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 2gtc_1_E DATA FIRST_RESID 2 DATA SEQUENCE IVTTTSGIQG KEIIEYIDIV NGEAIXGANI VRDLFASVRD VVGGRAGSYE DATA SEQUENCE SKLKEARDIA XDEXKELAKQ KGANAIVGVD VDYEVVRDGX LXVAVSGTAV DATA SEQUENCE RI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.113 176.117 -0.006 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 2 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 3 V N 1.833 121.746 119.914 -0.003 0.000 2.604 3 V HA 0.944 5.064 4.120 -0.000 0.000 0.305 3 V C -0.485 175.610 176.094 0.002 0.000 1.043 3 V CA -0.341 61.958 62.300 -0.001 0.000 0.888 3 V CB 1.795 33.618 31.823 -0.001 0.000 0.995 3 V HN 0.783 nan 8.190 nan 0.000 0.429 4 T N 1.733 116.289 114.554 0.004 0.000 2.993 4 T HA 0.433 4.783 4.350 -0.000 0.000 0.312 4 T C 0.767 175.473 174.700 0.010 0.000 1.115 4 T CA 0.369 62.473 62.100 0.007 0.000 1.027 4 T CB 1.801 70.673 68.868 0.007 0.000 1.116 4 T HN 1.297 nan 8.240 nan 0.000 0.464 5 T N 0.815 115.376 114.554 0.011 0.000 3.215 5 T HA 0.167 4.516 4.350 -0.000 0.000 0.254 5 T C 0.918 175.627 174.700 0.015 0.000 1.149 5 T CA 0.512 62.619 62.100 0.012 0.000 1.042 5 T CB -0.830 68.046 68.868 0.013 0.000 0.966 5 T HN 0.764 nan 8.240 nan 0.000 0.534 6 T N -1.734 112.829 114.554 0.016 0.000 2.929 6 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 6 T C 1.127 175.842 174.700 0.025 0.000 1.014 6 T CA -0.449 61.662 62.100 0.019 0.000 1.051 6 T CB 1.800 70.678 68.868 0.016 0.000 1.028 6 T HN -0.008 nan 8.240 nan 0.000 0.485 7 S N 0.945 116.663 115.700 0.029 0.000 2.507 7 S HA 0.278 4.747 4.470 -0.000 0.000 0.235 7 S C 0.872 175.506 174.600 0.056 0.000 0.988 7 S CA 0.686 58.912 58.200 0.043 0.000 0.944 7 S CB -0.944 62.277 63.200 0.036 0.000 0.762 7 S HN 1.175 nan 8.310 nan 0.000 0.526 8 G N -0.310 108.513 108.800 0.039 0.000 2.645 8 G HA2 0.598 4.558 3.960 -0.000 0.000 0.292 8 G HA3 0.598 4.558 3.960 -0.000 0.000 0.292 8 G C -1.771 173.139 174.900 0.016 0.000 1.415 8 G CA -0.839 44.282 45.100 0.035 0.000 0.785 8 G HN 0.244 nan 8.290 nan 0.000 0.483 9 I N 0.694 121.267 120.570 0.006 0.000 2.418 9 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 9 I C -0.046 176.071 176.117 0.000 0.000 1.008 9 I CA -0.523 60.777 61.300 -0.001 0.000 1.104 9 I CB 2.136 40.130 38.000 -0.011 0.000 1.264 9 I HN 0.339 nan 8.210 nan 0.000 0.438 10 Q N 4.159 123.960 119.800 0.002 0.000 2.296 10 Q HA 0.340 4.680 4.340 -0.000 0.000 0.262 10 Q C 1.092 177.092 176.000 -0.000 0.000 0.981 10 Q CA 0.688 56.492 55.803 0.003 0.000 0.905 10 Q CB 1.069 29.809 28.738 0.004 0.000 1.186 10 Q HN 1.024 nan 8.270 nan 0.000 0.399 11 G N 3.131 111.930 108.800 -0.000 0.000 2.253 11 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 11 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 11 G C -0.050 174.846 174.900 -0.006 0.000 0.998 11 G CA -0.092 45.006 45.100 -0.002 0.000 0.621 11 G HN 0.506 nan 8.290 nan 0.000 0.524 12 K N 1.571 121.966 120.400 -0.010 0.000 2.527 12 K HA 0.469 4.789 4.320 -0.000 0.000 0.240 12 K C 0.024 176.611 176.600 -0.023 0.000 0.989 12 K CA -0.436 55.841 56.287 -0.017 0.000 0.985 12 K CB 1.208 33.696 32.500 -0.020 0.000 1.221 12 K HN 0.578 nan 8.250 nan 0.000 0.458 13 E N 2.302 122.490 120.200 -0.020 0.000 2.392 13 E HA 0.145 4.495 4.350 -0.000 0.000 0.259 13 E C -0.489 176.078 176.600 -0.056 0.000 1.108 13 E CA -0.339 56.047 56.400 -0.023 0.000 0.916 13 E CB 0.675 30.371 29.700 -0.006 0.000 0.989 13 E HN 0.347 nan 8.360 nan 0.000 0.432 14 I N 3.117 123.637 120.570 -0.083 0.000 2.337 14 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 14 I C 0.444 176.448 176.117 -0.188 0.000 1.046 14 I CA -0.276 60.902 61.300 -0.204 0.000 1.324 14 I CB 0.541 38.289 38.000 -0.419 0.000 1.409 14 I HN 0.642 nan 8.210 nan 0.000 0.494 15 I N 4.484 124.958 120.570 -0.159 0.000 2.277 15 I HA -0.025 4.145 4.170 -0.000 0.000 0.243 15 I C 1.052 177.102 176.117 -0.111 0.000 1.094 15 I CA 1.294 62.534 61.300 -0.100 0.000 1.393 15 I CB -0.006 37.955 38.000 -0.066 0.000 1.078 15 I HN 0.570 nan 8.210 nan 0.000 0.417 16 E N -0.768 119.321 120.200 -0.184 0.000 2.290 16 E HA 0.225 4.575 4.350 -0.000 0.000 0.274 16 E C -1.520 174.931 176.600 -0.249 0.000 0.889 16 E CA -0.679 55.642 56.400 -0.132 0.000 0.760 16 E CB 1.217 30.888 29.700 -0.049 0.000 1.206 16 E HN 0.034 nan 8.360 nan 0.000 0.419 17 Y N 4.756 125.055 120.300 -0.002 0.000 2.535 17 Y HA 0.206 4.756 4.550 -0.001 0.000 0.349 17 Y C 1.054 176.953 175.900 -0.002 0.000 0.992 17 Y CA -0.192 57.907 58.100 -0.002 0.000 1.248 17 Y CB 0.351 38.810 38.460 -0.002 0.000 1.124 17 Y HN 0.525 nan 8.280 nan 0.000 0.520 18 I N 0.755 121.376 120.570 0.084 0.000 2.201 18 I HA -0.043 4.127 4.170 -0.000 0.000 0.233 18 I C 0.403 176.556 176.117 0.059 0.000 1.067 18 I CA 1.120 62.451 61.300 0.052 0.000 1.354 18 I CB 0.252 38.262 38.000 0.016 0.000 1.108 18 I HN 0.456 nan 8.210 nan 0.000 0.411 19 D N -1.325 119.108 120.400 0.054 0.000 2.639 19 D HA 0.394 5.034 4.640 -0.000 0.000 0.271 19 D C -1.103 175.222 176.300 0.042 0.000 1.254 19 D CA -0.604 53.422 54.000 0.044 0.000 0.810 19 D CB 1.543 42.359 40.800 0.026 0.000 1.351 19 D HN -0.053 nan 8.370 nan 0.000 0.427 20 I N 1.663 122.252 120.570 0.031 0.000 2.452 20 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 20 I C 0.396 176.521 176.117 0.014 0.000 1.079 20 I CA -0.389 60.924 61.300 0.023 0.000 1.387 20 I CB 0.632 38.641 38.000 0.014 0.000 1.404 20 I HN 0.142 nan 8.210 nan 0.000 0.522 21 V N 4.062 123.983 119.914 0.011 0.000 2.834 21 V HA 0.631 4.751 4.120 -0.000 0.000 0.313 21 V C -0.263 175.830 176.094 -0.002 0.000 1.060 21 V CA -0.738 61.564 62.300 0.004 0.000 0.989 21 V CB 1.745 33.570 31.823 0.004 0.000 1.041 21 V HN 0.725 nan 8.190 nan 0.000 0.459 22 N N 0.729 119.426 118.700 -0.006 0.000 2.416 22 N HA 0.766 5.506 4.740 -0.000 0.000 0.276 22 N C -0.637 174.865 175.510 -0.013 0.000 1.261 22 N CA -0.210 52.833 53.050 -0.012 0.000 0.790 22 N CB 2.700 41.179 38.487 -0.012 0.000 1.554 22 N HN 1.180 nan 8.380 nan 0.000 0.481 23 G N 0.274 109.062 108.800 -0.019 0.000 2.718 23 G HA2 0.615 4.575 3.960 -0.000 0.000 0.295 23 G HA3 0.615 4.575 3.960 -0.000 0.000 0.295 23 G C -1.540 173.346 174.900 -0.024 0.000 1.421 23 G CA -0.367 44.723 45.100 -0.017 0.000 0.902 23 G HN 0.476 nan 8.290 nan 0.000 0.501 24 E N -0.869 119.320 120.200 -0.017 0.000 2.449 24 E HA 0.855 5.205 4.350 -0.000 0.000 0.278 24 E C -0.548 176.048 176.600 -0.006 0.000 0.992 24 E CA -0.758 55.631 56.400 -0.018 0.000 0.807 24 E CB 2.234 31.923 29.700 -0.017 0.000 1.350 24 E HN 1.261 nan 8.360 nan 0.000 0.462 25 A N 0.602 123.422 122.820 -0.000 0.000 2.555 25 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 25 A C -1.274 176.321 177.584 0.018 0.000 1.060 25 A CA -0.600 51.445 52.037 0.013 0.000 0.710 25 A CB 0.643 19.657 19.000 0.023 0.000 1.282 25 A HN 0.495 nan 8.150 nan 0.000 0.399 29 A N 0.943 123.755 122.820 -0.013 0.000 1.873 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 29 A C 1.377 178.963 177.584 0.003 0.000 1.193 29 A CA 1.846 53.873 52.037 -0.017 0.000 0.629 29 A CB -0.735 18.257 19.000 -0.014 0.000 0.826 29 A HN 0.874 nan 8.150 nan 0.000 0.447 30 N N -0.326 118.383 118.700 0.014 0.000 2.406 30 N HA 0.316 5.056 4.740 -0.000 0.000 0.265 30 N C 0.463 176.000 175.510 0.045 0.000 1.203 30 N CA 0.351 53.418 53.050 0.028 0.000 0.945 30 N CB 0.235 38.735 38.487 0.023 0.000 1.165 30 N HN 0.344 nan 8.380 nan 0.000 0.485 31 I N 1.915 122.527 120.570 0.071 0.000 4.930 31 I HA -0.299 3.870 4.170 -0.000 0.000 0.238 31 I C 1.244 177.481 176.117 0.199 0.000 0.516 31 I CA 0.400 61.770 61.300 0.118 0.000 1.558 31 I CB -1.358 36.705 38.000 0.104 0.000 3.359 31 I HN 0.302 nan 8.210 nan 0.000 1.060 32 V N 2.734 122.712 119.914 0.105 0.000 2.270 32 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 32 V C 2.501 178.660 176.094 0.109 0.000 1.043 32 V CA 2.603 64.914 62.300 0.018 0.000 1.014 32 V CB -0.682 31.012 31.823 -0.216 0.000 0.645 32 V HN 0.343 nan 8.190 nan 0.000 0.447 33 R N -0.154 120.379 120.500 0.054 0.000 2.148 33 R HA -0.173 4.167 4.340 -0.000 0.000 0.227 33 R C 1.918 178.268 176.300 0.083 0.000 1.103 33 R CA 1.927 58.059 56.100 0.054 0.000 0.983 33 R CB -0.518 29.797 30.300 0.025 0.000 0.874 33 R HN 0.601 nan 8.270 nan 0.000 0.451 34 D N -0.082 120.379 120.400 0.103 0.000 2.106 34 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 34 D C 1.972 178.336 176.300 0.107 0.000 0.977 34 D CA 1.101 55.155 54.000 0.091 0.000 0.844 34 D CB 0.054 40.902 40.800 0.080 0.000 1.002 34 D HN 0.191 nan 8.370 nan 0.000 0.461 35 L N -1.056 120.268 121.223 0.169 0.000 2.408 35 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 35 L C 1.658 178.562 176.870 0.056 0.000 1.081 35 L CA 0.080 54.986 54.840 0.111 0.000 0.840 35 L CB 0.027 42.139 42.059 0.090 0.000 1.002 35 L HN 0.002 nan 8.230 nan 0.000 0.468 36 F N -0.210 119.749 119.950 0.015 0.000 2.512 36 F HA 0.077 4.604 4.527 -0.000 0.000 0.296 36 F C 2.399 178.127 175.800 -0.120 0.000 1.110 36 F CA 0.674 58.613 58.000 -0.101 0.000 1.446 36 F CB -0.435 38.496 39.000 -0.115 0.000 1.092 36 F HN -0.040 nan 8.300 nan 0.000 0.554 37 A N -0.612 122.274 122.820 0.109 0.000 2.168 37 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 37 A C 1.587 179.178 177.584 0.012 0.000 1.152 37 A CA 0.406 52.468 52.037 0.042 0.000 0.716 37 A CB -0.758 18.268 19.000 0.043 0.000 0.794 37 A HN 0.209 nan 8.150 nan 0.000 0.465 38 S N -1.101 114.605 115.700 0.010 0.000 2.617 38 S HA 0.388 4.858 4.470 -0.000 0.000 0.255 38 S C 0.152 174.743 174.600 -0.016 0.000 1.318 38 S CA 0.235 58.438 58.200 0.005 0.000 0.978 38 S CB 0.460 63.673 63.200 0.022 0.000 0.961 38 S HN 1.025 nan 8.310 nan 0.000 0.582 39 V N 1.161 121.076 119.914 0.002 0.000 3.379 39 V HA -0.121 3.999 4.120 -0.000 0.000 0.484 39 V C 0.355 176.444 176.094 -0.009 0.000 0.682 39 V CA -0.026 62.273 62.300 -0.001 0.000 2.029 39 V CB -0.622 31.188 31.823 -0.021 0.000 2.475 39 V HN 0.913 nan 8.190 nan 0.000 0.502 40 R N 1.901 122.399 120.500 -0.002 0.000 2.335 40 R HA 0.277 4.617 4.340 -0.000 0.000 0.210 40 R C 0.674 176.972 176.300 -0.005 0.000 0.892 40 R CA 1.039 57.137 56.100 -0.004 0.000 1.048 40 R CB 0.194 30.494 30.300 -0.001 0.000 1.067 40 R HN 0.951 nan 8.270 nan 0.000 0.524 41 D N -1.364 119.034 120.400 -0.004 0.000 2.906 41 D HA 0.165 4.805 4.640 -0.000 0.000 0.162 41 D C -1.014 175.283 176.300 -0.004 0.000 1.360 41 D CA 0.011 54.009 54.000 -0.003 0.000 1.565 41 D CB 0.893 41.693 40.800 0.000 0.000 1.429 41 D HN -0.219 nan 8.370 nan 0.000 0.185 42 V N 1.487 121.403 119.914 0.003 0.000 2.524 42 V HA 0.598 4.718 4.120 -0.000 0.000 0.297 42 V C -0.974 175.134 176.094 0.023 0.000 1.035 42 V CA -0.711 61.593 62.300 0.007 0.000 0.867 42 V CB 1.710 33.537 31.823 0.007 0.000 1.004 42 V HN 0.290 nan 8.190 nan 0.000 0.426 43 V N 3.669 123.610 119.914 0.044 0.000 2.638 43 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 43 V C 0.716 176.893 176.094 0.139 0.000 1.052 43 V CA -0.226 62.120 62.300 0.077 0.000 0.885 43 V CB 2.125 34.003 31.823 0.092 0.000 0.999 43 V HN 0.899 nan 8.190 nan 0.000 0.424 44 G N 2.331 111.182 108.800 0.086 0.000 2.588 44 G HA2 0.464 4.424 3.960 -0.000 0.000 0.281 44 G HA3 0.464 4.424 3.960 -0.000 0.000 0.281 44 G C 1.066 175.958 174.900 -0.013 0.000 1.236 44 G CA 0.213 45.358 45.100 0.076 0.000 0.969 44 G HN 0.992 nan 8.290 nan 0.000 0.504 45 G N -0.451 108.292 108.800 -0.096 0.000 2.403 45 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 45 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 45 G C 1.778 176.529 174.900 -0.248 0.000 1.154 45 G CA 0.920 45.813 45.100 -0.346 0.000 0.784 45 G HN 0.724 nan 8.290 nan 0.000 0.538 46 R N 0.835 121.259 120.500 -0.127 0.000 2.134 46 R HA -0.027 4.313 4.340 -0.000 0.000 0.248 46 R C 1.456 177.699 176.300 -0.096 0.000 1.143 46 R CA 1.611 57.658 56.100 -0.089 0.000 0.957 46 R CB -0.574 29.697 30.300 -0.049 0.000 0.867 46 R HN 0.277 nan 8.270 nan 0.000 0.441 47 A N 1.004 123.768 122.820 -0.092 0.000 3.248 47 A HA 0.583 4.903 4.320 -0.000 0.000 0.315 47 A C -0.088 177.442 177.584 -0.090 0.000 0.974 47 A CA -0.216 51.776 52.037 -0.076 0.000 0.939 47 A CB 0.749 19.724 19.000 -0.040 0.000 1.061 47 A HN 0.483 nan 8.150 nan 0.000 0.481 48 G N -1.063 107.633 108.800 -0.174 0.000 3.247 48 G HA2 0.533 4.493 3.960 -0.000 0.000 0.199 48 G HA3 0.533 4.493 3.960 -0.000 0.000 0.199 48 G C 0.283 175.061 174.900 -0.203 0.000 1.172 48 G CA 0.437 45.414 45.100 -0.205 0.000 0.844 48 G HN 0.303 nan 8.290 nan 0.000 0.619 49 S N -1.784 113.772 115.700 -0.240 0.000 2.612 49 S HA 0.101 4.571 4.470 -0.000 0.000 0.278 49 S C 1.465 175.936 174.600 -0.216 0.000 1.082 49 S CA 0.249 58.353 58.200 -0.160 0.000 1.185 49 S CB 0.005 63.173 63.200 -0.053 0.000 1.077 49 S HN 0.624 nan 8.310 nan 0.000 0.585 50 Y N 1.419 121.510 120.300 -0.348 0.000 2.420 50 Y HA 0.378 4.928 4.550 -0.000 0.000 0.292 50 Y C 2.004 177.631 175.900 -0.454 0.000 1.119 50 Y CA 0.829 58.524 58.100 -0.675 0.000 1.229 50 Y CB -0.417 37.206 38.460 -1.395 0.000 1.026 50 Y HN 0.034 nan 8.280 nan 0.000 0.554 51 E N 1.644 121.345 120.200 -0.832 0.000 2.038 51 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 51 E C 2.363 178.858 176.600 -0.175 0.000 1.000 51 E CA 1.880 58.004 56.400 -0.460 0.000 0.803 51 E CB -0.275 29.119 29.700 -0.510 0.000 0.750 51 E HN 0.645 nan 8.360 nan 0.000 0.448 52 S N 0.868 116.463 115.700 -0.174 0.000 2.381 52 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 52 S C 1.896 176.492 174.600 -0.006 0.000 1.052 52 S CA 1.409 59.564 58.200 -0.075 0.000 1.068 52 S CB -0.310 62.846 63.200 -0.073 0.000 0.918 52 S HN 0.108 nan 8.310 nan 0.000 0.448 53 K N 0.664 121.079 120.400 0.025 0.000 2.062 53 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 53 K C 2.206 178.912 176.600 0.177 0.000 1.051 53 K CA 0.892 57.247 56.287 0.114 0.000 0.941 53 K CB -0.762 31.845 32.500 0.179 0.000 0.719 53 K HN 0.408 nan 8.250 nan 0.000 0.440 54 L N 2.101 123.465 121.223 0.236 0.000 2.017 54 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 54 L C 2.373 179.355 176.870 0.188 0.000 1.073 54 L CA 1.833 56.851 54.840 0.296 0.000 0.745 54 L CB -0.325 41.966 42.059 0.385 0.000 0.894 54 L HN 0.033 nan 8.230 nan 0.000 0.432 55 K N -0.592 119.874 120.400 0.111 0.000 2.097 55 K HA -0.251 4.068 4.320 -0.000 0.000 0.206 55 K C 2.120 178.759 176.600 0.066 0.000 1.049 55 K CA 1.704 58.036 56.287 0.076 0.000 0.933 55 K CB -0.096 32.420 32.500 0.028 0.000 0.717 55 K HN 0.514 nan 8.250 nan 0.000 0.442 56 E N -0.082 120.155 120.200 0.063 0.000 2.077 56 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 56 E C 1.760 178.397 176.600 0.061 0.000 0.989 56 E CA 1.081 57.512 56.400 0.053 0.000 0.800 56 E CB -0.061 29.669 29.700 0.050 0.000 0.746 56 E HN 0.373 nan 8.360 nan 0.000 0.452 57 A N 1.282 124.154 122.820 0.087 0.000 1.898 57 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 57 A C 2.190 179.814 177.584 0.067 0.000 1.181 57 A CA 1.529 53.615 52.037 0.082 0.000 0.620 57 A CB -0.499 18.568 19.000 0.112 0.000 0.819 57 A HN 0.191 nan 8.150 nan 0.000 0.442 58 R N -0.380 120.172 120.500 0.087 0.000 2.075 58 R HA -0.146 4.193 4.340 -0.000 0.000 0.232 58 R C 1.374 177.693 176.300 0.032 0.000 1.126 58 R CA 1.764 57.901 56.100 0.061 0.000 0.963 58 R CB -0.276 30.086 30.300 0.103 0.000 0.858 58 R HN 0.427 nan 8.270 nan 0.000 0.435 59 D N 0.258 120.681 120.400 0.037 0.000 2.178 59 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 59 D C 1.820 178.130 176.300 0.017 0.000 0.980 59 D CA 1.074 55.088 54.000 0.024 0.000 0.842 59 D CB -0.054 40.761 40.800 0.024 0.000 0.948 59 D HN 0.326 nan 8.370 nan 0.000 0.472 60 I N 1.100 121.682 120.570 0.020 0.000 2.202 60 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 60 I C 1.535 177.656 176.117 0.007 0.000 1.091 60 I CA 0.373 61.681 61.300 0.015 0.000 1.368 60 I CB -0.324 37.687 38.000 0.019 0.000 1.058 60 I HN -0.086 nan 8.210 nan 0.000 0.410 67 E N 1.871 122.070 120.200 -0.003 0.000 2.058 67 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 67 E C 1.896 178.495 176.600 -0.002 0.000 0.997 67 E CA 1.454 57.852 56.400 -0.002 0.000 0.801 67 E CB 0.051 29.750 29.700 -0.001 0.000 0.746 67 E HN 0.148 nan 8.360 nan 0.000 0.450 68 L N 0.681 121.903 121.223 -0.002 0.000 2.046 68 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 68 L C 2.275 179.145 176.870 -0.001 0.000 1.077 68 L CA 2.160 56.999 54.840 -0.001 0.000 0.747 68 L CB -0.689 41.370 42.059 -0.001 0.000 0.896 68 L HN 0.256 nan 8.230 nan 0.000 0.432 69 A N -0.814 122.005 122.820 -0.002 0.000 1.877 69 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 69 A C 2.326 179.907 177.584 -0.005 0.000 1.186 69 A CA 1.780 53.815 52.037 -0.003 0.000 0.620 69 A CB -0.519 18.478 19.000 -0.004 0.000 0.822 69 A HN 0.443 nan 8.150 nan 0.000 0.443 70 K N -0.573 119.823 120.400 -0.005 0.000 2.032 70 K HA -0.278 4.041 4.320 -0.000 0.000 0.218 70 K C 2.336 178.933 176.600 -0.005 0.000 1.054 70 K CA 2.183 58.467 56.287 -0.006 0.000 0.941 70 K CB -0.355 32.142 32.500 -0.004 0.000 0.720 70 K HN 0.629 nan 8.250 nan 0.000 0.449 71 Q N 0.479 120.277 119.800 -0.003 0.000 2.112 71 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 71 Q C 1.719 177.718 176.000 -0.002 0.000 0.987 71 Q CA 1.549 57.350 55.803 -0.002 0.000 0.858 71 Q CB -0.062 28.675 28.738 -0.001 0.000 0.905 71 Q HN 0.285 nan 8.270 nan 0.000 0.420 72 K N -0.995 119.404 120.400 -0.002 0.000 2.525 72 K HA 0.029 4.348 4.320 -0.000 0.000 0.192 72 K C 0.929 177.526 176.600 -0.004 0.000 1.029 72 K CA 0.538 56.825 56.287 -0.001 0.000 1.029 72 K CB 0.405 32.906 32.500 0.002 0.000 0.814 72 K HN 0.386 nan 8.250 nan 0.000 0.503 73 G N 0.970 109.766 108.800 -0.006 0.000 2.157 73 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.239 73 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.239 73 G C 0.226 175.117 174.900 -0.015 0.000 0.982 73 G CA 0.015 45.109 45.100 -0.010 0.000 0.650 73 G HN 0.468 nan 8.290 nan 0.000 0.527 74 A N 0.442 123.252 122.820 -0.015 0.000 2.386 74 A HA 0.592 4.912 4.320 -0.000 0.000 0.248 74 A C 1.180 178.751 177.584 -0.022 0.000 1.082 74 A CA 0.759 52.783 52.037 -0.022 0.000 0.789 74 A CB 0.259 19.248 19.000 -0.018 0.000 1.025 74 A HN 1.124 nan 8.150 nan 0.000 0.490 75 N N -0.019 118.663 118.700 -0.029 0.000 2.160 75 N HA 0.397 5.136 4.740 -0.000 0.000 0.226 75 N C -0.439 175.055 175.510 -0.026 0.000 1.256 75 N CA 0.659 53.694 53.050 -0.025 0.000 0.890 75 N CB 0.812 39.284 38.487 -0.025 0.000 1.116 75 N HN 0.883 nan 8.380 nan 0.000 0.517 76 A N 0.429 123.231 122.820 -0.031 0.000 2.604 76 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 76 A C -1.651 175.919 177.584 -0.023 0.000 1.067 76 A CA -0.671 51.349 52.037 -0.027 0.000 0.683 76 A CB 1.068 20.046 19.000 -0.036 0.000 1.281 76 A HN 0.138 nan 8.150 nan 0.000 0.407 77 I N 1.672 122.234 120.570 -0.013 0.000 2.418 77 I HA 0.558 4.728 4.170 -0.000 0.000 0.287 77 I C -0.036 176.083 176.117 0.003 0.000 1.008 77 I CA -0.971 60.327 61.300 -0.004 0.000 1.104 77 I CB 1.934 39.934 38.000 -0.001 0.000 1.264 77 I HN 0.623 nan 8.210 nan 0.000 0.438 78 V N 1.780 121.702 119.914 0.013 0.000 3.096 78 V HA 0.904 5.024 4.120 -0.000 0.000 0.319 78 V C 0.850 176.964 176.094 0.034 0.000 1.103 78 V CA -0.392 61.923 62.300 0.024 0.000 1.016 78 V CB 1.240 33.083 31.823 0.034 0.000 1.090 78 V HN 1.048 nan 8.190 nan 0.000 0.449 79 G N 0.678 109.498 108.800 0.032 0.000 2.323 79 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.292 79 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.292 79 G C -0.108 174.802 174.900 0.018 0.000 1.040 79 G CA 0.261 45.379 45.100 0.029 0.000 0.942 79 G HN 1.245 nan 8.290 nan 0.000 0.506 80 V N 0.209 120.130 119.914 0.012 0.000 2.583 80 V HA 0.473 4.592 4.120 -0.000 0.000 0.287 80 V C 0.357 176.449 176.094 -0.003 0.000 1.051 80 V CA -0.036 62.265 62.300 0.002 0.000 1.010 80 V CB 1.750 33.573 31.823 -0.000 0.000 0.988 80 V HN 0.460 nan 8.190 nan 0.000 0.478 81 D N 3.050 123.442 120.400 -0.014 0.000 2.505 81 D HA 0.527 5.166 4.640 -0.000 0.000 0.249 81 D C -0.984 175.285 176.300 -0.053 0.000 1.082 81 D CA -0.217 53.770 54.000 -0.023 0.000 0.839 81 D CB 2.109 42.897 40.800 -0.020 0.000 1.317 81 D HN 0.251 nan 8.370 nan 0.000 0.497 82 V N 4.062 123.935 119.914 -0.069 0.000 2.313 82 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 82 V C -0.296 175.665 176.094 -0.222 0.000 1.017 82 V CA -0.718 61.488 62.300 -0.156 0.000 0.823 82 V CB 0.964 32.710 31.823 -0.129 0.000 1.010 82 V HN 0.637 nan 8.190 nan 0.000 0.443 83 D N 3.276 123.508 120.400 -0.280 0.000 2.414 83 D HA 0.631 5.271 4.640 -0.000 0.000 0.241 83 D C -1.201 174.838 176.300 -0.435 0.000 1.008 83 D CA -0.677 53.171 54.000 -0.253 0.000 1.001 83 D CB 1.638 42.398 40.800 -0.067 0.000 1.277 83 D HN 0.309 nan 8.370 nan 0.000 0.538 84 Y N -0.872 119.432 120.300 0.007 0.000 2.462 84 Y HA 0.505 5.055 4.550 0.000 0.000 0.346 84 Y C -0.363 175.530 175.900 -0.012 0.000 0.976 84 Y CA -0.941 57.159 58.100 -0.000 0.000 1.044 84 Y CB 2.394 40.858 38.460 0.006 0.000 1.230 84 Y HN 0.193 nan 8.280 nan 0.000 0.455 85 E N 2.364 122.639 120.200 0.124 0.000 2.265 85 E HA 0.277 4.626 4.350 -0.000 0.000 0.262 85 E C -1.268 175.347 176.600 0.025 0.000 0.889 85 E CA -0.641 55.791 56.400 0.053 0.000 0.789 85 E CB 2.506 32.219 29.700 0.021 0.000 1.221 85 E HN 0.383 nan 8.360 nan 0.000 0.414 86 V N 4.050 123.968 119.914 0.006 0.000 2.287 86 V HA -0.022 4.097 4.120 -0.000 0.000 0.246 86 V C 1.694 177.775 176.094 -0.021 0.000 1.165 86 V CA 0.045 62.330 62.300 -0.026 0.000 1.088 86 V CB -0.302 31.499 31.823 -0.037 0.000 1.242 86 V HN 0.546 nan 8.190 nan 0.000 0.497 87 V N 1.662 121.563 119.914 -0.021 0.000 2.626 87 V HA 0.053 4.173 4.120 -0.000 0.000 0.252 87 V C 1.238 177.321 176.094 -0.018 0.000 1.067 87 V CA 1.233 63.523 62.300 -0.016 0.000 1.081 87 V CB -0.648 31.167 31.823 -0.013 0.000 0.686 87 V HN 0.710 nan 8.190 nan 0.000 0.468 88 R N -0.324 120.161 120.500 -0.025 0.000 3.288 88 R HA 0.262 4.602 4.340 -0.000 0.000 0.245 88 R C 0.713 176.996 176.300 -0.029 0.000 1.436 88 R CA 0.032 56.118 56.100 -0.023 0.000 1.036 88 R CB 0.894 31.181 30.300 -0.021 0.000 1.500 88 R HN 0.194 nan 8.270 nan 0.000 0.493 89 D N 0.314 120.699 120.400 -0.026 0.000 2.084 89 D HA -0.045 4.594 4.640 -0.000 0.000 0.194 89 D C 1.058 177.333 176.300 -0.043 0.000 0.990 89 D CA 1.224 55.207 54.000 -0.029 0.000 0.826 89 D CB -0.800 39.987 40.800 -0.022 0.000 0.971 89 D HN 0.556 nan 8.370 nan 0.000 0.453 95 A N 6.127 128.850 122.820 -0.162 0.000 2.318 95 A HA 0.927 5.247 4.320 -0.000 0.000 0.317 95 A C -0.544 176.962 177.584 -0.131 0.000 1.159 95 A CA -0.080 51.891 52.037 -0.110 0.000 0.799 95 A CB 1.787 20.743 19.000 -0.074 0.000 1.194 95 A HN 2.089 nan 8.150 nan 0.000 0.479 96 V N 1.240 121.101 119.914 -0.089 0.000 2.513 96 V HA 0.933 5.053 4.120 -0.000 0.000 0.299 96 V C -0.116 175.951 176.094 -0.046 0.000 1.035 96 V CA -0.079 62.177 62.300 -0.074 0.000 0.889 96 V CB 1.055 32.842 31.823 -0.060 0.000 0.988 96 V HN 1.263 nan 8.190 nan 0.000 0.440 97 S N 2.365 118.043 115.700 -0.037 0.000 2.632 97 S HA 1.062 5.532 4.470 -0.000 0.000 0.289 97 S C -0.076 174.517 174.600 -0.011 0.000 1.115 97 S CA -0.239 57.948 58.200 -0.021 0.000 0.889 97 S CB 1.743 64.932 63.200 -0.018 0.000 1.116 97 S HN 2.203 nan 8.310 nan 0.000 0.486 98 G N -0.151 108.648 108.800 -0.000 0.000 2.328 98 G HA2 0.492 4.451 3.960 -0.000 0.000 0.295 98 G HA3 0.492 4.451 3.960 -0.000 0.000 0.295 98 G C -1.640 173.273 174.900 0.022 0.000 1.413 98 G CA -0.692 44.414 45.100 0.010 0.000 0.817 98 G HN 0.781 nan 8.290 nan 0.000 0.546 99 T N 1.183 115.759 114.554 0.038 0.000 2.770 99 T HA 0.630 4.980 4.350 -0.000 0.000 0.297 99 T C 0.560 175.287 174.700 0.046 0.000 0.997 99 T CA 0.416 62.553 62.100 0.062 0.000 0.949 99 T CB 1.169 70.106 68.868 0.116 0.000 0.941 99 T HN 1.277 nan 8.240 nan 0.000 0.457 100 A N 3.775 126.615 122.820 0.033 0.000 2.491 100 A HA 0.524 4.844 4.320 -0.000 0.000 0.261 100 A C 0.083 177.663 177.584 -0.006 0.000 1.101 100 A CA -0.161 51.882 52.037 0.010 0.000 0.772 100 A CB 0.018 19.023 19.000 0.009 0.000 1.043 100 A HN 0.684 nan 8.150 nan 0.000 0.501 101 V N 3.721 123.609 119.914 -0.044 0.000 2.876 101 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 101 V C 0.062 176.094 176.094 -0.103 0.000 1.085 101 V CA -0.774 61.457 62.300 -0.115 0.000 0.945 101 V CB 2.158 33.888 31.823 -0.155 0.000 1.017 101 V HN 0.974 nan 8.190 nan 0.000 0.428 102 R N 4.214 124.636 120.500 -0.130 0.000 2.343 102 R HA 0.690 5.030 4.340 -0.000 0.000 0.320 102 R C -0.578 175.654 176.300 -0.113 0.000 0.956 102 R CA -0.382 55.660 56.100 -0.096 0.000 0.836 102 R CB 1.239 31.497 30.300 -0.069 0.000 1.151 102 R HN 0.805 nan 8.270 nan 0.000 0.450 103 I N 0.000 120.520 120.570 -0.084 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 103 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494