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 3nuf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPLDANVELP TEVKAXIEQS SDAQAATALV NYVIKLAAAA EIHFTDLQLQ DATA SEQUENCE VLTNHLIEXL GRSKSGEQLP AVDPTXFAEV SQKSLDLADQ VVQHIGHLEV DATA SEQUENCE AEKYVLSIHF EAAQDKI 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 0.000 174.654 174.700 -0.076 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 3 P HA 0.332 nan 4.420 nan 0.000 0.272 3 P C -0.001 177.252 177.300 -0.078 0.000 1.223 3 P CA -0.677 62.329 63.100 -0.157 0.000 0.784 3 P CB 0.505 32.051 31.700 -0.256 0.000 0.923 4 L N 1.857 123.041 121.223 -0.067 0.000 2.483 4 L HA 0.065 4.407 4.340 0.003 0.000 0.275 4 L C 0.567 177.429 176.870 -0.013 0.000 1.220 4 L CA 0.189 55.012 54.840 -0.028 0.000 0.833 4 L CB 0.005 42.055 42.059 -0.015 0.000 1.102 4 L HN 0.328 nan 8.230 nan 0.000 0.490 5 D N 1.953 122.354 120.400 0.001 0.000 2.308 5 D HA 0.553 5.195 4.640 0.003 0.000 0.251 5 D C -0.227 176.083 176.300 0.017 0.000 1.127 5 D CA 0.216 54.223 54.000 0.012 0.000 0.876 5 D CB 1.680 42.488 40.800 0.013 0.000 1.176 5 D HN 0.621 nan 8.370 nan 0.000 0.446 6 A N 1.142 123.975 122.820 0.022 0.000 2.590 6 A HA 0.577 4.899 4.320 0.003 0.000 0.296 6 A C -0.451 177.150 177.584 0.029 0.000 1.050 6 A CA -0.642 51.411 52.037 0.027 0.000 0.697 6 A CB 0.324 19.344 19.000 0.033 0.000 1.277 6 A HN 0.537 nan 8.150 nan 0.000 0.411 7 N N 0.206 118.923 118.700 0.028 0.000 2.458 7 N HA 0.529 5.271 4.740 0.003 0.000 0.270 7 N C -0.574 174.955 175.510 0.033 0.000 1.102 7 N CA 0.062 53.128 53.050 0.028 0.000 0.967 7 N CB 1.255 39.756 38.487 0.023 0.000 1.078 7 N HN 1.087 nan 8.380 nan 0.000 0.471 8 V N 1.571 121.505 119.914 0.034 0.000 2.370 8 V HA 0.348 4.470 4.120 0.003 0.000 0.283 8 V C 0.248 176.362 176.094 0.032 0.000 1.023 8 V CA -0.690 61.633 62.300 0.038 0.000 0.857 8 V CB 1.049 32.898 31.823 0.043 0.000 0.985 8 V HN 0.900 nan 8.190 nan 0.000 0.443 9 E N 4.900 125.119 120.200 0.032 0.000 2.134 9 E HA 0.555 4.907 4.350 0.003 0.000 0.278 9 E C -1.095 175.521 176.600 0.028 0.000 0.959 9 E CA -0.547 55.868 56.400 0.026 0.000 0.783 9 E CB 1.100 30.813 29.700 0.023 0.000 1.095 9 E HN 0.614 nan 8.360 nan 0.000 0.399 10 L N 5.836 127.072 121.223 0.022 0.000 2.379 10 L HA 0.473 4.815 4.340 0.003 0.000 0.269 10 L C -2.021 174.859 176.870 0.016 0.000 1.084 10 L CA -2.348 52.504 54.840 0.019 0.000 0.802 10 L CB 0.949 43.014 42.059 0.011 0.000 1.175 10 L HN 0.502 nan 8.230 nan 0.000 0.448 11 P HA 0.071 nan 4.420 nan 0.000 0.269 11 P C 0.562 177.867 177.300 0.010 0.000 1.215 11 P CA -0.216 62.893 63.100 0.015 0.000 0.780 11 P CB 0.508 32.218 31.700 0.017 0.000 0.898 12 T N 0.760 115.320 114.554 0.009 0.000 2.653 12 T HA -0.222 4.130 4.350 0.003 0.000 0.268 12 T C 1.294 175.997 174.700 0.005 0.000 1.035 12 T CA 1.923 64.027 62.100 0.007 0.000 1.154 12 T CB -0.557 68.315 68.868 0.007 0.000 0.862 12 T HN 0.533 nan 8.240 nan 0.000 0.441 13 E N 0.407 120.610 120.200 0.005 0.000 2.106 13 E HA -0.032 4.320 4.350 0.003 0.000 0.192 13 E C 2.332 178.932 176.600 -0.001 0.000 0.984 13 E CA 0.475 56.877 56.400 0.003 0.000 0.806 13 E CB -0.541 29.163 29.700 0.005 0.000 0.750 13 E HN 0.270 nan 8.360 nan 0.000 0.458 14 V N 1.202 121.114 119.914 -0.003 0.000 2.358 14 V HA -0.259 3.863 4.120 0.003 0.000 0.246 14 V C 1.968 178.057 176.094 -0.008 0.000 1.047 14 V CA 1.741 64.035 62.300 -0.010 0.000 1.035 14 V CB -0.374 31.441 31.823 -0.014 0.000 0.658 14 V HN 0.220 nan 8.190 nan 0.000 0.452 15 K N 0.410 120.808 120.400 -0.003 0.000 2.103 15 K HA -0.033 4.289 4.320 0.003 0.000 0.207 15 K C 1.280 177.878 176.600 -0.003 0.000 1.048 15 K CA 1.032 57.318 56.287 -0.002 0.000 0.930 15 K CB -0.325 32.176 32.500 0.002 0.000 0.716 15 K HN 0.507 nan 8.250 nan 0.000 0.444 19 E N 1.685 121.880 120.200 -0.007 0.000 2.347 19 E HA -0.091 4.261 4.350 0.003 0.000 0.196 19 E C 1.367 177.963 176.600 -0.007 0.000 1.008 19 E CA 0.812 57.208 56.400 -0.006 0.000 0.852 19 E CB 0.049 29.747 29.700 -0.004 0.000 0.783 19 E HN 0.439 nan 8.360 nan 0.000 0.505 20 Q N 0.583 120.379 119.800 -0.008 0.000 2.472 20 Q HA 0.015 4.357 4.340 0.003 0.000 0.208 20 Q C 1.075 177.069 176.000 -0.011 0.000 0.958 20 Q CA 0.105 55.904 55.803 -0.008 0.000 0.932 20 Q CB 0.023 28.757 28.738 -0.006 0.000 1.007 20 Q HN 0.174 nan 8.270 nan 0.000 0.508 21 S N -0.551 115.141 115.700 -0.013 0.000 2.681 21 S HA 0.230 4.702 4.470 0.003 0.000 0.270 21 S C 1.142 175.731 174.600 -0.017 0.000 1.209 21 S CA -0.043 58.146 58.200 -0.018 0.000 0.988 21 S CB 1.379 64.566 63.200 -0.022 0.000 1.006 21 S HN 0.162 nan 8.310 nan 0.000 0.558 22 S N -0.999 114.688 115.700 -0.020 0.000 2.593 22 S HA 0.159 4.631 4.470 0.003 0.000 0.217 22 S C 0.038 174.625 174.600 -0.021 0.000 0.966 22 S CA 0.166 58.354 58.200 -0.020 0.000 0.914 22 S CB -0.370 62.817 63.200 -0.022 0.000 0.776 22 S HN 0.771 nan 8.310 nan 0.000 0.523 23 D N 0.491 120.878 120.400 -0.022 0.000 2.714 23 D HA 0.531 5.173 4.640 0.003 0.000 0.264 23 D C 0.763 177.052 176.300 -0.018 0.000 1.231 23 D CA -0.006 53.981 54.000 -0.022 0.000 0.802 23 D CB 0.718 41.501 40.800 -0.028 0.000 1.319 23 D HN 0.125 nan 8.370 nan 0.000 0.528 24 A N 1.602 124.414 122.820 -0.013 0.000 1.972 24 A HA -0.200 4.122 4.320 0.003 0.000 0.219 24 A C 1.912 179.493 177.584 -0.005 0.000 1.169 24 A CA 1.244 53.275 52.037 -0.009 0.000 0.635 24 A CB -0.197 18.799 19.000 -0.007 0.000 0.810 24 A HN 0.476 nan 8.150 nan 0.000 0.446 25 Q N 0.045 119.842 119.800 -0.006 0.000 1.993 25 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 25 Q C 2.234 178.233 176.000 -0.001 0.000 0.984 25 Q CA 2.067 57.869 55.803 -0.002 0.000 0.837 25 Q CB -0.484 28.252 28.738 -0.004 0.000 0.902 25 Q HN 0.535 nan 8.270 nan 0.000 0.423 26 A N 0.609 123.424 122.820 -0.009 0.000 1.968 26 A HA 0.045 4.367 4.320 0.003 0.000 0.217 26 A C 2.264 179.845 177.584 -0.005 0.000 1.169 26 A CA 1.646 53.676 52.037 -0.011 0.000 0.638 26 A CB -0.657 18.328 19.000 -0.026 0.000 0.812 26 A HN 0.507 nan 8.150 nan 0.000 0.446 27 A N -0.838 121.976 122.820 -0.010 0.000 1.898 27 A HA -0.038 4.284 4.320 0.003 0.000 0.216 27 A C 2.286 179.871 177.584 0.001 0.000 1.181 27 A CA 2.151 54.181 52.037 -0.011 0.000 0.620 27 A CB -1.151 17.837 19.000 -0.020 0.000 0.819 27 A HN 0.405 nan 8.150 nan 0.000 0.442 28 T N 0.493 115.050 114.554 0.006 0.000 2.708 28 T HA -0.044 4.308 4.350 0.003 0.000 0.266 28 T C 2.249 176.970 174.700 0.034 0.000 1.037 28 T CA 1.639 63.748 62.100 0.015 0.000 1.146 28 T CB -0.509 68.367 68.868 0.014 0.000 0.865 28 T HN 0.589 nan 8.240 nan 0.000 0.435 29 A N 1.266 124.110 122.820 0.040 0.000 1.908 29 A HA -0.057 4.265 4.320 0.003 0.000 0.218 29 A C 2.256 179.905 177.584 0.108 0.000 1.181 29 A CA 1.456 53.534 52.037 0.068 0.000 0.627 29 A CB -0.816 18.217 19.000 0.056 0.000 0.818 29 A HN 0.402 nan 8.150 nan 0.000 0.445 30 L N -0.175 121.099 121.223 0.085 0.000 2.027 30 L HA -0.075 4.267 4.340 0.003 0.000 0.206 30 L C 2.413 179.357 176.870 0.123 0.000 1.074 30 L CA 1.916 56.827 54.840 0.119 0.000 0.745 30 L CB -0.648 41.448 42.059 0.062 0.000 0.898 30 L HN 0.146 nan 8.230 nan 0.000 0.433 31 V N 0.623 120.567 119.914 0.050 0.000 2.287 31 V HA -0.328 3.794 4.120 0.003 0.000 0.248 31 V C 2.451 178.570 176.094 0.040 0.000 1.053 31 V CA 1.993 64.299 62.300 0.011 0.000 1.027 31 V CB -1.009 30.800 31.823 -0.023 0.000 0.646 31 V HN 0.524 nan 8.190 nan 0.000 0.447 32 N N -0.498 118.241 118.700 0.064 0.000 2.069 32 N HA -0.232 4.510 4.740 0.003 0.000 0.191 32 N C 1.736 177.299 175.510 0.088 0.000 1.031 32 N CA 2.065 55.157 53.050 0.070 0.000 0.852 32 N CB -0.657 37.874 38.487 0.074 0.000 1.018 32 N HN 0.689 nan 8.380 nan 0.000 0.423 33 Y N 1.682 121.978 120.300 -0.006 0.000 2.128 33 Y HA -0.197 4.356 4.550 0.003 0.000 0.284 33 Y C 2.190 178.076 175.900 -0.022 0.000 1.154 33 Y CA 1.375 59.446 58.100 -0.048 0.000 1.149 33 Y CB -0.394 37.991 38.460 -0.124 0.000 0.976 33 Y HN -0.163 nan 8.280 nan 0.000 0.505 34 V N 0.660 120.611 119.914 0.061 0.000 2.343 34 V HA -0.318 3.804 4.120 0.003 0.000 0.247 34 V C 2.413 178.556 176.094 0.080 0.000 1.051 34 V CA 2.109 64.434 62.300 0.043 0.000 1.036 34 V CB -0.665 31.212 31.823 0.090 0.000 0.654 34 V HN 0.480 nan 8.190 nan 0.000 0.451 35 I N -0.327 120.286 120.570 0.072 0.000 2.163 35 I HA -0.279 3.893 4.170 0.003 0.000 0.243 35 I C 2.565 178.720 176.117 0.062 0.000 1.085 35 I CA 1.754 63.142 61.300 0.147 0.000 1.347 35 I CB -0.385 37.681 38.000 0.110 0.000 1.044 35 I HN 0.270 nan 8.210 nan 0.000 0.408 36 K N 0.174 120.561 120.400 -0.021 0.000 2.097 36 K HA -0.183 4.139 4.320 0.003 0.000 0.205 36 K C 2.067 178.584 176.600 -0.138 0.000 1.050 36 K CA 1.140 57.385 56.287 -0.070 0.000 0.938 36 K CB -0.245 32.211 32.500 -0.074 0.000 0.718 36 K HN 0.138 nan 8.250 nan 0.000 0.442 37 L N 1.124 122.199 121.223 -0.246 0.000 2.027 37 L HA -0.112 4.230 4.340 0.003 0.000 0.206 37 L C 2.220 179.013 176.870 -0.128 0.000 1.074 37 L CA 1.776 56.452 54.840 -0.273 0.000 0.745 37 L CB -0.622 41.165 42.059 -0.454 0.000 0.898 37 L HN 0.108 nan 8.230 nan 0.000 0.433 38 A N -0.463 122.360 122.820 0.005 0.000 1.902 38 A HA -0.103 4.219 4.320 0.003 0.000 0.217 38 A C 2.444 179.915 177.584 -0.188 0.000 1.181 38 A CA 1.791 53.843 52.037 0.025 0.000 0.623 38 A CB -1.201 17.941 19.000 0.236 0.000 0.818 38 A HN 0.579 nan 8.150 nan 0.000 0.443 39 A N -0.157 122.536 122.820 -0.211 0.000 1.933 39 A HA 0.164 4.486 4.320 0.003 0.000 0.218 39 A C 2.468 179.963 177.584 -0.150 0.000 1.175 39 A CA 1.985 53.843 52.037 -0.298 0.000 0.628 39 A CB -0.942 17.995 19.000 -0.105 0.000 0.814 39 A HN 1.074 nan 8.150 nan 0.000 0.444 40 A N -0.275 122.479 122.820 -0.109 0.000 1.972 40 A HA 0.197 4.519 4.320 0.003 0.000 0.219 40 A C 2.213 179.746 177.584 -0.085 0.000 1.169 40 A CA 1.772 53.761 52.037 -0.080 0.000 0.635 40 A CB -0.720 18.229 19.000 -0.085 0.000 0.810 40 A HN 1.117 nan 8.150 nan 0.000 0.446 41 A N -1.142 121.609 122.820 -0.115 0.000 2.259 41 A HA 0.332 4.654 4.320 0.003 0.000 0.208 41 A C 0.563 178.084 177.584 -0.104 0.000 1.201 41 A CA 0.696 52.667 52.037 -0.110 0.000 0.824 41 A CB -0.575 18.341 19.000 -0.140 0.000 0.838 41 A HN 0.574 nan 8.150 nan 0.000 0.485 42 E N -1.303 118.828 120.200 -0.114 0.000 2.513 42 E HA -0.184 4.168 4.350 0.003 0.000 0.257 42 E C -0.734 175.791 176.600 -0.125 0.000 1.098 42 E CA 0.658 57.018 56.400 -0.067 0.000 0.752 42 E CB -1.654 28.049 29.700 0.005 0.000 1.324 42 E HN 0.722 nan 8.360 nan 0.000 0.403 43 I N 0.525 120.897 120.570 -0.331 0.000 2.433 43 I HA 0.386 4.558 4.170 0.003 0.000 0.292 43 I C 0.035 175.711 176.117 -0.735 0.000 1.001 43 I CA -0.695 60.386 61.300 -0.366 0.000 1.119 43 I CB 1.254 39.100 38.000 -0.257 0.000 1.289 43 I HN 0.051 nan 8.210 nan 0.000 0.438 44 H N 4.801 123.676 119.070 -0.326 0.000 2.690 44 H HA 0.552 5.111 4.556 0.004 0.000 0.368 44 H C -1.300 173.774 175.328 -0.424 0.000 1.150 44 H CA -0.436 55.432 56.048 -0.300 0.000 1.174 44 H CB 1.823 31.522 29.762 -0.105 0.000 1.684 44 H HN 0.274 nan 8.280 nan 0.000 0.538 45 F N 0.940 120.961 119.950 0.119 0.000 2.421 45 F HA 0.299 4.828 4.527 0.004 0.000 0.337 45 F C 0.953 176.793 175.800 0.067 0.000 1.105 45 F CA -0.992 57.047 58.000 0.065 0.000 1.049 45 F CB 1.362 40.378 39.000 0.025 0.000 1.139 45 F HN 0.500 nan 8.300 nan 0.000 0.479 46 T N -1.785 112.897 114.554 0.214 0.000 2.802 46 T HA 0.046 4.398 4.350 0.003 0.000 0.305 46 T C 0.797 175.581 174.700 0.140 0.000 1.053 46 T CA -0.614 61.571 62.100 0.142 0.000 1.058 46 T CB 0.705 69.630 68.868 0.095 0.000 0.988 46 T HN 0.515 nan 8.240 nan 0.000 0.539 47 D N 0.347 120.802 120.400 0.091 0.000 2.178 47 D HA -0.039 4.604 4.640 0.003 0.000 0.201 47 D C 2.032 178.364 176.300 0.053 0.000 0.980 47 D CA 0.874 54.914 54.000 0.067 0.000 0.842 47 D CB -0.268 40.560 40.800 0.047 0.000 0.948 47 D HN 0.510 nan 8.370 nan 0.000 0.472 48 L N 0.281 121.537 121.223 0.054 0.000 2.056 48 L HA -0.184 4.158 4.340 0.003 0.000 0.207 48 L C 2.488 179.390 176.870 0.053 0.000 1.078 48 L CA 1.113 55.980 54.840 0.044 0.000 0.749 48 L CB -0.344 41.739 42.059 0.039 0.000 0.901 48 L HN 0.000 nan 8.230 nan 0.000 0.433 49 Q N -0.217 119.637 119.800 0.090 0.000 2.124 49 Q HA -0.202 4.140 4.340 0.003 0.000 0.202 49 Q C 2.363 178.387 176.000 0.040 0.000 0.977 49 Q CA 1.291 57.167 55.803 0.122 0.000 0.850 49 Q CB -0.129 28.762 28.738 0.255 0.000 0.901 49 Q HN 0.509 nan 8.270 nan 0.000 0.429 50 L N 0.365 121.594 121.223 0.011 0.000 2.083 50 L HA -0.250 4.092 4.340 0.003 0.000 0.209 50 L C 2.454 179.267 176.870 -0.094 0.000 1.083 50 L CA 1.266 56.031 54.840 -0.125 0.000 0.752 50 L CB -0.365 41.665 42.059 -0.050 0.000 0.899 50 L HN 0.344 nan 8.230 nan 0.000 0.433 51 Q N -0.695 119.088 119.800 -0.027 0.000 2.061 51 Q HA -0.210 4.132 4.340 0.003 0.000 0.204 51 Q C 2.311 178.307 176.000 -0.005 0.000 0.984 51 Q CA 1.755 57.549 55.803 -0.015 0.000 0.846 51 Q CB -0.212 28.530 28.738 0.006 0.000 0.902 51 Q HN 0.353 nan 8.270 nan 0.000 0.421 52 V N 0.979 120.907 119.914 0.023 0.000 2.343 52 V HA -0.249 3.873 4.120 0.003 0.000 0.247 52 V C 2.192 178.354 176.094 0.113 0.000 1.051 52 V CA 1.450 63.799 62.300 0.081 0.000 1.036 52 V CB -0.545 31.331 31.823 0.088 0.000 0.654 52 V HN 0.324 nan 8.190 nan 0.000 0.451 53 L N 0.079 121.307 121.223 0.008 0.000 2.017 53 L HA -0.165 4.177 4.340 0.003 0.000 0.208 53 L C 2.459 179.197 176.870 -0.220 0.000 1.073 53 L CA 2.563 57.261 54.840 -0.238 0.000 0.745 53 L CB -1.004 40.748 42.059 -0.512 0.000 0.894 53 L HN 0.331 nan 8.230 nan 0.000 0.432 54 T N -0.379 114.081 114.554 -0.155 0.000 2.720 54 T HA -0.216 4.136 4.350 0.003 0.000 0.268 54 T C 1.711 176.369 174.700 -0.070 0.000 1.037 54 T CA 1.722 63.755 62.100 -0.112 0.000 1.144 54 T CB -0.519 68.300 68.868 -0.081 0.000 0.864 54 T HN 0.512 nan 8.240 nan 0.000 0.444 55 N N 0.392 119.076 118.700 -0.026 0.000 2.104 55 N HA -0.193 4.549 4.740 0.003 0.000 0.190 55 N C 1.778 177.291 175.510 0.005 0.000 1.024 55 N CA 1.696 54.748 53.050 0.004 0.000 0.853 55 N CB -0.246 38.267 38.487 0.042 0.000 1.008 55 N HN 0.470 nan 8.380 nan 0.000 0.424 56 H N -0.318 118.700 119.070 -0.086 0.000 2.363 56 H HA 0.116 4.673 4.556 0.003 0.000 0.301 56 H C 1.883 177.136 175.328 -0.124 0.000 1.074 56 H CA 1.435 57.420 56.048 -0.106 0.000 1.354 56 H CB -0.226 29.412 29.762 -0.206 0.000 1.397 56 H HN 0.213 nan 8.280 nan 0.000 0.516 57 L N -0.354 120.747 121.223 -0.204 0.000 2.046 57 L HA -0.160 4.182 4.340 0.003 0.000 0.208 57 L C 2.385 179.159 176.870 -0.160 0.000 1.077 57 L CA 1.240 55.965 54.840 -0.192 0.000 0.747 57 L CB -0.372 41.609 42.059 -0.129 0.000 0.896 57 L HN 0.322 nan 8.230 nan 0.000 0.432 58 I N -0.658 119.839 120.570 -0.122 0.000 2.226 58 I HA -0.212 3.960 4.170 0.003 0.000 0.245 58 I C 1.411 177.463 176.117 -0.108 0.000 1.100 58 I CA 0.771 62.017 61.300 -0.091 0.000 1.374 58 I CB -0.206 37.758 38.000 -0.060 0.000 1.057 58 I HN 0.294 nan 8.210 nan 0.000 0.413 62 G N 0.447 109.208 108.800 -0.066 0.000 2.440 62 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 62 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 62 G C 1.506 176.377 174.900 -0.049 0.000 1.154 62 G CA 1.105 46.172 45.100 -0.054 0.000 0.767 62 G HN 0.335 nan 8.290 nan 0.000 0.552 63 R N 0.542 121.011 120.500 -0.050 0.000 2.092 63 R HA -0.060 4.282 4.340 0.003 0.000 0.231 63 R C 3.104 179.388 176.300 -0.027 0.000 1.119 63 R CA 1.392 57.471 56.100 -0.035 0.000 0.970 63 R CB -0.292 29.990 30.300 -0.031 0.000 0.864 63 R HN 0.542 nan 8.270 nan 0.000 0.440 64 S N 0.790 116.474 115.700 -0.027 0.000 2.400 64 S HA -0.156 4.316 4.470 0.003 0.000 0.232 64 S C 1.673 176.246 174.600 -0.045 0.000 1.025 64 S CA 1.136 59.334 58.200 -0.003 0.000 0.993 64 S CB -0.004 63.199 63.200 0.005 0.000 0.808 64 S HN 0.277 nan 8.310 nan 0.000 0.478 65 K N 1.061 121.422 120.400 -0.065 0.000 2.202 65 K HA 0.113 4.435 4.320 0.003 0.000 0.201 65 K C 2.627 179.177 176.600 -0.083 0.000 1.051 65 K CA 1.019 57.250 56.287 -0.095 0.000 0.977 65 K CB -0.120 32.335 32.500 -0.076 0.000 0.792 65 K HN 0.575 nan 8.250 nan 0.000 0.469 66 S N -0.440 115.226 115.700 -0.056 0.000 2.446 66 S HA 0.074 4.546 4.470 0.003 0.000 0.225 66 S C 1.634 176.211 174.600 -0.038 0.000 1.016 66 S CA 0.619 58.792 58.200 -0.044 0.000 0.943 66 S CB 0.152 63.333 63.200 -0.033 0.000 0.786 66 S HN 0.407 nan 8.310 nan 0.000 0.508 67 G N 1.523 110.303 108.800 -0.032 0.000 2.159 67 G HA2 -0.329 3.633 3.960 0.003 0.000 0.256 67 G HA3 -0.329 3.633 3.960 0.003 0.000 0.256 67 G C -0.119 174.777 174.900 -0.007 0.000 0.977 67 G CA 0.348 45.438 45.100 -0.017 0.000 0.652 67 G HN 0.905 nan 8.290 nan 0.000 0.531 68 E N 0.506 120.701 120.200 -0.009 0.000 2.467 68 E HA 0.171 4.523 4.350 0.003 0.000 0.264 68 E C 0.584 177.187 176.600 0.006 0.000 1.020 68 E CA 0.116 56.514 56.400 -0.002 0.000 0.945 68 E CB 0.272 29.970 29.700 -0.004 0.000 0.942 68 E HN 0.519 nan 8.360 nan 0.000 0.449 69 Q N 2.907 122.714 119.800 0.011 0.000 2.352 69 Q HA 0.109 4.451 4.340 0.003 0.000 0.260 69 Q C -0.338 175.677 176.000 0.025 0.000 0.976 69 Q CA -0.676 55.138 55.803 0.018 0.000 0.881 69 Q CB 0.653 29.403 28.738 0.020 0.000 1.235 69 Q HN 0.588 nan 8.270 nan 0.000 0.419 70 L N 6.471 127.712 121.223 0.029 0.000 2.640 70 L HA 0.065 4.407 4.340 0.003 0.000 0.280 70 L C -2.264 174.638 176.870 0.052 0.000 1.229 70 L CA -0.349 54.516 54.840 0.041 0.000 0.919 70 L CB 0.062 42.147 42.059 0.043 0.000 1.168 70 L HN 0.556 nan 8.230 nan 0.000 0.496 71 P HA 0.129 nan 4.420 nan 0.000 0.264 71 P C -0.776 176.573 177.300 0.081 0.000 1.193 71 P CA 0.065 63.210 63.100 0.075 0.000 0.763 71 P CB 0.491 32.250 31.700 0.099 0.000 0.810 72 A N 3.235 126.097 122.820 0.070 0.000 2.565 72 A HA 0.289 4.611 4.320 0.003 0.000 0.237 72 A C 0.087 177.726 177.584 0.092 0.000 1.053 72 A CA 0.430 52.508 52.037 0.070 0.000 0.755 72 A CB -0.202 18.832 19.000 0.055 0.000 0.980 72 A HN 0.470 nan 8.150 nan 0.000 0.506 73 V N 2.490 122.461 119.914 0.096 0.000 2.932 73 V HA 0.527 4.649 4.120 0.003 0.000 0.307 73 V C -1.699 174.452 176.094 0.094 0.000 1.147 73 V CA -0.707 61.670 62.300 0.129 0.000 0.951 73 V CB 2.295 34.201 31.823 0.138 0.000 1.031 73 V HN 1.002 nan 8.190 nan 0.000 0.426 74 D N 6.202 126.676 120.400 0.123 0.000 2.460 74 D HA 0.511 5.153 4.640 0.003 0.000 0.232 74 D C -1.797 174.526 176.300 0.040 0.000 1.079 74 D CA -1.983 52.050 54.000 0.056 0.000 0.864 74 D CB 2.242 43.065 40.800 0.039 0.000 1.048 74 D HN 0.300 nan 8.370 nan 0.000 0.523 75 P HA -0.095 nan 4.420 nan 0.000 0.219 75 P C 0.571 177.790 177.300 -0.135 0.000 1.146 75 P CA 1.024 63.845 63.100 -0.466 0.000 0.808 75 P CB -0.062 31.331 31.700 -0.512 0.000 0.779 79 A N -0.082 122.789 122.820 0.084 0.000 1.978 79 A HA -0.123 4.199 4.320 0.003 0.000 0.220 79 A C 1.901 179.525 177.584 0.067 0.000 1.170 79 A CA 1.879 53.957 52.037 0.068 0.000 0.636 79 A CB -0.173 18.840 19.000 0.023 0.000 0.810 79 A HN 0.234 nan 8.150 nan 0.000 0.448 80 E N -0.191 120.036 120.200 0.046 0.000 2.444 80 E HA 0.187 4.539 4.350 0.003 0.000 0.191 80 E C -0.234 176.404 176.600 0.062 0.000 1.041 80 E CA -0.148 56.276 56.400 0.040 0.000 0.883 80 E CB 0.072 29.779 29.700 0.011 0.000 1.024 80 E HN 0.312 nan 8.360 nan 0.000 0.470 81 V N 2.761 122.742 119.914 0.111 0.000 2.655 81 V HA -0.021 4.101 4.120 0.003 0.000 0.300 81 V C 0.966 177.126 176.094 0.111 0.000 1.044 81 V CA -0.286 62.099 62.300 0.140 0.000 1.095 81 V CB 0.912 32.883 31.823 0.246 0.000 0.952 81 V HN 0.224 nan 8.190 nan 0.000 0.485 82 S N 3.457 119.209 115.700 0.087 0.000 2.568 82 S HA 0.012 4.484 4.470 0.003 0.000 0.282 82 S C 0.855 175.488 174.600 0.054 0.000 1.338 82 S CA -0.056 58.179 58.200 0.059 0.000 1.045 82 S CB 0.965 64.190 63.200 0.042 0.000 0.873 82 S HN 0.715 nan 8.310 nan 0.000 0.516 83 Q N 1.865 121.686 119.800 0.034 0.000 2.135 83 Q HA -0.142 4.200 4.340 0.003 0.000 0.204 83 Q C 2.085 178.079 176.000 -0.011 0.000 0.981 83 Q CA 2.146 57.961 55.803 0.020 0.000 0.856 83 Q CB -0.322 28.423 28.738 0.012 0.000 0.902 83 Q HN 0.900 nan 8.270 nan 0.000 0.425 84 K N -0.971 119.415 120.400 -0.023 0.000 2.026 84 K HA -0.122 4.200 4.320 0.003 0.000 0.208 84 K C 2.092 178.625 176.600 -0.112 0.000 1.048 84 K CA 1.607 57.854 56.287 -0.067 0.000 0.929 84 K CB -0.194 32.272 32.500 -0.057 0.000 0.713 84 K HN 0.149 nan 8.250 nan 0.000 0.439 85 S N 1.159 116.831 115.700 -0.046 0.000 2.356 85 S HA -0.094 4.378 4.470 0.003 0.000 0.223 85 S C 1.872 176.450 174.600 -0.036 0.000 1.032 85 S CA 1.221 59.407 58.200 -0.023 0.000 1.005 85 S CB -0.225 63.061 63.200 0.144 0.000 0.867 85 S HN 0.249 nan 8.310 nan 0.000 0.449 86 L N 1.282 122.512 121.223 0.013 0.000 2.046 86 L HA -0.156 4.186 4.340 0.003 0.000 0.208 86 L C 2.117 178.947 176.870 -0.067 0.000 1.077 86 L CA 1.124 55.966 54.840 0.004 0.000 0.747 86 L CB -0.587 41.501 42.059 0.047 0.000 0.896 86 L HN 0.191 nan 8.230 nan 0.000 0.432 87 D N -0.075 120.272 120.400 -0.088 0.000 2.117 87 D HA -0.126 4.516 4.640 0.003 0.000 0.198 87 D C 2.400 178.603 176.300 -0.162 0.000 0.982 87 D CA 1.087 55.025 54.000 -0.103 0.000 0.828 87 D CB -0.161 40.585 40.800 -0.089 0.000 0.967 87 D HN 0.230 nan 8.370 nan 0.000 0.464 88 L N 0.692 121.736 121.223 -0.299 0.000 2.017 88 L HA -0.152 4.190 4.340 0.003 0.000 0.208 88 L C 2.531 179.206 176.870 -0.325 0.000 1.073 88 L CA 1.225 55.775 54.840 -0.484 0.000 0.745 88 L CB -0.453 40.971 42.059 -1.060 0.000 0.894 88 L HN -0.022 nan 8.230 nan 0.000 0.432 89 A N -0.018 122.685 122.820 -0.194 0.000 1.902 89 A HA -0.314 4.008 4.320 0.003 0.000 0.217 89 A C 1.965 179.570 177.584 0.036 0.000 1.181 89 A CA 2.227 54.336 52.037 0.120 0.000 0.623 89 A CB -0.768 18.340 19.000 0.179 0.000 0.818 89 A HN 0.484 nan 8.150 nan 0.000 0.443 90 D N -1.146 119.227 120.400 -0.045 0.000 2.123 90 D HA -0.239 4.403 4.640 0.003 0.000 0.196 90 D C 2.106 178.403 176.300 -0.003 0.000 0.992 90 D CA 1.676 55.645 54.000 -0.052 0.000 0.833 90 D CB -0.152 40.602 40.800 -0.076 0.000 0.954 90 D HN 0.618 nan 8.370 nan 0.000 0.455 91 Q N -0.383 119.419 119.800 0.003 0.000 2.084 91 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 91 Q C 2.095 178.185 176.000 0.151 0.000 0.978 91 Q CA 1.441 57.278 55.803 0.057 0.000 0.844 91 Q CB 0.065 28.819 28.738 0.027 0.000 0.898 91 Q HN 0.240 nan 8.270 nan 0.000 0.426 92 V N -0.102 119.921 119.914 0.182 0.000 2.343 92 V HA -0.238 3.884 4.120 0.003 0.000 0.247 92 V C 2.306 178.507 176.094 0.178 0.000 1.051 92 V CA 1.478 63.943 62.300 0.276 0.000 1.036 92 V CB -0.430 31.581 31.823 0.313 0.000 0.654 92 V HN 0.265 nan 8.190 nan 0.000 0.451 93 V N -0.283 119.692 119.914 0.103 0.000 2.287 93 V HA -0.272 3.850 4.120 0.003 0.000 0.248 93 V C 2.622 178.726 176.094 0.017 0.000 1.053 93 V CA 1.866 64.189 62.300 0.040 0.000 1.027 93 V CB -0.701 31.121 31.823 -0.001 0.000 0.646 93 V HN 0.530 nan 8.190 nan 0.000 0.447 94 Q N -0.542 119.272 119.800 0.023 0.000 2.119 94 Q HA -0.221 4.121 4.340 0.003 0.000 0.201 94 Q C 2.169 178.166 176.000 -0.005 0.000 0.972 94 Q CA 2.098 57.899 55.803 -0.003 0.000 0.847 94 Q CB -0.665 28.073 28.738 0.001 0.000 0.903 94 Q HN 0.878 nan 8.270 nan 0.000 0.433 95 H N 0.694 119.728 119.070 -0.059 0.000 2.353 95 H HA -0.043 4.516 4.556 0.003 0.000 0.300 95 H C 1.946 177.179 175.328 -0.159 0.000 1.090 95 H CA 1.683 57.647 56.048 -0.141 0.000 1.327 95 H CB -0.169 29.433 29.762 -0.267 0.000 1.383 95 H HN 0.143 nan 8.280 nan 0.000 0.508 96 I N -0.037 120.438 120.570 -0.158 0.000 2.226 96 I HA -0.048 4.124 4.170 0.003 0.000 0.245 96 I C 1.396 177.425 176.117 -0.146 0.000 1.100 96 I CA 0.853 62.046 61.300 -0.177 0.000 1.374 96 I CB -0.655 37.315 38.000 -0.050 0.000 1.057 96 I HN 0.626 nan 8.210 nan 0.000 0.413 97 G N -0.420 108.312 108.800 -0.113 0.000 2.758 97 G HA2 -0.271 3.691 3.960 0.003 0.000 0.686 97 G HA3 -0.271 3.691 3.960 0.003 0.000 0.686 97 G C -0.024 174.850 174.900 -0.043 0.000 1.389 97 G CA -0.167 44.848 45.100 -0.142 0.000 0.845 97 G HN 0.623 nan 8.290 nan 0.000 0.572 98 H N -2.554 116.481 119.070 -0.058 0.000 2.776 98 H HA -0.160 4.397 4.556 0.003 0.000 0.300 98 H C 0.752 176.055 175.328 -0.041 0.000 1.161 98 H CA 1.289 57.309 56.048 -0.047 0.000 1.147 98 H CB -1.476 28.256 29.762 -0.049 0.000 1.366 98 H HN 0.633 nan 8.280 nan 0.000 0.397 99 L N 0.007 121.240 121.223 0.018 0.000 2.333 99 L HA 0.405 4.747 4.340 0.003 0.000 0.263 99 L C 0.447 177.311 176.870 -0.010 0.000 1.014 99 L CA -1.243 53.600 54.840 0.006 0.000 0.820 99 L CB 1.627 43.681 42.059 -0.007 0.000 1.352 99 L HN 0.042 nan 8.230 nan 0.000 0.421 100 E N 0.722 120.920 120.200 -0.003 0.000 2.354 100 E HA 0.066 4.418 4.350 0.003 0.000 0.269 100 E C 0.935 177.518 176.600 -0.029 0.000 1.036 100 E CA -0.169 56.227 56.400 -0.008 0.000 0.876 100 E CB 1.668 31.373 29.700 0.009 0.000 1.009 100 E HN 0.315 nan 8.360 nan 0.000 0.416 101 V N 2.405 122.296 119.914 -0.038 0.000 2.324 101 V HA -0.326 3.796 4.120 0.003 0.000 0.250 101 V C 2.019 178.027 176.094 -0.144 0.000 1.060 101 V CA 2.611 64.864 62.300 -0.077 0.000 1.042 101 V CB -0.705 31.081 31.823 -0.062 0.000 0.650 101 V HN 0.812 nan 8.190 nan 0.000 0.450 102 A N -0.890 121.878 122.820 -0.088 0.000 2.216 102 A HA -0.139 4.183 4.320 0.003 0.000 0.214 102 A C 2.031 179.554 177.584 -0.102 0.000 1.160 102 A CA 0.969 52.947 52.037 -0.098 0.000 0.725 102 A CB -0.415 18.685 19.000 0.167 0.000 0.784 102 A HN 0.569 nan 8.150 nan 0.000 0.472 103 E N 0.839 120.999 120.200 -0.068 0.000 2.273 103 E HA -0.251 4.102 4.350 0.003 0.000 0.198 103 E C 1.891 178.446 176.600 -0.074 0.000 1.002 103 E CA 1.528 57.916 56.400 -0.020 0.000 0.828 103 E CB -0.263 29.438 29.700 0.001 0.000 0.747 103 E HN 0.965 nan 8.360 nan 0.000 0.491 104 K N 0.065 120.324 120.400 -0.236 0.000 2.209 104 K HA -0.176 4.146 4.320 0.003 0.000 0.204 104 K C 1.742 178.169 176.600 -0.288 0.000 1.048 104 K CA 1.228 57.362 56.287 -0.255 0.000 0.940 104 K CB -0.442 31.842 32.500 -0.360 0.000 0.729 104 K HN 0.064 nan 8.250 nan 0.000 0.451 105 Y N 1.772 121.909 120.300 -0.271 0.000 2.089 105 Y HA -0.160 4.391 4.550 0.002 0.000 0.282 105 Y C 2.603 178.215 175.900 -0.481 0.000 1.139 105 Y CA 0.815 58.491 58.100 -0.706 0.000 1.123 105 Y CB -0.802 36.796 38.460 -1.437 0.000 0.980 105 Y HN -0.184 nan 8.280 nan 0.000 0.493 106 V N -0.090 119.762 119.914 -0.102 0.000 2.343 106 V HA -0.257 3.865 4.120 0.003 0.000 0.247 106 V C 2.341 178.516 176.094 0.135 0.000 1.051 106 V CA 1.584 63.948 62.300 0.107 0.000 1.036 106 V CB -0.864 31.003 31.823 0.072 0.000 0.654 106 V HN 0.352 nan 8.190 nan 0.000 0.451 107 L N 1.180 122.490 121.223 0.145 0.000 2.083 107 L HA -0.148 4.194 4.340 0.003 0.000 0.209 107 L C 2.707 179.775 176.870 0.330 0.000 1.083 107 L CA 2.435 57.406 54.840 0.218 0.000 0.752 107 L CB -0.790 41.403 42.059 0.223 0.000 0.899 107 L HN 0.508 nan 8.230 nan 0.000 0.433 108 S N -0.735 115.148 115.700 0.306 0.000 2.400 108 S HA -0.181 4.291 4.470 0.003 0.000 0.232 108 S C 1.978 176.800 174.600 0.371 0.000 1.025 108 S CA 1.290 59.722 58.200 0.386 0.000 0.993 108 S CB -0.808 62.549 63.200 0.262 0.000 0.808 108 S HN 0.407 nan 8.310 nan 0.000 0.478 109 I N 2.399 123.154 120.570 0.308 0.000 2.361 109 I HA -0.117 4.055 4.170 0.003 0.000 0.251 109 I C 2.537 178.713 176.117 0.099 0.000 1.133 109 I CA 1.177 62.588 61.300 0.185 0.000 1.413 109 I CB -1.819 36.252 38.000 0.118 0.000 1.073 109 I HN 0.471 nan 8.210 nan 0.000 0.424 110 H N -0.192 118.914 119.070 0.060 0.000 2.321 110 H HA -0.141 4.417 4.556 0.003 0.000 0.300 110 H C 2.366 177.748 175.328 0.091 0.000 1.087 110 H CA 1.639 57.691 56.048 0.006 0.000 1.319 110 H CB -0.272 29.396 29.762 -0.156 0.000 1.379 110 H HN 0.224 nan 8.280 nan 0.000 0.501 111 F N 1.183 121.336 119.950 0.337 0.000 2.186 111 F HA -0.122 4.406 4.527 0.003 0.000 0.299 111 F C 2.681 178.539 175.800 0.096 0.000 1.090 111 F CA 1.139 59.264 58.000 0.207 0.000 1.307 111 F CB -0.283 38.805 39.000 0.145 0.000 1.019 111 F HN 0.096 nan 8.300 nan 0.000 0.489 112 E N 0.459 120.825 120.200 0.277 0.000 2.051 112 E HA -0.154 4.198 4.350 0.003 0.000 0.192 112 E C 2.256 178.915 176.600 0.098 0.000 0.991 112 E CA 1.326 57.821 56.400 0.159 0.000 0.799 112 E CB -0.398 29.391 29.700 0.147 0.000 0.748 112 E HN 0.229 nan 8.360 nan 0.000 0.449 113 A N 0.605 123.477 122.820 0.086 0.000 1.933 113 A HA -0.071 4.251 4.320 0.003 0.000 0.218 113 A C 2.382 179.996 177.584 0.051 0.000 1.175 113 A CA 1.908 53.974 52.037 0.049 0.000 0.628 113 A CB -0.910 18.101 19.000 0.019 0.000 0.814 113 A HN 0.359 nan 8.150 nan 0.000 0.444 114 A N -1.005 121.851 122.820 0.060 0.000 2.067 114 A HA -0.142 4.180 4.320 0.003 0.000 0.219 114 A C 1.959 179.509 177.584 -0.057 0.000 1.158 114 A CA 1.473 53.487 52.037 -0.038 0.000 0.661 114 A CB -0.381 18.433 19.000 -0.312 0.000 0.801 114 A HN 0.661 nan 8.150 nan 0.000 0.452 115 Q N -1.514 118.279 119.800 -0.011 0.000 2.360 115 Q HA 0.020 4.362 4.340 0.003 0.000 0.202 115 Q C -0.182 175.823 176.000 0.008 0.000 0.915 115 Q CA 0.271 56.072 55.803 -0.004 0.000 0.943 115 Q CB 0.370 29.116 28.738 0.015 0.000 1.064 115 Q HN 0.552 nan 8.270 nan 0.000 0.511 116 D N 0.411 120.819 120.400 0.013 0.000 2.870 116 D HA -0.174 4.468 4.640 0.003 0.000 0.228 116 D C -0.065 176.244 176.300 0.015 0.000 1.147 116 D CA 0.861 54.869 54.000 0.013 0.000 0.757 116 D CB -0.631 40.174 40.800 0.009 0.000 1.091 116 D HN 0.285 nan 8.370 nan 0.000 0.429 117 K N -0.287 120.127 120.400 0.023 0.000 2.387 117 K HA 0.259 4.582 4.320 0.003 0.000 0.198 117 K C 1.110 177.723 176.600 0.022 0.000 1.022 117 K CA 0.054 56.355 56.287 0.024 0.000 1.128 117 K CB 0.886 33.406 32.500 0.033 0.000 0.853 117 K HN 0.335 nan 8.250 nan 0.000 0.523 118 I N 0.000 120.580 120.570 0.017 0.000 2.984 118 I HA 0.000 4.172 4.170 0.003 0.000 0.288 118 I CA 0.000 61.304 61.300 0.007 0.000 1.566 118 I CB 0.000 38.002 38.000 0.004 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494