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_A 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 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 1.236 124.053 122.820 -0.004 0.000 2.327 3 A HA 0.618 4.940 4.320 0.003 0.000 0.283 3 A C 0.071 177.649 177.584 -0.011 0.000 1.127 3 A CA -0.353 51.679 52.037 -0.008 0.000 0.810 3 A CB 0.353 19.354 19.000 0.001 0.000 1.066 3 A HN 0.522 nan 8.150 nan 0.000 0.492 4 D N 1.515 121.898 120.400 -0.029 0.000 2.362 4 D HA 0.139 4.780 4.640 0.003 0.000 0.242 4 D C -0.020 176.266 176.300 -0.023 0.000 1.132 4 D CA 0.360 54.336 54.000 -0.040 0.000 0.907 4 D CB 0.810 41.555 40.800 -0.092 0.000 1.195 4 D HN 0.583 nan 8.370 nan 0.000 0.429 5 E N 0.523 120.723 120.200 0.001 0.000 2.373 5 E HA 0.180 4.531 4.350 0.003 0.000 0.267 5 E C -0.348 176.293 176.600 0.068 0.000 1.032 5 E CA -0.504 55.922 56.400 0.043 0.000 0.889 5 E CB 1.047 30.785 29.700 0.064 0.000 0.984 5 E HN 0.143 nan 8.360 nan 0.000 0.425 6 L N 3.798 125.094 121.223 0.122 0.000 2.275 6 L HA 0.288 4.629 4.340 0.003 0.000 0.288 6 L C -1.210 175.862 176.870 0.336 0.000 1.046 6 L CA -0.498 54.496 54.840 0.256 0.000 0.805 6 L CB 1.357 43.532 42.059 0.193 0.000 1.193 6 L HN 0.236 nan 8.230 nan 0.000 0.426 7 V N 7.182 127.399 119.914 0.504 0.000 2.407 7 V HA 0.563 4.684 4.120 0.003 0.000 0.291 7 V C -0.298 175.945 176.094 0.249 0.000 1.018 7 V CA -0.366 62.062 62.300 0.214 0.000 0.842 7 V CB 0.677 32.613 31.823 0.187 0.000 0.996 7 V HN 0.737 nan 8.190 nan 0.000 0.426 8 F N 2.596 122.502 119.950 -0.074 0.000 2.726 8 F HA 0.886 5.415 4.527 0.003 0.000 0.324 8 F C -1.583 174.122 175.800 -0.160 0.000 1.140 8 F CA -1.453 56.541 58.000 -0.009 0.000 0.964 8 F CB 1.540 40.542 39.000 0.004 0.000 1.399 8 F HN 0.217 nan 8.300 nan 0.000 0.491 9 F N 1.006 121.009 119.950 0.089 0.000 2.508 9 F HA 0.720 5.249 4.527 0.002 0.000 0.325 9 F C -0.611 175.226 175.800 0.063 0.000 1.090 9 F CA -1.140 56.848 58.000 -0.021 0.000 0.945 9 F CB 2.277 41.275 39.000 -0.003 0.000 1.156 9 F HN 0.325 nan 8.300 nan 0.000 0.463 10 V N 3.371 123.356 119.914 0.119 0.000 2.443 10 V HA 0.288 4.410 4.120 0.003 0.000 0.293 10 V C -0.527 175.627 176.094 0.100 0.000 1.021 10 V CA -1.301 61.078 62.300 0.131 0.000 0.848 10 V CB 1.391 33.277 31.823 0.105 0.000 0.998 10 V HN 0.826 nan 8.190 nan 0.000 0.424 11 N N 4.024 122.779 118.700 0.091 0.000 2.727 11 N HA -0.220 4.522 4.740 0.003 0.000 0.249 11 N C 1.184 176.741 175.510 0.078 0.000 1.048 11 N CA 1.674 54.757 53.050 0.055 0.000 0.714 11 N CB -1.086 37.415 38.487 0.022 0.000 0.959 11 N HN 1.574 nan 8.380 nan 0.000 0.544 12 G N -1.355 107.527 108.800 0.137 0.000 2.199 12 G HA2 -0.360 3.602 3.960 0.003 0.000 0.254 12 G HA3 -0.360 3.602 3.960 0.003 0.000 0.254 12 G C 0.024 175.090 174.900 0.277 0.000 0.982 12 G CA 0.740 45.935 45.100 0.158 0.000 0.632 12 G HN 0.642 nan 8.290 nan 0.000 0.529 13 K N 0.818 121.345 120.400 0.212 0.000 2.182 13 K HA 0.521 4.843 4.320 0.003 0.000 0.262 13 K C 0.285 176.780 176.600 -0.174 0.000 0.957 13 K CA -0.818 55.515 56.287 0.077 0.000 0.842 13 K CB 0.769 33.267 32.500 -0.004 0.000 1.099 13 K HN 0.101 nan 8.250 nan 0.000 0.438 14 K N 3.163 123.293 120.400 -0.449 0.000 2.368 14 K HA 0.138 4.460 4.320 0.003 0.000 0.282 14 K C -1.106 175.115 176.600 -0.631 0.000 1.035 14 K CA -0.354 55.306 56.287 -1.045 0.000 0.973 14 K CB 0.774 32.783 32.500 -0.817 0.000 0.957 14 K HN 0.298 nan 8.250 nan 0.000 0.474 15 V N 5.115 124.576 119.914 -0.755 0.000 2.409 15 V HA 0.243 4.364 4.120 0.003 0.000 0.291 15 V C -0.550 175.250 176.094 -0.491 0.000 1.020 15 V CA -0.936 60.998 62.300 -0.609 0.000 0.848 15 V CB 1.708 32.953 31.823 -0.964 0.000 0.990 15 V HN 0.487 nan 8.190 nan 0.000 0.430 16 V N 3.958 123.721 119.914 -0.251 0.000 2.313 16 V HA 0.414 4.536 4.120 0.003 0.000 0.278 16 V C -0.146 175.933 176.094 -0.025 0.000 1.017 16 V CA -0.568 61.665 62.300 -0.113 0.000 0.823 16 V CB 1.433 33.213 31.823 -0.071 0.000 1.010 16 V HN 0.923 nan 8.190 nan 0.000 0.443 17 E N 4.071 124.293 120.200 0.036 0.000 2.081 17 E HA 0.352 4.704 4.350 0.003 0.000 0.276 17 E C 0.594 177.250 176.600 0.093 0.000 0.950 17 E CA -0.191 56.276 56.400 0.112 0.000 0.776 17 E CB 1.208 31.020 29.700 0.187 0.000 1.094 17 E HN 0.534 nan 8.360 nan 0.000 0.402 18 K N 3.095 123.539 120.400 0.073 0.000 2.400 18 K HA 0.189 4.511 4.320 0.003 0.000 0.194 18 K C 0.025 176.656 176.600 0.051 0.000 1.033 18 K CA 0.226 56.544 56.287 0.052 0.000 1.021 18 K CB 0.416 32.938 32.500 0.036 0.000 0.808 18 K HN 0.342 nan 8.250 nan 0.000 0.505 19 N N 1.123 119.865 118.700 0.069 0.000 2.642 19 N HA 0.137 4.879 4.740 0.003 0.000 0.308 19 N C -1.185 174.374 175.510 0.081 0.000 1.914 19 N CA -0.085 53.002 53.050 0.062 0.000 0.893 19 N CB 1.485 40.003 38.487 0.051 0.000 1.322 19 N HN 0.028 nan 8.380 nan 0.000 0.490 20 A N 0.865 123.736 122.820 0.085 0.000 2.561 20 A HA -0.034 4.288 4.320 0.003 0.000 0.251 20 A C 0.349 177.970 177.584 0.061 0.000 1.062 20 A CA 0.442 52.532 52.037 0.087 0.000 0.761 20 A CB 0.181 19.217 19.000 0.061 0.000 0.986 20 A HN 0.246 nan 8.150 nan 0.000 0.510 21 D N 3.586 124.030 120.400 0.073 0.000 2.295 21 D HA 0.279 4.921 4.640 0.003 0.000 0.248 21 D C -1.593 174.729 176.300 0.037 0.000 1.154 21 D CA -1.765 52.265 54.000 0.051 0.000 0.857 21 D CB 1.405 42.238 40.800 0.056 0.000 1.117 21 D HN 0.179 nan 8.370 nan 0.000 0.468 22 P HA -0.123 nan 4.420 nan 0.000 0.218 22 P C 0.601 177.908 177.300 0.012 0.000 1.146 22 P CA 1.070 64.175 63.100 0.008 0.000 0.813 22 P CB 0.315 32.017 31.700 0.004 0.000 0.778 23 E N -1.507 118.706 120.200 0.021 0.000 2.427 23 E HA -0.011 4.340 4.350 0.003 0.000 0.196 23 E C 0.131 176.751 176.600 0.033 0.000 1.028 23 E CA 0.457 56.872 56.400 0.024 0.000 0.864 23 E CB -0.405 29.310 29.700 0.024 0.000 0.813 23 E HN 0.238 nan 8.360 nan 0.000 0.514 24 T N 2.450 117.033 114.554 0.047 0.000 2.799 24 T HA 0.074 4.425 4.350 0.003 0.000 0.296 24 T C 0.354 175.087 174.700 0.056 0.000 0.947 24 T CA -0.125 62.020 62.100 0.075 0.000 1.141 24 T CB 0.829 69.779 68.868 0.137 0.000 0.891 24 T HN 0.149 nan 8.240 nan 0.000 0.533 25 T N 1.727 116.318 114.554 0.062 0.000 2.904 25 T HA 0.293 4.644 4.350 0.003 0.000 0.290 25 T C 1.394 176.132 174.700 0.063 0.000 1.018 25 T CA -1.018 61.107 62.100 0.042 0.000 1.075 25 T CB 0.803 69.695 68.868 0.041 0.000 0.986 25 T HN 0.274 nan 8.240 nan 0.000 0.523 26 L N 2.051 123.283 121.223 0.015 0.000 2.042 26 L HA 0.026 4.367 4.340 0.003 0.000 0.210 26 L C 2.185 179.117 176.870 0.102 0.000 1.076 26 L CA 1.642 56.498 54.840 0.027 0.000 0.749 26 L CB -1.314 40.720 42.059 -0.041 0.000 0.893 26 L HN 0.793 nan 8.230 nan 0.000 0.432 27 L N -0.033 121.232 121.223 0.069 0.000 2.042 27 L HA -0.155 4.186 4.340 0.003 0.000 0.210 27 L C 2.512 179.433 176.870 0.085 0.000 1.076 27 L CA 2.189 57.070 54.840 0.069 0.000 0.749 27 L CB -1.090 40.999 42.059 0.049 0.000 0.893 27 L HN 0.315 nan 8.230 nan 0.000 0.432 28 A N -1.602 121.273 122.820 0.092 0.000 1.902 28 A HA -0.285 4.037 4.320 0.003 0.000 0.217 28 A C 2.297 179.940 177.584 0.099 0.000 1.181 28 A CA 1.845 53.932 52.037 0.082 0.000 0.623 28 A CB -1.228 17.819 19.000 0.077 0.000 0.818 28 A HN 0.606 nan 8.150 nan 0.000 0.443 29 Y N 0.365 120.694 120.300 0.048 0.000 2.128 29 Y HA -0.202 4.350 4.550 0.002 0.000 0.284 29 Y C 2.127 178.074 175.900 0.077 0.000 1.154 29 Y CA 2.035 60.182 58.100 0.078 0.000 1.149 29 Y CB -0.233 38.302 38.460 0.125 0.000 0.976 29 Y HN 0.237 nan 8.280 nan 0.000 0.505 30 L N -0.491 120.886 121.223 0.258 0.000 1.994 30 L HA -0.263 4.079 4.340 0.003 0.000 0.208 30 L C 2.585 179.487 176.870 0.053 0.000 1.071 30 L CA 1.706 56.643 54.840 0.161 0.000 0.745 30 L CB -0.533 41.603 42.059 0.129 0.000 0.892 30 L HN 0.144 nan 8.230 nan 0.000 0.431 31 R N -0.360 120.162 120.500 0.038 0.000 2.066 31 R HA -0.069 4.273 4.340 0.003 0.000 0.232 31 R C 2.232 178.521 176.300 -0.018 0.000 1.131 31 R CA 1.200 57.306 56.100 0.010 0.000 0.955 31 R CB -0.130 30.182 30.300 0.020 0.000 0.851 31 R HN 0.338 nan 8.270 nan 0.000 0.432 32 R N -0.503 119.973 120.500 -0.040 0.000 2.335 32 R HA 0.080 4.421 4.340 0.003 0.000 0.210 32 R C 1.708 177.931 176.300 -0.130 0.000 0.892 32 R CA 0.302 56.364 56.100 -0.062 0.000 1.048 32 R CB 0.410 30.688 30.300 -0.036 0.000 1.067 32 R HN -0.049 nan 8.270 nan 0.000 0.524 33 K N 0.714 120.971 120.400 -0.238 0.000 2.240 33 K HA 0.169 4.490 4.320 0.003 0.000 0.202 33 K C 1.492 177.939 176.600 -0.255 0.000 1.053 33 K CA 0.574 56.643 56.287 -0.363 0.000 0.973 33 K CB 0.332 32.326 32.500 -0.844 0.000 0.924 33 K HN -0.040 nan 8.250 nan 0.000 0.477 34 L N -0.105 121.002 121.223 -0.194 0.000 2.509 34 L HA 0.275 4.617 4.340 0.003 0.000 0.222 34 L C 0.860 177.707 176.870 -0.039 0.000 1.123 34 L CA 0.460 55.257 54.840 -0.071 0.000 0.856 34 L CB 0.007 42.086 42.059 0.032 0.000 0.985 34 L HN 0.583 nan 8.230 nan 0.000 0.456 35 G N 1.244 110.019 108.800 -0.041 0.000 2.198 35 G HA2 -0.291 3.670 3.960 0.003 0.000 0.260 35 G HA3 -0.291 3.670 3.960 0.003 0.000 0.260 35 G C 0.082 174.976 174.900 -0.010 0.000 1.025 35 G CA -0.073 45.012 45.100 -0.025 0.000 0.769 35 G HN 0.264 nan 8.290 nan 0.000 0.507 36 L N -0.266 120.957 121.223 0.000 0.000 2.288 36 L HA 0.495 4.837 4.340 0.003 0.000 0.283 36 L C 1.408 178.276 176.870 -0.002 0.000 1.072 36 L CA -0.660 54.182 54.840 0.002 0.000 0.862 36 L CB 1.051 43.119 42.059 0.016 0.000 1.245 36 L HN 0.126 nan 8.230 nan 0.000 0.432 37 R N 1.360 121.853 120.500 -0.010 0.000 2.393 37 R HA 0.137 4.479 4.340 0.003 0.000 0.244 37 R C 1.920 178.194 176.300 -0.043 0.000 0.920 37 R CA 0.213 56.303 56.100 -0.016 0.000 1.076 37 R CB 0.521 30.819 30.300 -0.003 0.000 1.119 37 R HN 0.779 nan 8.270 nan 0.000 0.524 38 G N 0.601 109.372 108.800 -0.047 0.000 2.442 38 G HA2 -0.196 3.765 3.960 0.003 0.000 0.219 38 G HA3 -0.196 3.765 3.960 0.003 0.000 0.219 38 G C 0.551 175.384 174.900 -0.111 0.000 1.141 38 G CA 0.657 45.712 45.100 -0.075 0.000 0.763 38 G HN 0.204 nan 8.290 nan 0.000 0.554 39 T N 2.330 116.836 114.554 -0.081 0.000 2.814 39 T HA 0.418 4.770 4.350 0.003 0.000 0.297 39 T C -0.010 174.622 174.700 -0.114 0.000 0.956 39 T CA -0.102 61.948 62.100 -0.084 0.000 1.123 39 T CB 1.360 70.209 68.868 -0.032 0.000 0.902 39 T HN 0.008 nan 8.240 nan 0.000 0.528 40 K N 2.069 122.362 120.400 -0.179 0.000 2.221 40 K HA 0.510 4.832 4.320 0.003 0.000 0.243 40 K C -0.588 175.986 176.600 -0.044 0.000 0.968 40 K CA -1.148 55.002 56.287 -0.227 0.000 0.846 40 K CB 1.939 34.007 32.500 -0.720 0.000 1.141 40 K HN 0.385 nan 8.250 nan 0.000 0.434 41 L N 0.767 122.037 121.223 0.078 0.000 2.264 41 L HA 0.419 4.761 4.340 0.003 0.000 0.289 41 L C 0.773 177.792 176.870 0.249 0.000 1.044 41 L CA 0.580 55.501 54.840 0.135 0.000 0.807 41 L CB 1.063 43.196 42.059 0.124 0.000 1.192 41 L HN 0.840 nan 8.230 nan 0.000 0.425 42 G N 2.215 111.127 108.800 0.188 0.000 2.759 42 G HA2 0.105 4.067 3.960 0.003 0.000 0.208 42 G HA3 0.105 4.067 3.960 0.003 0.000 0.208 42 G C 0.729 175.701 174.900 0.121 0.000 1.076 42 G CA 0.697 45.919 45.100 0.204 0.000 0.789 42 G HN 0.900 nan 8.290 nan 0.000 0.546 43 C N -3.906 115.450 119.300 0.094 0.000 5.133 43 C HA 0.511 4.973 4.460 0.003 0.000 0.475 43 C C 1.979 177.003 174.990 0.056 0.000 1.286 43 C CA 0.599 59.658 59.018 0.068 0.000 2.394 43 C CB 0.095 27.873 27.740 0.065 0.000 3.130 43 C HN 1.519 nan 8.230 nan 0.000 0.490 44 G N 2.727 111.562 108.800 0.058 0.000 2.166 44 G HA2 -0.285 3.677 3.960 0.003 0.000 0.260 44 G HA3 -0.285 3.677 3.960 0.003 0.000 0.260 44 G C 0.216 175.141 174.900 0.041 0.000 0.986 44 G CA 1.332 46.461 45.100 0.048 0.000 0.683 44 G HN 1.225 nan 8.290 nan 0.000 0.527 45 E N -2.045 118.181 120.200 0.043 0.000 2.810 45 E HA 0.454 4.806 4.350 0.003 0.000 0.214 45 E C 1.405 178.029 176.600 0.039 0.000 0.980 45 E CA 0.233 56.655 56.400 0.037 0.000 1.159 45 E CB 0.332 30.052 29.700 0.034 0.000 1.047 45 E HN 1.484 nan 8.360 nan 0.000 0.484 46 G N 0.569 109.396 108.800 0.045 0.000 2.176 46 G HA2 -0.323 3.638 3.960 0.003 0.000 0.253 46 G HA3 -0.323 3.638 3.960 0.003 0.000 0.253 46 G C 0.966 175.898 174.900 0.052 0.000 0.979 46 G CA 0.030 45.158 45.100 0.047 0.000 0.641 46 G HN 0.549 nan 8.290 nan 0.000 0.530 47 G N -0.337 108.496 108.800 0.054 0.000 2.683 47 G HA2 0.198 4.159 3.960 0.003 0.000 0.213 47 G HA3 0.198 4.159 3.960 0.003 0.000 0.213 47 G C 1.798 176.742 174.900 0.073 0.000 1.142 47 G CA 2.254 47.389 45.100 0.058 0.000 0.793 47 G HN 1.579 nan 8.290 nan 0.000 0.534 48 C N -2.662 116.687 119.300 0.081 0.000 3.270 48 C HA 0.584 5.045 4.460 0.003 0.000 0.369 48 C C 2.255 177.310 174.990 0.107 0.000 1.326 48 C CA 0.636 59.713 59.018 0.099 0.000 1.846 48 C CB 0.094 27.895 27.740 0.103 0.000 2.534 48 C HN 1.100 nan 8.230 nan 0.000 0.649 49 G N 1.143 110.000 108.800 0.094 0.000 2.184 49 G HA2 -0.198 3.764 3.960 0.003 0.000 0.264 49 G HA3 -0.198 3.764 3.960 0.003 0.000 0.264 49 G C 1.323 176.269 174.900 0.076 0.000 0.975 49 G CA 0.956 46.113 45.100 0.094 0.000 0.642 49 G HN 1.551 nan 8.290 nan 0.000 0.536 50 A N -0.096 122.765 122.820 0.069 0.000 2.024 50 A HA 0.041 4.363 4.320 0.003 0.000 0.220 50 A C 2.486 180.056 177.584 -0.024 0.000 1.164 50 A CA 2.456 54.505 52.037 0.021 0.000 0.643 50 A CB -0.916 18.116 19.000 0.054 0.000 0.806 50 A HN 1.870 nan 8.150 nan 0.000 0.451 51 C N -1.842 117.464 119.300 0.011 0.000 2.614 51 C HA 0.405 4.866 4.460 0.003 0.000 0.299 51 C C 0.757 175.754 174.990 0.012 0.000 1.293 51 C CA -0.509 58.511 59.018 0.003 0.000 1.713 51 C CB -2.134 25.620 27.740 0.024 0.000 1.890 51 C HN 0.309 nan 8.230 nan 0.000 0.602 52 T N 2.738 117.305 114.554 0.022 0.000 2.870 52 T HA 0.449 4.801 4.350 0.003 0.000 0.300 52 T C 0.360 175.067 174.700 0.012 0.000 0.989 52 T CA 0.499 62.619 62.100 0.033 0.000 1.139 52 T CB 0.926 69.832 68.868 0.063 0.000 0.920 52 T HN 0.805 nan 8.240 nan 0.000 0.537 53 V N 1.383 121.298 119.914 0.003 0.000 3.158 53 V HA 0.741 4.863 4.120 0.003 0.000 0.311 53 V C -0.518 175.556 176.094 -0.034 0.000 1.181 53 V CA -1.488 60.801 62.300 -0.018 0.000 1.054 53 V CB 2.235 34.046 31.823 -0.020 0.000 1.085 53 V HN 0.856 nan 8.190 nan 0.000 0.446 54 M N 2.064 121.637 119.600 -0.044 0.000 2.300 54 M HA 0.639 5.121 4.480 0.003 0.000 0.348 54 M C -1.591 174.607 176.300 -0.170 0.000 1.151 54 M CA -0.604 54.647 55.300 -0.082 0.000 1.046 54 M CB 1.308 33.917 32.600 0.016 0.000 1.647 54 M HN 0.723 nan 8.290 nan 0.000 0.451 55 L N 2.993 123.966 121.223 -0.416 0.000 2.334 55 L HA 0.616 4.957 4.340 0.003 0.000 0.276 55 L C -0.626 175.951 176.870 -0.488 0.000 1.014 55 L CA -0.604 53.921 54.840 -0.525 0.000 0.815 55 L CB 2.209 43.756 42.059 -0.854 0.000 1.268 55 L HN 0.689 nan 8.230 nan 0.000 0.428 56 S N 2.153 117.744 115.700 -0.182 0.000 2.547 56 S HA 0.646 5.118 4.470 0.003 0.000 0.281 56 S C -1.147 173.449 174.600 -0.006 0.000 1.118 56 S CA -0.888 57.288 58.200 -0.040 0.000 0.947 56 S CB 2.180 65.461 63.200 0.135 0.000 1.053 56 S HN 0.638 nan 8.310 nan 0.000 0.482 57 K N 0.877 121.287 120.400 0.017 0.000 2.533 57 K HA 0.414 4.736 4.320 0.003 0.000 0.272 57 K C -1.850 174.780 176.600 0.051 0.000 0.985 57 K CA -0.972 55.355 56.287 0.068 0.000 0.876 57 K CB 1.232 33.809 32.500 0.128 0.000 1.452 57 K HN 0.527 nan 8.250 nan 0.000 0.439 58 Y N 2.166 122.452 120.300 -0.023 0.000 2.504 58 Y HA 0.109 4.660 4.550 0.003 0.000 0.351 58 Y C -0.426 175.473 175.900 -0.002 0.000 0.988 58 Y CA -0.192 57.890 58.100 -0.030 0.000 1.239 58 Y CB 0.639 39.079 38.460 -0.034 0.000 1.128 58 Y HN 0.651 nan 8.280 nan 0.000 0.525 59 D N 6.011 126.178 120.400 -0.388 0.000 2.338 59 D HA 0.029 4.671 4.640 0.003 0.000 0.255 59 D C 0.989 177.080 176.300 -0.348 0.000 1.237 59 D CA 0.129 53.973 54.000 -0.260 0.000 0.883 59 D CB 0.748 41.419 40.800 -0.215 0.000 1.087 59 D HN 0.644 nan 8.370 nan 0.000 0.485 60 R N 3.255 123.705 120.500 -0.083 0.000 2.235 60 R HA -0.029 4.312 4.340 0.003 0.000 0.213 60 R C 1.371 177.662 176.300 -0.015 0.000 1.059 60 R CA 0.416 56.539 56.100 0.038 0.000 0.997 60 R CB 0.068 30.447 30.300 0.132 0.000 0.884 60 R HN 0.455 nan 8.270 nan 0.000 0.462 61 L N -0.214 120.975 121.223 -0.056 0.000 2.307 61 L HA 0.016 4.358 4.340 0.003 0.000 0.211 61 L C 1.987 178.811 176.870 -0.077 0.000 1.099 61 L CA 1.154 55.963 54.840 -0.051 0.000 0.816 61 L CB -0.009 42.022 42.059 -0.047 0.000 0.952 61 L HN 0.016 nan 8.230 nan 0.000 0.455 62 Q N -1.244 118.478 119.800 -0.130 0.000 2.319 62 Q HA 0.019 4.360 4.340 0.003 0.000 0.209 62 Q C -0.351 175.552 176.000 -0.162 0.000 0.884 62 Q CA -0.067 55.653 55.803 -0.137 0.000 0.938 62 Q CB 0.684 29.331 28.738 -0.153 0.000 1.098 62 Q HN 0.218 nan 8.270 nan 0.000 0.517 63 D N 1.435 121.703 120.400 -0.219 0.000 2.723 63 D HA -0.153 4.489 4.640 0.003 0.000 0.236 63 D C -0.525 175.580 176.300 -0.324 0.000 1.138 63 D CA 1.310 55.191 54.000 -0.198 0.000 0.676 63 D CB -0.598 40.198 40.800 -0.008 0.000 1.069 63 D HN 0.094 nan 8.370 nan 0.000 0.430 64 K N 0.018 120.019 120.400 -0.664 0.000 2.542 64 K HA 0.526 4.848 4.320 0.003 0.000 0.259 64 K C -0.917 175.371 176.600 -0.521 0.000 0.932 64 K CA -0.654 55.386 56.287 -0.412 0.000 0.820 64 K CB 1.321 33.683 32.500 -0.230 0.000 1.345 64 K HN 0.006 nan 8.250 nan 0.000 0.432 65 I N 5.735 126.170 120.570 -0.225 0.000 2.496 65 I HA 0.286 4.457 4.170 0.003 0.000 0.285 65 I C 0.336 176.279 176.117 -0.290 0.000 1.080 65 I CA -0.450 60.742 61.300 -0.180 0.000 1.404 65 I CB 0.246 38.201 38.000 -0.075 0.000 1.403 65 I HN 0.559 nan 8.210 nan 0.000 0.539 66 I N 3.347 123.735 120.570 -0.304 0.000 2.740 66 I HA 0.562 4.733 4.170 0.003 0.000 0.303 66 I C -0.881 175.046 176.117 -0.317 0.000 1.044 66 I CA -0.676 60.478 61.300 -0.243 0.000 1.064 66 I CB 2.201 40.169 38.000 -0.053 0.000 1.249 66 I HN 0.398 nan 8.210 nan 0.000 0.433 67 H N 4.838 123.983 119.070 0.126 0.000 2.667 67 H HA 0.622 5.180 4.556 0.002 0.000 0.353 67 H C -1.371 174.061 175.328 0.172 0.000 1.072 67 H CA -0.454 55.627 56.048 0.056 0.000 1.214 67 H CB 1.889 31.634 29.762 -0.029 0.000 1.600 67 H HN 0.737 nan 8.280 nan 0.000 0.527 68 F N -0.489 119.509 119.950 0.080 0.000 2.662 68 F HA 0.578 5.107 4.527 0.002 0.000 0.312 68 F C -0.195 175.624 175.800 0.031 0.000 1.113 68 F CA -1.281 56.736 58.000 0.028 0.000 0.951 68 F CB 1.130 40.130 39.000 -0.000 0.000 1.344 68 F HN 0.351 nan 8.300 nan 0.000 0.462 69 S N 1.110 116.899 115.700 0.149 0.000 2.632 69 S HA 0.923 5.395 4.470 0.003 0.000 0.271 69 S C -0.507 174.172 174.600 0.132 0.000 1.260 69 S CA -0.009 58.228 58.200 0.062 0.000 1.010 69 S CB 1.429 64.665 63.200 0.061 0.000 0.965 69 S HN 1.642 nan 8.310 nan 0.000 0.534 70 A N 1.458 124.315 122.820 0.063 0.000 2.612 70 A HA 0.627 4.949 4.320 0.003 0.000 0.293 70 A C -1.205 176.412 177.584 0.054 0.000 1.075 70 A CA -1.072 51.020 52.037 0.092 0.000 0.680 70 A CB 0.936 19.991 19.000 0.092 0.000 1.279 70 A HN 0.769 nan 8.150 nan 0.000 0.411 71 N N 1.449 120.184 118.700 0.059 0.000 2.401 71 N HA 0.334 5.075 4.740 0.003 0.000 0.255 71 N C 1.181 176.711 175.510 0.033 0.000 1.110 71 N CA 0.582 53.660 53.050 0.046 0.000 0.949 71 N CB 1.678 40.195 38.487 0.049 0.000 1.110 71 N HN 0.779 nan 8.380 nan 0.000 0.490 72 A N 1.856 124.691 122.820 0.025 0.000 2.024 72 A HA -0.192 4.130 4.320 0.003 0.000 0.220 72 A C 2.256 179.856 177.584 0.027 0.000 1.164 72 A CA 1.363 53.412 52.037 0.020 0.000 0.643 72 A CB -0.631 18.382 19.000 0.022 0.000 0.806 72 A HN 0.879 nan 8.150 nan 0.000 0.451 73 C N -2.261 117.058 119.300 0.033 0.000 2.448 73 C HA 0.300 4.761 4.460 0.003 0.000 0.280 73 C C 1.945 176.954 174.990 0.032 0.000 1.398 73 C CA 0.722 59.763 59.018 0.037 0.000 1.774 73 C CB -1.361 26.405 27.740 0.043 0.000 1.888 73 C HN 0.445 nan 8.230 nan 0.000 0.519 74 L N 0.523 121.763 121.223 0.029 0.000 2.817 74 L HA 0.369 4.711 4.340 0.003 0.000 0.248 74 L C 1.456 178.335 176.870 0.016 0.000 1.133 74 L CA 0.172 55.027 54.840 0.024 0.000 0.935 74 L CB -0.139 41.937 42.059 0.028 0.000 1.266 74 L HN 0.223 nan 8.230 nan 0.000 0.535 75 A N 1.871 124.697 122.820 0.010 0.000 2.350 75 A HA 0.460 4.781 4.320 0.003 0.000 0.293 75 A C -2.368 175.197 177.584 -0.032 0.000 1.231 75 A CA -1.120 50.913 52.037 -0.008 0.000 0.883 75 A CB -0.486 18.505 19.000 -0.016 0.000 1.133 75 A HN -0.102 nan 8.150 nan 0.000 0.533 76 P HA 0.127 nan 4.420 nan 0.000 0.276 76 P C 1.196 178.428 177.300 -0.114 0.000 1.235 76 P CA -0.345 62.726 63.100 -0.049 0.000 0.772 76 P CB 0.501 32.182 31.700 -0.032 0.000 0.871 77 I N 0.223 120.699 120.570 -0.158 0.000 2.335 77 I HA -0.260 3.912 4.170 0.003 0.000 0.251 77 I C 1.275 177.233 176.117 -0.265 0.000 1.129 77 I CA 1.621 62.718 61.300 -0.339 0.000 1.402 77 I CB -1.152 36.607 38.000 -0.402 0.000 1.069 77 I HN 0.153 nan 8.210 nan 0.000 0.424 78 C N 1.993 121.217 119.300 -0.127 0.000 2.430 78 C HA -0.063 4.399 4.460 0.003 0.000 0.288 78 C C 2.852 177.810 174.990 -0.054 0.000 1.448 78 C CA 1.477 60.452 59.018 -0.071 0.000 1.784 78 C CB -1.936 25.779 27.740 -0.041 0.000 1.776 78 C HN 0.737 nan 8.230 nan 0.000 0.547 79 T N -2.428 112.086 114.554 -0.067 0.000 3.100 79 T HA 0.159 4.511 4.350 0.003 0.000 0.253 79 T C 1.065 175.752 174.700 -0.022 0.000 1.118 79 T CA 0.664 62.746 62.100 -0.031 0.000 1.058 79 T CB -0.244 68.613 68.868 -0.018 0.000 0.953 79 T HN 0.503 nan 8.240 nan 0.000 0.515 80 L N 0.391 121.558 121.223 -0.092 0.000 2.667 80 L HA 0.354 4.695 4.340 0.003 0.000 0.232 80 L C 0.687 177.577 176.870 0.033 0.000 1.138 80 L CA -0.606 54.163 54.840 -0.119 0.000 0.921 80 L CB -0.580 41.217 42.059 -0.436 0.000 1.180 80 L HN 0.295 nan 8.230 nan 0.000 0.487 81 H N 0.687 119.761 119.070 0.008 0.000 3.125 81 H HA -0.081 4.477 4.556 0.002 0.000 0.310 81 H C 0.344 175.795 175.328 0.206 0.000 0.980 81 H CA 0.577 56.683 56.048 0.096 0.000 1.422 81 H CB 0.056 29.799 29.762 -0.031 0.000 1.432 81 H HN 0.146 nan 8.280 nan 0.000 0.577 82 H N 0.650 119.580 119.070 -0.233 0.000 2.899 82 H HA -0.163 4.395 4.556 0.002 0.000 0.282 82 H C -0.715 174.656 175.328 0.073 0.000 1.198 82 H CA 0.771 56.778 56.048 -0.069 0.000 1.140 82 H CB -2.080 27.617 29.762 -0.109 0.000 1.317 82 H HN 0.247 nan 8.280 nan 0.000 0.375 83 V N -0.654 119.400 119.914 0.234 0.000 2.667 83 V HA 0.798 4.919 4.120 0.003 0.000 0.308 83 V C 0.632 176.864 176.094 0.230 0.000 1.048 83 V CA -0.426 61.976 62.300 0.170 0.000 0.928 83 V CB 2.158 34.039 31.823 0.097 0.000 1.004 83 V HN 0.510 nan 8.190 nan 0.000 0.444 84 A N 3.867 126.774 122.820 0.146 0.000 2.292 84 A HA 0.777 5.099 4.320 0.003 0.000 0.319 84 A C -0.657 176.992 177.584 0.108 0.000 1.206 84 A CA -0.451 51.690 52.037 0.172 0.000 0.835 84 A CB 1.013 20.056 19.000 0.071 0.000 1.164 84 A HN 0.658 nan 8.150 nan 0.000 0.505 85 V N 2.490 122.500 119.914 0.159 0.000 2.427 85 V HA 0.513 4.635 4.120 0.003 0.000 0.286 85 V C 0.175 176.310 176.094 0.068 0.000 1.034 85 V CA -0.259 62.095 62.300 0.090 0.000 0.893 85 V CB 1.557 33.465 31.823 0.142 0.000 0.982 85 V HN 0.901 nan 8.190 nan 0.000 0.452 86 T N 3.482 118.045 114.554 0.015 0.000 2.786 86 T HA 0.548 4.899 4.350 0.003 0.000 0.283 86 T C 0.250 174.920 174.700 -0.051 0.000 0.992 86 T CA -0.471 61.618 62.100 -0.019 0.000 0.954 86 T CB 1.429 70.278 68.868 -0.031 0.000 0.934 86 T HN 0.925 nan 8.240 nan 0.000 0.440 87 T N -0.620 113.900 114.554 -0.056 0.000 2.910 87 T HA 0.425 4.777 4.350 0.003 0.000 0.279 87 T C 1.582 176.208 174.700 -0.124 0.000 0.989 87 T CA -0.660 61.401 62.100 -0.066 0.000 0.968 87 T CB 0.981 69.832 68.868 -0.029 0.000 1.135 87 T HN 0.184 nan 8.240 nan 0.000 0.562 88 V N 1.492 121.342 119.914 -0.107 0.000 2.380 88 V HA -0.159 3.962 4.120 0.003 0.000 0.251 88 V C 2.589 178.615 176.094 -0.114 0.000 1.063 88 V CA 2.542 64.768 62.300 -0.123 0.000 1.055 88 V CB -1.047 30.728 31.823 -0.080 0.000 0.657 88 V HN 0.960 nan 8.190 nan 0.000 0.455 89 E N 0.022 120.175 120.200 -0.078 0.000 2.418 89 E HA -0.031 4.321 4.350 0.003 0.000 0.197 89 E C 2.014 178.574 176.600 -0.067 0.000 1.026 89 E CA 1.121 57.487 56.400 -0.058 0.000 0.862 89 E CB -0.631 29.049 29.700 -0.033 0.000 0.799 89 E HN 0.621 nan 8.360 nan 0.000 0.518 90 G N 2.039 110.779 108.800 -0.101 0.000 2.623 90 G HA2 0.027 3.989 3.960 0.003 0.000 0.214 90 G HA3 0.027 3.989 3.960 0.003 0.000 0.214 90 G C 1.632 176.442 174.900 -0.151 0.000 1.138 90 G CA 0.510 45.548 45.100 -0.103 0.000 0.794 90 G HN 0.440 nan 8.290 nan 0.000 0.535 91 I N -3.449 116.985 120.570 -0.227 0.000 4.070 91 I HA 0.595 4.766 4.170 0.003 0.000 0.328 91 I C 0.668 176.750 176.117 -0.058 0.000 1.298 91 I CA 0.217 61.351 61.300 -0.277 0.000 1.173 91 I CB 0.879 38.421 38.000 -0.764 0.000 1.051 91 I HN 0.074 nan 8.210 nan 0.000 0.409 92 G N 0.689 109.468 108.800 -0.036 0.000 2.340 92 G HA2 0.422 4.383 3.960 0.003 0.000 0.300 92 G HA3 0.422 4.383 3.960 0.003 0.000 0.300 92 G C -1.373 173.531 174.900 0.008 0.000 1.488 92 G CA 0.047 45.162 45.100 0.025 0.000 0.878 92 G HN 0.510 nan 8.290 nan 0.000 0.618 93 S N -1.868 113.842 115.700 0.017 0.000 2.615 93 S HA 0.700 5.171 4.470 0.003 0.000 0.269 93 S C 1.182 175.791 174.600 0.015 0.000 1.161 93 S CA 0.989 59.195 58.200 0.011 0.000 0.817 93 S CB 1.153 64.354 63.200 0.001 0.000 1.131 93 S HN 2.106 nan 8.310 nan 0.000 0.467 94 T N -0.360 114.201 114.554 0.013 0.000 2.995 94 T HA 0.089 4.440 4.350 0.003 0.000 0.269 94 T C 1.223 175.929 174.700 0.010 0.000 1.091 94 T CA 0.888 62.995 62.100 0.013 0.000 1.128 94 T CB -0.519 68.355 68.868 0.011 0.000 0.891 94 T HN 0.665 nan 8.240 nan 0.000 0.492 95 K N 1.079 121.483 120.400 0.008 0.000 2.366 95 K HA 0.047 4.369 4.320 0.003 0.000 0.198 95 K C 2.194 178.799 176.600 0.007 0.000 1.044 95 K CA 1.368 57.658 56.287 0.006 0.000 0.973 95 K CB 0.043 32.545 32.500 0.004 0.000 0.767 95 K HN 0.685 nan 8.250 nan 0.000 0.475 96 T N -1.959 112.601 114.554 0.010 0.000 3.330 96 T HA 0.194 4.545 4.350 0.003 0.000 0.185 96 T C 0.189 174.897 174.700 0.014 0.000 0.874 96 T CA -0.531 61.576 62.100 0.011 0.000 1.268 96 T CB 0.245 69.120 68.868 0.012 0.000 1.866 96 T HN -0.049 nan 8.240 nan 0.000 0.395 97 R N 0.028 120.539 120.500 0.019 0.000 2.584 97 R HA 0.565 4.906 4.340 0.003 0.000 0.276 97 R C -1.534 174.787 176.300 0.035 0.000 1.046 97 R CA -0.734 55.379 56.100 0.022 0.000 0.906 97 R CB 1.659 31.970 30.300 0.018 0.000 1.215 97 R HN 0.437 nan 8.270 nan 0.000 0.449 98 L N 3.640 124.887 121.223 0.040 0.000 2.426 98 L HA 0.208 4.549 4.340 0.003 0.000 0.271 98 L C 0.866 177.792 176.870 0.093 0.000 1.169 98 L CA -0.312 54.569 54.840 0.068 0.000 0.836 98 L CB 0.528 42.627 42.059 0.066 0.000 1.112 98 L HN 0.527 nan 8.230 nan 0.000 0.465 99 H N 4.316 123.415 119.070 0.049 0.000 2.790 99 H HA 0.043 4.600 4.556 0.002 0.000 0.358 99 H C -1.789 173.624 175.328 0.143 0.000 1.103 99 H CA -1.229 54.871 56.048 0.085 0.000 1.426 99 H CB 1.715 31.517 29.762 0.067 0.000 1.424 99 H HN 0.348 nan 8.280 nan 0.000 0.599 100 P HA -0.208 nan 4.420 nan 0.000 0.217 100 P C 1.699 179.311 177.300 0.519 0.000 1.151 100 P CA 1.044 64.253 63.100 0.181 0.000 0.849 100 P CB 0.257 32.061 31.700 0.173 0.000 0.787 101 V N -0.560 119.783 119.914 0.715 0.000 2.332 101 V HA -0.301 3.820 4.120 0.003 0.000 0.248 101 V C 2.458 178.867 176.094 0.525 0.000 1.055 101 V CA 1.931 64.602 62.300 0.617 0.000 1.038 101 V CB -1.221 30.785 31.823 0.305 0.000 0.651 101 V HN 0.209 nan 8.190 nan 0.000 0.450 102 Q N -0.471 119.547 119.800 0.364 0.000 2.046 102 Q HA -0.224 4.118 4.340 0.003 0.000 0.200 102 Q C 2.394 178.501 176.000 0.178 0.000 0.975 102 Q CA 1.713 57.652 55.803 0.227 0.000 0.836 102 Q CB -0.215 28.617 28.738 0.156 0.000 0.896 102 Q HN 0.719 nan 8.270 nan 0.000 0.428 103 E N 1.107 121.410 120.200 0.172 0.000 2.058 103 E HA -0.233 4.119 4.350 0.003 0.000 0.194 103 E C 1.991 178.639 176.600 0.080 0.000 0.997 103 E CA 1.088 57.547 56.400 0.099 0.000 0.801 103 E CB 0.130 29.875 29.700 0.076 0.000 0.746 103 E HN 0.239 nan 8.360 nan 0.000 0.450 104 R N 0.150 120.743 120.500 0.156 0.000 2.090 104 R HA -0.037 4.304 4.340 0.003 0.000 0.228 104 R C 2.601 178.900 176.300 -0.001 0.000 1.110 104 R CA 1.108 57.263 56.100 0.091 0.000 0.973 104 R CB -0.347 30.044 30.300 0.153 0.000 0.869 104 R HN 0.322 nan 8.270 nan 0.000 0.440 105 I N 0.768 121.360 120.570 0.037 0.000 2.315 105 I HA -0.230 3.942 4.170 0.003 0.000 0.248 105 I C 2.249 178.294 176.117 -0.120 0.000 1.117 105 I CA 1.136 62.335 61.300 -0.169 0.000 1.404 105 I CB -0.083 37.829 38.000 -0.147 0.000 1.071 105 I HN 0.154 nan 8.210 nan 0.000 0.419 106 A N 0.602 123.391 122.820 -0.052 0.000 1.873 106 A HA -0.215 4.106 4.320 0.003 0.000 0.215 106 A C 2.294 179.788 177.584 -0.149 0.000 1.186 106 A CA 1.612 53.609 52.037 -0.067 0.000 0.616 106 A CB -0.482 18.504 19.000 -0.024 0.000 0.823 106 A HN 0.369 nan 8.150 nan 0.000 0.442 107 K N 0.106 120.412 120.400 -0.155 0.000 2.288 107 K HA 0.017 4.338 4.320 0.003 0.000 0.201 107 K C 1.564 177.895 176.600 -0.449 0.000 1.048 107 K CA 1.139 57.276 56.287 -0.249 0.000 0.956 107 K CB -0.037 32.377 32.500 -0.143 0.000 0.746 107 K HN 0.368 nan 8.250 nan 0.000 0.461 108 S N 0.168 115.672 115.700 -0.327 0.000 2.650 108 S HA 0.004 4.475 4.470 0.003 0.000 0.219 108 S C -0.394 174.072 174.600 -0.224 0.000 0.960 108 S CA -0.020 58.014 58.200 -0.276 0.000 0.925 108 S CB -0.188 62.911 63.200 -0.167 0.000 0.775 108 S HN 0.310 nan 8.310 nan 0.000 0.525 109 H N -1.159 117.872 119.070 -0.065 0.000 2.839 109 H HA -0.144 4.413 4.556 0.002 0.000 0.298 109 H C 1.118 176.394 175.328 -0.087 0.000 1.224 109 H CA 0.674 56.685 56.048 -0.062 0.000 1.144 109 H CB -1.796 27.936 29.762 -0.050 0.000 1.372 109 H HN 0.505 nan 8.280 nan 0.000 0.408 110 G N -0.341 108.415 108.800 -0.073 0.000 3.141 110 G HA2 0.182 4.143 3.960 0.003 0.000 0.218 110 G HA3 0.182 4.143 3.960 0.003 0.000 0.218 110 G C 0.438 175.275 174.900 -0.105 0.000 1.170 110 G CA 0.730 45.754 45.100 -0.128 0.000 0.769 110 G HN 0.338 nan 8.290 nan 0.000 0.546 111 S N -0.781 114.886 115.700 -0.055 0.000 2.647 111 S HA 0.494 4.966 4.470 0.003 0.000 0.300 111 S C 0.354 174.949 174.600 -0.009 0.000 1.129 111 S CA -0.638 57.542 58.200 -0.033 0.000 1.029 111 S CB 1.747 64.935 63.200 -0.020 0.000 1.007 111 S HN 0.335 nan 8.310 nan 0.000 0.484 112 Q N 1.641 121.433 119.800 -0.014 0.000 2.453 112 Q HA 0.082 4.423 4.340 0.003 0.000 0.192 112 Q C 2.322 178.327 176.000 0.008 0.000 0.965 112 Q CA 0.871 56.670 55.803 -0.007 0.000 0.836 112 Q CB -0.534 28.188 28.738 -0.027 0.000 1.069 112 Q HN 0.964 nan 8.270 nan 0.000 0.594 113 C N -0.382 118.924 119.300 0.010 0.000 2.422 113 C HA 0.230 4.692 4.460 0.003 0.000 0.279 113 C C 1.756 176.792 174.990 0.078 0.000 1.305 113 C CA 0.687 59.726 59.018 0.035 0.000 1.757 113 C CB -1.106 26.650 27.740 0.025 0.000 1.962 113 C HN 0.901 nan 8.230 nan 0.000 0.499 114 G N -0.946 107.899 108.800 0.076 0.000 2.194 114 G HA2 -0.311 3.651 3.960 0.003 0.000 0.236 114 G HA3 -0.311 3.651 3.960 0.003 0.000 0.236 114 G C 0.449 175.416 174.900 0.112 0.000 0.987 114 G CA 0.452 45.597 45.100 0.074 0.000 0.635 114 G HN 0.537 nan 8.290 nan 0.000 0.520 115 F N 1.591 121.536 119.950 -0.009 0.000 2.234 115 F HA 0.016 4.544 4.527 0.002 0.000 0.299 115 F C 2.819 178.624 175.800 0.008 0.000 1.087 115 F CA 2.278 60.278 58.000 0.001 0.000 1.340 115 F CB -0.171 38.829 39.000 -0.000 0.000 1.031 115 F HN 0.593 nan 8.300 nan 0.000 0.500 116 C N -1.984 117.385 119.300 0.115 0.000 2.594 116 C HA 0.122 4.583 4.460 0.003 0.000 0.265 116 C C 2.408 177.403 174.990 0.008 0.000 1.351 116 C CA 0.589 59.638 59.018 0.051 0.000 1.744 116 C CB -1.549 26.235 27.740 0.073 0.000 1.890 116 C HN 0.350 nan 8.230 nan 0.000 0.551 117 T N 2.931 117.484 114.554 -0.003 0.000 2.708 117 T HA -0.067 4.285 4.350 0.003 0.000 0.266 117 T C -0.343 174.364 174.700 0.012 0.000 1.037 117 T CA 2.317 64.420 62.100 0.005 0.000 1.146 117 T CB -1.378 67.492 68.868 0.004 0.000 0.865 117 T HN 0.434 nan 8.240 nan 0.000 0.435 118 P HA -0.046 nan 4.420 nan 0.000 0.215 118 P C 1.811 179.112 177.300 0.001 0.000 1.153 118 P CA 1.221 64.302 63.100 -0.032 0.000 0.853 118 P CB -0.523 31.124 31.700 -0.088 0.000 0.788 119 G N -0.460 108.341 108.800 0.001 0.000 2.418 119 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 119 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 119 G C 1.528 176.502 174.900 0.123 0.000 1.158 119 G CA 0.576 45.706 45.100 0.049 0.000 0.771 119 G HN 0.238 nan 8.290 nan 0.000 0.545 120 I N 0.129 120.778 120.570 0.130 0.000 2.286 120 I HA -0.115 4.056 4.170 0.003 0.000 0.245 120 I C 2.760 179.064 176.117 0.312 0.000 1.104 120 I CA 0.284 61.706 61.300 0.204 0.000 1.397 120 I CB -0.159 37.867 38.000 0.042 0.000 1.072 120 I HN 0.014 nan 8.210 nan 0.000 0.417 121 V N 0.597 120.648 119.914 0.228 0.000 2.332 121 V HA -0.312 3.809 4.120 0.003 0.000 0.248 121 V C 2.497 178.667 176.094 0.127 0.000 1.055 121 V CA 1.652 64.079 62.300 0.210 0.000 1.038 121 V CB -0.433 31.466 31.823 0.127 0.000 0.651 121 V HN 0.378 nan 8.190 nan 0.000 0.450 122 M N -0.879 118.777 119.600 0.094 0.000 2.254 122 M HA -0.056 4.425 4.480 0.003 0.000 0.265 122 M C 2.391 178.754 176.300 0.106 0.000 1.066 122 M CA 1.322 56.664 55.300 0.070 0.000 1.123 122 M CB -1.408 31.205 32.600 0.021 0.000 1.388 122 M HN 0.316 nan 8.290 nan 0.000 0.425 123 S N 0.679 116.473 115.700 0.157 0.000 2.368 123 S HA -0.146 4.325 4.470 0.003 0.000 0.225 123 S C 1.870 176.471 174.600 0.001 0.000 1.030 123 S CA 1.412 59.687 58.200 0.124 0.000 0.999 123 S CB -0.226 63.143 63.200 0.282 0.000 0.844 123 S HN 0.387 nan 8.310 nan 0.000 0.459 124 M N 0.379 120.037 119.600 0.097 0.000 2.123 124 M HA -0.016 4.465 4.480 0.003 0.000 0.263 124 M C 1.735 177.867 176.300 -0.279 0.000 1.069 124 M CA 1.412 56.593 55.300 -0.197 0.000 1.133 124 M CB -0.845 31.460 32.600 -0.492 0.000 1.356 124 M HN 0.353 nan 8.290 nan 0.000 0.415 125 Y N 0.516 120.642 120.300 -0.290 0.000 2.069 125 Y HA -0.305 4.246 4.550 0.002 0.000 0.278 125 Y C 2.117 177.855 175.900 -0.269 0.000 1.175 125 Y CA 2.701 60.603 58.100 -0.329 0.000 1.134 125 Y CB -0.960 37.307 38.460 -0.321 0.000 0.965 125 Y HN 0.318 nan 8.280 nan 0.000 0.498 126 T N 1.037 115.503 114.554 -0.148 0.000 2.720 126 T HA -0.219 4.132 4.350 0.003 0.000 0.268 126 T C 1.807 176.366 174.700 -0.236 0.000 1.037 126 T CA 1.442 63.434 62.100 -0.181 0.000 1.144 126 T CB -0.729 68.111 68.868 -0.047 0.000 0.864 126 T HN 0.332 nan 8.240 nan 0.000 0.444 127 L N 1.072 122.149 121.223 -0.244 0.000 1.989 127 L HA -0.010 4.331 4.340 0.003 0.000 0.211 127 L C 2.156 178.862 176.870 -0.273 0.000 1.071 127 L CA 1.683 56.377 54.840 -0.243 0.000 0.749 127 L CB -0.761 41.129 42.059 -0.281 0.000 0.890 127 L HN 0.244 nan 8.230 nan 0.000 0.431 128 L N -0.766 120.232 121.223 -0.375 0.000 2.131 128 L HA -0.155 4.186 4.340 0.003 0.000 0.210 128 L C 2.699 179.355 176.870 -0.357 0.000 1.092 128 L CA 0.914 55.527 54.840 -0.377 0.000 0.759 128 L CB -0.555 41.213 42.059 -0.484 0.000 0.903 128 L HN 0.263 nan 8.230 nan 0.000 0.435 129 R N -0.302 119.916 120.500 -0.472 0.000 2.189 129 R HA -0.054 4.287 4.340 0.003 0.000 0.218 129 R C 1.638 177.815 176.300 -0.205 0.000 1.074 129 R CA 0.756 56.593 56.100 -0.438 0.000 0.991 129 R CB -0.286 29.610 30.300 -0.673 0.000 0.883 129 R HN 0.501 nan 8.270 nan 0.000 0.457 130 N N 0.318 118.929 118.700 -0.148 0.000 2.387 130 N HA -0.070 4.672 4.740 0.003 0.000 0.176 130 N C 0.126 175.596 175.510 -0.066 0.000 1.022 130 N CA 0.647 53.665 53.050 -0.053 0.000 0.883 130 N CB 0.407 38.871 38.487 -0.038 0.000 1.019 130 N HN 0.018 nan 8.380 nan 0.000 0.435 131 Q N 0.188 119.926 119.800 -0.104 0.000 2.589 131 Q HA 0.340 4.681 4.340 0.003 0.000 0.245 131 Q C -2.459 173.481 176.000 -0.100 0.000 0.931 131 Q CA -1.661 54.092 55.803 -0.084 0.000 0.730 131 Q CB 1.982 30.676 28.738 -0.073 0.000 1.315 131 Q HN -0.079 nan 8.270 nan 0.000 0.469 132 P HA -0.059 nan 4.420 nan 0.000 0.226 132 P C -0.810 176.472 177.300 -0.029 0.000 1.153 132 P CA 0.971 64.028 63.100 -0.071 0.000 0.777 132 P CB 0.393 32.066 31.700 -0.046 0.000 0.794 133 E N 0.003 120.191 120.200 -0.019 0.000 3.374 133 E HA 0.216 4.567 4.350 0.003 0.000 0.223 133 E C -2.477 174.124 176.600 0.002 0.000 1.210 133 E CA -1.935 54.471 56.400 0.010 0.000 0.987 133 E CB 0.749 30.457 29.700 0.013 0.000 1.322 133 E HN 0.287 nan 8.360 nan 0.000 0.404 134 P HA 0.013 nan 4.420 nan 0.000 0.276 134 P C 0.252 177.562 177.300 0.017 0.000 1.252 134 P CA -0.215 62.879 63.100 -0.011 0.000 0.802 134 P CB 0.997 32.674 31.700 -0.038 0.000 1.035 135 T N -2.647 111.913 114.554 0.009 0.000 2.824 135 T HA 0.167 4.519 4.350 0.003 0.000 0.277 135 T C 1.457 176.180 174.700 0.037 0.000 0.975 135 T CA -0.600 61.514 62.100 0.023 0.000 0.966 135 T CB -0.063 68.813 68.868 0.013 0.000 1.054 135 T HN 0.060 nan 8.240 nan 0.000 0.533 136 V N 1.387 121.331 119.914 0.050 0.000 2.392 136 V HA -0.116 4.006 4.120 0.003 0.000 0.249 136 V C 2.692 178.820 176.094 0.057 0.000 1.059 136 V CA 2.086 64.427 62.300 0.069 0.000 1.051 136 V CB -1.108 30.754 31.823 0.066 0.000 0.658 136 V HN 0.854 nan 8.190 nan 0.000 0.455 137 E N 0.048 120.268 120.200 0.032 0.000 2.072 137 E HA -0.157 4.194 4.350 0.003 0.000 0.190 137 E C 2.196 178.794 176.600 -0.003 0.000 0.982 137 E CA 1.059 57.470 56.400 0.019 0.000 0.803 137 E CB -0.277 29.428 29.700 0.009 0.000 0.755 137 E HN 0.648 nan 8.360 nan 0.000 0.453 138 E N 0.282 120.472 120.200 -0.017 0.000 2.085 138 E HA -0.186 4.166 4.350 0.003 0.000 0.194 138 E C 2.064 178.609 176.600 -0.093 0.000 0.994 138 E CA 0.949 57.316 56.400 -0.055 0.000 0.801 138 E CB -0.202 29.464 29.700 -0.056 0.000 0.743 138 E HN 0.267 nan 8.360 nan 0.000 0.453 139 I N 1.105 121.649 120.570 -0.044 0.000 2.127 139 I HA -0.279 3.892 4.170 0.003 0.000 0.241 139 I C 2.670 178.767 176.117 -0.033 0.000 1.075 139 I CA 1.205 62.483 61.300 -0.037 0.000 1.334 139 I CB -0.260 37.819 38.000 0.131 0.000 1.040 139 I HN 0.122 nan 8.210 nan 0.000 0.405 140 E N 0.693 120.938 120.200 0.075 0.000 2.085 140 E HA -0.274 4.077 4.350 0.003 0.000 0.194 140 E C 1.558 178.178 176.600 0.033 0.000 0.994 140 E CA 1.563 58.042 56.400 0.133 0.000 0.801 140 E CB -0.020 29.744 29.700 0.107 0.000 0.743 140 E HN 0.391 nan 8.360 nan 0.000 0.453 141 D N -0.361 120.009 120.400 -0.049 0.000 2.264 141 D HA -0.050 4.591 4.640 0.003 0.000 0.208 141 D C 1.536 177.746 176.300 -0.151 0.000 0.966 141 D CA 0.805 54.763 54.000 -0.071 0.000 0.864 141 D CB -0.079 40.685 40.800 -0.059 0.000 0.933 141 D HN 0.205 nan 8.370 nan 0.000 0.499 142 A N -0.579 122.035 122.820 -0.343 0.000 2.125 142 A HA -0.107 4.215 4.320 0.003 0.000 0.219 142 A C 1.274 178.544 177.584 -0.523 0.000 1.156 142 A CA 0.758 52.467 52.037 -0.547 0.000 0.671 142 A CB -0.597 17.863 19.000 -0.901 0.000 0.794 142 A HN 0.279 nan 8.150 nan 0.000 0.459 143 F N -1.270 118.704 119.950 0.040 0.000 2.668 143 F HA 0.188 4.717 4.527 0.002 0.000 0.301 143 F C 1.849 177.661 175.800 0.019 0.000 1.106 143 F CA -0.311 57.721 58.000 0.053 0.000 1.289 143 F CB 0.157 39.212 39.000 0.092 0.000 1.006 143 F HN 0.141 nan 8.300 nan 0.000 0.535 144 Q N 0.627 120.492 119.800 0.108 0.000 2.297 144 Q HA -0.112 4.230 4.340 0.003 0.000 0.208 144 Q C 2.157 178.204 176.000 0.078 0.000 0.981 144 Q CA 1.331 57.172 55.803 0.063 0.000 0.876 144 Q CB -0.160 28.593 28.738 0.024 0.000 0.921 144 Q HN 0.565 nan 8.270 nan 0.000 0.446 145 G N -0.325 108.538 108.800 0.105 0.000 3.233 145 G HA2 0.058 4.020 3.960 0.003 0.000 0.234 145 G HA3 0.058 4.020 3.960 0.003 0.000 0.234 145 G C 0.017 175.000 174.900 0.137 0.000 1.137 145 G CA -0.319 44.843 45.100 0.103 0.000 0.763 145 G HN 0.097 nan 8.290 nan 0.000 0.549 146 N N 0.738 119.549 118.700 0.186 0.000 2.407 146 N HA 0.432 5.174 4.740 0.003 0.000 0.277 146 N C -1.139 174.504 175.510 0.220 0.000 0.995 146 N CA -0.296 52.875 53.050 0.202 0.000 0.903 146 N CB 2.492 41.133 38.487 0.256 0.000 1.218 146 N HN -0.020 nan 8.380 nan 0.000 0.487 147 L N 1.258 122.604 121.223 0.205 0.000 2.317 147 L HA 0.539 4.880 4.340 0.003 0.000 0.281 147 L C -0.132 176.859 176.870 0.202 0.000 1.024 147 L CA -0.797 54.197 54.840 0.255 0.000 0.810 147 L CB 1.862 44.028 42.059 0.178 0.000 1.240 147 L HN 0.484 nan 8.230 nan 0.000 0.427 148 C N 2.903 122.293 119.300 0.151 0.000 2.431 148 C HA 0.483 4.945 4.460 0.003 0.000 0.321 148 C C 0.994 175.850 174.990 -0.224 0.000 1.202 148 C CA -0.593 58.346 59.018 -0.132 0.000 1.398 148 C CB 1.498 29.003 27.740 -0.391 0.000 2.047 148 C HN 0.977 nan 8.230 nan 0.000 0.465 149 R N 2.558 122.993 120.500 -0.110 0.000 2.254 149 R HA 0.241 4.583 4.340 0.003 0.000 0.195 149 R C 1.411 177.642 176.300 -0.115 0.000 0.957 149 R CA 1.509 57.559 56.100 -0.084 0.000 1.024 149 R CB -0.601 29.681 30.300 -0.030 0.000 0.952 149 R HN 0.872 nan 8.270 nan 0.000 0.484 150 C N -1.561 117.656 119.300 -0.138 0.000 2.525 150 C HA 0.170 4.631 4.460 0.003 0.000 0.291 150 C C 2.223 177.128 174.990 -0.142 0.000 1.351 150 C CA 0.788 59.739 59.018 -0.111 0.000 1.771 150 C CB -0.073 27.621 27.740 -0.076 0.000 2.177 150 C HN 0.632 nan 8.230 nan 0.000 0.510 151 T N -2.316 112.104 114.554 -0.224 0.000 3.051 151 T HA 0.314 4.665 4.350 0.003 0.000 0.255 151 T C 1.672 176.261 174.700 -0.185 0.000 1.085 151 T CA 1.261 63.248 62.100 -0.189 0.000 1.109 151 T CB -0.206 68.546 68.868 -0.194 0.000 0.921 151 T HN 0.893 nan 8.240 nan 0.000 0.488 152 G N 0.855 109.488 108.800 -0.279 0.000 2.155 152 G HA2 -0.373 3.589 3.960 0.003 0.000 0.257 152 G HA3 -0.373 3.589 3.960 0.003 0.000 0.257 152 G C 0.600 175.504 174.900 0.007 0.000 0.983 152 G CA 0.602 45.627 45.100 -0.125 0.000 0.676 152 G HN 0.664 nan 8.290 nan 0.000 0.528 153 Y N -2.925 117.359 120.300 -0.026 0.000 3.035 153 Y HA -0.392 4.159 4.550 0.002 0.000 0.474 153 Y C 2.338 178.214 175.900 -0.040 0.000 1.222 153 Y CA 2.389 60.465 58.100 -0.040 0.000 2.575 153 Y CB -1.537 36.915 38.460 -0.013 0.000 0.874 153 Y HN 0.451 nan 8.280 nan 0.000 0.516 154 R N 1.255 121.829 120.500 0.124 0.000 2.159 154 R HA -0.202 4.140 4.340 0.003 0.000 0.249 154 R C -0.933 175.384 176.300 0.029 0.000 1.136 154 R CA 2.875 59.018 56.100 0.071 0.000 0.951 154 R CB -1.614 28.717 30.300 0.050 0.000 0.876 154 R HN 0.425 nan 8.270 nan 0.000 0.440 155 P HA -0.092 nan 4.420 nan 0.000 0.219 155 P C 1.719 178.955 177.300 -0.107 0.000 1.150 155 P CA 1.235 64.316 63.100 -0.031 0.000 0.814 155 P CB -0.187 31.503 31.700 -0.016 0.000 0.787 156 I N -0.636 119.845 120.570 -0.148 0.000 2.252 156 I HA -0.199 3.973 4.170 0.003 0.000 0.245 156 I C 2.644 178.599 176.117 -0.271 0.000 1.102 156 I CA 1.171 62.271 61.300 -0.333 0.000 1.385 156 I CB -0.651 37.168 38.000 -0.302 0.000 1.064 156 I HN -0.152 nan 8.210 nan 0.000 0.414 157 L N 0.079 121.283 121.223 -0.032 0.000 2.056 157 L HA -0.232 4.110 4.340 0.003 0.000 0.207 157 L C 2.702 179.638 176.870 0.110 0.000 1.078 157 L CA 1.341 56.255 54.840 0.124 0.000 0.749 157 L CB -0.574 41.573 42.059 0.148 0.000 0.901 157 L HN 0.346 nan 8.230 nan 0.000 0.433 158 Q N 0.062 119.885 119.800 0.039 0.000 2.050 158 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 158 Q C 2.173 178.189 176.000 0.026 0.000 0.980 158 Q CA 1.787 57.612 55.803 0.037 0.000 0.840 158 Q CB -0.253 28.496 28.738 0.018 0.000 0.898 158 Q HN 0.529 nan 8.270 nan 0.000 0.424 159 G N -0.403 108.369 108.800 -0.046 0.000 2.432 159 G HA2 -0.216 3.746 3.960 0.003 0.000 0.219 159 G HA3 -0.216 3.746 3.960 0.003 0.000 0.219 159 G C 0.949 175.921 174.900 0.120 0.000 1.135 159 G CA 0.470 45.534 45.100 -0.059 0.000 0.767 159 G HN 0.303 nan 8.290 nan 0.000 0.550 160 F N 0.315 120.350 119.950 0.141 0.000 2.416 160 F HA 0.276 4.804 4.527 0.002 0.000 0.296 160 F C 2.450 178.401 175.800 0.252 0.000 1.099 160 F CA -0.154 58.028 58.000 0.303 0.000 1.427 160 F CB -0.454 38.784 39.000 0.397 0.000 1.079 160 F HN 0.070 nan 8.300 nan 0.000 0.536 161 R N 0.642 121.339 120.500 0.328 0.000 2.211 161 R HA -0.179 4.163 4.340 0.003 0.000 0.240 161 R C 1.959 178.337 176.300 0.131 0.000 1.144 161 R CA 1.823 58.047 56.100 0.206 0.000 0.992 161 R CB -0.420 29.961 30.300 0.136 0.000 0.869 161 R HN 0.393 nan 8.270 nan 0.000 0.462 162 T N -2.704 111.882 114.554 0.054 0.000 3.007 162 T HA -0.087 4.265 4.350 0.003 0.000 0.270 162 T C 1.422 176.051 174.700 -0.119 0.000 1.107 162 T CA 0.794 62.846 62.100 -0.081 0.000 1.118 162 T CB -0.319 68.430 68.868 -0.198 0.000 0.889 162 T HN 0.239 nan 8.240 nan 0.000 0.506 163 F N 1.975 121.986 119.950 0.102 0.000 2.811 163 F HA 0.491 5.020 4.527 0.002 0.000 0.301 163 F C 1.673 177.494 175.800 0.036 0.000 1.151 163 F CA -0.430 57.605 58.000 0.059 0.000 1.412 163 F CB -0.107 38.916 39.000 0.039 0.000 1.113 163 F HN 0.242 nan 8.300 nan 0.000 0.579 164 A N 0.792 123.726 122.820 0.190 0.000 2.327 164 A HA 0.700 5.022 4.320 0.003 0.000 0.283 164 A C 0.026 177.658 177.584 0.081 0.000 1.127 164 A CA -0.061 52.051 52.037 0.125 0.000 0.810 164 A CB 0.572 19.637 19.000 0.109 0.000 1.066 164 A HN 0.125 nan 8.150 nan 0.000 0.492 165 K N 0.000 120.437 120.400 0.061 0.000 2.780 165 K HA 0.000 4.322 4.320 0.003 0.000 0.191 165 K CA 0.000 56.311 56.287 0.040 0.000 0.838 165 K CB 0.000 32.521 32.500 0.035 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543