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 3nvw_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 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 A N 3.200 126.019 122.820 -0.002 0.000 2.337 3 A HA 0.739 5.059 4.320 -0.000 0.000 0.329 3 A C -0.200 177.380 177.584 -0.007 0.000 1.146 3 A CA -0.685 51.350 52.037 -0.004 0.000 0.800 3 A CB 0.836 19.838 19.000 0.004 0.000 1.220 3 A HN 0.845 nan 8.150 nan 0.000 0.472 4 D N 1.200 121.587 120.400 -0.022 0.000 2.344 4 D HA 0.173 4.813 4.640 -0.000 0.000 0.244 4 D C -0.161 176.132 176.300 -0.012 0.000 1.134 4 D CA 0.238 54.219 54.000 -0.031 0.000 0.930 4 D CB 0.920 41.674 40.800 -0.078 0.000 1.175 4 D HN 0.573 nan 8.370 nan 0.000 0.437 5 E N 0.538 120.743 120.200 0.009 0.000 2.338 5 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 5 E C -0.420 176.232 176.600 0.087 0.000 1.029 5 E CA -0.502 55.930 56.400 0.053 0.000 0.872 5 E CB 1.128 30.872 29.700 0.074 0.000 1.015 5 E HN 0.121 nan 8.360 nan 0.000 0.417 6 L N 4.215 125.519 121.223 0.135 0.000 2.264 6 L HA 0.282 4.622 4.340 -0.000 0.000 0.289 6 L C -1.218 175.849 176.870 0.329 0.000 1.044 6 L CA -0.485 54.520 54.840 0.274 0.000 0.807 6 L CB 1.300 43.484 42.059 0.209 0.000 1.192 6 L HN 0.220 nan 8.230 nan 0.000 0.425 7 V N 7.004 127.201 119.914 0.473 0.000 2.444 7 V HA 0.601 4.721 4.120 -0.000 0.000 0.294 7 V C -0.311 175.929 176.094 0.244 0.000 1.022 7 V CA -0.418 61.994 62.300 0.188 0.000 0.850 7 V CB 0.857 32.780 31.823 0.167 0.000 0.992 7 V HN 0.743 nan 8.190 nan 0.000 0.426 8 F N 2.477 122.403 119.950 -0.040 0.000 2.754 8 F HA 0.897 5.424 4.527 -0.000 0.000 0.320 8 F C -1.716 174.047 175.800 -0.062 0.000 1.156 8 F CA -1.449 56.582 58.000 0.051 0.000 0.950 8 F CB 1.514 40.537 39.000 0.038 0.000 1.388 8 F HN 0.226 nan 8.300 nan 0.000 0.485 9 F N 0.953 120.980 119.950 0.129 0.000 2.532 9 F HA 0.725 5.252 4.527 -0.000 0.000 0.321 9 F C -0.681 175.178 175.800 0.099 0.000 1.089 9 F CA -1.218 56.788 58.000 0.011 0.000 0.926 9 F CB 2.315 41.319 39.000 0.007 0.000 1.168 9 F HN 0.344 nan 8.300 nan 0.000 0.459 10 V N 3.333 123.336 119.914 0.148 0.000 2.443 10 V HA 0.293 4.413 4.120 -0.000 0.000 0.293 10 V C -0.512 175.641 176.094 0.099 0.000 1.021 10 V CA -1.309 61.077 62.300 0.142 0.000 0.848 10 V CB 1.378 33.274 31.823 0.122 0.000 0.998 10 V HN 0.817 nan 8.190 nan 0.000 0.424 11 N N 4.019 122.771 118.700 0.085 0.000 2.727 11 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 11 N C 1.227 176.781 175.510 0.073 0.000 1.048 11 N CA 1.630 54.709 53.050 0.047 0.000 0.714 11 N CB -1.060 37.436 38.487 0.014 0.000 0.959 11 N HN 1.573 nan 8.380 nan 0.000 0.544 12 G N -1.306 107.576 108.800 0.135 0.000 2.179 12 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 12 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 12 G C 0.048 175.116 174.900 0.279 0.000 0.977 12 G CA 0.874 46.080 45.100 0.176 0.000 0.641 12 G HN 0.691 nan 8.290 nan 0.000 0.533 13 K N 0.762 121.271 120.400 0.182 0.000 2.185 13 K HA 0.542 4.862 4.320 -0.000 0.000 0.269 13 K C 0.397 176.858 176.600 -0.233 0.000 0.987 13 K CA -0.801 55.507 56.287 0.034 0.000 0.865 13 K CB 0.655 33.141 32.500 -0.024 0.000 1.090 13 K HN 0.116 nan 8.250 nan 0.000 0.450 14 K N 3.129 123.236 120.400 -0.489 0.000 2.379 14 K HA 0.130 4.450 4.320 -0.000 0.000 0.284 14 K C -1.129 175.084 176.600 -0.645 0.000 1.044 14 K CA -0.412 55.242 56.287 -1.056 0.000 0.974 14 K CB 0.714 32.730 32.500 -0.807 0.000 0.962 14 K HN 0.310 nan 8.250 nan 0.000 0.474 15 V N 5.436 124.888 119.914 -0.770 0.000 2.357 15 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 15 V C -0.557 175.232 176.094 -0.507 0.000 1.018 15 V CA -0.912 61.007 62.300 -0.634 0.000 0.841 15 V CB 1.581 32.787 31.823 -1.030 0.000 0.991 15 V HN 0.488 nan 8.190 nan 0.000 0.437 16 V N 3.950 123.704 119.914 -0.267 0.000 2.275 16 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 16 V C -0.012 176.060 176.094 -0.038 0.000 1.028 16 V CA -0.610 61.616 62.300 -0.125 0.000 0.810 16 V CB 1.282 33.059 31.823 -0.076 0.000 1.043 16 V HN 0.905 nan 8.190 nan 0.000 0.453 17 E N 3.945 124.151 120.200 0.011 0.000 2.089 17 E HA 0.286 4.636 4.350 -0.000 0.000 0.284 17 E C 0.751 177.400 176.600 0.083 0.000 1.023 17 E CA -0.021 56.437 56.400 0.096 0.000 0.819 17 E CB 1.058 30.847 29.700 0.148 0.000 1.076 17 E HN 0.524 nan 8.360 nan 0.000 0.396 18 K N 3.192 123.633 120.400 0.068 0.000 2.361 18 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 18 K C -0.020 176.610 176.600 0.051 0.000 1.039 18 K CA 0.293 56.611 56.287 0.051 0.000 1.001 18 K CB 0.381 32.902 32.500 0.036 0.000 0.795 18 K HN 0.346 nan 8.250 nan 0.000 0.495 19 N N 1.020 119.761 118.700 0.068 0.000 2.672 19 N HA 0.147 4.887 4.740 -0.000 0.000 0.295 19 N C -1.327 174.231 175.510 0.080 0.000 1.924 19 N CA -0.082 53.005 53.050 0.061 0.000 0.851 19 N CB 1.551 40.069 38.487 0.052 0.000 1.281 19 N HN 0.026 nan 8.380 nan 0.000 0.494 20 A N 0.675 123.541 122.820 0.077 0.000 2.492 20 A HA 0.053 4.373 4.320 -0.000 0.000 0.254 20 A C 0.287 177.906 177.584 0.058 0.000 1.091 20 A CA 0.216 52.301 52.037 0.080 0.000 0.768 20 A CB 0.391 19.424 19.000 0.054 0.000 1.028 20 A HN 0.269 nan 8.150 nan 0.000 0.498 21 D N 3.279 123.721 120.400 0.071 0.000 2.249 21 D HA 0.291 4.931 4.640 -0.000 0.000 0.246 21 D C -1.662 174.659 176.300 0.035 0.000 1.114 21 D CA -1.688 52.343 54.000 0.050 0.000 0.854 21 D CB 1.492 42.328 40.800 0.059 0.000 1.132 21 D HN 0.169 nan 8.370 nan 0.000 0.461 22 P HA -0.116 nan 4.420 nan 0.000 0.220 22 P C 0.569 177.875 177.300 0.011 0.000 1.144 22 P CA 1.044 64.149 63.100 0.007 0.000 0.800 22 P CB 0.326 32.028 31.700 0.003 0.000 0.772 23 E N -1.586 118.627 120.200 0.021 0.000 2.435 23 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 23 E C 0.108 176.728 176.600 0.034 0.000 1.029 23 E CA 0.400 56.815 56.400 0.024 0.000 0.865 23 E CB -0.312 29.403 29.700 0.025 0.000 0.833 23 E HN 0.224 nan 8.360 nan 0.000 0.510 24 T N 2.444 117.026 114.554 0.046 0.000 2.779 24 T HA 0.076 4.426 4.350 -0.000 0.000 0.296 24 T C 0.368 175.100 174.700 0.053 0.000 0.938 24 T CA -0.175 61.971 62.100 0.075 0.000 1.119 24 T CB 0.858 69.807 68.868 0.135 0.000 0.891 24 T HN 0.149 nan 8.240 nan 0.000 0.526 25 T N 1.686 116.277 114.554 0.060 0.000 2.882 25 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 25 T C 1.404 176.142 174.700 0.064 0.000 1.014 25 T CA -0.978 61.146 62.100 0.041 0.000 1.049 25 T CB 0.700 69.593 68.868 0.042 0.000 1.001 25 T HN 0.276 nan 8.240 nan 0.000 0.525 26 L N 1.815 123.049 121.223 0.017 0.000 2.083 26 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 26 L C 2.166 179.098 176.870 0.103 0.000 1.083 26 L CA 1.562 56.420 54.840 0.031 0.000 0.752 26 L CB -1.291 40.743 42.059 -0.042 0.000 0.899 26 L HN 0.781 nan 8.230 nan 0.000 0.433 27 L N 0.057 121.322 121.223 0.069 0.000 2.012 27 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 27 L C 2.528 179.447 176.870 0.083 0.000 1.073 27 L CA 2.221 57.100 54.840 0.066 0.000 0.748 27 L CB -1.226 40.862 42.059 0.048 0.000 0.891 27 L HN 0.298 nan 8.230 nan 0.000 0.431 28 A N -1.737 121.138 122.820 0.091 0.000 1.933 28 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 28 A C 2.303 179.949 177.584 0.103 0.000 1.175 28 A CA 1.875 53.963 52.037 0.085 0.000 0.628 28 A CB -1.160 17.889 19.000 0.082 0.000 0.814 28 A HN 0.622 nan 8.150 nan 0.000 0.444 29 Y N 0.178 120.507 120.300 0.048 0.000 2.163 29 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 29 Y C 2.088 178.033 175.900 0.075 0.000 1.136 29 Y CA 1.803 59.948 58.100 0.076 0.000 1.147 29 Y CB -0.200 38.334 38.460 0.122 0.000 0.987 29 Y HN 0.223 nan 8.280 nan 0.000 0.509 30 L N -0.411 120.952 121.223 0.234 0.000 2.012 30 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 30 L C 2.562 179.456 176.870 0.039 0.000 1.073 30 L CA 1.738 56.664 54.840 0.143 0.000 0.748 30 L CB -0.468 41.661 42.059 0.118 0.000 0.891 30 L HN 0.143 nan 8.230 nan 0.000 0.431 31 R N -0.585 119.932 120.500 0.028 0.000 2.075 31 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 31 R C 2.166 178.453 176.300 -0.023 0.000 1.114 31 R CA 1.005 57.108 56.100 0.005 0.000 0.972 31 R CB -0.041 30.270 30.300 0.018 0.000 0.869 31 R HN 0.327 nan 8.270 nan 0.000 0.437 32 R N -0.582 119.891 120.500 -0.044 0.000 2.335 32 R HA 0.093 4.433 4.340 -0.000 0.000 0.210 32 R C 1.611 177.832 176.300 -0.132 0.000 0.892 32 R CA 0.244 56.305 56.100 -0.064 0.000 1.048 32 R CB 0.445 30.724 30.300 -0.035 0.000 1.067 32 R HN -0.089 nan 8.270 nan 0.000 0.524 33 K N 0.820 121.074 120.400 -0.243 0.000 2.240 33 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 33 K C 1.469 177.905 176.600 -0.273 0.000 1.053 33 K CA 0.690 56.751 56.287 -0.376 0.000 0.973 33 K CB 0.319 32.283 32.500 -0.894 0.000 0.924 33 K HN -0.034 nan 8.250 nan 0.000 0.477 34 L N -0.166 120.926 121.223 -0.218 0.000 2.529 34 L HA 0.288 4.628 4.340 -0.000 0.000 0.223 34 L C 0.765 177.602 176.870 -0.055 0.000 1.113 34 L CA 0.408 55.190 54.840 -0.097 0.000 0.861 34 L CB 0.006 42.061 42.059 -0.006 0.000 1.012 34 L HN 0.555 nan 8.230 nan 0.000 0.461 35 G N 1.384 110.151 108.800 -0.055 0.000 2.198 35 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 35 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 35 G C 0.096 174.986 174.900 -0.018 0.000 1.025 35 G CA -0.039 45.041 45.100 -0.033 0.000 0.769 35 G HN 0.276 nan 8.290 nan 0.000 0.507 36 L N -0.359 120.859 121.223 -0.009 0.000 2.314 36 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 36 L C 1.458 178.325 176.870 -0.006 0.000 1.068 36 L CA -0.700 54.138 54.840 -0.003 0.000 0.894 36 L CB 1.057 43.122 42.059 0.010 0.000 1.275 36 L HN 0.082 nan 8.230 nan 0.000 0.432 37 R N 1.105 121.598 120.500 -0.012 0.000 2.359 37 R HA 0.118 4.458 4.340 -0.000 0.000 0.231 37 R C 1.946 178.223 176.300 -0.038 0.000 0.913 37 R CA 0.238 56.330 56.100 -0.014 0.000 1.075 37 R CB 0.463 30.762 30.300 -0.000 0.000 1.087 37 R HN 0.740 nan 8.270 nan 0.000 0.515 38 G N -0.063 108.710 108.800 -0.045 0.000 2.408 38 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 38 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 38 G C 0.461 175.296 174.900 -0.108 0.000 1.150 38 G CA 0.512 45.569 45.100 -0.072 0.000 0.776 38 G HN 0.207 nan 8.290 nan 0.000 0.542 39 T N 2.251 116.757 114.554 -0.080 0.000 2.851 39 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 39 T C -0.071 174.561 174.700 -0.112 0.000 0.977 39 T CA -0.068 61.980 62.100 -0.086 0.000 1.126 39 T CB 1.411 70.257 68.868 -0.036 0.000 0.916 39 T HN -0.029 nan 8.240 nan 0.000 0.529 40 K N 2.051 122.344 120.400 -0.178 0.000 2.221 40 K HA 0.511 4.831 4.320 -0.000 0.000 0.243 40 K C -0.620 175.948 176.600 -0.052 0.000 0.968 40 K CA -1.148 54.999 56.287 -0.232 0.000 0.846 40 K CB 2.074 34.128 32.500 -0.743 0.000 1.141 40 K HN 0.408 nan 8.250 nan 0.000 0.434 41 L N 0.785 122.053 121.223 0.076 0.000 2.264 41 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 41 L C 0.769 177.790 176.870 0.251 0.000 1.044 41 L CA 0.590 55.512 54.840 0.136 0.000 0.807 41 L CB 1.073 43.207 42.059 0.125 0.000 1.192 41 L HN 0.833 nan 8.230 nan 0.000 0.425 42 G N 2.184 111.096 108.800 0.188 0.000 2.759 42 G HA2 0.112 4.072 3.960 -0.000 0.000 0.208 42 G HA3 0.112 4.072 3.960 -0.000 0.000 0.208 42 G C 0.709 175.682 174.900 0.122 0.000 1.076 42 G CA 0.682 45.906 45.100 0.206 0.000 0.789 42 G HN 0.903 nan 8.290 nan 0.000 0.546 43 C N -3.920 115.436 119.300 0.094 0.000 5.133 43 C HA 0.502 4.962 4.460 -0.000 0.000 0.475 43 C C 2.021 177.045 174.990 0.056 0.000 1.286 43 C CA 0.712 59.771 59.018 0.068 0.000 2.394 43 C CB 0.074 27.853 27.740 0.065 0.000 3.130 43 C HN 1.543 nan 8.230 nan 0.000 0.490 44 G N 2.718 111.553 108.800 0.057 0.000 2.166 44 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 44 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 44 G C 0.241 175.165 174.900 0.040 0.000 0.986 44 G CA 1.378 46.506 45.100 0.047 0.000 0.683 44 G HN 1.236 nan 8.290 nan 0.000 0.527 45 E N -1.776 118.449 120.200 0.042 0.000 2.758 45 E HA 0.456 4.806 4.350 -0.000 0.000 0.215 45 E C 1.455 178.077 176.600 0.037 0.000 0.985 45 E CA 0.271 56.693 56.400 0.036 0.000 1.102 45 E CB 0.296 30.016 29.700 0.033 0.000 1.042 45 E HN 1.465 nan 8.360 nan 0.000 0.480 46 G N 0.568 109.393 108.800 0.042 0.000 2.179 46 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 46 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 46 G C 0.915 175.845 174.900 0.049 0.000 0.977 46 G CA 0.093 45.219 45.100 0.044 0.000 0.641 46 G HN 0.577 nan 8.290 nan 0.000 0.533 47 G N -0.609 108.223 108.800 0.053 0.000 2.838 47 G HA2 0.245 4.205 3.960 -0.000 0.000 0.210 47 G HA3 0.245 4.205 3.960 -0.000 0.000 0.210 47 G C 1.728 176.672 174.900 0.073 0.000 1.153 47 G CA 1.926 47.060 45.100 0.057 0.000 0.778 47 G HN 1.509 nan 8.290 nan 0.000 0.539 48 C N -2.385 116.963 119.300 0.080 0.000 3.097 48 C HA 0.563 5.023 4.460 -0.000 0.000 0.335 48 C C 2.253 177.305 174.990 0.103 0.000 1.283 48 C CA 0.703 59.780 59.018 0.098 0.000 1.778 48 C CB -0.043 27.758 27.740 0.103 0.000 2.365 48 C HN 1.057 nan 8.230 nan 0.000 0.627 49 G N 1.110 109.963 108.800 0.088 0.000 2.168 49 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.263 49 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.263 49 G C 1.250 176.191 174.900 0.068 0.000 0.977 49 G CA 0.850 46.001 45.100 0.085 0.000 0.659 49 G HN 1.534 nan 8.290 nan 0.000 0.533 50 A N -0.291 122.565 122.820 0.059 0.000 2.070 50 A HA 0.093 4.412 4.320 -0.000 0.000 0.220 50 A C 2.479 180.042 177.584 -0.035 0.000 1.159 50 A CA 2.363 54.403 52.037 0.006 0.000 0.656 50 A CB -0.829 18.186 19.000 0.024 0.000 0.800 50 A HN 1.832 nan 8.150 nan 0.000 0.453 51 C N -1.995 117.307 119.300 0.002 0.000 2.780 51 C HA 0.361 4.821 4.460 -0.000 0.000 0.287 51 C C 0.799 175.792 174.990 0.006 0.000 1.288 51 C CA -0.454 58.562 59.018 -0.003 0.000 1.713 51 C CB -2.105 25.645 27.740 0.018 0.000 1.955 51 C HN 0.316 nan 8.230 nan 0.000 0.613 52 T N 2.973 117.537 114.554 0.016 0.000 2.902 52 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 52 T C 0.369 175.071 174.700 0.002 0.000 1.012 52 T CA 0.711 62.826 62.100 0.024 0.000 1.151 52 T CB 0.619 69.517 68.868 0.051 0.000 0.946 52 T HN 0.829 nan 8.240 nan 0.000 0.542 53 V N 1.492 121.402 119.914 -0.006 0.000 3.126 53 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 53 V C -0.398 175.670 176.094 -0.043 0.000 1.138 53 V CA -1.501 60.782 62.300 -0.027 0.000 1.034 53 V CB 2.227 34.033 31.823 -0.028 0.000 1.075 53 V HN 0.855 nan 8.190 nan 0.000 0.442 54 M N 2.212 121.779 119.600 -0.055 0.000 2.300 54 M HA 0.641 5.121 4.480 -0.000 0.000 0.348 54 M C -1.567 174.628 176.300 -0.174 0.000 1.151 54 M CA -0.591 54.654 55.300 -0.092 0.000 1.046 54 M CB 1.289 33.887 32.600 -0.002 0.000 1.647 54 M HN 0.723 nan 8.290 nan 0.000 0.451 55 L N 2.935 123.917 121.223 -0.401 0.000 2.334 55 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 55 L C -0.640 175.936 176.870 -0.490 0.000 1.014 55 L CA -0.643 53.899 54.840 -0.496 0.000 0.815 55 L CB 2.225 43.828 42.059 -0.760 0.000 1.268 55 L HN 0.681 nan 8.230 nan 0.000 0.428 56 S N 1.831 117.404 115.700 -0.212 0.000 2.536 56 S HA 0.723 5.193 4.470 -0.000 0.000 0.287 56 S C -1.066 173.483 174.600 -0.086 0.000 1.101 56 S CA -0.906 57.229 58.200 -0.109 0.000 0.950 56 S CB 2.247 65.489 63.200 0.070 0.000 1.056 56 S HN 0.660 nan 8.310 nan 0.000 0.481 57 K N 0.498 120.847 120.400 -0.086 0.000 2.579 57 K HA 0.471 4.791 4.320 -0.000 0.000 0.284 57 K C -1.888 174.667 176.600 -0.075 0.000 0.990 57 K CA -0.946 55.336 56.287 -0.010 0.000 0.880 57 K CB 0.724 33.295 32.500 0.118 0.000 1.488 57 K HN 0.432 nan 8.250 nan 0.000 0.425 58 Y N 1.221 121.510 120.300 -0.019 0.000 2.436 58 Y HA 0.091 4.640 4.550 -0.000 0.000 0.336 58 Y C 0.149 176.047 175.900 -0.004 0.000 1.049 58 Y CA 0.351 58.436 58.100 -0.025 0.000 1.294 58 Y CB 0.808 39.257 38.460 -0.019 0.000 1.179 58 Y HN 0.570 nan 8.280 nan 0.000 0.520 59 D N 3.043 123.515 120.400 0.120 0.000 2.249 59 D HA 0.198 4.838 4.640 -0.000 0.000 0.246 59 D C 0.681 177.029 176.300 0.080 0.000 1.114 59 D CA -0.221 53.824 54.000 0.074 0.000 0.854 59 D CB 0.977 41.789 40.800 0.021 0.000 1.132 59 D HN 0.571 nan 8.370 nan 0.000 0.461 60 R N 2.519 123.054 120.500 0.058 0.000 2.075 60 R HA -0.035 4.304 4.340 -0.000 0.000 0.226 60 R C 1.837 178.151 176.300 0.023 0.000 1.114 60 R CA 0.513 56.636 56.100 0.039 0.000 0.972 60 R CB -0.084 30.233 30.300 0.027 0.000 0.869 60 R HN 0.357 nan 8.270 nan 0.000 0.437 61 L N 0.805 122.036 121.223 0.013 0.000 2.005 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 61 L C 2.090 178.961 176.870 0.002 0.000 1.072 61 L CA 1.763 56.605 54.840 0.002 0.000 0.744 61 L CB -0.172 41.883 42.059 -0.007 0.000 0.895 61 L HN 0.117 nan 8.230 nan 0.000 0.433 62 Q N -0.857 118.943 119.800 0.001 0.000 2.432 62 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 62 Q C 0.223 176.228 176.000 0.008 0.000 0.945 62 Q CA 0.787 56.589 55.803 -0.002 0.000 0.924 62 Q CB -0.179 28.551 28.738 -0.014 0.000 1.016 62 Q HN 0.536 nan 8.270 nan 0.000 0.503 63 D N 0.426 120.841 120.400 0.025 0.000 2.723 63 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 63 D C -0.931 175.400 176.300 0.051 0.000 1.138 63 D CA 0.960 54.986 54.000 0.043 0.000 0.676 63 D CB -0.765 40.051 40.800 0.027 0.000 1.069 63 D HN 0.151 nan 8.370 nan 0.000 0.430 64 K N -0.512 119.914 120.400 0.043 0.000 2.533 64 K HA 0.527 4.847 4.320 -0.000 0.000 0.272 64 K C -0.261 176.288 176.600 -0.086 0.000 0.985 64 K CA -1.053 55.230 56.287 -0.007 0.000 0.876 64 K CB 1.210 33.687 32.500 -0.038 0.000 1.452 64 K HN -0.014 nan 8.250 nan 0.000 0.439 65 I N 3.504 123.929 120.570 -0.241 0.000 2.416 65 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 65 I C 0.190 176.045 176.117 -0.437 0.000 1.051 65 I CA -0.308 60.724 61.300 -0.446 0.000 1.375 65 I CB 0.227 37.881 38.000 -0.577 0.000 1.407 65 I HN 0.406 nan 8.210 nan 0.000 0.516 66 I N 3.672 124.006 120.570 -0.393 0.000 2.562 66 I HA 0.542 4.712 4.170 -0.000 0.000 0.301 66 I C -0.757 175.111 176.117 -0.414 0.000 1.003 66 I CA -0.582 60.537 61.300 -0.301 0.000 1.127 66 I CB 1.744 39.723 38.000 -0.035 0.000 1.304 66 I HN 0.416 nan 8.210 nan 0.000 0.446 67 H N 5.553 124.664 119.070 0.067 0.000 2.589 67 H HA 0.614 5.170 4.556 -0.000 0.000 0.351 67 H C -1.268 174.130 175.328 0.117 0.000 1.074 67 H CA -0.453 55.588 56.048 -0.012 0.000 1.203 67 H CB 1.852 31.561 29.762 -0.087 0.000 1.558 67 H HN 0.739 nan 8.280 nan 0.000 0.522 68 F N -0.518 119.467 119.950 0.058 0.000 2.645 68 F HA 0.547 5.074 4.527 -0.000 0.000 0.310 68 F C -0.333 175.476 175.800 0.015 0.000 1.102 68 F CA -1.255 56.752 58.000 0.012 0.000 0.952 68 F CB 1.140 40.133 39.000 -0.011 0.000 1.326 68 F HN 0.352 nan 8.300 nan 0.000 0.456 69 S N 1.256 117.048 115.700 0.152 0.000 2.616 69 S HA 0.925 5.395 4.470 -0.000 0.000 0.277 69 S C -0.527 174.158 174.600 0.141 0.000 1.234 69 S CA -0.011 58.227 58.200 0.063 0.000 1.028 69 S CB 1.413 64.642 63.200 0.048 0.000 0.988 69 S HN 1.630 nan 8.310 nan 0.000 0.522 70 A N 1.749 124.610 122.820 0.067 0.000 2.572 70 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 70 A C -1.070 176.545 177.584 0.051 0.000 1.072 70 A CA -1.063 51.029 52.037 0.092 0.000 0.691 70 A CB 1.007 20.065 19.000 0.097 0.000 1.291 70 A HN 0.772 nan 8.150 nan 0.000 0.404 71 N N 1.551 120.284 118.700 0.054 0.000 2.401 71 N HA 0.323 5.062 4.740 -0.000 0.000 0.255 71 N C 1.184 176.712 175.510 0.030 0.000 1.110 71 N CA 0.603 53.678 53.050 0.042 0.000 0.949 71 N CB 1.626 40.140 38.487 0.045 0.000 1.110 71 N HN 0.765 nan 8.380 nan 0.000 0.490 72 A N 1.847 124.680 122.820 0.022 0.000 2.024 72 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 72 A C 2.260 179.858 177.584 0.024 0.000 1.164 72 A CA 1.330 53.377 52.037 0.016 0.000 0.643 72 A CB -0.647 18.363 19.000 0.017 0.000 0.806 72 A HN 0.875 nan 8.150 nan 0.000 0.451 73 C N -2.183 117.136 119.300 0.031 0.000 2.432 73 C HA 0.242 4.702 4.460 -0.000 0.000 0.282 73 C C 1.959 176.967 174.990 0.030 0.000 1.388 73 C CA 0.794 59.833 59.018 0.035 0.000 1.777 73 C CB -1.416 26.349 27.740 0.041 0.000 1.882 73 C HN 0.451 nan 8.230 nan 0.000 0.520 74 L N 0.477 121.716 121.223 0.027 0.000 2.731 74 L HA 0.368 4.707 4.340 -0.000 0.000 0.240 74 L C 1.460 178.338 176.870 0.014 0.000 1.120 74 L CA 0.175 55.029 54.840 0.022 0.000 0.913 74 L CB -0.128 41.946 42.059 0.026 0.000 1.213 74 L HN 0.230 nan 8.230 nan 0.000 0.515 75 A N 1.715 124.539 122.820 0.007 0.000 2.350 75 A HA 0.465 4.785 4.320 -0.000 0.000 0.293 75 A C -2.367 175.197 177.584 -0.034 0.000 1.231 75 A CA -1.162 50.868 52.037 -0.011 0.000 0.883 75 A CB -0.470 18.518 19.000 -0.020 0.000 1.133 75 A HN -0.098 nan 8.150 nan 0.000 0.533 76 P HA 0.088 nan 4.420 nan 0.000 0.271 76 P C 1.187 178.417 177.300 -0.116 0.000 1.216 76 P CA -0.266 62.804 63.100 -0.051 0.000 0.771 76 P CB 0.466 32.146 31.700 -0.034 0.000 0.864 77 I N 0.024 120.500 120.570 -0.157 0.000 2.454 77 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 77 I C 1.180 177.138 176.117 -0.265 0.000 1.156 77 I CA 1.484 62.585 61.300 -0.332 0.000 1.433 77 I CB -0.968 36.791 38.000 -0.401 0.000 1.082 77 I HN 0.154 nan 8.210 nan 0.000 0.432 78 C N 1.987 121.210 119.300 -0.129 0.000 2.449 78 C HA -0.043 4.417 4.460 -0.000 0.000 0.283 78 C C 2.830 177.787 174.990 -0.054 0.000 1.453 78 C CA 1.418 60.393 59.018 -0.071 0.000 1.779 78 C CB -1.800 25.916 27.740 -0.041 0.000 1.779 78 C HN 0.728 nan 8.230 nan 0.000 0.546 79 T N -2.317 112.196 114.554 -0.069 0.000 3.100 79 T HA 0.162 4.512 4.350 -0.000 0.000 0.253 79 T C 1.012 175.697 174.700 -0.025 0.000 1.118 79 T CA 0.646 62.727 62.100 -0.032 0.000 1.058 79 T CB -0.272 68.583 68.868 -0.020 0.000 0.953 79 T HN 0.498 nan 8.240 nan 0.000 0.515 80 L N 0.526 121.689 121.223 -0.100 0.000 2.700 80 L HA 0.363 4.703 4.340 -0.000 0.000 0.234 80 L C 0.625 177.518 176.870 0.038 0.000 1.156 80 L CA -0.636 54.127 54.840 -0.128 0.000 0.946 80 L CB -0.645 41.130 42.059 -0.473 0.000 1.216 80 L HN 0.287 nan 8.230 nan 0.000 0.493 81 H N 0.656 119.740 119.070 0.023 0.000 3.107 81 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 81 H C 0.279 175.746 175.328 0.231 0.000 0.981 81 H CA 0.576 56.696 56.048 0.120 0.000 1.443 81 H CB 0.047 29.803 29.762 -0.010 0.000 1.479 81 H HN 0.152 nan 8.280 nan 0.000 0.564 82 H N 0.768 119.726 119.070 -0.186 0.000 2.862 82 H HA -0.158 4.398 4.556 -0.000 0.000 0.290 82 H C -0.813 174.566 175.328 0.085 0.000 1.211 82 H CA 0.747 56.767 56.048 -0.047 0.000 1.140 82 H CB -2.073 27.640 29.762 -0.082 0.000 1.341 82 H HN 0.255 nan 8.280 nan 0.000 0.392 83 V N -0.746 119.309 119.914 0.235 0.000 2.667 83 V HA 0.822 4.941 4.120 -0.000 0.000 0.308 83 V C 0.578 176.798 176.094 0.209 0.000 1.048 83 V CA -0.445 61.951 62.300 0.159 0.000 0.928 83 V CB 2.213 34.088 31.823 0.087 0.000 1.004 83 V HN 0.498 nan 8.190 nan 0.000 0.444 84 A N 3.561 126.451 122.820 0.117 0.000 2.288 84 A HA 0.780 5.100 4.320 -0.000 0.000 0.320 84 A C -0.655 176.982 177.584 0.088 0.000 1.217 84 A CA -0.456 51.667 52.037 0.144 0.000 0.840 84 A CB 1.002 20.026 19.000 0.041 0.000 1.179 84 A HN 0.647 nan 8.150 nan 0.000 0.504 85 V N 2.380 122.382 119.914 0.146 0.000 2.481 85 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 85 V C 0.235 176.360 176.094 0.052 0.000 1.042 85 V CA -0.218 62.128 62.300 0.077 0.000 0.928 85 V CB 1.637 33.538 31.823 0.129 0.000 0.986 85 V HN 0.900 nan 8.190 nan 0.000 0.462 86 T N 3.171 117.723 114.554 -0.003 0.000 2.809 86 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 86 T C 0.160 174.818 174.700 -0.070 0.000 0.992 86 T CA -0.495 61.581 62.100 -0.041 0.000 0.957 86 T CB 1.438 70.270 68.868 -0.061 0.000 0.942 86 T HN 0.940 nan 8.240 nan 0.000 0.439 87 T N -0.704 113.806 114.554 -0.073 0.000 2.910 87 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 87 T C 1.575 176.191 174.700 -0.139 0.000 0.989 87 T CA -0.629 61.423 62.100 -0.080 0.000 0.968 87 T CB 1.085 69.930 68.868 -0.039 0.000 1.135 87 T HN 0.191 nan 8.240 nan 0.000 0.562 88 V N 1.440 121.282 119.914 -0.121 0.000 2.392 88 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 88 V C 2.585 178.602 176.094 -0.128 0.000 1.059 88 V CA 2.559 64.777 62.300 -0.138 0.000 1.051 88 V CB -1.049 30.719 31.823 -0.091 0.000 0.658 88 V HN 0.961 nan 8.190 nan 0.000 0.455 89 E N 0.096 120.242 120.200 -0.089 0.000 2.418 89 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 89 E C 2.025 178.579 176.600 -0.077 0.000 1.026 89 E CA 1.122 57.482 56.400 -0.067 0.000 0.862 89 E CB -0.691 28.985 29.700 -0.040 0.000 0.799 89 E HN 0.622 nan 8.360 nan 0.000 0.518 90 G N 2.088 110.821 108.800 -0.111 0.000 2.712 90 G HA2 0.014 3.974 3.960 -0.000 0.000 0.212 90 G HA3 0.014 3.974 3.960 -0.000 0.000 0.212 90 G C 1.619 176.421 174.900 -0.164 0.000 1.142 90 G CA 0.562 45.594 45.100 -0.114 0.000 0.789 90 G HN 0.459 nan 8.290 nan 0.000 0.535 91 I N -3.696 116.732 120.570 -0.237 0.000 4.187 91 I HA 0.588 4.758 4.170 -0.000 0.000 0.326 91 I C 0.669 176.748 176.117 -0.063 0.000 1.302 91 I CA 0.221 61.349 61.300 -0.285 0.000 1.196 91 I CB 0.938 38.475 38.000 -0.771 0.000 1.095 91 I HN 0.061 nan 8.210 nan 0.000 0.411 92 G N 0.396 109.171 108.800 -0.042 0.000 2.325 92 G HA2 0.420 4.380 3.960 -0.000 0.000 0.297 92 G HA3 0.420 4.380 3.960 -0.000 0.000 0.297 92 G C -1.735 173.166 174.900 0.001 0.000 1.448 92 G CA 0.116 45.227 45.100 0.018 0.000 0.838 92 G HN 0.242 nan 8.290 nan 0.000 0.579 93 S N -1.840 113.868 115.700 0.013 0.000 2.547 93 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 93 S C 1.246 175.853 174.600 0.012 0.000 1.150 93 S CA 1.010 59.214 58.200 0.006 0.000 0.850 93 S CB 1.286 64.485 63.200 -0.001 0.000 1.118 93 S HN 1.978 nan 8.310 nan 0.000 0.461 94 T N 0.874 115.434 114.554 0.010 0.000 3.035 94 T HA 0.102 4.452 4.350 -0.000 0.000 0.268 94 T C 1.181 175.885 174.700 0.008 0.000 1.109 94 T CA 0.767 62.874 62.100 0.011 0.000 1.119 94 T CB -0.325 68.549 68.868 0.009 0.000 0.900 94 T HN 0.612 nan 8.240 nan 0.000 0.503 95 K N 0.928 121.331 120.400 0.006 0.000 2.305 95 K HA 0.051 4.371 4.320 -0.000 0.000 0.199 95 K C 2.183 178.786 176.600 0.005 0.000 1.047 95 K CA 1.387 57.676 56.287 0.004 0.000 0.976 95 K CB 0.128 32.629 32.500 0.002 0.000 0.765 95 K HN 0.684 nan 8.250 nan 0.000 0.474 96 T N -2.244 112.314 114.554 0.007 0.000 3.409 96 T HA 0.205 4.555 4.350 -0.000 0.000 0.188 96 T C 0.123 174.829 174.700 0.011 0.000 0.929 96 T CA -0.550 61.555 62.100 0.008 0.000 1.184 96 T CB 0.320 69.193 68.868 0.008 0.000 1.570 96 T HN -0.059 nan 8.240 nan 0.000 0.367 97 R N 0.123 120.632 120.500 0.016 0.000 2.535 97 R HA 0.562 4.902 4.340 -0.000 0.000 0.274 97 R C -1.530 174.789 176.300 0.032 0.000 1.090 97 R CA -0.725 55.387 56.100 0.019 0.000 0.930 97 R CB 1.673 31.983 30.300 0.015 0.000 1.223 97 R HN 0.430 nan 8.270 nan 0.000 0.441 98 L N 3.654 124.899 121.223 0.037 0.000 2.439 98 L HA 0.182 4.521 4.340 -0.000 0.000 0.269 98 L C 0.890 177.814 176.870 0.090 0.000 1.179 98 L CA -0.222 54.656 54.840 0.064 0.000 0.828 98 L CB 0.439 42.535 42.059 0.063 0.000 1.106 98 L HN 0.521 nan 8.230 nan 0.000 0.467 99 H N 4.330 123.424 119.070 0.040 0.000 2.790 99 H HA 0.041 4.597 4.556 -0.000 0.000 0.358 99 H C -1.781 173.627 175.328 0.133 0.000 1.103 99 H CA -1.243 54.851 56.048 0.075 0.000 1.426 99 H CB 1.687 31.481 29.762 0.053 0.000 1.424 99 H HN 0.350 nan 8.280 nan 0.000 0.599 100 P HA -0.223 nan 4.420 nan 0.000 0.218 100 P C 1.724 179.325 177.300 0.502 0.000 1.154 100 P CA 1.191 64.395 63.100 0.174 0.000 0.872 100 P CB 0.233 32.037 31.700 0.173 0.000 0.790 101 V N -0.558 119.753 119.914 0.661 0.000 2.287 101 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 101 V C 2.465 178.848 176.094 0.482 0.000 1.053 101 V CA 1.979 64.605 62.300 0.543 0.000 1.027 101 V CB -1.313 30.652 31.823 0.237 0.000 0.646 101 V HN 0.210 nan 8.190 nan 0.000 0.447 102 Q N -0.410 119.593 119.800 0.338 0.000 2.046 102 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 102 Q C 2.399 178.503 176.000 0.172 0.000 0.975 102 Q CA 1.765 57.697 55.803 0.215 0.000 0.836 102 Q CB -0.235 28.589 28.738 0.143 0.000 0.896 102 Q HN 0.726 nan 8.270 nan 0.000 0.428 103 E N 1.118 121.418 120.200 0.166 0.000 2.058 103 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 103 E C 2.004 178.654 176.600 0.083 0.000 0.997 103 E CA 0.994 57.453 56.400 0.097 0.000 0.801 103 E CB 0.135 29.881 29.700 0.076 0.000 0.746 103 E HN 0.244 nan 8.360 nan 0.000 0.450 104 R N 0.185 120.782 120.500 0.161 0.000 2.090 104 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 104 R C 2.609 178.921 176.300 0.021 0.000 1.110 104 R CA 1.125 57.290 56.100 0.109 0.000 0.973 104 R CB -0.350 30.072 30.300 0.203 0.000 0.869 104 R HN 0.313 nan 8.270 nan 0.000 0.440 105 I N 0.743 121.358 120.570 0.074 0.000 2.315 105 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 105 I C 2.227 178.282 176.117 -0.104 0.000 1.117 105 I CA 1.188 62.413 61.300 -0.125 0.000 1.404 105 I CB -0.073 37.896 38.000 -0.052 0.000 1.071 105 I HN 0.152 nan 8.210 nan 0.000 0.419 106 A N 0.582 123.377 122.820 -0.041 0.000 1.873 106 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 106 A C 2.274 179.763 177.584 -0.159 0.000 1.186 106 A CA 1.582 53.578 52.037 -0.068 0.000 0.616 106 A CB -0.458 18.528 19.000 -0.023 0.000 0.823 106 A HN 0.385 nan 8.150 nan 0.000 0.442 107 K N 0.126 120.429 120.400 -0.161 0.000 2.365 107 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 107 K C 1.399 177.735 176.600 -0.439 0.000 1.045 107 K CA 1.018 57.154 56.287 -0.252 0.000 0.962 107 K CB 0.027 32.444 32.500 -0.138 0.000 0.759 107 K HN 0.357 nan 8.250 nan 0.000 0.469 108 S N 0.033 115.535 115.700 -0.330 0.000 2.575 108 S HA 0.025 4.495 4.470 -0.000 0.000 0.215 108 S C -0.400 174.070 174.600 -0.217 0.000 0.966 108 S CA -0.137 57.902 58.200 -0.269 0.000 0.911 108 S CB -0.095 63.003 63.200 -0.171 0.000 0.780 108 S HN 0.313 nan 8.310 nan 0.000 0.514 109 H N -1.153 117.877 119.070 -0.066 0.000 2.903 109 H HA -0.140 4.416 4.556 -0.000 0.000 0.285 109 H C 1.137 176.413 175.328 -0.088 0.000 1.231 109 H CA 0.655 56.666 56.048 -0.063 0.000 1.135 109 H CB -1.767 27.964 29.762 -0.051 0.000 1.328 109 H HN 0.504 nan 8.280 nan 0.000 0.388 110 G N -0.269 108.483 108.800 -0.080 0.000 2.985 110 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 110 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 110 G C 0.473 175.315 174.900 -0.096 0.000 1.165 110 G CA 0.766 45.789 45.100 -0.127 0.000 0.776 110 G HN 0.338 nan 8.290 nan 0.000 0.541 111 S N -0.787 114.883 115.700 -0.051 0.000 2.605 111 S HA 0.498 4.968 4.470 -0.000 0.000 0.308 111 S C 0.355 174.951 174.600 -0.007 0.000 1.113 111 S CA -0.644 57.539 58.200 -0.028 0.000 1.049 111 S CB 1.730 64.921 63.200 -0.015 0.000 1.001 111 S HN 0.330 nan 8.310 nan 0.000 0.480 112 Q N 1.692 121.486 119.800 -0.011 0.000 2.453 112 Q HA 0.085 4.425 4.340 -0.000 0.000 0.192 112 Q C 2.291 178.297 176.000 0.010 0.000 0.965 112 Q CA 0.864 56.664 55.803 -0.004 0.000 0.836 112 Q CB -0.530 28.195 28.738 -0.023 0.000 1.069 112 Q HN 0.965 nan 8.270 nan 0.000 0.594 113 C N -0.399 118.909 119.300 0.014 0.000 2.432 113 C HA 0.283 4.743 4.460 -0.000 0.000 0.280 113 C C 1.745 176.781 174.990 0.077 0.000 1.353 113 C CA 0.564 59.604 59.018 0.037 0.000 1.766 113 C CB -1.059 26.699 27.740 0.030 0.000 1.924 113 C HN 0.897 nan 8.230 nan 0.000 0.509 114 G N -0.789 108.056 108.800 0.075 0.000 2.175 114 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 114 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 114 G C 0.425 175.392 174.900 0.112 0.000 0.982 114 G CA 0.465 45.611 45.100 0.076 0.000 0.641 114 G HN 0.547 nan 8.290 nan 0.000 0.527 115 F N 1.503 121.450 119.950 -0.005 0.000 2.234 115 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 115 F C 2.817 178.624 175.800 0.012 0.000 1.087 115 F CA 2.211 60.213 58.000 0.003 0.000 1.340 115 F CB -0.194 38.807 39.000 0.002 0.000 1.031 115 F HN 0.593 nan 8.300 nan 0.000 0.500 116 C N -1.902 117.455 119.300 0.096 0.000 2.594 116 C HA 0.109 4.569 4.460 -0.000 0.000 0.265 116 C C 2.409 177.402 174.990 0.006 0.000 1.351 116 C CA 0.615 59.657 59.018 0.041 0.000 1.744 116 C CB -1.591 26.189 27.740 0.067 0.000 1.890 116 C HN 0.353 nan 8.230 nan 0.000 0.551 117 T N 2.898 117.450 114.554 -0.003 0.000 2.708 117 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 117 T C -0.310 174.399 174.700 0.015 0.000 1.037 117 T CA 2.303 64.410 62.100 0.011 0.000 1.146 117 T CB -1.355 67.519 68.868 0.011 0.000 0.865 117 T HN 0.422 nan 8.240 nan 0.000 0.435 118 P HA -0.066 nan 4.420 nan 0.000 0.216 118 P C 1.771 179.067 177.300 -0.008 0.000 1.153 118 P CA 1.254 64.331 63.100 -0.037 0.000 0.858 118 P CB -0.489 31.154 31.700 -0.094 0.000 0.789 119 G N -0.537 108.259 108.800 -0.006 0.000 2.418 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 119 G C 1.543 176.512 174.900 0.115 0.000 1.158 119 G CA 0.508 45.632 45.100 0.039 0.000 0.771 119 G HN 0.228 nan 8.290 nan 0.000 0.545 120 I N 0.274 120.925 120.570 0.134 0.000 2.252 120 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 120 I C 2.793 179.080 176.117 0.284 0.000 1.102 120 I CA 0.389 61.821 61.300 0.220 0.000 1.385 120 I CB -0.219 37.836 38.000 0.091 0.000 1.064 120 I HN 0.018 nan 8.210 nan 0.000 0.414 121 V N 0.600 120.633 119.914 0.198 0.000 2.282 121 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 121 V C 2.542 178.686 176.094 0.083 0.000 1.057 121 V CA 1.731 64.126 62.300 0.158 0.000 1.032 121 V CB -0.485 31.395 31.823 0.096 0.000 0.645 121 V HN 0.379 nan 8.190 nan 0.000 0.447 122 M N -0.622 119.014 119.600 0.059 0.000 2.175 122 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 122 M C 2.404 178.749 176.300 0.076 0.000 1.063 122 M CA 1.518 56.843 55.300 0.041 0.000 1.119 122 M CB -1.541 31.060 32.600 0.002 0.000 1.377 122 M HN 0.340 nan 8.290 nan 0.000 0.415 123 S N 0.554 116.327 115.700 0.123 0.000 2.368 123 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 123 S C 1.867 176.438 174.600 -0.049 0.000 1.030 123 S CA 1.450 59.697 58.200 0.078 0.000 0.999 123 S CB -0.252 63.076 63.200 0.213 0.000 0.844 123 S HN 0.408 nan 8.310 nan 0.000 0.459 124 M N 0.400 120.031 119.600 0.052 0.000 2.156 124 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 124 M C 1.746 177.869 176.300 -0.295 0.000 1.067 124 M CA 1.405 56.568 55.300 -0.229 0.000 1.131 124 M CB -0.762 31.496 32.600 -0.569 0.000 1.368 124 M HN 0.365 nan 8.290 nan 0.000 0.416 125 Y N 0.396 120.510 120.300 -0.311 0.000 2.114 125 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 125 Y C 2.059 177.790 175.900 -0.282 0.000 1.165 125 Y CA 2.584 60.478 58.100 -0.344 0.000 1.148 125 Y CB -0.863 37.386 38.460 -0.350 0.000 0.972 125 Y HN 0.298 nan 8.280 nan 0.000 0.504 126 T N 1.110 115.560 114.554 -0.173 0.000 2.746 126 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 126 T C 1.794 176.348 174.700 -0.244 0.000 1.039 126 T CA 1.441 63.424 62.100 -0.195 0.000 1.142 126 T CB -0.704 68.125 68.868 -0.065 0.000 0.866 126 T HN 0.327 nan 8.240 nan 0.000 0.444 127 L N 1.156 122.228 121.223 -0.252 0.000 1.989 127 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 127 L C 2.147 178.857 176.870 -0.267 0.000 1.071 127 L CA 1.697 56.389 54.840 -0.247 0.000 0.749 127 L CB -0.811 41.075 42.059 -0.288 0.000 0.890 127 L HN 0.257 nan 8.230 nan 0.000 0.431 128 L N -1.008 119.997 121.223 -0.363 0.000 2.131 128 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 128 L C 2.689 179.351 176.870 -0.346 0.000 1.092 128 L CA 1.024 55.648 54.840 -0.360 0.000 0.759 128 L CB -0.470 41.316 42.059 -0.454 0.000 0.903 128 L HN 0.251 nan 8.230 nan 0.000 0.435 129 R N 0.319 120.541 120.500 -0.465 0.000 2.115 129 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 129 R C 1.987 178.171 176.300 -0.193 0.000 1.111 129 R CA 1.160 57.001 56.100 -0.431 0.000 0.976 129 R CB -0.203 29.707 30.300 -0.651 0.000 0.870 129 R HN 0.368 nan 8.270 nan 0.000 0.445 130 N N -0.757 117.858 118.700 -0.142 0.000 2.368 130 N HA -0.066 4.674 4.740 -0.000 0.000 0.176 130 N C -0.278 175.191 175.510 -0.068 0.000 1.021 130 N CA 0.556 53.572 53.050 -0.057 0.000 0.888 130 N CB 0.398 38.857 38.487 -0.046 0.000 0.995 130 N HN 0.054 nan 8.380 nan 0.000 0.437 131 Q N -0.062 119.676 119.800 -0.102 0.000 2.878 131 Q HA 0.314 4.654 4.340 -0.000 0.000 0.232 131 Q C -2.463 173.482 176.000 -0.091 0.000 0.893 131 Q CA -1.483 54.273 55.803 -0.080 0.000 0.742 131 Q CB 1.914 30.611 28.738 -0.068 0.000 1.354 131 Q HN -0.114 nan 8.270 nan 0.000 0.466 132 P HA -0.090 nan 4.420 nan 0.000 0.218 132 P C -0.637 176.658 177.300 -0.008 0.000 1.148 132 P CA 1.052 64.118 63.100 -0.056 0.000 0.822 132 P CB 0.400 32.079 31.700 -0.034 0.000 0.784 133 E N -0.303 119.897 120.200 0.000 0.000 2.683 133 E HA 0.214 4.564 4.350 -0.000 0.000 0.224 133 E C -2.372 174.240 176.600 0.020 0.000 1.046 133 E CA -2.088 54.330 56.400 0.031 0.000 0.811 133 E CB 0.417 30.136 29.700 0.032 0.000 1.296 133 E HN 0.271 nan 8.360 nan 0.000 0.421 134 P HA 0.056 nan 4.420 nan 0.000 0.274 134 P C -0.046 177.275 177.300 0.033 0.000 1.246 134 P CA -0.463 62.641 63.100 0.006 0.000 0.795 134 P CB 0.850 32.541 31.700 -0.016 0.000 1.006 135 T N -2.497 112.071 114.554 0.023 0.000 2.849 135 T HA 0.140 4.489 4.350 -0.000 0.000 0.284 135 T C 1.552 176.284 174.700 0.052 0.000 1.004 135 T CA -0.691 61.430 62.100 0.035 0.000 1.021 135 T CB 0.001 68.882 68.868 0.022 0.000 1.013 135 T HN 0.090 nan 8.240 nan 0.000 0.527 136 V N 1.509 121.460 119.914 0.063 0.000 2.380 136 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 136 V C 2.710 178.847 176.094 0.071 0.000 1.063 136 V CA 2.172 64.521 62.300 0.081 0.000 1.055 136 V CB -1.102 30.764 31.823 0.072 0.000 0.657 136 V HN 0.862 nan 8.190 nan 0.000 0.455 137 E N 0.066 120.293 120.200 0.045 0.000 2.077 137 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 137 E C 2.216 178.827 176.600 0.018 0.000 0.989 137 E CA 1.350 57.769 56.400 0.032 0.000 0.800 137 E CB -0.295 29.416 29.700 0.019 0.000 0.746 137 E HN 0.678 nan 8.360 nan 0.000 0.452 138 E N 0.053 120.255 120.200 0.004 0.000 2.110 138 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 138 E C 2.089 178.656 176.600 -0.056 0.000 0.988 138 E CA 0.813 57.194 56.400 -0.032 0.000 0.804 138 E CB -0.154 29.522 29.700 -0.040 0.000 0.745 138 E HN 0.266 nan 8.360 nan 0.000 0.458 139 I N 1.039 121.611 120.570 0.003 0.000 2.127 139 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 139 I C 2.635 178.814 176.117 0.104 0.000 1.075 139 I CA 1.328 62.658 61.300 0.049 0.000 1.334 139 I CB -0.238 37.882 38.000 0.200 0.000 1.040 139 I HN 0.126 nan 8.210 nan 0.000 0.405 140 E N 0.807 121.099 120.200 0.154 0.000 2.077 140 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 140 E C 1.565 178.229 176.600 0.107 0.000 0.989 140 E CA 1.262 57.786 56.400 0.207 0.000 0.800 140 E CB 0.067 29.851 29.700 0.139 0.000 0.746 140 E HN 0.330 nan 8.360 nan 0.000 0.452 141 D N -0.414 119.988 120.400 0.003 0.000 2.384 141 D HA -0.069 4.571 4.640 -0.000 0.000 0.222 141 D C 1.288 177.505 176.300 -0.137 0.000 0.976 141 D CA 0.712 54.686 54.000 -0.043 0.000 0.915 141 D CB 0.094 40.868 40.800 -0.044 0.000 0.896 141 D HN 0.258 nan 8.370 nan 0.000 0.523 142 A N -0.801 121.822 122.820 -0.329 0.000 2.167 142 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 142 A C 1.054 178.248 177.584 -0.649 0.000 1.151 142 A CA 0.307 51.980 52.037 -0.607 0.000 0.735 142 A CB -0.302 18.123 19.000 -0.959 0.000 0.802 142 A HN 0.185 nan 8.150 nan 0.000 0.467 143 F N -0.976 118.994 119.950 0.033 0.000 2.764 143 F HA 0.204 4.731 4.527 -0.000 0.000 0.310 143 F C 1.652 177.463 175.800 0.018 0.000 1.124 143 F CA -0.339 57.689 58.000 0.047 0.000 1.252 143 F CB 0.234 39.287 39.000 0.089 0.000 1.010 143 F HN 0.126 nan 8.300 nan 0.000 0.518 144 Q N 0.522 120.386 119.800 0.107 0.000 2.291 144 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 144 Q C 2.203 178.249 176.000 0.076 0.000 0.976 144 Q CA 1.253 57.094 55.803 0.063 0.000 0.875 144 Q CB -0.109 28.643 28.738 0.024 0.000 0.927 144 Q HN 0.582 nan 8.270 nan 0.000 0.450 145 G N -0.043 108.816 108.800 0.099 0.000 3.189 145 G HA2 0.031 3.991 3.960 -0.000 0.000 0.225 145 G HA3 0.031 3.991 3.960 -0.000 0.000 0.225 145 G C 0.120 175.099 174.900 0.132 0.000 1.159 145 G CA -0.289 44.870 45.100 0.097 0.000 0.763 145 G HN 0.106 nan 8.290 nan 0.000 0.549 146 N N 0.681 119.491 118.700 0.183 0.000 2.407 146 N HA 0.423 5.162 4.740 -0.000 0.000 0.277 146 N C -1.133 174.512 175.510 0.224 0.000 0.995 146 N CA -0.298 52.874 53.050 0.203 0.000 0.903 146 N CB 2.463 41.109 38.487 0.264 0.000 1.218 146 N HN -0.022 nan 8.380 nan 0.000 0.487 147 L N 1.256 122.601 121.223 0.204 0.000 2.322 147 L HA 0.541 4.881 4.340 -0.000 0.000 0.279 147 L C -0.082 176.907 176.870 0.197 0.000 1.036 147 L CA -0.787 54.204 54.840 0.251 0.000 0.807 147 L CB 1.810 43.977 42.059 0.179 0.000 1.226 147 L HN 0.488 nan 8.230 nan 0.000 0.433 148 C N 2.851 122.240 119.300 0.149 0.000 2.431 148 C HA 0.487 4.947 4.460 -0.000 0.000 0.321 148 C C 0.994 175.860 174.990 -0.206 0.000 1.202 148 C CA -0.606 58.342 59.018 -0.118 0.000 1.398 148 C CB 1.560 29.100 27.740 -0.333 0.000 2.047 148 C HN 0.973 nan 8.230 nan 0.000 0.465 149 R N 2.547 122.987 120.500 -0.101 0.000 2.254 149 R HA 0.238 4.578 4.340 -0.000 0.000 0.195 149 R C 1.442 177.675 176.300 -0.111 0.000 0.957 149 R CA 1.512 57.565 56.100 -0.079 0.000 1.024 149 R CB -0.686 29.600 30.300 -0.022 0.000 0.952 149 R HN 0.878 nan 8.270 nan 0.000 0.484 150 C N -1.485 117.733 119.300 -0.135 0.000 2.524 150 C HA 0.148 4.608 4.460 -0.000 0.000 0.284 150 C C 2.284 177.191 174.990 -0.139 0.000 1.346 150 C CA 0.920 59.873 59.018 -0.109 0.000 1.739 150 C CB -0.139 27.557 27.740 -0.074 0.000 2.119 150 C HN 0.647 nan 8.230 nan 0.000 0.501 151 T N -2.387 112.036 114.554 -0.218 0.000 3.051 151 T HA 0.304 4.654 4.350 -0.000 0.000 0.255 151 T C 1.643 176.234 174.700 -0.181 0.000 1.085 151 T CA 1.325 63.315 62.100 -0.184 0.000 1.109 151 T CB -0.191 68.562 68.868 -0.192 0.000 0.921 151 T HN 0.904 nan 8.240 nan 0.000 0.488 152 G N 0.782 109.416 108.800 -0.277 0.000 2.155 152 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 152 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 152 G C 0.602 175.519 174.900 0.029 0.000 0.983 152 G CA 0.557 45.589 45.100 -0.114 0.000 0.676 152 G HN 0.662 nan 8.290 nan 0.000 0.528 153 Y N -2.848 117.436 120.300 -0.027 0.000 3.299 153 Y HA -0.387 4.163 4.550 -0.000 0.000 0.448 153 Y C 2.329 178.200 175.900 -0.049 0.000 1.224 153 Y CA 2.392 60.465 58.100 -0.044 0.000 2.431 153 Y CB -1.495 36.953 38.460 -0.019 0.000 0.866 153 Y HN 0.454 nan 8.280 nan 0.000 0.499 154 R N 1.239 121.809 120.500 0.117 0.000 2.133 154 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 154 R C -0.936 175.375 176.300 0.017 0.000 1.137 154 R CA 2.789 58.926 56.100 0.063 0.000 0.947 154 R CB -1.555 28.772 30.300 0.045 0.000 0.865 154 R HN 0.410 nan 8.270 nan 0.000 0.437 155 P HA -0.104 nan 4.420 nan 0.000 0.218 155 P C 1.698 178.924 177.300 -0.123 0.000 1.149 155 P CA 1.251 64.328 63.100 -0.039 0.000 0.817 155 P CB -0.189 31.500 31.700 -0.018 0.000 0.785 156 I N -0.578 119.893 120.570 -0.164 0.000 2.202 156 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 156 I C 2.672 178.590 176.117 -0.331 0.000 1.091 156 I CA 1.211 62.296 61.300 -0.360 0.000 1.368 156 I CB -0.739 37.080 38.000 -0.301 0.000 1.058 156 I HN -0.156 nan 8.210 nan 0.000 0.410 157 L N 0.185 121.362 121.223 -0.076 0.000 2.046 157 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 157 L C 2.725 179.640 176.870 0.076 0.000 1.077 157 L CA 1.438 56.327 54.840 0.081 0.000 0.747 157 L CB -0.609 41.521 42.059 0.118 0.000 0.896 157 L HN 0.369 nan 8.230 nan 0.000 0.432 158 Q N 0.070 119.878 119.800 0.013 0.000 2.084 158 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 158 Q C 2.183 178.184 176.000 0.002 0.000 0.978 158 Q CA 1.733 57.547 55.803 0.018 0.000 0.844 158 Q CB -0.231 28.511 28.738 0.006 0.000 0.898 158 Q HN 0.508 nan 8.270 nan 0.000 0.426 159 G N -0.010 108.739 108.800 -0.085 0.000 2.446 159 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 159 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 159 G C 0.934 175.883 174.900 0.082 0.000 1.168 159 G CA 0.670 45.707 45.100 -0.104 0.000 0.771 159 G HN 0.347 nan 8.290 nan 0.000 0.551 160 F N 0.606 120.656 119.950 0.166 0.000 2.558 160 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 160 F C 2.474 178.447 175.800 0.289 0.000 1.119 160 F CA -0.033 58.173 58.000 0.343 0.000 1.451 160 F CB -0.430 38.799 39.000 0.381 0.000 1.091 160 F HN 0.074 nan 8.300 nan 0.000 0.563 161 R N 0.631 121.325 120.500 0.323 0.000 2.159 161 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 161 R C 2.086 178.468 176.300 0.135 0.000 1.131 161 R CA 1.813 58.037 56.100 0.207 0.000 0.982 161 R CB -0.437 29.941 30.300 0.129 0.000 0.868 161 R HN 0.401 nan 8.270 nan 0.000 0.453 162 T N -2.411 112.176 114.554 0.054 0.000 2.929 162 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 162 T C 1.492 176.107 174.700 -0.142 0.000 1.085 162 T CA 0.968 63.012 62.100 -0.093 0.000 1.125 162 T CB -0.370 68.365 68.868 -0.222 0.000 0.874 162 T HN 0.241 nan 8.240 nan 0.000 0.494 163 F N 1.868 121.883 119.950 0.108 0.000 2.710 163 F HA 0.498 5.025 4.527 -0.000 0.000 0.298 163 F C 1.927 177.755 175.800 0.048 0.000 1.137 163 F CA -0.222 57.821 58.000 0.071 0.000 1.444 163 F CB -0.235 38.805 39.000 0.067 0.000 1.111 163 F HN 0.303 nan 8.300 nan 0.000 0.580 164 A N -0.012 122.929 122.820 0.201 0.000 2.250 164 A HA 0.585 4.905 4.320 -0.000 0.000 0.283 164 A C 0.336 177.969 177.584 0.083 0.000 1.206 164 A CA -0.478 51.637 52.037 0.131 0.000 0.840 164 A CB 0.327 19.397 19.000 0.117 0.000 1.220 164 A HN 0.126 nan 8.150 nan 0.000 0.505 165 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 0.042 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