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 3nvv_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 -0.005 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 A N 1.536 124.354 122.820 -0.003 0.000 2.330 3 A HA 0.696 5.016 4.320 -0.000 0.000 0.327 3 A C -0.599 176.980 177.584 -0.009 0.000 1.155 3 A CA -0.573 51.460 52.037 -0.006 0.000 0.803 3 A CB 0.860 19.861 19.000 0.001 0.000 1.208 3 A HN 0.442 nan 8.150 nan 0.000 0.477 4 D N 1.229 121.616 120.400 -0.023 0.000 2.344 4 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 4 D C -0.176 176.114 176.300 -0.017 0.000 1.134 4 D CA 0.232 54.212 54.000 -0.034 0.000 0.930 4 D CB 0.949 41.702 40.800 -0.078 0.000 1.175 4 D HN 0.581 nan 8.370 nan 0.000 0.437 5 E N 0.568 120.768 120.200 0.000 0.000 2.313 5 E HA 0.211 4.561 4.350 -0.000 0.000 0.276 5 E C -0.466 176.175 176.600 0.068 0.000 1.031 5 E CA -0.581 55.844 56.400 0.042 0.000 0.857 5 E CB 1.274 31.012 29.700 0.065 0.000 1.040 5 E HN 0.112 nan 8.360 nan 0.000 0.408 6 L N 4.105 125.400 121.223 0.120 0.000 2.264 6 L HA 0.262 4.601 4.340 -0.000 0.000 0.289 6 L C -1.211 175.837 176.870 0.297 0.000 1.044 6 L CA -0.473 54.518 54.840 0.252 0.000 0.807 6 L CB 1.254 43.426 42.059 0.190 0.000 1.192 6 L HN 0.236 nan 8.230 nan 0.000 0.425 7 V N 7.074 127.234 119.914 0.411 0.000 2.444 7 V HA 0.585 4.705 4.120 -0.000 0.000 0.294 7 V C -0.296 175.908 176.094 0.183 0.000 1.022 7 V CA -0.422 61.961 62.300 0.138 0.000 0.850 7 V CB 0.870 32.776 31.823 0.137 0.000 0.992 7 V HN 0.723 nan 8.190 nan 0.000 0.426 8 F N 2.587 122.472 119.950 -0.108 0.000 2.726 8 F HA 0.894 5.421 4.527 -0.000 0.000 0.324 8 F C -1.715 173.962 175.800 -0.204 0.000 1.140 8 F CA -1.492 56.493 58.000 -0.025 0.000 0.964 8 F CB 1.564 40.567 39.000 0.005 0.000 1.399 8 F HN 0.223 nan 8.300 nan 0.000 0.491 9 F N 1.019 121.043 119.950 0.123 0.000 2.520 9 F HA 0.711 5.238 4.527 -0.000 0.000 0.322 9 F C -0.735 175.128 175.800 0.104 0.000 1.103 9 F CA -1.144 56.861 58.000 0.009 0.000 0.926 9 F CB 2.315 41.326 39.000 0.019 0.000 1.154 9 F HN 0.342 nan 8.300 nan 0.000 0.453 10 V N 3.468 123.476 119.914 0.157 0.000 2.483 10 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 10 V C -0.403 175.760 176.094 0.114 0.000 1.027 10 V CA -1.294 61.101 62.300 0.159 0.000 0.855 10 V CB 1.453 33.360 31.823 0.139 0.000 0.995 10 V HN 0.828 nan 8.190 nan 0.000 0.424 11 N N 4.074 122.833 118.700 0.098 0.000 2.716 11 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 11 N C 1.186 176.743 175.510 0.078 0.000 1.033 11 N CA 1.594 54.679 53.050 0.058 0.000 0.727 11 N CB -1.020 37.482 38.487 0.025 0.000 0.950 11 N HN 1.558 nan 8.380 nan 0.000 0.541 12 G N -1.648 107.231 108.800 0.131 0.000 2.176 12 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 12 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 12 G C -0.063 174.992 174.900 0.259 0.000 0.979 12 G CA 0.688 45.875 45.100 0.145 0.000 0.641 12 G HN 0.497 nan 8.290 nan 0.000 0.530 13 K N 0.498 121.030 120.400 0.219 0.000 2.182 13 K HA 0.448 4.768 4.320 -0.000 0.000 0.262 13 K C 0.015 176.553 176.600 -0.103 0.000 0.957 13 K CA -0.806 55.544 56.287 0.105 0.000 0.842 13 K CB 2.076 34.584 32.500 0.013 0.000 1.099 13 K HN 0.161 nan 8.250 nan 0.000 0.438 14 K N 2.279 122.478 120.400 -0.336 0.000 2.368 14 K HA 0.118 4.438 4.320 -0.000 0.000 0.282 14 K C -0.786 175.460 176.600 -0.591 0.000 1.035 14 K CA -0.301 55.440 56.287 -0.912 0.000 0.973 14 K CB 0.627 32.673 32.500 -0.757 0.000 0.957 14 K HN 0.264 nan 8.250 nan 0.000 0.474 15 V N 5.510 124.973 119.914 -0.751 0.000 2.347 15 V HA 0.224 4.344 4.120 -0.000 0.000 0.280 15 V C -0.582 175.206 176.094 -0.510 0.000 1.021 15 V CA -0.894 61.020 62.300 -0.644 0.000 0.847 15 V CB 1.521 32.681 31.823 -1.105 0.000 0.990 15 V HN 0.508 nan 8.190 nan 0.000 0.444 16 V N 3.945 123.701 119.914 -0.264 0.000 2.293 16 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 16 V C -0.036 176.038 176.094 -0.034 0.000 1.021 16 V CA -0.634 61.591 62.300 -0.126 0.000 0.815 16 V CB 1.341 33.117 31.823 -0.079 0.000 1.025 16 V HN 0.891 nan 8.190 nan 0.000 0.448 17 E N 3.884 124.094 120.200 0.017 0.000 2.089 17 E HA 0.288 4.638 4.350 -0.000 0.000 0.284 17 E C 0.761 177.410 176.600 0.080 0.000 1.023 17 E CA 0.003 56.463 56.400 0.100 0.000 0.819 17 E CB 1.104 30.899 29.700 0.159 0.000 1.076 17 E HN 0.518 nan 8.360 nan 0.000 0.396 18 K N 3.034 123.474 120.400 0.065 0.000 2.305 18 K HA 0.143 4.463 4.320 -0.000 0.000 0.199 18 K C -0.004 176.624 176.600 0.047 0.000 1.047 18 K CA 0.391 56.706 56.287 0.047 0.000 0.976 18 K CB 0.375 32.895 32.500 0.033 0.000 0.765 18 K HN 0.352 nan 8.250 nan 0.000 0.474 19 N N 1.036 119.774 118.700 0.063 0.000 2.723 19 N HA 0.156 4.896 4.740 -0.000 0.000 0.290 19 N C -1.339 174.216 175.510 0.075 0.000 1.882 19 N CA -0.082 53.002 53.050 0.056 0.000 0.851 19 N CB 1.547 40.062 38.487 0.048 0.000 1.234 19 N HN 0.027 nan 8.380 nan 0.000 0.491 20 A N 0.708 123.572 122.820 0.073 0.000 2.492 20 A HA 0.037 4.357 4.320 -0.000 0.000 0.254 20 A C 0.318 177.937 177.584 0.057 0.000 1.091 20 A CA 0.177 52.262 52.037 0.079 0.000 0.768 20 A CB 0.362 19.395 19.000 0.055 0.000 1.028 20 A HN 0.287 nan 8.150 nan 0.000 0.498 21 D N 3.366 123.808 120.400 0.070 0.000 2.295 21 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 21 D C -1.630 174.691 176.300 0.035 0.000 1.154 21 D CA -1.659 52.370 54.000 0.049 0.000 0.857 21 D CB 1.452 42.285 40.800 0.055 0.000 1.117 21 D HN 0.174 nan 8.370 nan 0.000 0.468 22 P HA -0.118 nan 4.420 nan 0.000 0.218 22 P C 0.564 177.869 177.300 0.009 0.000 1.146 22 P CA 1.061 64.164 63.100 0.005 0.000 0.813 22 P CB 0.318 32.019 31.700 0.001 0.000 0.778 23 E N -1.577 118.634 120.200 0.019 0.000 2.482 23 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 23 E C 0.095 176.714 176.600 0.031 0.000 1.047 23 E CA 0.395 56.807 56.400 0.021 0.000 0.869 23 E CB -0.343 29.370 29.700 0.022 0.000 0.836 23 E HN 0.233 nan 8.360 nan 0.000 0.520 24 T N 2.295 116.876 114.554 0.044 0.000 2.779 24 T HA 0.084 4.434 4.350 -0.000 0.000 0.296 24 T C 0.354 175.086 174.700 0.053 0.000 0.938 24 T CA -0.200 61.944 62.100 0.073 0.000 1.119 24 T CB 0.925 69.872 68.868 0.132 0.000 0.891 24 T HN 0.142 nan 8.240 nan 0.000 0.526 25 T N 1.672 116.261 114.554 0.059 0.000 2.904 25 T HA 0.273 4.623 4.350 -0.000 0.000 0.290 25 T C 1.396 176.136 174.700 0.066 0.000 1.018 25 T CA -0.999 61.125 62.100 0.041 0.000 1.075 25 T CB 0.750 69.642 68.868 0.039 0.000 0.986 25 T HN 0.281 nan 8.240 nan 0.000 0.523 26 L N 2.133 123.367 121.223 0.018 0.000 2.079 26 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 26 L C 2.135 179.067 176.870 0.103 0.000 1.081 26 L CA 1.627 56.485 54.840 0.029 0.000 0.752 26 L CB -1.337 40.694 42.059 -0.048 0.000 0.896 26 L HN 0.787 nan 8.230 nan 0.000 0.433 27 L N 0.067 121.331 121.223 0.069 0.000 2.012 27 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 27 L C 2.527 179.446 176.870 0.082 0.000 1.073 27 L CA 2.225 57.105 54.840 0.066 0.000 0.748 27 L CB -1.208 40.879 42.059 0.047 0.000 0.891 27 L HN 0.308 nan 8.230 nan 0.000 0.431 28 A N -1.778 121.096 122.820 0.089 0.000 1.933 28 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 28 A C 2.295 179.936 177.584 0.095 0.000 1.175 28 A CA 1.811 53.896 52.037 0.080 0.000 0.628 28 A CB -1.143 17.902 19.000 0.075 0.000 0.814 28 A HN 0.618 nan 8.150 nan 0.000 0.444 29 Y N 0.286 120.615 120.300 0.048 0.000 2.163 29 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 29 Y C 2.103 178.049 175.900 0.076 0.000 1.136 29 Y CA 1.917 60.063 58.100 0.077 0.000 1.147 29 Y CB -0.218 38.316 38.460 0.123 0.000 0.987 29 Y HN 0.227 nan 8.280 nan 0.000 0.509 30 L N -0.402 120.966 121.223 0.241 0.000 2.012 30 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 30 L C 2.582 179.479 176.870 0.046 0.000 1.073 30 L CA 1.745 56.677 54.840 0.153 0.000 0.748 30 L CB -0.513 41.620 42.059 0.124 0.000 0.891 30 L HN 0.152 nan 8.230 nan 0.000 0.431 31 R N -0.469 120.050 120.500 0.032 0.000 2.062 31 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 31 R C 2.175 178.462 176.300 -0.021 0.000 1.128 31 R CA 1.068 57.172 56.100 0.008 0.000 0.960 31 R CB -0.069 30.243 30.300 0.019 0.000 0.855 31 R HN 0.330 nan 8.270 nan 0.000 0.432 32 R N -0.434 120.040 120.500 -0.042 0.000 2.335 32 R HA 0.140 4.480 4.340 -0.000 0.000 0.210 32 R C 1.387 177.612 176.300 -0.125 0.000 0.892 32 R CA 0.268 56.331 56.100 -0.061 0.000 1.048 32 R CB 0.551 30.830 30.300 -0.034 0.000 1.067 32 R HN 0.035 nan 8.270 nan 0.000 0.524 33 K N 0.078 120.340 120.400 -0.230 0.000 2.286 33 K HA 0.217 4.537 4.320 -0.000 0.000 0.203 33 K C 1.523 177.966 176.600 -0.262 0.000 1.078 33 K CA 0.336 56.412 56.287 -0.352 0.000 0.957 33 K CB 0.443 32.465 32.500 -0.796 0.000 1.018 33 K HN -0.057 nan 8.250 nan 0.000 0.484 34 L N 0.252 121.347 121.223 -0.213 0.000 2.509 34 L HA 0.212 4.552 4.340 -0.000 0.000 0.222 34 L C 0.762 177.605 176.870 -0.045 0.000 1.123 34 L CA 0.351 55.140 54.840 -0.085 0.000 0.856 34 L CB -0.052 42.014 42.059 0.012 0.000 0.985 34 L HN 0.469 nan 8.230 nan 0.000 0.456 35 G N 1.431 110.203 108.800 -0.047 0.000 2.249 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 35 G C 0.060 174.953 174.900 -0.011 0.000 1.036 35 G CA -0.023 45.062 45.100 -0.026 0.000 0.824 35 G HN 0.284 nan 8.290 nan 0.000 0.504 36 L N -0.426 120.797 121.223 -0.001 0.000 2.314 36 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 36 L C 1.403 178.273 176.870 -0.000 0.000 1.068 36 L CA -0.770 54.072 54.840 0.004 0.000 0.894 36 L CB 1.094 43.164 42.059 0.018 0.000 1.275 36 L HN 0.085 nan 8.230 nan 0.000 0.432 37 R N 1.072 121.568 120.500 -0.007 0.000 2.359 37 R HA 0.113 4.453 4.340 -0.000 0.000 0.231 37 R C 1.952 178.232 176.300 -0.034 0.000 0.913 37 R CA 0.252 56.345 56.100 -0.011 0.000 1.075 37 R CB 0.378 30.680 30.300 0.002 0.000 1.087 37 R HN 0.736 nan 8.270 nan 0.000 0.515 38 G N 0.059 108.836 108.800 -0.039 0.000 2.422 38 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 38 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 38 G C 0.456 175.296 174.900 -0.100 0.000 1.146 38 G CA 0.538 45.599 45.100 -0.065 0.000 0.769 38 G HN 0.216 nan 8.290 nan 0.000 0.547 39 T N 2.187 116.697 114.554 -0.074 0.000 2.851 39 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 39 T C -0.113 174.523 174.700 -0.107 0.000 0.977 39 T CA -0.126 61.925 62.100 -0.081 0.000 1.126 39 T CB 1.480 70.329 68.868 -0.032 0.000 0.916 39 T HN -0.028 nan 8.240 nan 0.000 0.529 40 K N 2.054 122.350 120.400 -0.173 0.000 2.208 40 K HA 0.483 4.803 4.320 -0.000 0.000 0.247 40 K C -0.656 175.910 176.600 -0.058 0.000 0.953 40 K CA -1.179 54.969 56.287 -0.230 0.000 0.837 40 K CB 2.074 34.128 32.500 -0.744 0.000 1.131 40 K HN 0.383 nan 8.250 nan 0.000 0.431 41 L N 1.281 122.543 121.223 0.065 0.000 2.278 41 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 41 L C 0.828 177.844 176.870 0.244 0.000 1.072 41 L CA 0.675 55.593 54.840 0.129 0.000 0.819 41 L CB 0.791 42.925 42.059 0.124 0.000 1.176 41 L HN 0.856 nan 8.230 nan 0.000 0.435 42 G N 2.346 111.258 108.800 0.186 0.000 2.833 42 G HA2 0.117 4.077 3.960 -0.000 0.000 0.214 42 G HA3 0.117 4.077 3.960 -0.000 0.000 0.214 42 G C 0.727 175.701 174.900 0.124 0.000 1.075 42 G CA 0.658 45.886 45.100 0.214 0.000 0.799 42 G HN 0.898 nan 8.290 nan 0.000 0.541 43 C N -3.961 115.396 119.300 0.095 0.000 5.133 43 C HA 0.494 4.954 4.460 -0.000 0.000 0.475 43 C C 1.985 177.008 174.990 0.056 0.000 1.286 43 C CA 0.607 59.666 59.018 0.068 0.000 2.394 43 C CB 0.020 27.799 27.740 0.065 0.000 3.130 43 C HN 1.500 nan 8.230 nan 0.000 0.490 44 G N 2.766 111.600 108.800 0.057 0.000 2.187 44 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 44 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 44 G C 0.220 175.144 174.900 0.039 0.000 1.000 44 G CA 1.325 46.453 45.100 0.046 0.000 0.718 44 G HN 1.205 nan 8.290 nan 0.000 0.519 45 E N -1.839 118.385 120.200 0.041 0.000 2.758 45 E HA 0.455 4.805 4.350 -0.000 0.000 0.215 45 E C 1.451 178.073 176.600 0.036 0.000 0.985 45 E CA 0.220 56.641 56.400 0.035 0.000 1.102 45 E CB 0.302 30.021 29.700 0.032 0.000 1.042 45 E HN 1.429 nan 8.360 nan 0.000 0.480 46 G N 0.624 109.448 108.800 0.041 0.000 2.179 46 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 46 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 46 G C 0.879 175.808 174.900 0.048 0.000 0.977 46 G CA 0.075 45.201 45.100 0.042 0.000 0.641 46 G HN 0.581 nan 8.290 nan 0.000 0.533 47 G N -0.777 108.054 108.800 0.052 0.000 2.986 47 G HA2 0.292 4.252 3.960 -0.000 0.000 0.213 47 G HA3 0.292 4.252 3.960 -0.000 0.000 0.213 47 G C 1.568 176.511 174.900 0.072 0.000 1.156 47 G CA 1.772 46.906 45.100 0.056 0.000 0.763 47 G HN 1.525 nan 8.290 nan 0.000 0.547 48 C N -2.802 116.545 119.300 0.079 0.000 3.449 48 C HA 0.570 5.030 4.460 -0.000 0.000 0.404 48 C C 2.179 177.231 174.990 0.103 0.000 1.383 48 C CA 0.664 59.740 59.018 0.097 0.000 1.936 48 C CB 0.039 27.840 27.740 0.101 0.000 2.738 48 C HN 1.048 nan 8.230 nan 0.000 0.663 49 G N 1.257 110.109 108.800 0.088 0.000 2.175 49 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.265 49 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.265 49 G C 1.310 176.251 174.900 0.069 0.000 0.979 49 G CA 0.960 46.112 45.100 0.086 0.000 0.663 49 G HN 1.567 nan 8.290 nan 0.000 0.533 50 A N -0.226 122.629 122.820 0.058 0.000 2.024 50 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 50 A C 2.526 180.089 177.584 -0.035 0.000 1.164 50 A CA 2.439 54.477 52.037 0.002 0.000 0.643 50 A CB -0.913 18.098 19.000 0.017 0.000 0.806 50 A HN 1.856 nan 8.150 nan 0.000 0.451 51 C N -1.775 117.526 119.300 0.002 0.000 2.614 51 C HA 0.371 4.831 4.460 -0.000 0.000 0.299 51 C C 0.808 175.803 174.990 0.008 0.000 1.293 51 C CA -0.447 58.569 59.018 -0.003 0.000 1.713 51 C CB -2.194 25.557 27.740 0.019 0.000 1.890 51 C HN 0.334 nan 8.230 nan 0.000 0.602 52 T N 2.873 117.438 114.554 0.018 0.000 2.902 52 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 52 T C 0.363 175.068 174.700 0.008 0.000 1.012 52 T CA 0.682 62.800 62.100 0.029 0.000 1.151 52 T CB 0.670 69.572 68.868 0.058 0.000 0.946 52 T HN 0.853 nan 8.240 nan 0.000 0.542 53 V N 1.178 121.092 119.914 0.001 0.000 3.158 53 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 53 V C -0.569 175.505 176.094 -0.035 0.000 1.181 53 V CA -1.484 60.804 62.300 -0.020 0.000 1.054 53 V CB 2.330 34.141 31.823 -0.022 0.000 1.085 53 V HN 0.845 nan 8.190 nan 0.000 0.446 54 M N 1.972 121.544 119.600 -0.046 0.000 2.336 54 M HA 0.679 5.159 4.480 -0.000 0.000 0.342 54 M C -1.713 174.489 176.300 -0.164 0.000 1.128 54 M CA -0.667 54.584 55.300 -0.082 0.000 1.016 54 M CB 1.514 34.126 32.600 0.020 0.000 1.665 54 M HN 0.736 nan 8.290 nan 0.000 0.445 55 L N 2.728 123.708 121.223 -0.404 0.000 2.334 55 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 55 L C -0.576 176.017 176.870 -0.462 0.000 1.013 55 L CA -0.632 53.924 54.840 -0.474 0.000 0.816 55 L CB 2.224 43.853 42.059 -0.718 0.000 1.278 55 L HN 0.666 nan 8.230 nan 0.000 0.431 56 S N 1.583 117.171 115.700 -0.187 0.000 2.536 56 S HA 0.724 5.194 4.470 -0.000 0.000 0.287 56 S C -1.134 173.439 174.600 -0.045 0.000 1.101 56 S CA -0.895 57.252 58.200 -0.089 0.000 0.950 56 S CB 2.220 65.470 63.200 0.082 0.000 1.056 56 S HN 0.653 nan 8.310 nan 0.000 0.481 57 K N 0.428 120.806 120.400 -0.037 0.000 2.575 57 K HA 0.451 4.771 4.320 -0.000 0.000 0.279 57 K C -1.674 174.935 176.600 0.014 0.000 0.969 57 K CA -1.074 55.224 56.287 0.020 0.000 0.868 57 K CB 0.836 33.341 32.500 0.008 0.000 1.457 57 K HN 0.595 nan 8.250 nan 0.000 0.426 58 Y N -0.131 120.151 120.300 -0.030 0.000 2.393 58 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 58 Y C -0.396 175.500 175.900 -0.007 0.000 1.029 58 Y CA -0.870 57.210 58.100 -0.034 0.000 1.239 58 Y CB 0.799 39.239 38.460 -0.033 0.000 1.170 58 Y HN 0.567 nan 8.280 nan 0.000 0.515 59 D N 4.565 124.916 120.400 -0.081 0.000 2.295 59 D HA 0.160 4.800 4.640 -0.000 0.000 0.248 59 D C 0.614 176.893 176.300 -0.034 0.000 1.154 59 D CA -0.163 53.764 54.000 -0.122 0.000 0.857 59 D CB 0.952 41.712 40.800 -0.066 0.000 1.117 59 D HN 0.846 nan 8.370 nan 0.000 0.468 60 R N 2.725 123.184 120.500 -0.069 0.000 2.075 60 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 60 R C 1.928 178.244 176.300 0.026 0.000 1.126 60 R CA 0.648 56.777 56.100 0.048 0.000 0.963 60 R CB -0.121 30.203 30.300 0.041 0.000 0.858 60 R HN 0.379 nan 8.270 nan 0.000 0.435 61 L N 1.201 122.418 121.223 -0.011 0.000 2.017 61 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 61 L C 2.139 179.004 176.870 -0.007 0.000 1.073 61 L CA 1.775 56.608 54.840 -0.011 0.000 0.745 61 L CB -0.204 41.838 42.059 -0.028 0.000 0.894 61 L HN 0.138 nan 8.230 nan 0.000 0.432 62 Q N -0.894 118.898 119.800 -0.013 0.000 2.435 62 Q HA -0.126 4.214 4.340 -0.000 0.000 0.207 62 Q C 0.100 176.104 176.000 0.005 0.000 0.956 62 Q CA 0.783 56.580 55.803 -0.010 0.000 0.917 62 Q CB -0.114 28.612 28.738 -0.021 0.000 0.997 62 Q HN 0.539 nan 8.270 nan 0.000 0.497 63 D N 1.204 121.618 120.400 0.023 0.000 2.737 63 D HA -0.179 4.461 4.640 -0.000 0.000 0.238 63 D C -0.806 175.514 176.300 0.034 0.000 1.157 63 D CA 1.311 55.335 54.000 0.040 0.000 0.694 63 D CB -0.928 39.888 40.800 0.027 0.000 1.021 63 D HN 0.499 nan 8.370 nan 0.000 0.420 64 K N -0.974 119.449 120.400 0.039 0.000 2.672 64 K HA 0.509 4.829 4.320 -0.000 0.000 0.295 64 K C -0.591 176.022 176.600 0.022 0.000 1.042 64 K CA -1.135 55.167 56.287 0.024 0.000 0.869 64 K CB 0.413 32.915 32.500 0.002 0.000 1.541 64 K HN 0.009 nan 8.250 nan 0.000 0.396 65 I N 2.640 123.200 120.570 -0.016 0.000 2.416 65 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 65 I C 0.244 176.215 176.117 -0.244 0.000 1.051 65 I CA -0.716 60.524 61.300 -0.101 0.000 1.375 65 I CB 0.505 38.437 38.000 -0.114 0.000 1.407 65 I HN 0.490 nan 8.210 nan 0.000 0.516 66 I N 3.618 124.038 120.570 -0.250 0.000 2.525 66 I HA 0.533 4.703 4.170 -0.000 0.000 0.301 66 I C -0.734 175.171 176.117 -0.353 0.000 0.992 66 I CA -0.545 60.627 61.300 -0.212 0.000 1.162 66 I CB 1.695 39.698 38.000 0.005 0.000 1.332 66 I HN 0.428 nan 8.210 nan 0.000 0.458 67 H N 5.611 124.742 119.070 0.103 0.000 2.609 67 H HA 0.582 5.138 4.556 -0.000 0.000 0.344 67 H C -1.294 174.106 175.328 0.119 0.000 1.040 67 H CA -0.411 55.645 56.048 0.013 0.000 1.216 67 H CB 1.798 31.530 29.762 -0.049 0.000 1.529 67 H HN 0.734 nan 8.280 nan 0.000 0.519 68 F N -0.337 119.656 119.950 0.072 0.000 2.662 68 F HA 0.565 5.092 4.527 0.000 0.000 0.312 68 F C -0.288 175.527 175.800 0.025 0.000 1.113 68 F CA -1.277 56.737 58.000 0.024 0.000 0.951 68 F CB 1.183 40.179 39.000 -0.006 0.000 1.344 68 F HN 0.342 nan 8.300 nan 0.000 0.462 69 S N 1.218 117.023 115.700 0.174 0.000 2.616 69 S HA 0.921 5.391 4.470 -0.000 0.000 0.277 69 S C -0.541 174.157 174.600 0.164 0.000 1.234 69 S CA 0.010 58.260 58.200 0.083 0.000 1.028 69 S CB 1.344 64.582 63.200 0.064 0.000 0.988 69 S HN 1.596 nan 8.310 nan 0.000 0.522 70 A N 1.867 124.737 122.820 0.082 0.000 2.587 70 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 70 A C -1.088 176.531 177.584 0.058 0.000 1.087 70 A CA -1.086 51.014 52.037 0.105 0.000 0.692 70 A CB 1.014 20.081 19.000 0.112 0.000 1.291 70 A HN 0.777 nan 8.150 nan 0.000 0.407 71 N N 1.438 120.173 118.700 0.058 0.000 2.406 71 N HA 0.342 5.082 4.740 -0.000 0.000 0.251 71 N C 1.087 176.615 175.510 0.031 0.000 1.069 71 N CA 0.567 53.643 53.050 0.043 0.000 0.947 71 N CB 1.630 40.145 38.487 0.046 0.000 1.111 71 N HN 0.757 nan 8.380 nan 0.000 0.497 72 A N 1.667 124.501 122.820 0.023 0.000 2.070 72 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 72 A C 2.169 179.767 177.584 0.023 0.000 1.159 72 A CA 1.100 53.147 52.037 0.017 0.000 0.656 72 A CB -0.601 18.409 19.000 0.018 0.000 0.800 72 A HN 0.869 nan 8.150 nan 0.000 0.453 73 C N -2.541 116.777 119.300 0.030 0.000 2.472 73 C HA 0.334 4.794 4.460 -0.000 0.000 0.278 73 C C 1.798 176.805 174.990 0.028 0.000 1.447 73 C CA 0.630 59.668 59.018 0.034 0.000 1.773 73 C CB -1.369 26.395 27.740 0.040 0.000 1.793 73 C HN 0.454 nan 8.230 nan 0.000 0.544 74 L N 0.155 121.392 121.223 0.024 0.000 2.920 74 L HA 0.374 4.714 4.340 -0.000 0.000 0.257 74 L C 1.370 178.246 176.870 0.010 0.000 1.150 74 L CA 0.157 55.008 54.840 0.019 0.000 0.959 74 L CB -0.024 42.049 42.059 0.023 0.000 1.321 74 L HN 0.205 nan 8.230 nan 0.000 0.555 75 A N 1.886 124.708 122.820 0.004 0.000 2.376 75 A HA 0.471 4.791 4.320 -0.000 0.000 0.298 75 A C -2.379 175.181 177.584 -0.039 0.000 1.271 75 A CA -1.129 50.898 52.037 -0.016 0.000 0.926 75 A CB -0.502 18.483 19.000 -0.026 0.000 1.141 75 A HN -0.102 nan 8.150 nan 0.000 0.539 76 P HA 0.073 nan 4.420 nan 0.000 0.271 76 P C 1.250 178.479 177.300 -0.119 0.000 1.220 76 P CA -0.253 62.814 63.100 -0.054 0.000 0.768 76 P CB 0.452 32.129 31.700 -0.038 0.000 0.848 77 I N 0.143 120.619 120.570 -0.157 0.000 2.335 77 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 77 I C 1.179 177.137 176.117 -0.264 0.000 1.129 77 I CA 1.548 62.648 61.300 -0.333 0.000 1.402 77 I CB -1.053 36.721 38.000 -0.377 0.000 1.069 77 I HN 0.158 nan 8.210 nan 0.000 0.424 78 C N 2.034 121.256 119.300 -0.130 0.000 2.449 78 C HA -0.056 4.404 4.460 -0.000 0.000 0.283 78 C C 2.853 177.804 174.990 -0.065 0.000 1.453 78 C CA 1.472 60.444 59.018 -0.077 0.000 1.779 78 C CB -1.835 25.878 27.740 -0.046 0.000 1.779 78 C HN 0.733 nan 8.230 nan 0.000 0.546 79 T N -2.334 112.171 114.554 -0.082 0.000 3.100 79 T HA 0.157 4.507 4.350 -0.000 0.000 0.253 79 T C 1.053 175.722 174.700 -0.050 0.000 1.118 79 T CA 0.621 62.691 62.100 -0.051 0.000 1.058 79 T CB -0.277 68.568 68.868 -0.039 0.000 0.953 79 T HN 0.497 nan 8.240 nan 0.000 0.515 80 L N 0.578 121.725 121.223 -0.127 0.000 2.653 80 L HA 0.341 4.680 4.340 -0.000 0.000 0.231 80 L C 0.698 177.569 176.870 0.001 0.000 1.153 80 L CA -0.560 54.181 54.840 -0.164 0.000 0.933 80 L CB -0.698 41.046 42.059 -0.525 0.000 1.175 80 L HN 0.304 nan 8.230 nan 0.000 0.473 81 H N 0.685 119.745 119.070 -0.017 0.000 3.107 81 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 81 H C 0.274 175.703 175.328 0.169 0.000 0.981 81 H CA 0.506 56.587 56.048 0.055 0.000 1.443 81 H CB 0.013 29.730 29.762 -0.074 0.000 1.479 81 H HN 0.146 nan 8.280 nan 0.000 0.564 82 H N 0.871 119.828 119.070 -0.188 0.000 2.862 82 H HA -0.159 4.397 4.556 -0.000 0.000 0.290 82 H C -0.806 174.593 175.328 0.119 0.000 1.211 82 H CA 0.738 56.782 56.048 -0.006 0.000 1.140 82 H CB -2.099 27.664 29.762 0.003 0.000 1.341 82 H HN 0.256 nan 8.280 nan 0.000 0.392 83 V N -0.761 119.304 119.914 0.251 0.000 2.667 83 V HA 0.826 4.946 4.120 -0.000 0.000 0.308 83 V C 0.589 176.825 176.094 0.237 0.000 1.048 83 V CA -0.448 61.953 62.300 0.169 0.000 0.928 83 V CB 2.232 34.100 31.823 0.074 0.000 1.004 83 V HN 0.506 nan 8.190 nan 0.000 0.444 84 A N 3.480 126.392 122.820 0.154 0.000 2.288 84 A HA 0.783 5.103 4.320 -0.000 0.000 0.320 84 A C -0.660 176.993 177.584 0.114 0.000 1.217 84 A CA -0.463 51.684 52.037 0.184 0.000 0.840 84 A CB 1.045 20.099 19.000 0.089 0.000 1.179 84 A HN 0.643 nan 8.150 nan 0.000 0.504 85 V N 2.390 122.405 119.914 0.167 0.000 2.481 85 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 85 V C 0.273 176.411 176.094 0.074 0.000 1.042 85 V CA -0.191 62.165 62.300 0.094 0.000 0.928 85 V CB 1.628 33.538 31.823 0.144 0.000 0.986 85 V HN 0.913 nan 8.190 nan 0.000 0.462 86 T N 3.235 117.801 114.554 0.019 0.000 2.812 86 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 86 T C 0.159 174.828 174.700 -0.052 0.000 0.990 86 T CA -0.503 61.586 62.100 -0.019 0.000 0.960 86 T CB 1.568 70.416 68.868 -0.033 0.000 0.948 86 T HN 0.937 nan 8.240 nan 0.000 0.438 87 T N -0.968 113.549 114.554 -0.061 0.000 2.889 87 T HA 0.452 4.802 4.350 -0.000 0.000 0.278 87 T C 1.533 176.153 174.700 -0.132 0.000 0.995 87 T CA -0.597 61.461 62.100 -0.072 0.000 0.966 87 T CB 0.946 69.795 68.868 -0.032 0.000 1.237 87 T HN 0.196 nan 8.240 nan 0.000 0.591 88 V N 1.470 121.317 119.914 -0.112 0.000 2.469 88 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 88 V C 2.552 178.576 176.094 -0.117 0.000 1.064 88 V CA 2.520 64.743 62.300 -0.128 0.000 1.066 88 V CB -1.058 30.716 31.823 -0.082 0.000 0.667 88 V HN 0.932 nan 8.190 nan 0.000 0.461 89 E N 0.100 120.252 120.200 -0.081 0.000 2.358 89 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 89 E C 2.085 178.643 176.600 -0.069 0.000 1.010 89 E CA 1.115 57.479 56.400 -0.059 0.000 0.856 89 E CB -0.765 28.915 29.700 -0.033 0.000 0.795 89 E HN 0.611 nan 8.360 nan 0.000 0.504 90 G N 2.113 110.852 108.800 -0.100 0.000 2.744 90 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 90 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 90 G C 1.617 176.422 174.900 -0.159 0.000 1.143 90 G CA 0.685 45.722 45.100 -0.106 0.000 0.788 90 G HN 0.466 nan 8.290 nan 0.000 0.534 91 I N -4.046 116.387 120.570 -0.228 0.000 4.323 91 I HA 0.603 4.773 4.170 -0.000 0.000 0.328 91 I C 0.671 176.754 176.117 -0.056 0.000 1.310 91 I CA 0.143 61.275 61.300 -0.279 0.000 1.186 91 I CB 1.036 38.573 38.000 -0.772 0.000 1.130 91 I HN 0.055 nan 8.210 nan 0.000 0.411 92 G N 0.375 109.153 108.800 -0.037 0.000 2.340 92 G HA2 0.435 4.395 3.960 -0.000 0.000 0.298 92 G HA3 0.435 4.395 3.960 -0.000 0.000 0.298 92 G C -1.774 173.131 174.900 0.008 0.000 1.498 92 G CA 0.099 45.215 45.100 0.025 0.000 0.847 92 G HN 0.219 nan 8.290 nan 0.000 0.594 93 S N -1.689 114.021 115.700 0.018 0.000 2.550 93 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 93 S C 1.288 175.897 174.600 0.016 0.000 1.145 93 S CA 0.925 59.132 58.200 0.010 0.000 0.852 93 S CB 1.377 64.579 63.200 0.004 0.000 1.119 93 S HN 1.899 nan 8.310 nan 0.000 0.465 94 T N 1.095 115.656 114.554 0.013 0.000 3.035 94 T HA 0.083 4.433 4.350 -0.000 0.000 0.268 94 T C 1.221 175.927 174.700 0.010 0.000 1.109 94 T CA 0.804 62.912 62.100 0.013 0.000 1.119 94 T CB -0.330 68.545 68.868 0.012 0.000 0.900 94 T HN 0.626 nan 8.240 nan 0.000 0.503 95 K N 0.970 121.375 120.400 0.008 0.000 2.296 95 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 95 K C 2.301 178.905 176.600 0.008 0.000 1.048 95 K CA 1.455 57.746 56.287 0.007 0.000 0.966 95 K CB 0.069 32.572 32.500 0.005 0.000 0.754 95 K HN 0.681 nan 8.250 nan 0.000 0.466 96 T N -2.224 112.336 114.554 0.010 0.000 3.479 96 T HA 0.207 4.557 4.350 -0.000 0.000 0.197 96 T C 0.206 174.914 174.700 0.014 0.000 0.912 96 T CA -0.525 61.581 62.100 0.011 0.000 1.281 96 T CB 0.274 69.149 68.868 0.012 0.000 1.588 96 T HN -0.067 nan 8.240 nan 0.000 0.389 97 R N 0.061 120.572 120.500 0.019 0.000 2.535 97 R HA 0.533 4.873 4.340 -0.000 0.000 0.274 97 R C -1.511 174.810 176.300 0.036 0.000 1.090 97 R CA -0.701 55.413 56.100 0.023 0.000 0.930 97 R CB 1.651 31.963 30.300 0.020 0.000 1.223 97 R HN 0.412 nan 8.270 nan 0.000 0.441 98 L N 3.733 124.981 121.223 0.041 0.000 2.456 98 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 98 L C 0.928 177.854 176.870 0.094 0.000 1.189 98 L CA -0.076 54.804 54.840 0.068 0.000 0.846 98 L CB 0.322 42.420 42.059 0.065 0.000 1.111 98 L HN 0.517 nan 8.230 nan 0.000 0.475 99 H N 4.510 123.607 119.070 0.044 0.000 2.790 99 H HA 0.040 4.596 4.556 -0.000 0.000 0.358 99 H C -1.803 173.605 175.328 0.134 0.000 1.103 99 H CA -1.256 54.839 56.048 0.078 0.000 1.426 99 H CB 1.664 31.460 29.762 0.057 0.000 1.424 99 H HN 0.348 nan 8.280 nan 0.000 0.599 100 P HA -0.201 nan 4.420 nan 0.000 0.217 100 P C 1.726 179.310 177.300 0.474 0.000 1.151 100 P CA 1.037 64.215 63.100 0.130 0.000 0.849 100 P CB 0.252 32.023 31.700 0.118 0.000 0.787 101 V N -0.451 119.839 119.914 0.627 0.000 2.332 101 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 101 V C 2.456 178.846 176.094 0.495 0.000 1.055 101 V CA 1.940 64.556 62.300 0.527 0.000 1.038 101 V CB -1.274 30.685 31.823 0.226 0.000 0.651 101 V HN 0.211 nan 8.190 nan 0.000 0.450 102 Q N -0.441 119.570 119.800 0.351 0.000 2.046 102 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 102 Q C 2.397 178.505 176.000 0.180 0.000 0.975 102 Q CA 1.770 57.708 55.803 0.225 0.000 0.836 102 Q CB -0.233 28.597 28.738 0.153 0.000 0.896 102 Q HN 0.717 nan 8.270 nan 0.000 0.428 103 E N 1.112 121.416 120.200 0.173 0.000 2.051 103 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 103 E C 2.014 178.671 176.600 0.095 0.000 0.991 103 E CA 0.980 57.442 56.400 0.105 0.000 0.799 103 E CB 0.139 29.888 29.700 0.082 0.000 0.748 103 E HN 0.241 nan 8.360 nan 0.000 0.449 104 R N 0.209 120.819 120.500 0.183 0.000 2.073 104 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 104 R C 2.612 178.939 176.300 0.045 0.000 1.120 104 R CA 1.157 57.341 56.100 0.140 0.000 0.967 104 R CB -0.348 30.104 30.300 0.253 0.000 0.862 104 R HN 0.297 nan 8.270 nan 0.000 0.436 105 I N 0.683 121.306 120.570 0.088 0.000 2.286 105 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 105 I C 2.191 178.250 176.117 -0.096 0.000 1.115 105 I CA 1.248 62.472 61.300 -0.126 0.000 1.392 105 I CB -0.062 37.896 38.000 -0.069 0.000 1.065 105 I HN 0.178 nan 8.210 nan 0.000 0.418 106 A N 0.527 123.325 122.820 -0.036 0.000 1.872 106 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 106 A C 2.269 179.759 177.584 -0.156 0.000 1.187 106 A CA 1.510 53.508 52.037 -0.065 0.000 0.614 106 A CB -0.443 18.544 19.000 -0.022 0.000 0.826 106 A HN 0.368 nan 8.150 nan 0.000 0.442 107 K N 0.257 120.565 120.400 -0.152 0.000 2.288 107 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 107 K C 1.531 177.892 176.600 -0.398 0.000 1.048 107 K CA 1.163 57.305 56.287 -0.242 0.000 0.956 107 K CB -0.015 32.408 32.500 -0.129 0.000 0.746 107 K HN 0.374 nan 8.250 nan 0.000 0.461 108 S N 0.003 115.536 115.700 -0.278 0.000 2.593 108 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 108 S C -0.344 174.184 174.600 -0.120 0.000 0.966 108 S CA -0.095 57.988 58.200 -0.195 0.000 0.914 108 S CB -0.127 62.995 63.200 -0.130 0.000 0.776 108 S HN 0.312 nan 8.310 nan 0.000 0.523 109 H N -1.129 117.904 119.070 -0.062 0.000 2.941 109 H HA -0.136 4.420 4.556 -0.000 0.000 0.279 109 H C 1.110 176.387 175.328 -0.085 0.000 1.247 109 H CA 0.614 56.626 56.048 -0.060 0.000 1.129 109 H CB -1.726 28.008 29.762 -0.048 0.000 1.313 109 H HN 0.510 nan 8.280 nan 0.000 0.384 110 G N -0.122 108.639 108.800 -0.066 0.000 3.141 110 G HA2 0.185 4.145 3.960 -0.000 0.000 0.218 110 G HA3 0.185 4.145 3.960 -0.000 0.000 0.218 110 G C 0.431 175.274 174.900 -0.096 0.000 1.170 110 G CA 0.759 45.787 45.100 -0.121 0.000 0.769 110 G HN 0.318 nan 8.290 nan 0.000 0.546 111 S N -0.755 114.914 115.700 -0.051 0.000 2.707 111 S HA 0.479 4.949 4.470 -0.000 0.000 0.303 111 S C 0.380 174.975 174.600 -0.008 0.000 1.132 111 S CA -0.637 57.545 58.200 -0.030 0.000 1.046 111 S CB 1.664 64.853 63.200 -0.017 0.000 1.004 111 S HN 0.334 nan 8.310 nan 0.000 0.483 112 Q N 1.711 121.503 119.800 -0.013 0.000 2.453 112 Q HA 0.076 4.416 4.340 -0.000 0.000 0.192 112 Q C 2.328 178.334 176.000 0.009 0.000 0.965 112 Q CA 0.929 56.729 55.803 -0.005 0.000 0.836 112 Q CB -0.519 28.205 28.738 -0.024 0.000 1.069 112 Q HN 0.969 nan 8.270 nan 0.000 0.594 113 C N -0.323 118.985 119.300 0.012 0.000 2.435 113 C HA 0.238 4.698 4.460 -0.000 0.000 0.279 113 C C 1.783 176.820 174.990 0.077 0.000 1.321 113 C CA 0.590 59.630 59.018 0.037 0.000 1.752 113 C CB -1.157 26.600 27.740 0.029 0.000 1.959 113 C HN 0.894 nan 8.230 nan 0.000 0.500 114 G N -0.787 108.057 108.800 0.072 0.000 2.199 114 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 114 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 114 G C 0.472 175.439 174.900 0.111 0.000 0.982 114 G CA 0.499 45.643 45.100 0.073 0.000 0.632 114 G HN 0.543 nan 8.290 nan 0.000 0.529 115 F N 1.556 121.502 119.950 -0.007 0.000 2.186 115 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 115 F C 2.909 178.715 175.800 0.010 0.000 1.090 115 F CA 2.382 60.383 58.000 0.002 0.000 1.307 115 F CB -0.308 38.692 39.000 0.001 0.000 1.019 115 F HN 0.610 nan 8.300 nan 0.000 0.489 116 C N -1.850 117.509 119.300 0.099 0.000 2.539 116 C HA 0.071 4.531 4.460 -0.000 0.000 0.268 116 C C 2.448 177.441 174.990 0.004 0.000 1.395 116 C CA 0.654 59.695 59.018 0.039 0.000 1.757 116 C CB -1.630 26.147 27.740 0.062 0.000 1.851 116 C HN 0.382 nan 8.230 nan 0.000 0.545 117 T N 2.869 117.421 114.554 -0.004 0.000 2.708 117 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 117 T C -0.283 174.427 174.700 0.015 0.000 1.037 117 T CA 2.341 64.446 62.100 0.009 0.000 1.146 117 T CB -1.451 67.423 68.868 0.010 0.000 0.865 117 T HN 0.420 nan 8.240 nan 0.000 0.435 118 P HA -0.076 nan 4.420 nan 0.000 0.216 118 P C 1.808 179.107 177.300 -0.002 0.000 1.153 118 P CA 1.328 64.408 63.100 -0.032 0.000 0.858 118 P CB -0.542 31.106 31.700 -0.087 0.000 0.789 119 G N -0.422 108.376 108.800 -0.004 0.000 2.440 119 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 119 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 119 G C 1.546 176.517 174.900 0.118 0.000 1.154 119 G CA 0.616 45.742 45.100 0.043 0.000 0.767 119 G HN 0.237 nan 8.290 nan 0.000 0.552 120 I N 0.238 120.889 120.570 0.134 0.000 2.252 120 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 120 I C 2.782 179.082 176.117 0.305 0.000 1.102 120 I CA 0.343 61.779 61.300 0.226 0.000 1.385 120 I CB -0.220 37.826 38.000 0.076 0.000 1.064 120 I HN 0.021 nan 8.210 nan 0.000 0.414 121 V N 0.546 120.586 119.914 0.211 0.000 2.282 121 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 121 V C 2.542 178.692 176.094 0.093 0.000 1.057 121 V CA 1.705 64.108 62.300 0.170 0.000 1.032 121 V CB -0.476 31.410 31.823 0.106 0.000 0.645 121 V HN 0.374 nan 8.190 nan 0.000 0.447 122 M N -0.564 119.076 119.600 0.067 0.000 2.175 122 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 122 M C 2.412 178.762 176.300 0.083 0.000 1.063 122 M CA 1.487 56.815 55.300 0.047 0.000 1.119 122 M CB -1.557 31.048 32.600 0.009 0.000 1.377 122 M HN 0.332 nan 8.290 nan 0.000 0.415 123 S N 0.497 116.275 115.700 0.129 0.000 2.359 123 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 123 S C 1.877 176.452 174.600 -0.043 0.000 1.035 123 S CA 1.594 59.849 58.200 0.093 0.000 1.018 123 S CB -0.265 63.082 63.200 0.245 0.000 0.876 123 S HN 0.431 nan 8.310 nan 0.000 0.448 124 M N 0.361 119.982 119.600 0.035 0.000 2.123 124 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 124 M C 1.764 177.883 176.300 -0.301 0.000 1.069 124 M CA 1.435 56.584 55.300 -0.252 0.000 1.133 124 M CB -0.765 31.491 32.600 -0.573 0.000 1.356 124 M HN 0.368 nan 8.290 nan 0.000 0.415 125 Y N 0.466 120.578 120.300 -0.313 0.000 2.114 125 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 125 Y C 2.056 177.790 175.900 -0.276 0.000 1.165 125 Y CA 2.620 60.516 58.100 -0.341 0.000 1.148 125 Y CB -0.903 37.348 38.460 -0.348 0.000 0.972 125 Y HN 0.309 nan 8.280 nan 0.000 0.504 126 T N 1.210 115.672 114.554 -0.155 0.000 2.652 126 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 126 T C 1.799 176.356 174.700 -0.238 0.000 1.039 126 T CA 1.554 63.544 62.100 -0.183 0.000 1.153 126 T CB -0.821 68.017 68.868 -0.050 0.000 0.863 126 T HN 0.344 nan 8.240 nan 0.000 0.428 127 L N 1.104 122.186 121.223 -0.235 0.000 2.021 127 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 127 L C 2.171 178.885 176.870 -0.259 0.000 1.074 127 L CA 1.728 56.427 54.840 -0.235 0.000 0.760 127 L CB -0.783 41.107 42.059 -0.282 0.000 0.889 127 L HN 0.279 nan 8.230 nan 0.000 0.433 128 L N -1.203 119.808 121.223 -0.354 0.000 2.201 128 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 128 L C 2.645 179.306 176.870 -0.348 0.000 1.105 128 L CA 0.899 55.527 54.840 -0.353 0.000 0.775 128 L CB -0.435 41.361 42.059 -0.438 0.000 0.913 128 L HN 0.243 nan 8.230 nan 0.000 0.440 129 R N 0.266 120.485 120.500 -0.467 0.000 2.148 129 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 129 R C 1.928 178.096 176.300 -0.220 0.000 1.088 129 R CA 1.009 56.833 56.100 -0.459 0.000 0.985 129 R CB -0.130 29.748 30.300 -0.702 0.000 0.880 129 R HN 0.372 nan 8.270 nan 0.000 0.451 130 N N -0.849 117.764 118.700 -0.145 0.000 2.402 130 N HA -0.050 4.690 4.740 -0.000 0.000 0.174 130 N C -0.276 175.197 175.510 -0.061 0.000 1.027 130 N CA 0.465 53.486 53.050 -0.048 0.000 0.891 130 N CB 0.445 38.916 38.487 -0.026 0.000 1.016 130 N HN 0.036 nan 8.380 nan 0.000 0.439 131 Q N 0.230 119.972 119.800 -0.097 0.000 2.786 131 Q HA 0.326 4.666 4.340 -0.000 0.000 0.240 131 Q C -2.461 173.488 176.000 -0.085 0.000 0.928 131 Q CA -1.580 54.179 55.803 -0.074 0.000 0.721 131 Q CB 1.868 30.567 28.738 -0.064 0.000 1.318 131 Q HN -0.108 nan 8.270 nan 0.000 0.474 132 P HA -0.079 nan 4.420 nan 0.000 0.221 132 P C -0.411 176.887 177.300 -0.004 0.000 1.145 132 P CA 1.053 64.122 63.100 -0.051 0.000 0.795 132 P CB 0.451 32.133 31.700 -0.030 0.000 0.775 133 E N -0.314 119.887 120.200 0.001 0.000 3.037 133 E HA 0.238 4.588 4.350 -0.000 0.000 0.220 133 E C -2.480 174.131 176.600 0.018 0.000 1.142 133 E CA -1.693 54.725 56.400 0.029 0.000 0.888 133 E CB 1.369 31.085 29.700 0.027 0.000 1.329 133 E HN 0.277 nan 8.360 nan 0.000 0.409 134 P HA 0.151 nan 4.420 nan 0.000 0.279 134 P C 0.144 177.462 177.300 0.031 0.000 1.276 134 P CA -0.262 62.840 63.100 0.004 0.000 0.801 134 P CB 0.825 32.508 31.700 -0.027 0.000 1.127 135 T N -3.175 111.392 114.554 0.021 0.000 2.902 135 T HA 0.230 4.580 4.350 -0.000 0.000 0.280 135 T C 1.491 176.221 174.700 0.049 0.000 0.992 135 T CA -0.710 61.411 62.100 0.034 0.000 1.015 135 T CB 0.044 68.925 68.868 0.022 0.000 1.044 135 T HN 0.074 nan 8.240 nan 0.000 0.520 136 V N 1.182 121.133 119.914 0.062 0.000 2.324 136 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 136 V C 2.698 178.833 176.094 0.068 0.000 1.060 136 V CA 2.099 64.447 62.300 0.080 0.000 1.042 136 V CB -1.190 30.678 31.823 0.074 0.000 0.650 136 V HN 0.860 nan 8.190 nan 0.000 0.450 137 E N 0.293 120.519 120.200 0.042 0.000 2.051 137 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 137 E C 2.236 178.842 176.600 0.011 0.000 0.991 137 E CA 1.509 57.926 56.400 0.028 0.000 0.799 137 E CB -0.320 29.390 29.700 0.016 0.000 0.748 137 E HN 0.679 nan 8.360 nan 0.000 0.449 138 E N 0.069 120.267 120.200 -0.004 0.000 2.110 138 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 138 E C 2.111 178.666 176.600 -0.075 0.000 0.988 138 E CA 0.912 57.287 56.400 -0.041 0.000 0.804 138 E CB -0.186 29.488 29.700 -0.044 0.000 0.745 138 E HN 0.258 nan 8.360 nan 0.000 0.458 139 I N 1.065 121.621 120.570 -0.023 0.000 2.163 139 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 139 I C 2.598 178.720 176.117 0.007 0.000 1.085 139 I CA 1.335 62.631 61.300 -0.007 0.000 1.347 139 I CB -0.200 37.899 38.000 0.164 0.000 1.044 139 I HN 0.115 nan 8.210 nan 0.000 0.408 140 E N 0.527 120.794 120.200 0.111 0.000 2.150 140 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 140 E C 1.535 178.181 176.600 0.076 0.000 0.985 140 E CA 1.270 57.781 56.400 0.186 0.000 0.814 140 E CB 0.074 29.857 29.700 0.138 0.000 0.752 140 E HN 0.369 nan 8.360 nan 0.000 0.466 141 D N -0.507 119.875 120.400 -0.030 0.000 2.224 141 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 141 D C 1.633 177.852 176.300 -0.136 0.000 0.965 141 D CA 0.961 54.927 54.000 -0.056 0.000 0.852 141 D CB 0.031 40.798 40.800 -0.055 0.000 0.947 141 D HN 0.244 nan 8.370 nan 0.000 0.494 142 A N -0.758 121.866 122.820 -0.326 0.000 2.125 142 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 142 A C 1.274 178.558 177.584 -0.500 0.000 1.156 142 A CA 0.752 52.475 52.037 -0.522 0.000 0.671 142 A CB -0.635 17.840 19.000 -0.875 0.000 0.794 142 A HN 0.345 nan 8.150 nan 0.000 0.459 143 F N -1.312 118.661 119.950 0.039 0.000 2.654 143 F HA 0.174 4.701 4.527 -0.000 0.000 0.303 143 F C 1.920 177.733 175.800 0.022 0.000 1.099 143 F CA -0.268 57.764 58.000 0.053 0.000 1.270 143 F CB 0.182 39.237 39.000 0.090 0.000 1.024 143 F HN 0.159 nan 8.300 nan 0.000 0.548 144 Q N 0.545 120.415 119.800 0.117 0.000 2.297 144 Q HA -0.115 4.225 4.340 -0.000 0.000 0.208 144 Q C 2.123 178.170 176.000 0.078 0.000 0.981 144 Q CA 1.303 57.146 55.803 0.067 0.000 0.876 144 Q CB -0.154 28.600 28.738 0.027 0.000 0.921 144 Q HN 0.540 nan 8.270 nan 0.000 0.446 145 G N -0.369 108.494 108.800 0.106 0.000 3.337 145 G HA2 0.066 4.026 3.960 -0.000 0.000 0.246 145 G HA3 0.066 4.026 3.960 -0.000 0.000 0.246 145 G C -0.026 174.955 174.900 0.136 0.000 1.131 145 G CA -0.325 44.836 45.100 0.102 0.000 0.773 145 G HN 0.089 nan 8.290 nan 0.000 0.544 146 N N 0.766 119.578 118.700 0.187 0.000 2.407 146 N HA 0.434 5.174 4.740 -0.000 0.000 0.277 146 N C -1.103 174.541 175.510 0.222 0.000 0.995 146 N CA -0.278 52.894 53.050 0.203 0.000 0.903 146 N CB 2.483 41.125 38.487 0.258 0.000 1.218 146 N HN -0.013 nan 8.380 nan 0.000 0.487 147 L N 1.230 122.576 121.223 0.205 0.000 2.325 147 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 147 L C -0.077 176.911 176.870 0.197 0.000 1.023 147 L CA -0.806 54.190 54.840 0.259 0.000 0.811 147 L CB 1.856 44.024 42.059 0.182 0.000 1.249 147 L HN 0.481 nan 8.230 nan 0.000 0.431 148 C N 2.775 122.155 119.300 0.133 0.000 2.431 148 C HA 0.485 4.945 4.460 -0.000 0.000 0.321 148 C C 1.017 175.864 174.990 -0.239 0.000 1.202 148 C CA -0.610 58.323 59.018 -0.141 0.000 1.398 148 C CB 1.541 29.066 27.740 -0.358 0.000 2.047 148 C HN 0.974 nan 8.230 nan 0.000 0.465 149 R N 2.569 123.001 120.500 -0.114 0.000 2.254 149 R HA 0.214 4.553 4.340 -0.000 0.000 0.195 149 R C 1.474 177.702 176.300 -0.120 0.000 0.957 149 R CA 1.600 57.646 56.100 -0.089 0.000 1.024 149 R CB -0.707 29.576 30.300 -0.029 0.000 0.952 149 R HN 0.886 nan 8.270 nan 0.000 0.484 150 C N -1.543 117.673 119.300 -0.141 0.000 2.524 150 C HA 0.154 4.614 4.460 -0.000 0.000 0.284 150 C C 2.270 177.175 174.990 -0.141 0.000 1.346 150 C CA 0.850 59.800 59.018 -0.113 0.000 1.739 150 C CB -0.245 27.450 27.740 -0.075 0.000 2.119 150 C HN 0.635 nan 8.230 nan 0.000 0.501 151 T N -2.427 111.996 114.554 -0.219 0.000 3.037 151 T HA 0.327 4.677 4.350 -0.000 0.000 0.252 151 T C 1.653 176.248 174.700 -0.174 0.000 1.073 151 T CA 1.264 63.255 62.100 -0.181 0.000 1.091 151 T CB -0.182 68.573 68.868 -0.189 0.000 0.935 151 T HN 0.924 nan 8.240 nan 0.000 0.488 152 G N 0.825 109.464 108.800 -0.268 0.000 2.155 152 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 152 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 152 G C 0.592 175.515 174.900 0.039 0.000 0.983 152 G CA 0.560 45.596 45.100 -0.106 0.000 0.676 152 G HN 0.662 nan 8.290 nan 0.000 0.528 153 Y N -2.871 117.412 120.300 -0.029 0.000 3.049 153 Y HA -0.399 4.151 4.550 -0.000 0.000 0.478 153 Y C 2.356 178.228 175.900 -0.046 0.000 1.177 153 Y CA 2.447 60.519 58.100 -0.046 0.000 2.663 153 Y CB -1.523 36.925 38.460 -0.020 0.000 0.854 153 Y HN 0.463 nan 8.280 nan 0.000 0.525 154 R N 1.290 121.861 120.500 0.119 0.000 2.162 154 R HA -0.204 4.136 4.340 -0.000 0.000 0.245 154 R C -0.933 175.381 176.300 0.023 0.000 1.129 154 R CA 2.898 59.037 56.100 0.065 0.000 0.940 154 R CB -1.659 28.669 30.300 0.047 0.000 0.875 154 R HN 0.415 nan 8.270 nan 0.000 0.437 155 P HA -0.109 nan 4.420 nan 0.000 0.218 155 P C 1.746 178.982 177.300 -0.107 0.000 1.149 155 P CA 1.299 64.381 63.100 -0.031 0.000 0.817 155 P CB -0.210 31.481 31.700 -0.014 0.000 0.785 156 I N -0.577 119.904 120.570 -0.148 0.000 2.163 156 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 156 I C 2.688 178.641 176.117 -0.273 0.000 1.081 156 I CA 1.255 62.358 61.300 -0.330 0.000 1.353 156 I CB -0.755 37.069 38.000 -0.294 0.000 1.054 156 I HN -0.149 nan 8.210 nan 0.000 0.407 157 L N 0.144 121.345 121.223 -0.037 0.000 2.046 157 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 157 L C 2.724 179.656 176.870 0.104 0.000 1.077 157 L CA 1.442 56.353 54.840 0.119 0.000 0.747 157 L CB -0.639 41.504 42.059 0.140 0.000 0.896 157 L HN 0.358 nan 8.230 nan 0.000 0.432 158 Q N 0.060 119.883 119.800 0.037 0.000 2.084 158 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 158 Q C 2.167 178.183 176.000 0.027 0.000 0.978 158 Q CA 1.774 57.599 55.803 0.037 0.000 0.844 158 Q CB -0.217 28.533 28.738 0.020 0.000 0.898 158 Q HN 0.529 nan 8.270 nan 0.000 0.426 159 G N -0.436 108.335 108.800 -0.048 0.000 2.408 159 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 159 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 159 G C 0.891 175.869 174.900 0.130 0.000 1.150 159 G CA 0.387 45.451 45.100 -0.059 0.000 0.776 159 G HN 0.319 nan 8.290 nan 0.000 0.542 160 F N 0.516 120.582 119.950 0.193 0.000 2.615 160 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 160 F C 2.431 178.414 175.800 0.305 0.000 1.124 160 F CA -0.319 57.900 58.000 0.365 0.000 1.451 160 F CB -0.314 38.928 39.000 0.403 0.000 1.103 160 F HN 0.065 nan 8.300 nan 0.000 0.569 161 R N -0.111 120.592 120.500 0.338 0.000 2.159 161 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 161 R C 2.198 178.585 176.300 0.145 0.000 1.131 161 R CA 1.660 57.889 56.100 0.214 0.000 0.982 161 R CB -0.541 29.839 30.300 0.134 0.000 0.868 161 R HN 0.181 nan 8.270 nan 0.000 0.453 162 T N -0.473 114.125 114.554 0.072 0.000 2.929 162 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 162 T C 1.160 175.772 174.700 -0.147 0.000 1.085 162 T CA 1.095 63.145 62.100 -0.084 0.000 1.125 162 T CB -0.211 68.538 68.868 -0.198 0.000 0.874 162 T HN 0.295 nan 8.240 nan 0.000 0.494 163 F N 1.322 121.338 119.950 0.110 0.000 2.710 163 F HA 0.431 4.958 4.527 -0.000 0.000 0.298 163 F C 1.419 177.245 175.800 0.044 0.000 1.137 163 F CA -0.273 57.768 58.000 0.069 0.000 1.444 163 F CB -0.076 38.959 39.000 0.059 0.000 1.111 163 F HN 0.151 nan 8.300 nan 0.000 0.580 164 A N 0.317 123.251 122.820 0.191 0.000 2.286 164 A HA 0.644 4.964 4.320 -0.000 0.000 0.286 164 A C -0.067 177.562 177.584 0.076 0.000 1.097 164 A CA -0.495 51.615 52.037 0.121 0.000 0.821 164 A CB 0.686 19.752 19.000 0.110 0.000 1.076 164 A HN 0.139 nan 8.150 nan 0.000 0.490 165 K N 0.000 120.434 120.400 0.057 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.317 56.287 0.050 0.000 0.838 165 K CB 0.000 32.523 32.500 0.038 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543