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 3bey_1_E DATA FIRST_RESID 9 DATA SEQUENCE LEELPEVAES FKNFREAVRS EGKLTEREKL LISVACSVAV RCDACTRRHA DATA SEQUENCE EEALEAGITE GELAEAAAVA ALIRAGSAXN TASAIFR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.876 176.870 0.010 0.000 1.165 9 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 9 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 10 E N 0.263 120.471 120.200 0.014 0.000 2.208 10 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 10 E C 1.230 177.836 176.600 0.010 0.000 1.014 10 E CA 1.788 58.197 56.400 0.015 0.000 0.819 10 E CB -0.156 29.551 29.700 0.012 0.000 0.735 10 E HN 0.671 nan 8.360 nan 0.000 0.469 11 E N 1.763 121.965 120.200 0.003 0.000 2.085 11 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 11 E C 0.927 177.528 176.600 0.002 0.000 0.994 11 E CA 0.895 57.295 56.400 -0.000 0.000 0.801 11 E CB -0.440 29.256 29.700 -0.007 0.000 0.743 11 E HN 0.395 nan 8.360 nan 0.000 0.453 12 L N 3.448 124.672 121.223 0.002 0.000 2.262 12 L HA 0.223 4.563 4.340 -0.000 0.000 0.288 12 L C -1.429 175.451 176.870 0.017 0.000 1.035 12 L CA -2.042 52.801 54.840 0.006 0.000 0.820 12 L CB 1.457 43.516 42.059 -0.000 0.000 1.204 12 L HN -0.096 nan 8.230 nan 0.000 0.424 13 P HA -0.239 nan 4.420 nan 0.000 0.208 13 P C 1.098 178.417 177.300 0.032 0.000 1.189 13 P CA 1.289 64.403 63.100 0.023 0.000 0.931 13 P CB 0.519 32.229 31.700 0.017 0.000 0.783 14 E N -0.166 120.051 120.200 0.028 0.000 2.150 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 14 E C 1.986 178.616 176.600 0.050 0.000 0.985 14 E CA 0.851 57.272 56.400 0.035 0.000 0.814 14 E CB -1.173 28.543 29.700 0.026 0.000 0.752 14 E HN -0.045 nan 8.360 nan 0.000 0.466 15 V N 0.825 120.766 119.914 0.045 0.000 2.261 15 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 15 V C 2.397 178.557 176.094 0.109 0.000 1.047 15 V CA 1.941 64.277 62.300 0.060 0.000 1.015 15 V CB -1.098 30.740 31.823 0.025 0.000 0.642 15 V HN 0.452 nan 8.190 nan 0.000 0.446 16 A N 0.342 123.216 122.820 0.091 0.000 1.877 16 A HA -0.286 4.033 4.320 -0.000 0.000 0.216 16 A C 2.205 179.884 177.584 0.159 0.000 1.186 16 A CA 2.228 54.343 52.037 0.131 0.000 0.620 16 A CB -0.591 18.458 19.000 0.081 0.000 0.822 16 A HN 0.667 nan 8.150 nan 0.000 0.443 17 E N 0.058 120.320 120.200 0.104 0.000 2.038 17 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 17 E C 2.151 178.809 176.600 0.098 0.000 1.000 17 E CA 2.066 58.516 56.400 0.084 0.000 0.803 17 E CB -0.687 29.047 29.700 0.057 0.000 0.750 17 E HN 0.389 nan 8.360 nan 0.000 0.448 18 S N -1.496 114.267 115.700 0.106 0.000 2.382 18 S HA -0.127 4.342 4.470 -0.000 0.000 0.228 18 S C 1.593 176.287 174.600 0.157 0.000 1.027 18 S CA 1.140 59.404 58.200 0.107 0.000 0.991 18 S CB -0.603 62.650 63.200 0.089 0.000 0.823 18 S HN 0.473 nan 8.310 nan 0.000 0.469 19 F N 2.173 122.169 119.950 0.075 0.000 2.128 19 F HA 0.072 4.598 4.527 -0.002 0.000 0.295 19 F C 2.122 178.018 175.800 0.159 0.000 1.100 19 F CA 1.832 59.907 58.000 0.125 0.000 1.260 19 F CB -0.589 38.463 39.000 0.087 0.000 1.009 19 F HN 0.101 nan 8.300 nan 0.000 0.476 20 K N 0.588 121.035 120.400 0.079 0.000 2.074 20 K HA -0.255 4.064 4.320 -0.000 0.000 0.209 20 K C 1.776 178.323 176.600 -0.088 0.000 1.048 20 K CA 2.347 58.622 56.287 -0.020 0.000 0.926 20 K CB -0.460 32.076 32.500 0.060 0.000 0.713 20 K HN 0.454 nan 8.250 nan 0.000 0.444 21 N N -0.925 117.761 118.700 -0.024 0.000 2.188 21 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 21 N C 1.626 177.115 175.510 -0.036 0.000 1.018 21 N CA 1.055 54.093 53.050 -0.019 0.000 0.858 21 N CB -0.184 38.317 38.487 0.024 0.000 0.989 21 N HN 0.183 nan 8.380 nan 0.000 0.426 22 F N 2.309 122.143 119.950 -0.193 0.000 2.134 22 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 22 F C 2.586 178.226 175.800 -0.267 0.000 1.097 22 F CA 1.098 58.973 58.000 -0.209 0.000 1.264 22 F CB -0.015 38.849 39.000 -0.227 0.000 1.001 22 F HN -0.138 nan 8.300 nan 0.000 0.479 23 R N 0.426 120.611 120.500 -0.524 0.000 2.083 23 R HA -0.245 4.095 4.340 -0.000 0.000 0.237 23 R C 2.244 178.329 176.300 -0.358 0.000 1.137 23 R CA 2.063 57.838 56.100 -0.542 0.000 0.951 23 R CB -0.552 29.488 30.300 -0.433 0.000 0.851 23 R HN 0.348 nan 8.270 nan 0.000 0.434 24 E N 0.340 120.399 120.200 -0.236 0.000 2.110 24 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 24 E C 1.674 178.174 176.600 -0.167 0.000 0.988 24 E CA 1.696 58.003 56.400 -0.155 0.000 0.804 24 E CB -0.220 29.423 29.700 -0.095 0.000 0.745 24 E HN 0.453 nan 8.360 nan 0.000 0.458 25 A N -0.025 122.678 122.820 -0.195 0.000 1.877 25 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 25 A C 2.510 179.964 177.584 -0.216 0.000 1.186 25 A CA 1.771 53.706 52.037 -0.169 0.000 0.620 25 A CB -0.862 18.058 19.000 -0.133 0.000 0.822 25 A HN 0.199 nan 8.150 nan 0.000 0.443 26 V N -0.074 119.621 119.914 -0.364 0.000 2.295 26 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 26 V C 2.599 178.566 176.094 -0.213 0.000 1.049 26 V CA 2.198 64.296 62.300 -0.335 0.000 1.024 26 V CB -0.815 30.699 31.823 -0.514 0.000 0.648 26 V HN 0.503 nan 8.190 nan 0.000 0.447 27 R N 0.529 120.908 120.500 -0.202 0.000 2.152 27 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 27 R C 2.264 178.508 176.300 -0.093 0.000 1.117 27 R CA 1.615 57.639 56.100 -0.127 0.000 0.981 27 R CB -0.223 30.014 30.300 -0.105 0.000 0.870 27 R HN 0.705 nan 8.270 nan 0.000 0.451 28 S N -0.311 115.331 115.700 -0.097 0.000 2.524 28 S HA -0.011 4.459 4.470 -0.000 0.000 0.215 28 S C 0.398 174.962 174.600 -0.061 0.000 0.986 28 S CA -0.488 57.671 58.200 -0.068 0.000 0.911 28 S CB 0.309 63.472 63.200 -0.060 0.000 0.805 28 S HN 0.116 nan 8.310 nan 0.000 0.501 29 E N 2.337 122.493 120.200 -0.074 0.000 2.694 29 E HA 0.201 4.551 4.350 -0.000 0.000 0.250 29 E C 1.155 177.729 176.600 -0.044 0.000 0.963 29 E CA 0.686 57.051 56.400 -0.059 0.000 0.949 29 E CB 0.053 29.713 29.700 -0.067 0.000 0.911 29 E HN 0.307 nan 8.360 nan 0.000 0.500 30 G N 4.475 113.255 108.800 -0.033 0.000 2.848 30 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.208 30 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.208 30 G C 0.877 175.763 174.900 -0.023 0.000 1.152 30 G CA 0.115 45.200 45.100 -0.026 0.000 0.789 30 G HN 0.548 nan 8.290 nan 0.000 0.531 31 K N -0.716 119.669 120.400 -0.024 0.000 2.288 31 K HA 0.187 4.507 4.320 -0.000 0.000 0.201 31 K C 0.432 177.020 176.600 -0.020 0.000 1.048 31 K CA 0.369 56.645 56.287 -0.019 0.000 0.956 31 K CB 0.087 32.577 32.500 -0.018 0.000 0.746 31 K HN 0.253 nan 8.250 nan 0.000 0.461 32 L N 0.806 122.015 121.223 -0.024 0.000 2.354 32 L HA 0.214 4.554 4.340 -0.000 0.000 0.269 32 L C 0.421 177.276 176.870 -0.024 0.000 1.005 32 L CA -0.976 53.850 54.840 -0.024 0.000 0.819 32 L CB 1.967 44.009 42.059 -0.028 0.000 1.311 32 L HN 0.066 nan 8.230 nan 0.000 0.423 33 T N -3.006 111.536 114.554 -0.020 0.000 2.766 33 T HA 0.049 4.399 4.350 -0.000 0.000 0.295 33 T C 0.891 175.578 174.700 -0.021 0.000 1.024 33 T CA -0.315 61.774 62.100 -0.018 0.000 1.018 33 T CB 1.344 70.203 68.868 -0.014 0.000 1.002 33 T HN 0.777 nan 8.240 nan 0.000 0.532 34 E N 0.263 120.452 120.200 -0.018 0.000 2.051 34 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 34 E C 2.371 178.962 176.600 -0.014 0.000 0.991 34 E CA 0.973 57.363 56.400 -0.017 0.000 0.799 34 E CB -0.103 29.589 29.700 -0.013 0.000 0.748 34 E HN 0.699 nan 8.360 nan 0.000 0.449 35 R N 0.598 121.092 120.500 -0.011 0.000 2.094 35 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 35 R C 2.106 178.399 176.300 -0.012 0.000 1.137 35 R CA 2.252 58.346 56.100 -0.008 0.000 0.943 35 R CB -0.183 30.113 30.300 -0.007 0.000 0.850 35 R HN 0.263 nan 8.270 nan 0.000 0.433 36 E N 0.069 120.260 120.200 -0.015 0.000 2.110 36 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 36 E C 2.050 178.634 176.600 -0.026 0.000 0.988 36 E CA 1.356 57.745 56.400 -0.018 0.000 0.804 36 E CB -0.002 29.687 29.700 -0.018 0.000 0.745 36 E HN 0.403 nan 8.360 nan 0.000 0.458 37 K N 0.192 120.573 120.400 -0.031 0.000 2.155 37 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 37 K C 1.961 178.534 176.600 -0.045 0.000 1.052 37 K CA 0.484 56.745 56.287 -0.044 0.000 0.948 37 K CB 0.087 32.558 32.500 -0.049 0.000 0.728 37 K HN 0.012 nan 8.250 nan 0.000 0.448 38 L N 0.841 122.049 121.223 -0.025 0.000 2.056 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 38 L C 2.122 178.982 176.870 -0.015 0.000 1.078 38 L CA 1.471 56.304 54.840 -0.011 0.000 0.749 38 L CB -0.987 41.075 42.059 0.005 0.000 0.901 38 L HN 0.164 nan 8.230 nan 0.000 0.433 39 L N -0.666 120.548 121.223 -0.016 0.000 2.046 39 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 39 L C 2.568 179.423 176.870 -0.026 0.000 1.077 39 L CA 1.595 56.427 54.840 -0.013 0.000 0.747 39 L CB -1.044 41.009 42.059 -0.010 0.000 0.896 39 L HN 0.202 nan 8.230 nan 0.000 0.432 40 I N -0.700 119.848 120.570 -0.038 0.000 2.127 40 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 40 I C 2.527 178.596 176.117 -0.079 0.000 1.075 40 I CA 1.211 62.482 61.300 -0.049 0.000 1.334 40 I CB -0.371 37.599 38.000 -0.050 0.000 1.040 40 I HN 0.179 nan 8.210 nan 0.000 0.405 41 S N 0.408 116.033 115.700 -0.127 0.000 2.374 41 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 41 S C 2.053 176.535 174.600 -0.196 0.000 1.037 41 S CA 1.486 59.529 58.200 -0.261 0.000 1.024 41 S CB -0.393 62.567 63.200 -0.400 0.000 0.861 41 S HN 0.247 nan 8.310 nan 0.000 0.456 42 V N 1.646 121.519 119.914 -0.069 0.000 2.323 42 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 42 V C 2.636 178.731 176.094 0.001 0.000 1.041 42 V CA 1.553 63.858 62.300 0.008 0.000 1.025 42 V CB -1.204 30.639 31.823 0.033 0.000 0.656 42 V HN 0.539 nan 8.190 nan 0.000 0.451 43 A N -1.039 121.774 122.820 -0.013 0.000 1.902 43 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 43 A C 2.343 179.922 177.584 -0.008 0.000 1.181 43 A CA 2.239 54.272 52.037 -0.006 0.000 0.623 43 A CB -1.127 17.868 19.000 -0.009 0.000 0.818 43 A HN 0.582 nan 8.150 nan 0.000 0.443 44 C N -0.953 118.332 119.300 -0.025 0.000 2.440 44 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 44 C C 3.265 178.253 174.990 -0.002 0.000 1.295 44 C CA 1.280 60.286 59.018 -0.019 0.000 1.738 44 C CB -1.174 26.543 27.740 -0.040 0.000 1.987 44 C HN 0.615 nan 8.230 nan 0.000 0.492 45 S N 0.453 116.153 115.700 -0.000 0.000 2.382 45 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 45 S C 1.859 176.485 174.600 0.044 0.000 1.027 45 S CA 1.356 59.585 58.200 0.049 0.000 0.991 45 S CB -0.220 63.050 63.200 0.116 0.000 0.823 45 S HN 0.502 nan 8.310 nan 0.000 0.469 46 V N 1.673 121.605 119.914 0.031 0.000 2.379 46 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 46 V C 2.597 178.703 176.094 0.020 0.000 1.044 46 V CA 1.533 63.848 62.300 0.025 0.000 1.036 46 V CB -1.097 30.738 31.823 0.020 0.000 0.664 46 V HN 0.521 nan 8.190 nan 0.000 0.453 47 A N 0.508 123.338 122.820 0.015 0.000 1.978 47 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 47 A C 2.100 179.694 177.584 0.016 0.000 1.170 47 A CA 2.111 54.157 52.037 0.013 0.000 0.636 47 A CB -0.575 18.431 19.000 0.010 0.000 0.810 47 A HN 0.810 nan 8.150 nan 0.000 0.448 48 V N -4.619 115.308 119.914 0.021 0.000 3.514 48 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 48 V C 0.688 176.797 176.094 0.024 0.000 1.346 48 V CA 0.239 62.553 62.300 0.023 0.000 1.156 48 V CB -1.245 30.595 31.823 0.029 0.000 1.029 48 V HN 0.492 nan 8.190 nan 0.000 0.428 49 R N -0.852 119.662 120.500 0.024 0.000 3.405 49 R HA -0.214 4.126 4.340 -0.000 0.000 0.258 49 R C 0.209 176.525 176.300 0.026 0.000 1.030 49 R CA 0.912 57.026 56.100 0.023 0.000 0.691 49 R CB -2.148 28.162 30.300 0.017 0.000 1.093 49 R HN 0.740 nan 8.270 nan 0.000 0.448 50 C N 0.046 119.368 119.300 0.036 0.000 2.239 50 C HA 0.173 4.633 4.460 -0.000 0.000 0.325 50 C C 1.854 176.869 174.990 0.042 0.000 1.231 50 C CA -0.718 58.325 59.018 0.040 0.000 1.652 50 C CB 0.585 28.358 27.740 0.055 0.000 2.284 50 C HN 0.573 nan 8.230 nan 0.000 0.499 51 D N 3.354 123.771 120.400 0.029 0.000 2.123 51 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 51 D C 1.980 178.293 176.300 0.021 0.000 0.976 51 D CA 1.582 55.596 54.000 0.024 0.000 0.831 51 D CB 0.310 41.119 40.800 0.016 0.000 0.974 51 D HN 0.791 nan 8.370 nan 0.000 0.469 52 A N 0.521 123.350 122.820 0.016 0.000 1.877 52 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 52 A C 2.710 180.291 177.584 -0.005 0.000 1.186 52 A CA 1.651 53.689 52.037 0.002 0.000 0.620 52 A CB -1.017 17.983 19.000 -0.000 0.000 0.822 52 A HN 0.502 nan 8.150 nan 0.000 0.443 53 C N -1.094 118.225 119.300 0.032 0.000 2.429 53 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 53 C C 2.952 178.022 174.990 0.133 0.000 1.262 53 C CA 1.333 60.398 59.018 0.078 0.000 1.733 53 C CB -1.733 26.128 27.740 0.201 0.000 2.010 53 C HN 0.621 nan 8.230 nan 0.000 0.483 54 T N 0.620 115.241 114.554 0.112 0.000 2.684 54 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 54 T C 1.998 176.735 174.700 0.062 0.000 1.036 54 T CA 1.897 64.058 62.100 0.103 0.000 1.148 54 T CB -0.299 68.606 68.868 0.062 0.000 0.863 54 T HN 0.505 nan 8.240 nan 0.000 0.436 55 R N 0.816 121.329 120.500 0.021 0.000 2.082 55 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 55 R C 2.501 178.784 176.300 -0.027 0.000 1.136 55 R CA 1.539 57.639 56.100 -0.001 0.000 0.935 55 R CB -0.165 30.129 30.300 -0.010 0.000 0.842 55 R HN 0.105 nan 8.270 nan 0.000 0.430 56 R N -0.486 119.960 120.500 -0.089 0.000 2.083 56 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 56 R C 2.333 178.527 176.300 -0.177 0.000 1.137 56 R CA 1.896 57.894 56.100 -0.169 0.000 0.951 56 R CB -0.781 29.349 30.300 -0.285 0.000 0.851 56 R HN 0.471 nan 8.270 nan 0.000 0.434 57 H N -0.756 118.321 119.070 0.011 0.000 2.462 57 H HA 0.162 4.722 4.556 0.006 0.000 0.292 57 H C 1.725 177.056 175.328 0.005 0.000 1.049 57 H CA 1.295 57.347 56.048 0.008 0.000 1.334 57 H CB -0.096 29.672 29.762 0.009 0.000 1.404 57 H HN 0.282 nan 8.280 nan 0.000 0.544 58 A N 0.818 123.697 122.820 0.100 0.000 1.970 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 58 A C 2.353 179.957 177.584 0.033 0.000 1.170 58 A CA 1.166 53.239 52.037 0.059 0.000 0.645 58 A CB -0.149 18.876 19.000 0.043 0.000 0.816 58 A HN 0.417 nan 8.150 nan 0.000 0.447 59 E N -0.118 120.092 120.200 0.017 0.000 2.028 59 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 59 E C 2.005 178.611 176.600 0.010 0.000 0.988 59 E CA 1.289 57.692 56.400 0.005 0.000 0.799 59 E CB -0.175 29.518 29.700 -0.013 0.000 0.755 59 E HN 0.709 nan 8.360 nan 0.000 0.447 60 E N -0.219 119.990 120.200 0.016 0.000 2.058 60 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 60 E C 1.935 178.551 176.600 0.028 0.000 0.997 60 E CA 1.068 57.482 56.400 0.024 0.000 0.801 60 E CB -0.148 29.578 29.700 0.043 0.000 0.746 60 E HN 0.339 nan 8.360 nan 0.000 0.450 61 A N 0.749 123.591 122.820 0.038 0.000 1.933 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 61 A C 2.165 179.760 177.584 0.018 0.000 1.175 61 A CA 1.139 53.193 52.037 0.028 0.000 0.628 61 A CB -0.576 18.444 19.000 0.033 0.000 0.814 61 A HN 0.272 nan 8.150 nan 0.000 0.444 62 L N -0.723 120.510 121.223 0.016 0.000 2.093 62 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 62 L C 2.348 179.222 176.870 0.008 0.000 1.085 62 L CA 1.412 56.258 54.840 0.011 0.000 0.755 62 L CB -0.531 41.534 42.059 0.010 0.000 0.904 62 L HN 0.449 nan 8.230 nan 0.000 0.435 63 E N 0.169 120.373 120.200 0.008 0.000 2.418 63 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 63 E C 1.882 178.485 176.600 0.005 0.000 1.026 63 E CA 0.735 57.138 56.400 0.005 0.000 0.862 63 E CB -0.009 29.694 29.700 0.004 0.000 0.799 63 E HN 0.473 nan 8.360 nan 0.000 0.518 64 A N 0.178 123.002 122.820 0.007 0.000 2.275 64 A HA 0.366 4.686 4.320 -0.000 0.000 0.212 64 A C 1.696 179.282 177.584 0.004 0.000 1.201 64 A CA 0.668 52.708 52.037 0.005 0.000 0.843 64 A CB 0.138 19.142 19.000 0.007 0.000 0.873 64 A HN 0.311 nan 8.150 nan 0.000 0.492 65 G N -0.891 107.911 108.800 0.004 0.000 2.201 65 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.212 65 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.212 65 G C 0.126 175.028 174.900 0.004 0.000 0.994 65 G CA -0.038 45.064 45.100 0.003 0.000 0.644 65 G HN 0.381 nan 8.290 nan 0.000 0.508 66 I N 3.051 123.625 120.570 0.005 0.000 2.496 66 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 66 I C 1.522 177.643 176.117 0.006 0.000 1.080 66 I CA 0.325 61.628 61.300 0.005 0.000 1.404 66 I CB 1.097 39.101 38.000 0.007 0.000 1.403 66 I HN 0.321 nan 8.210 nan 0.000 0.539 67 T N 1.150 115.707 114.554 0.005 0.000 2.816 67 T HA 0.206 4.556 4.350 -0.000 0.000 0.282 67 T C 0.894 175.598 174.700 0.007 0.000 0.993 67 T CA -0.669 61.434 62.100 0.005 0.000 0.994 67 T CB 1.148 70.019 68.868 0.004 0.000 1.025 67 T HN 0.623 nan 8.240 nan 0.000 0.529 68 E N 0.931 121.135 120.200 0.007 0.000 2.150 68 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 68 E C 2.309 178.913 176.600 0.007 0.000 0.985 68 E CA 0.946 57.350 56.400 0.008 0.000 0.814 68 E CB -0.588 29.116 29.700 0.007 0.000 0.752 68 E HN 0.903 nan 8.360 nan 0.000 0.466 69 G N 1.530 110.333 108.800 0.006 0.000 2.402 69 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 69 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 69 G C 1.327 176.230 174.900 0.005 0.000 1.162 69 G CA 0.538 45.641 45.100 0.005 0.000 0.777 69 G HN 0.208 nan 8.290 nan 0.000 0.539 70 E N -0.300 119.903 120.200 0.005 0.000 2.077 70 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 70 E C 2.442 179.046 176.600 0.005 0.000 0.989 70 E CA 0.498 56.901 56.400 0.004 0.000 0.800 70 E CB -0.153 29.549 29.700 0.003 0.000 0.746 70 E HN 0.228 nan 8.360 nan 0.000 0.452 71 L N 0.711 121.938 121.223 0.008 0.000 2.083 71 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 71 L C 2.241 179.117 176.870 0.010 0.000 1.083 71 L CA 1.688 56.534 54.840 0.010 0.000 0.752 71 L CB -0.868 41.200 42.059 0.014 0.000 0.899 71 L HN 0.073 nan 8.230 nan 0.000 0.433 72 A N -0.888 121.938 122.820 0.009 0.000 1.898 72 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 72 A C 2.275 179.863 177.584 0.007 0.000 1.181 72 A CA 1.536 53.578 52.037 0.008 0.000 0.620 72 A CB -0.459 18.545 19.000 0.007 0.000 0.819 72 A HN 0.420 nan 8.150 nan 0.000 0.442 73 E N 0.640 120.843 120.200 0.005 0.000 2.072 73 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 73 E C 1.920 178.522 176.600 0.004 0.000 0.985 73 E CA 1.681 58.083 56.400 0.004 0.000 0.801 73 E CB -0.527 29.175 29.700 0.003 0.000 0.750 73 E HN 0.428 nan 8.360 nan 0.000 0.452 74 A N 1.037 123.860 122.820 0.004 0.000 1.883 74 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 74 A C 2.501 180.087 177.584 0.004 0.000 1.186 74 A CA 2.302 54.340 52.037 0.002 0.000 0.624 74 A CB -1.183 17.818 19.000 0.001 0.000 0.822 74 A HN 0.435 nan 8.150 nan 0.000 0.444 75 A N -0.374 122.450 122.820 0.007 0.000 1.972 75 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 75 A C 2.412 180.000 177.584 0.007 0.000 1.169 75 A CA 1.912 53.955 52.037 0.009 0.000 0.635 75 A CB -0.824 18.183 19.000 0.011 0.000 0.810 75 A HN 1.069 nan 8.150 nan 0.000 0.446 76 A N -0.655 122.169 122.820 0.006 0.000 2.015 76 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 76 A C 2.151 179.738 177.584 0.005 0.000 1.163 76 A CA 1.515 53.556 52.037 0.006 0.000 0.646 76 A CB -0.610 18.393 19.000 0.005 0.000 0.806 76 A HN 0.332 nan 8.150 nan 0.000 0.448 77 V N -0.164 119.753 119.914 0.004 0.000 2.307 77 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 77 V C 3.062 179.159 176.094 0.005 0.000 1.045 77 V CA 1.755 64.057 62.300 0.004 0.000 1.024 77 V CB -1.259 30.565 31.823 0.002 0.000 0.651 77 V HN 0.587 nan 8.190 nan 0.000 0.449 78 A N 0.269 123.092 122.820 0.005 0.000 1.917 78 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 78 A C 2.406 179.995 177.584 0.007 0.000 1.182 78 A CA 2.502 54.542 52.037 0.006 0.000 0.633 78 A CB -0.873 18.131 19.000 0.007 0.000 0.819 78 A HN 0.603 nan 8.150 nan 0.000 0.448 79 A N -0.900 121.925 122.820 0.008 0.000 1.930 79 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 79 A C 2.122 179.711 177.584 0.008 0.000 1.175 79 A CA 1.632 53.674 52.037 0.008 0.000 0.627 79 A CB -0.530 18.475 19.000 0.008 0.000 0.815 79 A HN 0.733 nan 8.150 nan 0.000 0.443 80 L N -0.736 120.492 121.223 0.008 0.000 2.056 80 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 80 L C 2.035 178.911 176.870 0.008 0.000 1.078 80 L CA 1.683 56.528 54.840 0.008 0.000 0.749 80 L CB -0.396 41.667 42.059 0.007 0.000 0.901 80 L HN 0.277 nan 8.230 nan 0.000 0.433 81 I N -0.540 120.035 120.570 0.008 0.000 2.353 81 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 81 I C 2.622 178.745 176.117 0.009 0.000 1.119 81 I CA 1.155 62.460 61.300 0.008 0.000 1.417 81 I CB -0.457 37.547 38.000 0.007 0.000 1.078 81 I HN 0.188 nan 8.210 nan 0.000 0.421 82 R N -0.024 120.482 120.500 0.009 0.000 2.073 82 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 82 R C 2.337 178.643 176.300 0.010 0.000 1.134 82 R CA 1.486 57.592 56.100 0.009 0.000 0.952 82 R CB -0.528 29.778 30.300 0.009 0.000 0.850 82 R HN 0.370 nan 8.270 nan 0.000 0.433 83 A N 0.456 123.282 122.820 0.010 0.000 1.898 83 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 83 A C 2.358 179.951 177.584 0.013 0.000 1.181 83 A CA 1.704 53.748 52.037 0.011 0.000 0.620 83 A CB -1.115 17.892 19.000 0.011 0.000 0.819 83 A HN 0.478 nan 8.150 nan 0.000 0.442 84 G N 0.096 108.904 108.800 0.013 0.000 2.422 84 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 84 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 84 G C 1.941 176.851 174.900 0.016 0.000 1.146 84 G CA 1.792 46.901 45.100 0.015 0.000 0.769 84 G HN 0.820 nan 8.290 nan 0.000 0.547 85 S N 0.904 116.612 115.700 0.013 0.000 2.402 85 S HA 0.366 4.836 4.470 -0.000 0.000 0.229 85 S C 1.668 176.275 174.600 0.013 0.000 1.021 85 S CA 0.778 58.986 58.200 0.013 0.000 0.974 85 S CB -0.325 62.881 63.200 0.010 0.000 0.800 85 S HN 0.668 nan 8.310 nan 0.000 0.484 89 T N -0.098 114.467 114.554 0.018 0.000 2.985 89 T HA 0.239 4.589 4.350 -0.000 0.000 0.266 89 T C 1.599 176.296 174.700 -0.006 0.000 1.076 89 T CA 1.139 63.243 62.100 0.006 0.000 1.135 89 T CB -0.274 68.592 68.868 -0.002 0.000 0.890 89 T HN 0.444 nan 8.240 nan 0.000 0.480 90 A N 1.847 124.667 122.820 -0.000 0.000 2.172 90 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 90 A C 2.441 180.007 177.584 -0.031 0.000 1.154 90 A CA 1.578 53.595 52.037 -0.033 0.000 0.701 90 A CB -0.700 18.301 19.000 0.000 0.000 0.789 90 A HN 0.578 nan 8.150 nan 0.000 0.465 91 S N -0.065 115.676 115.700 0.067 0.000 2.447 91 S HA 0.067 4.537 4.470 -0.000 0.000 0.233 91 S C 1.909 176.560 174.600 0.084 0.000 1.006 91 S CA 1.011 59.315 58.200 0.173 0.000 0.957 91 S CB -0.495 62.792 63.200 0.144 0.000 0.773 91 S HN 0.820 nan 8.310 nan 0.000 0.507 92 A N 1.931 124.747 122.820 -0.007 0.000 2.019 92 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 92 A C 2.076 179.598 177.584 -0.104 0.000 1.164 92 A CA 1.117 53.136 52.037 -0.030 0.000 0.644 92 A CB -0.804 18.176 19.000 -0.033 0.000 0.805 92 A HN 0.609 nan 8.150 nan 0.000 0.449 93 I N -1.424 118.991 120.570 -0.258 0.000 2.208 93 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 93 I C 0.655 176.532 176.117 -0.400 0.000 1.097 93 I CA 1.018 62.061 61.300 -0.427 0.000 1.363 93 I CB -0.402 37.136 38.000 -0.771 0.000 1.051 93 I HN 0.281 nan 8.210 nan 0.000 0.413 94 F N 2.788 122.738 119.950 0.001 0.000 2.859 94 F HA 0.205 4.730 4.527 -0.003 0.000 0.315 94 F C 0.721 176.521 175.800 0.001 0.000 1.207 94 F CA -0.423 57.577 58.000 0.001 0.000 1.370 94 F CB -1.230 37.771 39.000 0.001 0.000 1.314 94 F HN -0.011 nan 8.300 nan 0.000 0.555 95 R N 0.000 120.546 120.500 0.077 0.000 2.786 95 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 95 R CA 0.000 56.131 56.100 0.052 0.000 0.921 95 R CB 0.000 30.337 30.300 0.062 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535