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 3nvy_1_J 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 A N 1.823 124.644 122.820 0.001 0.000 2.330 3 A HA 0.654 4.974 4.320 -0.000 0.000 0.327 3 A C -0.874 176.710 177.584 -0.001 0.000 1.155 3 A CA -0.477 51.559 52.037 -0.001 0.000 0.803 3 A CB 0.682 19.686 19.000 0.006 0.000 1.208 3 A HN 0.269 nan 8.150 nan 0.000 0.477 4 D N 1.282 121.674 120.400 -0.013 0.000 2.344 4 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 4 D C -0.136 176.166 176.300 0.004 0.000 1.134 4 D CA 0.284 54.273 54.000 -0.018 0.000 0.930 4 D CB 0.954 41.717 40.800 -0.061 0.000 1.175 4 D HN 0.592 nan 8.370 nan 0.000 0.437 5 E N 0.475 120.691 120.200 0.026 0.000 2.338 5 E HA 0.217 4.567 4.350 -0.000 0.000 0.272 5 E C -0.462 176.210 176.600 0.121 0.000 1.029 5 E CA -0.544 55.897 56.400 0.069 0.000 0.872 5 E CB 1.183 30.932 29.700 0.081 0.000 1.015 5 E HN 0.121 nan 8.360 nan 0.000 0.417 6 L N 3.982 125.301 121.223 0.159 0.000 2.275 6 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 6 L C -1.283 175.757 176.870 0.284 0.000 1.046 6 L CA -0.499 54.524 54.840 0.304 0.000 0.805 6 L CB 1.334 43.534 42.059 0.236 0.000 1.193 6 L HN 0.244 nan 8.230 nan 0.000 0.426 7 V N 6.934 127.046 119.914 0.330 0.000 2.407 7 V HA 0.558 4.678 4.120 -0.000 0.000 0.291 7 V C -0.308 175.869 176.094 0.138 0.000 1.018 7 V CA -0.411 61.925 62.300 0.059 0.000 0.842 7 V CB 0.845 32.686 31.823 0.030 0.000 0.996 7 V HN 0.730 nan 8.190 nan 0.000 0.426 8 F N 2.442 122.324 119.950 -0.113 0.000 2.790 8 F HA 0.907 5.434 4.527 -0.000 0.000 0.337 8 F C -1.505 174.191 175.800 -0.172 0.000 1.163 8 F CA -1.479 56.507 58.000 -0.024 0.000 0.997 8 F CB 1.513 40.511 39.000 -0.005 0.000 1.437 8 F HN 0.221 nan 8.300 nan 0.000 0.512 9 F N 0.805 120.830 119.950 0.126 0.000 2.540 9 F HA 0.705 5.232 4.527 -0.000 0.000 0.317 9 F C -0.784 175.079 175.800 0.105 0.000 1.104 9 F CA -1.129 56.881 58.000 0.016 0.000 0.913 9 F CB 2.356 41.361 39.000 0.008 0.000 1.170 9 F HN 0.315 nan 8.300 nan 0.000 0.450 10 V N 3.423 123.437 119.914 0.167 0.000 2.483 10 V HA 0.309 4.429 4.120 -0.000 0.000 0.297 10 V C -0.502 175.658 176.094 0.110 0.000 1.027 10 V CA -1.325 61.070 62.300 0.158 0.000 0.855 10 V CB 1.455 33.367 31.823 0.149 0.000 0.995 10 V HN 0.824 nan 8.190 nan 0.000 0.424 11 N N 3.904 122.660 118.700 0.093 0.000 2.727 11 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 11 N C 1.155 176.710 175.510 0.075 0.000 1.048 11 N CA 1.591 54.673 53.050 0.054 0.000 0.714 11 N CB -1.053 37.447 38.487 0.022 0.000 0.959 11 N HN 1.613 nan 8.380 nan 0.000 0.544 12 G N -1.632 107.243 108.800 0.125 0.000 2.179 12 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 12 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 12 G C -0.061 174.991 174.900 0.253 0.000 0.977 12 G CA 0.739 45.928 45.100 0.150 0.000 0.641 12 G HN 0.479 nan 8.290 nan 0.000 0.533 13 K N 0.206 120.738 120.400 0.220 0.000 2.270 13 K HA 0.407 4.727 4.320 -0.000 0.000 0.255 13 K C -0.130 176.363 176.600 -0.177 0.000 0.936 13 K CA -0.854 55.481 56.287 0.081 0.000 0.809 13 K CB 2.056 34.556 32.500 0.001 0.000 1.131 13 K HN 0.142 nan 8.250 nan 0.000 0.427 14 K N 2.369 122.505 120.400 -0.440 0.000 2.339 14 K HA 0.165 4.485 4.320 -0.000 0.000 0.286 14 K C -0.826 175.397 176.600 -0.628 0.000 1.050 14 K CA -0.318 55.361 56.287 -1.014 0.000 0.956 14 K CB 0.693 32.706 32.500 -0.812 0.000 0.990 14 K HN 0.235 nan 8.250 nan 0.000 0.475 15 V N 5.485 124.942 119.914 -0.762 0.000 2.357 15 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 15 V C -0.584 175.161 176.094 -0.580 0.000 1.018 15 V CA -0.902 60.996 62.300 -0.671 0.000 0.841 15 V CB 1.554 32.730 31.823 -1.080 0.000 0.991 15 V HN 0.490 nan 8.190 nan 0.000 0.437 16 V N 3.964 123.689 119.914 -0.314 0.000 2.293 16 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 16 V C -0.036 176.018 176.094 -0.067 0.000 1.021 16 V CA -0.642 61.557 62.300 -0.169 0.000 0.815 16 V CB 1.376 33.135 31.823 -0.107 0.000 1.025 16 V HN 0.896 nan 8.190 nan 0.000 0.448 17 E N 3.839 124.029 120.200 -0.017 0.000 2.089 17 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 17 E C 0.704 177.351 176.600 0.078 0.000 1.023 17 E CA 0.018 56.469 56.400 0.085 0.000 0.819 17 E CB 1.124 30.914 29.700 0.151 0.000 1.076 17 E HN 0.518 nan 8.360 nan 0.000 0.396 18 K N 3.082 123.520 120.400 0.064 0.000 2.361 18 K HA 0.175 4.495 4.320 -0.000 0.000 0.196 18 K C -0.024 176.607 176.600 0.052 0.000 1.039 18 K CA 0.280 56.597 56.287 0.049 0.000 1.001 18 K CB 0.411 32.930 32.500 0.032 0.000 0.795 18 K HN 0.356 nan 8.250 nan 0.000 0.495 19 N N 0.991 119.732 118.700 0.069 0.000 2.642 19 N HA 0.141 4.881 4.740 -0.000 0.000 0.308 19 N C -1.289 174.271 175.510 0.082 0.000 1.914 19 N CA -0.087 53.001 53.050 0.063 0.000 0.893 19 N CB 1.533 40.051 38.487 0.051 0.000 1.322 19 N HN 0.015 nan 8.380 nan 0.000 0.490 20 A N 0.751 123.623 122.820 0.086 0.000 2.524 20 A HA 0.022 4.342 4.320 -0.000 0.000 0.250 20 A C 0.316 177.942 177.584 0.070 0.000 1.078 20 A CA 0.280 52.375 52.037 0.097 0.000 0.761 20 A CB 0.318 19.365 19.000 0.079 0.000 1.012 20 A HN 0.255 nan 8.150 nan 0.000 0.500 21 D N 3.393 123.841 120.400 0.081 0.000 2.295 21 D HA 0.284 4.924 4.640 -0.000 0.000 0.248 21 D C -1.662 174.665 176.300 0.045 0.000 1.154 21 D CA -1.718 52.316 54.000 0.057 0.000 0.857 21 D CB 1.453 42.290 40.800 0.061 0.000 1.117 21 D HN 0.173 nan 8.370 nan 0.000 0.468 22 P HA -0.109 nan 4.420 nan 0.000 0.220 22 P C 0.597 177.907 177.300 0.016 0.000 1.144 22 P CA 1.018 64.126 63.100 0.014 0.000 0.800 22 P CB 0.339 32.044 31.700 0.008 0.000 0.772 23 E N -1.563 118.652 120.200 0.025 0.000 2.435 23 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 23 E C 0.159 176.780 176.600 0.035 0.000 1.029 23 E CA 0.426 56.842 56.400 0.026 0.000 0.865 23 E CB -0.275 29.441 29.700 0.026 0.000 0.833 23 E HN 0.230 nan 8.360 nan 0.000 0.510 24 T N 2.263 116.847 114.554 0.050 0.000 2.814 24 T HA 0.086 4.436 4.350 -0.000 0.000 0.297 24 T C 0.369 175.102 174.700 0.056 0.000 0.956 24 T CA -0.149 61.997 62.100 0.077 0.000 1.123 24 T CB 0.982 69.932 68.868 0.137 0.000 0.902 24 T HN 0.142 nan 8.240 nan 0.000 0.528 25 T N 1.407 115.997 114.554 0.061 0.000 2.899 25 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 25 T C 1.339 176.076 174.700 0.062 0.000 1.004 25 T CA -1.009 61.115 62.100 0.040 0.000 1.043 25 T CB 0.795 69.686 68.868 0.039 0.000 1.013 25 T HN 0.279 nan 8.240 nan 0.000 0.518 26 L N 1.622 122.853 121.223 0.013 0.000 2.083 26 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 26 L C 2.124 179.051 176.870 0.095 0.000 1.083 26 L CA 1.507 56.360 54.840 0.022 0.000 0.752 26 L CB -1.300 40.726 42.059 -0.056 0.000 0.899 26 L HN 0.780 nan 8.230 nan 0.000 0.433 27 L N 0.136 121.398 121.223 0.064 0.000 1.989 27 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 27 L C 2.557 179.476 176.870 0.081 0.000 1.071 27 L CA 2.227 57.104 54.840 0.062 0.000 0.749 27 L CB -1.209 40.876 42.059 0.043 0.000 0.890 27 L HN 0.296 nan 8.230 nan 0.000 0.431 28 A N -1.560 121.312 122.820 0.088 0.000 1.908 28 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 28 A C 2.323 179.968 177.584 0.101 0.000 1.181 28 A CA 2.080 54.167 52.037 0.083 0.000 0.627 28 A CB -1.288 17.761 19.000 0.080 0.000 0.818 28 A HN 0.631 nan 8.150 nan 0.000 0.445 29 Y N 0.193 120.522 120.300 0.049 0.000 2.145 29 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 29 Y C 2.163 178.109 175.900 0.076 0.000 1.145 29 Y CA 1.918 60.066 58.100 0.079 0.000 1.148 29 Y CB -0.212 38.325 38.460 0.130 0.000 0.981 29 Y HN 0.230 nan 8.280 nan 0.000 0.507 30 L N -0.441 120.932 121.223 0.250 0.000 1.989 30 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 30 L C 2.596 179.499 176.870 0.056 0.000 1.071 30 L CA 1.771 56.706 54.840 0.159 0.000 0.749 30 L CB -0.530 41.600 42.059 0.119 0.000 0.890 30 L HN 0.170 nan 8.230 nan 0.000 0.431 31 R N -0.424 120.100 120.500 0.040 0.000 2.062 31 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 31 R C 2.221 178.512 176.300 -0.014 0.000 1.128 31 R CA 1.142 57.250 56.100 0.013 0.000 0.960 31 R CB -0.100 30.213 30.300 0.022 0.000 0.855 31 R HN 0.337 nan 8.270 nan 0.000 0.432 32 R N -0.317 120.162 120.500 -0.034 0.000 2.308 32 R HA 0.121 4.461 4.340 -0.000 0.000 0.202 32 R C 1.892 178.116 176.300 -0.126 0.000 0.898 32 R CA 0.122 56.187 56.100 -0.059 0.000 1.046 32 R CB 0.446 30.726 30.300 -0.033 0.000 1.026 32 R HN -0.024 nan 8.270 nan 0.000 0.512 33 K N 0.829 121.091 120.400 -0.229 0.000 2.344 33 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 33 K C 1.593 178.043 176.600 -0.250 0.000 1.132 33 K CA 0.476 56.554 56.287 -0.349 0.000 0.935 33 K CB 0.530 32.548 32.500 -0.804 0.000 1.089 33 K HN 0.087 nan 8.250 nan 0.000 0.496 34 L N -0.019 121.091 121.223 -0.189 0.000 2.416 34 L HA 0.165 4.505 4.340 -0.000 0.000 0.216 34 L C 0.919 177.765 176.870 -0.038 0.000 1.098 34 L CA 0.729 55.525 54.840 -0.072 0.000 0.840 34 L CB 0.117 42.195 42.059 0.033 0.000 0.981 34 L HN 0.497 nan 8.230 nan 0.000 0.462 35 G N 1.208 109.985 108.800 -0.038 0.000 2.160 35 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 35 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 35 G C 0.009 174.904 174.900 -0.008 0.000 1.022 35 G CA -0.228 44.858 45.100 -0.023 0.000 0.741 35 G HN 0.229 nan 8.290 nan 0.000 0.508 36 L N -0.035 121.189 121.223 0.003 0.000 2.321 36 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 36 L C 1.511 178.381 176.870 0.001 0.000 1.050 36 L CA -0.675 54.168 54.840 0.006 0.000 0.893 36 L CB 0.925 42.996 42.059 0.021 0.000 1.272 36 L HN 0.135 nan 8.230 nan 0.000 0.435 37 R N 1.112 121.608 120.500 -0.005 0.000 2.356 37 R HA 0.097 4.437 4.340 -0.000 0.000 0.234 37 R C 1.918 178.199 176.300 -0.032 0.000 0.929 37 R CA 0.269 56.364 56.100 -0.009 0.000 1.084 37 R CB 0.421 30.724 30.300 0.004 0.000 1.105 37 R HN 0.770 nan 8.270 nan 0.000 0.515 38 G N 0.355 109.131 108.800 -0.039 0.000 2.408 38 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 38 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 38 G C 0.561 175.399 174.900 -0.103 0.000 1.150 38 G CA 0.481 45.542 45.100 -0.065 0.000 0.776 38 G HN 0.183 nan 8.290 nan 0.000 0.542 39 T N 2.473 116.980 114.554 -0.079 0.000 2.779 39 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 39 T C -0.112 174.520 174.700 -0.114 0.000 0.938 39 T CA -0.129 61.919 62.100 -0.085 0.000 1.119 39 T CB 1.345 70.191 68.868 -0.036 0.000 0.891 39 T HN -0.016 nan 8.240 nan 0.000 0.526 40 K N 2.276 122.561 120.400 -0.191 0.000 2.156 40 K HA 0.484 4.804 4.320 -0.000 0.000 0.250 40 K C -0.553 175.998 176.600 -0.082 0.000 0.955 40 K CA -1.152 54.977 56.287 -0.264 0.000 0.855 40 K CB 2.079 34.081 32.500 -0.830 0.000 1.101 40 K HN 0.402 nan 8.250 nan 0.000 0.434 41 L N 0.986 122.237 121.223 0.048 0.000 2.260 41 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 41 L C 0.752 177.760 176.870 0.230 0.000 1.057 41 L CA 0.601 55.511 54.840 0.116 0.000 0.811 41 L CB 0.930 43.058 42.059 0.115 0.000 1.184 41 L HN 0.837 nan 8.230 nan 0.000 0.429 42 G N 2.302 111.210 108.800 0.180 0.000 2.833 42 G HA2 0.088 4.048 3.960 -0.000 0.000 0.214 42 G HA3 0.088 4.048 3.960 -0.000 0.000 0.214 42 G C 0.754 175.730 174.900 0.127 0.000 1.075 42 G CA 0.668 45.898 45.100 0.216 0.000 0.799 42 G HN 0.871 nan 8.290 nan 0.000 0.541 43 C N -3.756 115.601 119.300 0.096 0.000 4.543 43 C HA 0.542 5.002 4.460 -0.000 0.000 0.546 43 C C 2.026 177.051 174.990 0.057 0.000 1.292 43 C CA 0.648 59.708 59.018 0.070 0.000 2.519 43 C CB 0.226 28.006 27.740 0.065 0.000 3.583 43 C HN 1.419 nan 8.230 nan 0.000 0.489 44 G N 2.660 111.494 108.800 0.057 0.000 2.166 44 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 44 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 44 G C 0.191 175.114 174.900 0.039 0.000 0.986 44 G CA 1.231 46.359 45.100 0.046 0.000 0.683 44 G HN 1.215 nan 8.290 nan 0.000 0.527 45 E N -1.769 118.456 120.200 0.041 0.000 2.876 45 E HA 0.456 4.806 4.350 -0.000 0.000 0.208 45 E C 1.358 177.979 176.600 0.036 0.000 0.981 45 E CA 0.185 56.606 56.400 0.035 0.000 1.174 45 E CB 0.198 29.918 29.700 0.032 0.000 1.047 45 E HN 1.494 nan 8.360 nan 0.000 0.477 46 G N 0.424 109.248 108.800 0.040 0.000 2.162 46 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.260 46 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.260 46 G C 0.876 175.804 174.900 0.046 0.000 0.976 46 G CA 0.139 45.264 45.100 0.041 0.000 0.655 46 G HN 0.610 nan 8.290 nan 0.000 0.533 47 G N -0.774 108.057 108.800 0.050 0.000 2.986 47 G HA2 0.267 4.227 3.960 -0.000 0.000 0.213 47 G HA3 0.267 4.227 3.960 -0.000 0.000 0.213 47 G C 1.605 176.547 174.900 0.070 0.000 1.156 47 G CA 1.792 46.925 45.100 0.055 0.000 0.763 47 G HN 1.506 nan 8.290 nan 0.000 0.547 48 C N -2.860 116.487 119.300 0.078 0.000 3.364 48 C HA 0.584 5.044 4.460 -0.000 0.000 0.340 48 C C 2.121 177.171 174.990 0.101 0.000 1.336 48 C CA 0.567 59.642 59.018 0.096 0.000 1.778 48 C CB 0.034 27.835 27.740 0.101 0.000 2.398 48 C HN 1.048 nan 8.230 nan 0.000 0.667 49 G N 1.169 110.020 108.800 0.084 0.000 2.168 49 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.263 49 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.263 49 G C 1.244 176.181 174.900 0.062 0.000 0.977 49 G CA 0.843 45.992 45.100 0.082 0.000 0.659 49 G HN 1.509 nan 8.290 nan 0.000 0.533 50 A N -0.226 122.623 122.820 0.049 0.000 2.024 50 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 50 A C 2.520 180.076 177.584 -0.046 0.000 1.164 50 A CA 2.425 54.457 52.037 -0.009 0.000 0.643 50 A CB -0.871 18.127 19.000 -0.002 0.000 0.806 50 A HN 1.860 nan 8.150 nan 0.000 0.451 51 C N -1.690 117.606 119.300 -0.007 0.000 2.614 51 C HA 0.374 4.834 4.460 -0.000 0.000 0.299 51 C C 0.789 175.780 174.990 0.001 0.000 1.293 51 C CA -0.464 58.548 59.018 -0.009 0.000 1.713 51 C CB -2.201 25.546 27.740 0.013 0.000 1.890 51 C HN 0.322 nan 8.230 nan 0.000 0.602 52 T N 2.804 117.365 114.554 0.011 0.000 2.888 52 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 52 T C 0.295 174.995 174.700 0.001 0.000 1.001 52 T CA 0.604 62.717 62.100 0.022 0.000 1.147 52 T CB 0.780 69.679 68.868 0.051 0.000 0.931 52 T HN 0.864 nan 8.240 nan 0.000 0.541 53 V N 1.387 121.297 119.914 -0.007 0.000 3.141 53 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 53 V C -0.567 175.500 176.094 -0.045 0.000 1.157 53 V CA -1.505 60.777 62.300 -0.029 0.000 1.041 53 V CB 2.291 34.095 31.823 -0.031 0.000 1.071 53 V HN 0.864 nan 8.190 nan 0.000 0.441 54 M N 2.539 122.105 119.600 -0.057 0.000 2.238 54 M HA 0.629 5.109 4.480 -0.000 0.000 0.350 54 M C -1.592 174.601 176.300 -0.179 0.000 1.138 54 M CA -0.554 54.692 55.300 -0.091 0.000 1.040 54 M CB 1.162 33.768 32.600 0.011 0.000 1.639 54 M HN 0.743 nan 8.290 nan 0.000 0.451 55 L N 2.966 123.932 121.223 -0.429 0.000 2.331 55 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 55 L C -0.495 176.065 176.870 -0.516 0.000 1.022 55 L CA -0.626 53.894 54.840 -0.533 0.000 0.812 55 L CB 2.234 43.802 42.059 -0.818 0.000 1.257 55 L HN 0.698 nan 8.230 nan 0.000 0.435 56 S N 1.586 117.151 115.700 -0.225 0.000 2.548 56 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 56 S C -1.334 173.250 174.600 -0.028 0.000 1.129 56 S CA -0.862 57.291 58.200 -0.078 0.000 0.931 56 S CB 2.216 65.470 63.200 0.091 0.000 1.068 56 S HN 0.647 nan 8.310 nan 0.000 0.480 57 K N 0.888 121.284 120.400 -0.006 0.000 2.575 57 K HA 0.378 4.698 4.320 -0.000 0.000 0.279 57 K C -1.774 174.861 176.600 0.058 0.000 0.969 57 K CA -1.011 55.313 56.287 0.061 0.000 0.868 57 K CB 1.033 33.607 32.500 0.123 0.000 1.457 57 K HN 0.524 nan 8.250 nan 0.000 0.426 58 Y N 2.310 122.597 120.300 -0.022 0.000 2.480 58 Y HA 0.106 4.656 4.550 -0.000 0.000 0.341 58 Y C -0.400 175.499 175.900 -0.002 0.000 1.031 58 Y CA -0.075 58.009 58.100 -0.026 0.000 1.295 58 Y CB 0.738 39.184 38.460 -0.024 0.000 1.162 58 Y HN 0.660 nan 8.280 nan 0.000 0.523 59 D N 7.080 127.188 120.400 -0.486 0.000 2.365 59 D HA 0.070 4.710 4.640 -0.000 0.000 0.237 59 D C 0.916 176.796 176.300 -0.699 0.000 1.190 59 D CA -0.008 53.745 54.000 -0.412 0.000 0.867 59 D CB 0.697 41.344 40.800 -0.254 0.000 1.050 59 D HN 0.752 nan 8.370 nan 0.000 0.491 60 R N 2.887 123.095 120.500 -0.486 0.000 2.103 60 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 60 R C 1.744 177.921 176.300 -0.204 0.000 1.142 60 R CA 0.824 56.747 56.100 -0.295 0.000 0.960 60 R CB -0.400 29.905 30.300 0.008 0.000 0.858 60 R HN 0.467 nan 8.270 nan 0.000 0.439 61 L N 1.283 122.407 121.223 -0.164 0.000 1.973 61 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 61 L C 2.091 178.886 176.870 -0.125 0.000 1.073 61 L CA 1.783 56.557 54.840 -0.110 0.000 0.746 61 L CB -0.538 41.469 42.059 -0.087 0.000 0.891 61 L HN 0.116 nan 8.230 nan 0.000 0.433 62 Q N -1.027 118.680 119.800 -0.155 0.000 2.541 62 Q HA -0.169 4.171 4.340 -0.000 0.000 0.215 62 Q C 0.716 176.630 176.000 -0.144 0.000 0.977 62 Q CA 0.829 56.553 55.803 -0.132 0.000 0.934 62 Q CB 0.046 28.709 28.738 -0.127 0.000 0.988 62 Q HN 0.587 nan 8.270 nan 0.000 0.521 63 D N -0.677 119.592 120.400 -0.217 0.000 3.429 63 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 63 D C -0.001 176.140 176.300 -0.265 0.000 1.351 63 D CA 1.899 55.780 54.000 -0.199 0.000 2.227 63 D CB -0.651 40.126 40.800 -0.038 0.000 1.277 63 D HN 0.125 nan 8.370 nan 0.000 0.455 64 K N 0.210 120.510 120.400 -0.166 0.000 2.136 64 K HA 0.441 4.761 4.320 -0.000 0.000 0.237 64 K C 0.319 176.850 176.600 -0.114 0.000 1.048 64 K CA -0.297 55.940 56.287 -0.084 0.000 0.880 64 K CB 0.318 32.781 32.500 -0.061 0.000 1.105 64 K HN 0.191 nan 8.250 nan 0.000 0.507 65 I N 3.072 123.610 120.570 -0.054 0.000 2.352 65 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 65 I C 0.214 176.158 176.117 -0.288 0.000 1.036 65 I CA -0.264 60.958 61.300 -0.129 0.000 1.336 65 I CB 0.380 38.315 38.000 -0.108 0.000 1.407 65 I HN 0.399 nan 8.210 nan 0.000 0.497 66 I N 3.653 124.065 120.570 -0.263 0.000 2.498 66 I HA 0.497 4.667 4.170 -0.000 0.000 0.301 66 I C -0.586 175.335 176.117 -0.326 0.000 0.984 66 I CA -0.540 60.625 61.300 -0.224 0.000 1.204 66 I CB 1.391 39.379 38.000 -0.019 0.000 1.362 66 I HN 0.424 nan 8.210 nan 0.000 0.471 67 H N 5.715 124.846 119.070 0.103 0.000 2.547 67 H HA 0.601 5.157 4.556 -0.000 0.000 0.342 67 H C -1.171 174.234 175.328 0.129 0.000 1.048 67 H CA -0.443 55.618 56.048 0.022 0.000 1.204 67 H CB 1.747 31.483 29.762 -0.042 0.000 1.493 67 H HN 0.730 nan 8.280 nan 0.000 0.511 68 F N -0.475 119.520 119.950 0.076 0.000 2.662 68 F HA 0.538 5.065 4.527 -0.000 0.000 0.312 68 F C -0.310 175.505 175.800 0.025 0.000 1.113 68 F CA -1.284 56.730 58.000 0.024 0.000 0.951 68 F CB 1.127 40.124 39.000 -0.005 0.000 1.344 68 F HN 0.347 nan 8.300 nan 0.000 0.462 69 S N 1.277 117.084 115.700 0.178 0.000 2.610 69 S HA 0.926 5.396 4.470 -0.000 0.000 0.273 69 S C -0.525 174.178 174.600 0.171 0.000 1.274 69 S CA 0.057 58.308 58.200 0.085 0.000 1.023 69 S CB 1.346 64.582 63.200 0.060 0.000 0.962 69 S HN 1.676 nan 8.310 nan 0.000 0.523 70 A N 1.786 124.659 122.820 0.088 0.000 2.606 70 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 70 A C -1.237 176.381 177.584 0.058 0.000 1.082 70 A CA -1.054 51.050 52.037 0.111 0.000 0.685 70 A CB 1.034 20.106 19.000 0.121 0.000 1.284 70 A HN 0.752 nan 8.150 nan 0.000 0.408 71 N N 1.289 120.023 118.700 0.057 0.000 2.420 71 N HA 0.397 5.137 4.740 -0.000 0.000 0.249 71 N C 1.021 176.548 175.510 0.029 0.000 1.033 71 N CA 0.510 53.585 53.050 0.042 0.000 0.944 71 N CB 1.650 40.163 38.487 0.044 0.000 1.113 71 N HN 0.770 nan 8.380 nan 0.000 0.502 72 A N 1.537 124.369 122.820 0.019 0.000 2.125 72 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 72 A C 2.136 179.732 177.584 0.020 0.000 1.156 72 A CA 1.081 53.126 52.037 0.012 0.000 0.671 72 A CB -0.603 18.404 19.000 0.011 0.000 0.794 72 A HN 0.858 nan 8.150 nan 0.000 0.459 73 C N -2.586 116.730 119.300 0.027 0.000 2.481 73 C HA 0.348 4.808 4.460 -0.000 0.000 0.275 73 C C 1.876 176.882 174.990 0.028 0.000 1.419 73 C CA 0.583 59.620 59.018 0.032 0.000 1.773 73 C CB -1.336 26.427 27.740 0.038 0.000 1.862 73 C HN 0.443 nan 8.230 nan 0.000 0.530 74 L N 0.501 121.739 121.223 0.024 0.000 2.817 74 L HA 0.371 4.711 4.340 -0.000 0.000 0.248 74 L C 1.515 178.392 176.870 0.012 0.000 1.133 74 L CA 0.202 55.054 54.840 0.020 0.000 0.935 74 L CB -0.116 41.957 42.059 0.024 0.000 1.266 74 L HN 0.206 nan 8.230 nan 0.000 0.535 75 A N 1.845 124.668 122.820 0.006 0.000 2.410 75 A HA 0.425 4.745 4.320 -0.000 0.000 0.292 75 A C -2.362 175.200 177.584 -0.037 0.000 1.232 75 A CA -1.044 50.986 52.037 -0.013 0.000 0.893 75 A CB -0.589 18.397 19.000 -0.023 0.000 1.131 75 A HN -0.088 nan 8.150 nan 0.000 0.530 76 P HA 0.111 nan 4.420 nan 0.000 0.271 76 P C 1.197 178.431 177.300 -0.110 0.000 1.216 76 P CA -0.332 62.739 63.100 -0.048 0.000 0.771 76 P CB 0.539 32.221 31.700 -0.031 0.000 0.864 77 I N -0.103 120.379 120.570 -0.146 0.000 2.454 77 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 77 I C 1.143 177.119 176.117 -0.236 0.000 1.156 77 I CA 1.478 62.590 61.300 -0.314 0.000 1.433 77 I CB -0.963 36.823 38.000 -0.356 0.000 1.082 77 I HN 0.157 nan 8.210 nan 0.000 0.432 78 C N 2.007 121.243 119.300 -0.107 0.000 2.449 78 C HA -0.039 4.421 4.460 -0.000 0.000 0.283 78 C C 2.824 177.788 174.990 -0.043 0.000 1.453 78 C CA 1.413 60.398 59.018 -0.054 0.000 1.779 78 C CB -1.777 25.945 27.740 -0.029 0.000 1.779 78 C HN 0.723 nan 8.230 nan 0.000 0.546 79 T N -2.287 112.230 114.554 -0.062 0.000 3.100 79 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 79 T C 1.020 175.705 174.700 -0.024 0.000 1.118 79 T CA 0.649 62.731 62.100 -0.030 0.000 1.058 79 T CB -0.281 68.574 68.868 -0.021 0.000 0.953 79 T HN 0.499 nan 8.240 nan 0.000 0.515 80 L N 0.319 121.484 121.223 -0.096 0.000 2.667 80 L HA 0.366 4.706 4.340 -0.000 0.000 0.232 80 L C 0.659 177.560 176.870 0.052 0.000 1.138 80 L CA -0.633 54.131 54.840 -0.126 0.000 0.921 80 L CB -0.636 41.130 42.059 -0.488 0.000 1.180 80 L HN 0.281 nan 8.230 nan 0.000 0.487 81 H N 0.706 119.793 119.070 0.028 0.000 3.107 81 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 81 H C 0.277 175.732 175.328 0.211 0.000 0.981 81 H CA 0.649 56.762 56.048 0.108 0.000 1.443 81 H CB 0.010 29.756 29.762 -0.026 0.000 1.479 81 H HN 0.153 nan 8.280 nan 0.000 0.564 82 H N 0.733 119.726 119.070 -0.127 0.000 2.936 82 H HA -0.164 4.392 4.556 -0.000 0.000 0.276 82 H C -0.719 174.664 175.328 0.091 0.000 1.216 82 H CA 0.717 56.756 56.048 -0.016 0.000 1.132 82 H CB -2.038 27.708 29.762 -0.027 0.000 1.303 82 H HN 0.259 nan 8.280 nan 0.000 0.370 83 V N -0.617 119.439 119.914 0.237 0.000 2.732 83 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 83 V C 0.662 176.881 176.094 0.209 0.000 1.053 83 V CA -0.371 62.026 62.300 0.161 0.000 0.957 83 V CB 2.133 34.007 31.823 0.085 0.000 1.018 83 V HN 0.490 nan 8.190 nan 0.000 0.452 84 A N 3.459 126.354 122.820 0.124 0.000 2.271 84 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 84 A C -0.675 176.963 177.584 0.090 0.000 1.245 84 A CA -0.451 51.675 52.037 0.150 0.000 0.857 84 A CB 0.918 19.954 19.000 0.060 0.000 1.175 84 A HN 0.632 nan 8.150 nan 0.000 0.512 85 V N 2.551 122.548 119.914 0.139 0.000 2.439 85 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 85 V C 0.319 176.448 176.094 0.057 0.000 1.039 85 V CA -0.180 62.162 62.300 0.070 0.000 0.913 85 V CB 1.490 33.380 31.823 0.111 0.000 0.983 85 V HN 0.886 nan 8.190 nan 0.000 0.460 86 T N 3.440 117.997 114.554 0.004 0.000 2.792 86 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 86 T C 0.221 174.883 174.700 -0.064 0.000 0.990 86 T CA -0.487 61.594 62.100 -0.031 0.000 0.960 86 T CB 1.484 70.325 68.868 -0.046 0.000 0.939 86 T HN 0.940 nan 8.240 nan 0.000 0.439 87 T N -0.808 113.704 114.554 -0.070 0.000 2.922 87 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 87 T C 1.547 176.165 174.700 -0.137 0.000 1.005 87 T CA -0.633 61.420 62.100 -0.079 0.000 0.982 87 T CB 1.019 69.865 68.868 -0.036 0.000 1.158 87 T HN 0.196 nan 8.240 nan 0.000 0.566 88 V N 1.407 121.252 119.914 -0.115 0.000 2.392 88 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 88 V C 2.578 178.602 176.094 -0.117 0.000 1.059 88 V CA 2.513 64.736 62.300 -0.129 0.000 1.051 88 V CB -1.052 30.722 31.823 -0.083 0.000 0.658 88 V HN 0.950 nan 8.190 nan 0.000 0.455 89 E N 0.085 120.237 120.200 -0.080 0.000 2.418 89 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 89 E C 2.052 178.612 176.600 -0.065 0.000 1.026 89 E CA 1.123 57.489 56.400 -0.057 0.000 0.862 89 E CB -0.688 28.993 29.700 -0.032 0.000 0.799 89 E HN 0.617 nan 8.360 nan 0.000 0.518 90 G N 2.103 110.846 108.800 -0.096 0.000 2.744 90 G HA2 0.016 3.976 3.960 -0.000 0.000 0.211 90 G HA3 0.016 3.976 3.960 -0.000 0.000 0.211 90 G C 1.613 176.426 174.900 -0.146 0.000 1.143 90 G CA 0.640 45.681 45.100 -0.098 0.000 0.788 90 G HN 0.461 nan 8.290 nan 0.000 0.534 91 I N -3.892 116.553 120.570 -0.210 0.000 4.187 91 I HA 0.605 4.775 4.170 -0.000 0.000 0.326 91 I C 0.716 176.807 176.117 -0.044 0.000 1.302 91 I CA 0.173 61.319 61.300 -0.257 0.000 1.196 91 I CB 0.996 38.572 38.000 -0.708 0.000 1.095 91 I HN 0.052 nan 8.210 nan 0.000 0.411 92 G N 0.245 109.029 108.800 -0.026 0.000 2.355 92 G HA2 0.454 4.413 3.960 -0.000 0.000 0.296 92 G HA3 0.454 4.413 3.960 -0.000 0.000 0.296 92 G C -1.780 173.127 174.900 0.012 0.000 1.507 92 G CA 0.084 45.204 45.100 0.033 0.000 0.823 92 G HN 0.211 nan 8.290 nan 0.000 0.569 93 S N -1.696 114.016 115.700 0.021 0.000 2.550 93 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 93 S C 1.235 175.846 174.600 0.018 0.000 1.145 93 S CA 0.876 59.084 58.200 0.013 0.000 0.852 93 S CB 1.368 64.572 63.200 0.006 0.000 1.119 93 S HN 1.874 nan 8.310 nan 0.000 0.465 94 T N 1.102 115.666 114.554 0.016 0.000 3.051 94 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 94 T C 1.146 175.853 174.700 0.012 0.000 1.127 94 T CA 0.765 62.874 62.100 0.015 0.000 1.107 94 T CB -0.315 68.561 68.868 0.013 0.000 0.898 94 T HN 0.618 nan 8.240 nan 0.000 0.517 95 K N 0.850 121.256 120.400 0.010 0.000 2.262 95 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 95 K C 2.379 178.985 176.600 0.009 0.000 1.049 95 K CA 1.363 57.655 56.287 0.008 0.000 0.979 95 K CB 0.157 32.661 32.500 0.006 0.000 0.773 95 K HN 0.635 nan 8.250 nan 0.000 0.474 96 T N -1.979 112.582 114.554 0.011 0.000 3.571 96 T HA 0.205 4.555 4.350 -0.000 0.000 0.217 96 T C 0.356 175.065 174.700 0.016 0.000 0.925 96 T CA -0.441 61.667 62.100 0.013 0.000 1.376 96 T CB 0.290 69.166 68.868 0.014 0.000 1.375 96 T HN -0.063 nan 8.240 nan 0.000 0.404 97 R N -0.035 120.478 120.500 0.021 0.000 2.579 97 R HA 0.485 4.825 4.340 -0.000 0.000 0.260 97 R C -1.720 174.603 176.300 0.039 0.000 1.103 97 R CA -0.640 55.475 56.100 0.025 0.000 0.942 97 R CB 1.608 31.922 30.300 0.023 0.000 1.251 97 R HN 0.380 nan 8.270 nan 0.000 0.450 98 L N 3.632 124.880 121.223 0.043 0.000 2.439 98 L HA 0.218 4.558 4.340 -0.000 0.000 0.269 98 L C 0.880 177.808 176.870 0.097 0.000 1.179 98 L CA -0.294 54.588 54.840 0.070 0.000 0.828 98 L CB 0.503 42.601 42.059 0.065 0.000 1.106 98 L HN 0.511 nan 8.230 nan 0.000 0.467 99 H N 4.387 123.488 119.070 0.052 0.000 2.790 99 H HA 0.041 4.597 4.556 -0.000 0.000 0.358 99 H C -1.805 173.608 175.328 0.142 0.000 1.103 99 H CA -1.226 54.876 56.048 0.089 0.000 1.426 99 H CB 1.703 31.510 29.762 0.076 0.000 1.424 99 H HN 0.346 nan 8.280 nan 0.000 0.599 100 P HA -0.201 nan 4.420 nan 0.000 0.217 100 P C 1.675 179.257 177.300 0.470 0.000 1.148 100 P CA 0.924 64.090 63.100 0.111 0.000 0.834 100 P CB 0.265 32.022 31.700 0.094 0.000 0.783 101 V N -0.625 119.689 119.914 0.666 0.000 2.407 101 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 101 V C 2.420 178.813 176.094 0.499 0.000 1.055 101 V CA 1.877 64.513 62.300 0.562 0.000 1.049 101 V CB -1.134 30.851 31.823 0.269 0.000 0.662 101 V HN 0.214 nan 8.190 nan 0.000 0.455 102 Q N -0.556 119.457 119.800 0.355 0.000 2.083 102 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 102 Q C 2.306 178.408 176.000 0.170 0.000 0.969 102 Q CA 1.476 57.413 55.803 0.222 0.000 0.838 102 Q CB -0.163 28.668 28.738 0.154 0.000 0.900 102 Q HN 0.685 nan 8.270 nan 0.000 0.436 103 E N 0.857 121.154 120.200 0.162 0.000 2.058 103 E HA -0.199 4.150 4.350 -0.000 0.000 0.194 103 E C 2.073 178.722 176.600 0.083 0.000 0.997 103 E CA 1.007 57.465 56.400 0.095 0.000 0.801 103 E CB -0.116 29.630 29.700 0.075 0.000 0.746 103 E HN 0.286 nan 8.360 nan 0.000 0.450 104 R N 0.409 121.009 120.500 0.167 0.000 2.090 104 R HA 0.023 4.362 4.340 -0.000 0.000 0.228 104 R C 2.513 178.817 176.300 0.005 0.000 1.110 104 R CA 0.605 56.772 56.100 0.112 0.000 0.973 104 R CB -0.247 30.186 30.300 0.222 0.000 0.869 104 R HN 0.192 nan 8.270 nan 0.000 0.440 105 I N 0.660 121.254 120.570 0.040 0.000 2.394 105 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 105 I C 2.139 178.185 176.117 -0.117 0.000 1.136 105 I CA 1.064 62.263 61.300 -0.168 0.000 1.425 105 I CB -0.056 37.871 38.000 -0.121 0.000 1.079 105 I HN 0.165 nan 8.210 nan 0.000 0.425 106 A N 0.799 123.590 122.820 -0.048 0.000 1.855 106 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 106 A C 2.267 179.761 177.584 -0.149 0.000 1.191 106 A CA 1.580 53.578 52.037 -0.064 0.000 0.613 106 A CB -0.499 18.490 19.000 -0.018 0.000 0.829 106 A HN 0.368 nan 8.150 nan 0.000 0.442 107 K N 0.231 120.539 120.400 -0.154 0.000 2.362 107 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 107 K C 1.419 177.752 176.600 -0.444 0.000 1.046 107 K CA 1.120 57.262 56.287 -0.243 0.000 0.952 107 K CB -0.028 32.392 32.500 -0.134 0.000 0.753 107 K HN 0.357 nan 8.250 nan 0.000 0.466 108 S N -0.018 115.473 115.700 -0.348 0.000 2.605 108 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 108 S C -0.447 173.994 174.600 -0.265 0.000 0.958 108 S CA -0.181 57.837 58.200 -0.304 0.000 0.919 108 S CB -0.080 63.010 63.200 -0.184 0.000 0.780 108 S HN 0.315 nan 8.310 nan 0.000 0.507 109 H N -1.107 117.924 119.070 -0.065 0.000 2.903 109 H HA -0.143 4.413 4.556 -0.000 0.000 0.285 109 H C 1.116 176.393 175.328 -0.086 0.000 1.231 109 H CA 0.662 56.672 56.048 -0.062 0.000 1.135 109 H CB -1.795 27.938 29.762 -0.049 0.000 1.328 109 H HN 0.502 nan 8.280 nan 0.000 0.388 110 G N -0.265 108.487 108.800 -0.080 0.000 3.141 110 G HA2 0.188 4.148 3.960 -0.000 0.000 0.218 110 G HA3 0.188 4.148 3.960 -0.000 0.000 0.218 110 G C 0.419 175.261 174.900 -0.096 0.000 1.170 110 G CA 0.750 45.774 45.100 -0.126 0.000 0.769 110 G HN 0.342 nan 8.290 nan 0.000 0.546 111 S N -0.811 114.859 115.700 -0.050 0.000 2.707 111 S HA 0.485 4.955 4.470 -0.000 0.000 0.303 111 S C 0.315 174.912 174.600 -0.006 0.000 1.132 111 S CA -0.644 57.539 58.200 -0.029 0.000 1.046 111 S CB 1.675 64.865 63.200 -0.017 0.000 1.004 111 S HN 0.328 nan 8.310 nan 0.000 0.483 112 Q N 1.644 121.437 119.800 -0.010 0.000 2.453 112 Q HA 0.086 4.426 4.340 -0.000 0.000 0.192 112 Q C 2.311 178.317 176.000 0.010 0.000 0.965 112 Q CA 0.871 56.672 55.803 -0.004 0.000 0.836 112 Q CB -0.544 28.180 28.738 -0.022 0.000 1.069 112 Q HN 0.965 nan 8.270 nan 0.000 0.594 113 C N -0.222 119.085 119.300 0.012 0.000 2.419 113 C HA 0.233 4.693 4.460 -0.000 0.000 0.281 113 C C 1.739 176.774 174.990 0.075 0.000 1.336 113 C CA 0.544 59.582 59.018 0.034 0.000 1.770 113 C CB -1.220 26.534 27.740 0.024 0.000 1.929 113 C HN 0.904 nan 8.230 nan 0.000 0.509 114 G N -0.891 107.953 108.800 0.074 0.000 2.176 114 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 114 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 114 G C 0.363 175.337 174.900 0.124 0.000 0.979 114 G CA 0.465 45.612 45.100 0.079 0.000 0.641 114 G HN 0.579 nan 8.290 nan 0.000 0.530 115 F N 1.266 121.211 119.950 -0.007 0.000 2.367 115 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 115 F C 2.762 178.568 175.800 0.010 0.000 1.094 115 F CA 1.909 59.910 58.000 0.002 0.000 1.409 115 F CB -0.169 38.831 39.000 0.001 0.000 1.064 115 F HN 0.568 nan 8.300 nan 0.000 0.528 116 C N -1.740 117.618 119.300 0.096 0.000 2.594 116 C HA 0.101 4.561 4.460 -0.000 0.000 0.265 116 C C 2.392 177.384 174.990 0.004 0.000 1.351 116 C CA 0.650 59.689 59.018 0.035 0.000 1.744 116 C CB -1.628 26.147 27.740 0.057 0.000 1.890 116 C HN 0.353 nan 8.230 nan 0.000 0.551 117 T N 2.907 117.459 114.554 -0.003 0.000 2.708 117 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 117 T C -0.323 174.387 174.700 0.016 0.000 1.037 117 T CA 2.286 64.392 62.100 0.010 0.000 1.146 117 T CB -1.365 67.509 68.868 0.011 0.000 0.865 117 T HN 0.422 nan 8.240 nan 0.000 0.435 118 P HA -0.041 nan 4.420 nan 0.000 0.216 118 P C 1.779 179.075 177.300 -0.006 0.000 1.150 118 P CA 1.184 64.265 63.100 -0.032 0.000 0.837 118 P CB -0.505 31.144 31.700 -0.085 0.000 0.786 119 G N -0.294 108.502 108.800 -0.006 0.000 2.421 119 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 119 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 119 G C 1.547 176.516 174.900 0.115 0.000 1.171 119 G CA 0.571 45.694 45.100 0.038 0.000 0.775 119 G HN 0.228 nan 8.290 nan 0.000 0.543 120 I N 0.330 120.979 120.570 0.132 0.000 2.226 120 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 120 I C 2.803 179.094 176.117 0.291 0.000 1.100 120 I CA 0.367 61.799 61.300 0.220 0.000 1.374 120 I CB -0.170 37.871 38.000 0.069 0.000 1.057 120 I HN 0.026 nan 8.210 nan 0.000 0.413 121 V N 0.493 120.526 119.914 0.198 0.000 2.282 121 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 121 V C 2.513 178.663 176.094 0.093 0.000 1.057 121 V CA 1.739 64.137 62.300 0.163 0.000 1.032 121 V CB -0.520 31.360 31.823 0.095 0.000 0.645 121 V HN 0.386 nan 8.190 nan 0.000 0.447 122 M N -0.574 119.063 119.600 0.063 0.000 2.229 122 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 122 M C 2.387 178.734 176.300 0.079 0.000 1.063 122 M CA 1.405 56.730 55.300 0.041 0.000 1.114 122 M CB -1.511 31.088 32.600 -0.001 0.000 1.387 122 M HN 0.348 nan 8.290 nan 0.000 0.420 123 S N 0.583 116.358 115.700 0.125 0.000 2.356 123 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 123 S C 1.869 176.438 174.600 -0.053 0.000 1.032 123 S CA 1.445 59.694 58.200 0.081 0.000 1.005 123 S CB -0.231 63.112 63.200 0.239 0.000 0.867 123 S HN 0.401 nan 8.310 nan 0.000 0.449 124 M N 0.430 120.057 119.600 0.045 0.000 2.132 124 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 124 M C 1.755 177.882 176.300 -0.289 0.000 1.065 124 M CA 1.464 56.618 55.300 -0.243 0.000 1.122 124 M CB -0.775 31.484 32.600 -0.569 0.000 1.365 124 M HN 0.396 nan 8.290 nan 0.000 0.411 125 Y N 0.330 120.451 120.300 -0.297 0.000 2.128 125 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 125 Y C 2.064 177.803 175.900 -0.267 0.000 1.154 125 Y CA 2.555 60.459 58.100 -0.327 0.000 1.149 125 Y CB -0.874 37.388 38.460 -0.331 0.000 0.976 125 Y HN 0.300 nan 8.280 nan 0.000 0.505 126 T N 1.395 115.873 114.554 -0.126 0.000 2.652 126 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 126 T C 1.784 176.349 174.700 -0.226 0.000 1.039 126 T CA 1.624 63.627 62.100 -0.161 0.000 1.153 126 T CB -0.840 68.002 68.868 -0.043 0.000 0.863 126 T HN 0.342 nan 8.240 nan 0.000 0.428 127 L N 1.245 122.328 121.223 -0.234 0.000 1.978 127 L HA -0.100 4.240 4.340 -0.000 0.000 0.218 127 L C 2.221 178.937 176.870 -0.257 0.000 1.075 127 L CA 1.768 56.466 54.840 -0.238 0.000 0.767 127 L CB -0.884 41.001 42.059 -0.291 0.000 0.890 127 L HN 0.281 nan 8.230 nan 0.000 0.434 128 L N -0.866 120.148 121.223 -0.348 0.000 2.187 128 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 128 L C 2.633 179.301 176.870 -0.338 0.000 1.100 128 L CA 0.732 55.367 54.840 -0.341 0.000 0.765 128 L CB -0.731 41.084 42.059 -0.407 0.000 0.904 128 L HN 0.256 nan 8.230 nan 0.000 0.437 129 R N 0.065 120.291 120.500 -0.457 0.000 2.189 129 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 129 R C 1.657 177.847 176.300 -0.183 0.000 1.092 129 R CA 0.819 56.661 56.100 -0.430 0.000 0.989 129 R CB -0.625 29.281 30.300 -0.656 0.000 0.876 129 R HN 0.530 nan 8.270 nan 0.000 0.457 130 N N 0.037 118.662 118.700 -0.124 0.000 2.439 130 N HA -0.057 4.682 4.740 -0.000 0.000 0.176 130 N C 0.028 175.505 175.510 -0.055 0.000 1.029 130 N CA 0.401 53.428 53.050 -0.037 0.000 0.886 130 N CB 0.397 38.870 38.487 -0.024 0.000 1.057 130 N HN 0.023 nan 8.380 nan 0.000 0.437 131 Q N 0.533 120.279 119.800 -0.090 0.000 2.695 131 Q HA 0.335 4.675 4.340 -0.000 0.000 0.246 131 Q C -2.474 173.479 176.000 -0.079 0.000 0.961 131 Q CA -1.659 54.101 55.803 -0.071 0.000 0.708 131 Q CB 1.859 30.558 28.738 -0.065 0.000 1.282 131 Q HN -0.070 nan 8.270 nan 0.000 0.482 132 P HA -0.034 nan 4.420 nan 0.000 0.230 132 P C -0.481 176.824 177.300 0.008 0.000 1.158 132 P CA 0.748 63.823 63.100 -0.041 0.000 0.769 132 P CB 0.405 32.091 31.700 -0.024 0.000 0.807 133 E N 0.020 120.225 120.200 0.008 0.000 3.374 133 E HA 0.201 4.551 4.350 -0.000 0.000 0.223 133 E C -2.444 174.170 176.600 0.024 0.000 1.210 133 E CA -2.166 54.255 56.400 0.035 0.000 0.987 133 E CB 1.055 30.773 29.700 0.029 0.000 1.322 133 E HN 0.142 nan 8.360 nan 0.000 0.404 134 P HA 0.109 nan 4.420 nan 0.000 0.279 134 P C -0.046 177.272 177.300 0.030 0.000 1.276 134 P CA -0.310 62.792 63.100 0.005 0.000 0.801 134 P CB 0.980 32.664 31.700 -0.027 0.000 1.127 135 T N -3.386 111.180 114.554 0.020 0.000 2.902 135 T HA 0.215 4.565 4.350 -0.000 0.000 0.280 135 T C 1.478 176.208 174.700 0.049 0.000 0.992 135 T CA -0.673 61.447 62.100 0.034 0.000 1.015 135 T CB 0.085 68.966 68.868 0.021 0.000 1.044 135 T HN 0.066 nan 8.240 nan 0.000 0.520 136 V N 1.498 121.450 119.914 0.063 0.000 2.317 136 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 136 V C 2.720 178.855 176.094 0.069 0.000 1.065 136 V CA 2.321 64.670 62.300 0.082 0.000 1.049 136 V CB -1.149 30.719 31.823 0.074 0.000 0.651 136 V HN 0.897 nan 8.190 nan 0.000 0.450 137 E N -0.060 120.165 120.200 0.042 0.000 2.072 137 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 137 E C 2.240 178.846 176.600 0.009 0.000 0.985 137 E CA 1.184 57.601 56.400 0.028 0.000 0.801 137 E CB -0.295 29.415 29.700 0.015 0.000 0.750 137 E HN 0.662 nan 8.360 nan 0.000 0.452 138 E N 0.185 120.381 120.200 -0.006 0.000 2.130 138 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 138 E C 2.052 178.608 176.600 -0.073 0.000 0.998 138 E CA 0.995 57.369 56.400 -0.043 0.000 0.806 138 E CB -0.196 29.477 29.700 -0.045 0.000 0.738 138 E HN 0.289 nan 8.360 nan 0.000 0.459 139 I N 0.809 121.372 120.570 -0.012 0.000 2.142 139 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 139 I C 2.626 178.782 176.117 0.065 0.000 1.078 139 I CA 1.326 62.642 61.300 0.026 0.000 1.343 139 I CB -0.217 37.892 38.000 0.182 0.000 1.046 139 I HN 0.088 nan 8.210 nan 0.000 0.405 140 E N 0.938 121.218 120.200 0.133 0.000 2.160 140 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 140 E C 1.582 178.231 176.600 0.082 0.000 0.991 140 E CA 1.679 58.189 56.400 0.184 0.000 0.810 140 E CB 0.036 29.807 29.700 0.117 0.000 0.742 140 E HN 0.370 nan 8.360 nan 0.000 0.466 141 D N -0.679 119.702 120.400 -0.031 0.000 2.183 141 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 141 D C 1.680 177.884 176.300 -0.161 0.000 0.969 141 D CA 1.149 55.106 54.000 -0.071 0.000 0.842 141 D CB -0.097 40.661 40.800 -0.070 0.000 0.957 141 D HN 0.308 nan 8.370 nan 0.000 0.484 142 A N -0.590 122.010 122.820 -0.367 0.000 2.070 142 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 142 A C 1.317 178.565 177.584 -0.560 0.000 1.159 142 A CA 0.848 52.536 52.037 -0.582 0.000 0.656 142 A CB -0.656 17.764 19.000 -0.967 0.000 0.800 142 A HN 0.313 nan 8.150 nan 0.000 0.453 143 F N -1.145 118.825 119.950 0.034 0.000 2.639 143 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 143 F C 1.920 177.735 175.800 0.024 0.000 1.097 143 F CA -0.038 57.993 58.000 0.051 0.000 1.294 143 F CB 0.136 39.191 39.000 0.093 0.000 1.027 143 F HN 0.227 nan 8.300 nan 0.000 0.550 144 Q N 0.915 120.777 119.800 0.102 0.000 2.226 144 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 144 Q C 2.130 178.174 176.000 0.073 0.000 0.975 144 Q CA 1.422 57.261 55.803 0.061 0.000 0.866 144 Q CB -0.175 28.574 28.738 0.019 0.000 0.915 144 Q HN 0.538 nan 8.270 nan 0.000 0.440 145 G N 0.050 108.905 108.800 0.092 0.000 3.141 145 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 145 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 145 G C -0.004 174.974 174.900 0.130 0.000 1.170 145 G CA -0.302 44.854 45.100 0.094 0.000 0.769 145 G HN 0.134 nan 8.290 nan 0.000 0.546 146 N N 0.614 119.424 118.700 0.183 0.000 2.399 146 N HA 0.413 5.153 4.740 -0.000 0.000 0.280 146 N C -1.094 174.556 175.510 0.234 0.000 1.008 146 N CA -0.290 52.886 53.050 0.209 0.000 0.894 146 N CB 2.411 41.065 38.487 0.279 0.000 1.273 146 N HN -0.023 nan 8.380 nan 0.000 0.486 147 L N 1.243 122.591 121.223 0.209 0.000 2.322 147 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 147 L C -0.070 176.911 176.870 0.186 0.000 1.036 147 L CA -0.783 54.210 54.840 0.255 0.000 0.807 147 L CB 1.873 44.040 42.059 0.180 0.000 1.226 147 L HN 0.461 nan 8.230 nan 0.000 0.433 148 C N 2.716 122.081 119.300 0.107 0.000 2.431 148 C HA 0.479 4.939 4.460 -0.000 0.000 0.321 148 C C 1.035 175.886 174.990 -0.232 0.000 1.202 148 C CA -0.591 58.333 59.018 -0.157 0.000 1.398 148 C CB 1.571 29.071 27.740 -0.400 0.000 2.047 148 C HN 0.967 nan 8.230 nan 0.000 0.465 149 R N 2.431 122.865 120.500 -0.110 0.000 2.254 149 R HA 0.233 4.573 4.340 -0.000 0.000 0.195 149 R C 1.406 177.639 176.300 -0.111 0.000 0.957 149 R CA 1.468 57.520 56.100 -0.081 0.000 1.024 149 R CB -0.625 29.660 30.300 -0.026 0.000 0.952 149 R HN 0.879 nan 8.270 nan 0.000 0.484 150 C N -1.757 117.460 119.300 -0.138 0.000 2.513 150 C HA 0.172 4.632 4.460 -0.000 0.000 0.292 150 C C 2.205 177.115 174.990 -0.133 0.000 1.359 150 C CA 0.809 59.762 59.018 -0.107 0.000 1.778 150 C CB -0.041 27.656 27.740 -0.072 0.000 2.180 150 C HN 0.632 nan 8.230 nan 0.000 0.509 151 T N -2.424 112.005 114.554 -0.209 0.000 3.037 151 T HA 0.320 4.670 4.350 -0.000 0.000 0.251 151 T C 1.617 176.220 174.700 -0.161 0.000 1.079 151 T CA 1.248 63.247 62.100 -0.168 0.000 1.067 151 T CB -0.127 68.637 68.868 -0.174 0.000 0.948 151 T HN 0.891 nan 8.240 nan 0.000 0.496 152 G N 0.862 109.516 108.800 -0.243 0.000 2.166 152 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 152 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 152 G C 0.594 175.522 174.900 0.048 0.000 0.986 152 G CA 0.621 45.664 45.100 -0.095 0.000 0.683 152 G HN 0.669 nan 8.290 nan 0.000 0.527 153 Y N -2.935 117.352 120.300 -0.021 0.000 3.035 153 Y HA -0.393 4.157 4.550 -0.000 0.000 0.474 153 Y C 2.340 178.217 175.900 -0.037 0.000 1.222 153 Y CA 2.396 60.475 58.100 -0.035 0.000 2.575 153 Y CB -1.520 36.934 38.460 -0.010 0.000 0.874 153 Y HN 0.446 nan 8.280 nan 0.000 0.516 154 R N 1.243 121.823 120.500 0.132 0.000 2.133 154 R HA -0.197 4.143 4.340 -0.000 0.000 0.245 154 R C -0.962 175.354 176.300 0.028 0.000 1.137 154 R CA 2.802 58.945 56.100 0.073 0.000 0.947 154 R CB -1.557 28.776 30.300 0.054 0.000 0.865 154 R HN 0.422 nan 8.270 nan 0.000 0.437 155 P HA -0.106 nan 4.420 nan 0.000 0.218 155 P C 1.716 178.949 177.300 -0.112 0.000 1.149 155 P CA 1.245 64.326 63.100 -0.031 0.000 0.817 155 P CB -0.190 31.500 31.700 -0.016 0.000 0.785 156 I N -0.528 119.955 120.570 -0.145 0.000 2.163 156 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 156 I C 2.662 178.616 176.117 -0.271 0.000 1.081 156 I CA 1.245 62.353 61.300 -0.319 0.000 1.353 156 I CB -0.767 37.072 38.000 -0.268 0.000 1.054 156 I HN -0.164 nan 8.210 nan 0.000 0.407 157 L N 0.158 121.360 121.223 -0.035 0.000 2.083 157 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 157 L C 2.710 179.643 176.870 0.104 0.000 1.083 157 L CA 1.445 56.356 54.840 0.118 0.000 0.752 157 L CB -0.633 41.509 42.059 0.138 0.000 0.899 157 L HN 0.382 nan 8.230 nan 0.000 0.433 158 Q N 0.111 119.931 119.800 0.033 0.000 2.079 158 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 158 Q C 2.187 178.201 176.000 0.023 0.000 0.974 158 Q CA 1.590 57.415 55.803 0.037 0.000 0.840 158 Q CB -0.177 28.574 28.738 0.021 0.000 0.898 158 Q HN 0.508 nan 8.270 nan 0.000 0.430 159 G N -0.231 108.531 108.800 -0.063 0.000 2.422 159 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 159 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 159 G C 0.899 175.867 174.900 0.113 0.000 1.146 159 G CA 0.383 45.436 45.100 -0.079 0.000 0.769 159 G HN 0.319 nan 8.290 nan 0.000 0.547 160 F N 0.399 120.462 119.950 0.189 0.000 2.615 160 F HA 0.283 4.810 4.527 -0.000 0.000 0.297 160 F C 2.440 178.430 175.800 0.318 0.000 1.124 160 F CA -0.274 57.941 58.000 0.358 0.000 1.451 160 F CB -0.309 38.906 39.000 0.358 0.000 1.103 160 F HN 0.065 nan 8.300 nan 0.000 0.569 161 R N -0.111 120.597 120.500 0.347 0.000 2.159 161 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 161 R C 2.239 178.636 176.300 0.162 0.000 1.131 161 R CA 1.600 57.834 56.100 0.224 0.000 0.982 161 R CB -0.541 29.844 30.300 0.142 0.000 0.868 161 R HN 0.165 nan 8.270 nan 0.000 0.453 162 T N -0.342 114.273 114.554 0.102 0.000 2.802 162 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 162 T C 1.116 175.752 174.700 -0.106 0.000 1.062 162 T CA 1.390 63.459 62.100 -0.051 0.000 1.133 162 T CB -0.216 68.552 68.868 -0.165 0.000 0.852 162 T HN 0.309 nan 8.240 nan 0.000 0.485 163 F N 0.943 120.960 119.950 0.112 0.000 2.789 163 F HA 0.463 4.990 4.527 -0.000 0.000 0.300 163 F C 1.378 177.207 175.800 0.048 0.000 1.132 163 F CA -0.286 57.759 58.000 0.074 0.000 1.404 163 F CB -0.034 39.007 39.000 0.068 0.000 1.114 163 F HN 0.158 nan 8.300 nan 0.000 0.584 164 A N 0.100 123.041 122.820 0.202 0.000 2.242 164 A HA 0.772 5.092 4.320 -0.000 0.000 0.304 164 A C -0.009 177.624 177.584 0.082 0.000 1.100 164 A CA -0.253 51.862 52.037 0.130 0.000 0.860 164 A CB 0.646 19.716 19.000 0.118 0.000 1.168 164 A HN 0.102 nan 8.150 nan 0.000 0.503 165 K N 0.000 120.437 120.400 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 0.041 0.000 0.838 165 K CB 0.000 32.520 32.500 0.034 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543