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 3c8l_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXARKRLIIE XGXGIDQHGQ EPTIAASRAV RNAIAHNALP GVWEVAGLSH DATA SEQUENCE PNEXIIEVQV AVPYPEQVRE EEVLAVLPFG RKTLTVESGG XIVQGRAIPE DATA SEQUENCE LNDKNDEXLI AIAAVTVLIE N 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.907 174.900 0.011 0.000 0.946 0 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 R N 0.856 121.366 120.500 0.016 0.000 2.774 3 R HA 0.779 5.119 4.340 -0.000 0.000 0.272 3 R C -0.977 175.334 176.300 0.018 0.000 1.000 3 R CA -0.945 55.166 56.100 0.019 0.000 0.906 3 R CB 2.020 32.334 30.300 0.023 0.000 1.227 3 R HN 0.673 nan 8.270 nan 0.000 0.468 4 K N 1.803 122.215 120.400 0.020 0.000 2.182 4 K HA 0.344 4.664 4.320 -0.000 0.000 0.262 4 K C -0.658 175.954 176.600 0.021 0.000 0.957 4 K CA -0.757 55.541 56.287 0.018 0.000 0.842 4 K CB 1.459 33.968 32.500 0.016 0.000 1.099 4 K HN 0.536 nan 8.250 nan 0.000 0.438 5 R N 4.088 124.599 120.500 0.019 0.000 2.442 5 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 5 R C 0.695 177.008 176.300 0.022 0.000 1.069 5 R CA -0.022 56.090 56.100 0.021 0.000 1.022 5 R CB 0.541 30.851 30.300 0.017 0.000 0.976 5 R HN 0.624 nan 8.270 nan 0.000 0.443 6 L N 2.679 123.919 121.223 0.028 0.000 2.379 6 L HA 0.324 4.664 4.340 -0.000 0.000 0.190 6 L C 0.619 177.505 176.870 0.027 0.000 1.111 6 L CA 0.584 55.441 54.840 0.028 0.000 0.820 6 L CB 0.212 42.294 42.059 0.037 0.000 1.046 6 L HN 0.490 nan 8.230 nan 0.000 0.485 7 I N -0.128 120.462 120.570 0.033 0.000 2.769 7 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 7 I C -1.180 174.954 176.117 0.028 0.000 1.128 7 I CA -0.485 60.833 61.300 0.031 0.000 1.031 7 I CB 3.176 41.200 38.000 0.041 0.000 1.235 7 I HN -0.051 nan 8.210 nan 0.000 0.423 8 I N 4.197 124.780 120.570 0.021 0.000 2.447 8 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 8 I C -0.427 175.697 176.117 0.012 0.000 1.023 8 I CA -0.389 60.920 61.300 0.015 0.000 1.083 8 I CB 1.789 39.795 38.000 0.010 0.000 1.245 8 I HN 0.581 nan 8.210 nan 0.000 0.434 14 I N 1.072 121.621 120.570 -0.034 0.000 2.533 14 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 14 I C -1.365 174.720 176.117 -0.054 0.000 1.056 14 I CA -0.791 60.486 61.300 -0.038 0.000 1.057 14 I CB 2.564 40.539 38.000 -0.042 0.000 1.240 14 I HN 0.485 nan 8.210 nan 0.000 0.423 15 D N 5.484 125.857 120.400 -0.045 0.000 2.443 15 D HA 0.195 4.834 4.640 -0.000 0.000 0.221 15 D C 0.571 176.815 176.300 -0.093 0.000 1.097 15 D CA -0.112 53.851 54.000 -0.062 0.000 0.865 15 D CB 1.097 41.890 40.800 -0.012 0.000 1.034 15 D HN 0.464 nan 8.370 nan 0.000 0.511 16 Q N 1.769 121.444 119.800 -0.208 0.000 2.311 16 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 16 Q C 0.805 176.713 176.000 -0.153 0.000 0.954 16 Q CA 0.742 56.419 55.803 -0.210 0.000 0.885 16 Q CB 0.261 28.837 28.738 -0.270 0.000 0.963 16 Q HN 0.649 nan 8.270 nan 0.000 0.471 17 H N -0.547 118.527 119.070 0.006 0.000 2.497 17 H HA 0.209 4.765 4.556 -0.000 0.000 0.282 17 H C 1.103 176.432 175.328 0.002 0.000 1.003 17 H CA 1.148 57.198 56.048 0.003 0.000 1.307 17 H CB 0.382 30.143 29.762 -0.001 0.000 1.437 17 H HN 0.276 nan 8.280 nan 0.000 0.544 18 G N 0.481 109.341 108.800 0.100 0.000 2.662 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 18 G C -0.115 174.805 174.900 0.033 0.000 1.271 18 G CA -0.126 45.010 45.100 0.059 0.000 0.816 18 G HN 0.310 nan 8.290 nan 0.000 0.608 19 Q N -1.794 117.999 119.800 -0.013 0.000 2.324 19 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 19 Q C 0.191 176.171 176.000 -0.034 0.000 0.645 19 Q CA 1.911 57.676 55.803 -0.064 0.000 1.377 19 Q CB -0.776 27.929 28.738 -0.055 0.000 1.486 19 Q HN 0.670 nan 8.270 nan 0.000 0.796 20 E N -0.141 120.062 120.200 0.006 0.000 3.303 20 E HA 0.151 4.501 4.350 -0.000 0.000 0.215 20 E C -1.978 174.640 176.600 0.029 0.000 1.181 20 E CA -1.477 54.932 56.400 0.014 0.000 0.998 20 E CB 1.007 30.719 29.700 0.020 0.000 1.312 20 E HN 0.110 nan 8.360 nan 0.000 0.412 21 P HA -0.134 nan 4.420 nan 0.000 0.219 21 P C 1.281 178.602 177.300 0.034 0.000 1.146 21 P CA 1.106 64.246 63.100 0.065 0.000 0.808 21 P CB 0.233 32.002 31.700 0.114 0.000 0.779 22 T N 0.456 115.024 114.554 0.024 0.000 2.720 22 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 22 T C 1.796 176.499 174.700 0.005 0.000 1.037 22 T CA 1.066 63.173 62.100 0.012 0.000 1.144 22 T CB -0.504 68.369 68.868 0.008 0.000 0.864 22 T HN 0.002 nan 8.240 nan 0.000 0.444 23 I N 1.519 122.092 120.570 0.006 0.000 2.252 23 I HA -0.046 4.124 4.170 -0.000 0.000 0.245 23 I C 2.925 179.037 176.117 -0.009 0.000 1.102 23 I CA 0.908 62.207 61.300 -0.002 0.000 1.385 23 I CB -1.667 36.334 38.000 0.001 0.000 1.064 23 I HN 0.179 nan 8.210 nan 0.000 0.414 24 A N 1.164 123.982 122.820 -0.004 0.000 1.883 24 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 24 A C 2.595 180.173 177.584 -0.011 0.000 1.186 24 A CA 2.175 54.207 52.037 -0.009 0.000 0.624 24 A CB -0.796 18.206 19.000 0.003 0.000 0.822 24 A HN 0.409 nan 8.150 nan 0.000 0.444 25 A N 0.256 123.073 122.820 -0.005 0.000 1.877 25 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 25 A C 2.545 180.119 177.584 -0.018 0.000 1.186 25 A CA 2.460 54.492 52.037 -0.010 0.000 0.620 25 A CB -1.036 17.962 19.000 -0.003 0.000 0.822 25 A HN 1.015 nan 8.150 nan 0.000 0.443 26 S N -0.069 115.620 115.700 -0.017 0.000 2.368 26 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 26 S C 1.998 176.580 174.600 -0.030 0.000 1.029 26 S CA 1.226 59.412 58.200 -0.024 0.000 0.988 26 S CB -0.476 62.713 63.200 -0.019 0.000 0.838 26 S HN 0.593 nan 8.310 nan 0.000 0.462 27 R N 1.420 121.903 120.500 -0.029 0.000 2.096 27 R HA 0.113 4.453 4.340 -0.000 0.000 0.235 27 R C 2.734 179.008 176.300 -0.044 0.000 1.127 27 R CA 1.175 57.254 56.100 -0.036 0.000 0.968 27 R CB -0.732 29.547 30.300 -0.034 0.000 0.861 27 R HN 0.586 nan 8.270 nan 0.000 0.440 28 A N 0.622 123.419 122.820 -0.039 0.000 1.902 28 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 28 A C 2.324 179.878 177.584 -0.049 0.000 1.181 28 A CA 1.350 53.362 52.037 -0.042 0.000 0.623 28 A CB -0.504 18.477 19.000 -0.032 0.000 0.818 28 A HN 0.110 nan 8.150 nan 0.000 0.443 29 V N 0.012 119.899 119.914 -0.046 0.000 2.343 29 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 29 V C 2.650 178.706 176.094 -0.065 0.000 1.051 29 V CA 2.277 64.546 62.300 -0.052 0.000 1.036 29 V CB -0.811 30.983 31.823 -0.049 0.000 0.654 29 V HN 0.637 nan 8.190 nan 0.000 0.451 30 R N 0.377 120.839 120.500 -0.063 0.000 2.073 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 30 R C 2.171 178.415 176.300 -0.094 0.000 1.134 30 R CA 1.904 57.963 56.100 -0.069 0.000 0.952 30 R CB -0.253 30.014 30.300 -0.055 0.000 0.850 30 R HN 0.535 nan 8.270 nan 0.000 0.433 31 N N 0.555 119.192 118.700 -0.105 0.000 2.309 31 N HA -0.112 4.627 4.740 -0.000 0.000 0.182 31 N C 1.466 176.875 175.510 -0.168 0.000 1.018 31 N CA 1.217 54.170 53.050 -0.161 0.000 0.876 31 N CB -0.268 38.141 38.487 -0.129 0.000 0.972 31 N HN 0.288 nan 8.380 nan 0.000 0.434 32 A N 1.236 123.992 122.820 -0.106 0.000 1.930 32 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 32 A C 2.055 179.596 177.584 -0.072 0.000 1.175 32 A CA 1.109 53.098 52.037 -0.080 0.000 0.627 32 A CB -0.480 18.487 19.000 -0.054 0.000 0.815 32 A HN 0.458 nan 8.150 nan 0.000 0.443 33 I N -4.919 115.606 120.570 -0.075 0.000 4.070 33 I HA 0.420 4.590 4.170 -0.000 0.000 0.328 33 I C 1.994 178.093 176.117 -0.030 0.000 1.298 33 I CA 0.776 62.048 61.300 -0.047 0.000 1.173 33 I CB 0.039 38.003 38.000 -0.060 0.000 1.051 33 I HN 0.091 nan 8.210 nan 0.000 0.409 34 A N 1.410 124.187 122.820 -0.071 0.000 1.972 34 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 34 A C 1.800 179.477 177.584 0.155 0.000 1.169 34 A CA 1.575 53.609 52.037 -0.006 0.000 0.635 34 A CB -1.264 17.693 19.000 -0.071 0.000 0.810 34 A HN 0.734 nan 8.150 nan 0.000 0.446 35 H N -1.017 118.056 119.070 0.005 0.000 2.520 35 H HA 0.185 4.741 4.556 -0.001 0.000 0.284 35 H C -0.536 174.801 175.328 0.015 0.000 1.037 35 H CA -0.637 55.416 56.048 0.009 0.000 1.168 35 H CB 0.215 29.980 29.762 0.006 0.000 1.497 35 H HN 0.365 nan 8.280 nan 0.000 0.547 36 N N 0.923 119.699 118.700 0.127 0.000 2.265 36 N HA 0.556 5.296 4.740 -0.000 0.000 0.300 36 N C -0.966 174.596 175.510 0.086 0.000 1.148 36 N CA -0.491 52.612 53.050 0.090 0.000 0.772 36 N CB 2.441 40.970 38.487 0.070 0.000 1.434 36 N HN 0.135 nan 8.380 nan 0.000 0.481 37 A N 0.876 123.746 122.820 0.084 0.000 2.401 37 A HA 0.717 5.037 4.320 -0.000 0.000 0.310 37 A C -0.771 176.877 177.584 0.107 0.000 1.075 37 A CA -0.604 51.492 52.037 0.097 0.000 0.746 37 A CB 0.815 19.864 19.000 0.082 0.000 1.277 37 A HN 0.582 nan 8.150 nan 0.000 0.425 38 L N 3.132 124.442 121.223 0.144 0.000 2.784 38 L HA 0.293 4.633 4.340 -0.000 0.000 0.241 38 L C -1.578 175.404 176.870 0.187 0.000 1.352 38 L CA -1.366 53.570 54.840 0.160 0.000 0.911 38 L CB 1.122 43.310 42.059 0.215 0.000 1.227 38 L HN 0.591 nan 8.230 nan 0.000 0.501 39 P HA -0.106 nan 4.420 nan 0.000 0.217 39 P C 1.102 178.477 177.300 0.126 0.000 1.150 39 P CA 1.297 64.489 63.100 0.153 0.000 0.832 39 P CB 0.497 32.245 31.700 0.080 0.000 0.787 40 G N -1.302 107.489 108.800 -0.015 0.000 3.528 40 G HA2 0.179 4.139 3.960 -0.000 0.000 0.266 40 G HA3 0.179 4.139 3.960 -0.000 0.000 0.266 40 G C 1.220 175.957 174.900 -0.272 0.000 1.004 40 G CA -0.043 44.908 45.100 -0.247 0.000 0.853 40 G HN 0.042 nan 8.290 nan 0.000 0.501 41 V N 1.444 121.314 119.914 -0.072 0.000 2.343 41 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 41 V C 2.710 178.805 176.094 0.001 0.000 1.051 41 V CA 2.085 64.383 62.300 -0.003 0.000 1.036 41 V CB -0.649 31.231 31.823 0.094 0.000 0.654 41 V HN 0.812 nan 8.190 nan 0.000 0.451 42 W N 0.797 122.072 121.300 -0.042 0.000 2.392 42 W HA -0.092 4.568 4.660 -0.000 0.000 0.279 42 W C 1.699 178.191 176.519 -0.045 0.000 1.225 42 W CA 1.282 58.593 57.345 -0.056 0.000 1.233 42 W CB -0.856 28.529 29.460 -0.124 0.000 1.122 42 W HN 0.327 nan 8.180 nan 0.000 0.561 43 E N 0.999 120.744 120.200 -0.758 0.000 2.170 43 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 43 E C 2.494 178.893 176.600 -0.334 0.000 0.981 43 E CA 1.402 57.361 56.400 -0.734 0.000 0.830 43 E CB -0.000 29.065 29.700 -1.057 0.000 0.775 43 E HN 0.197 nan 8.360 nan 0.000 0.470 44 V N -1.514 118.248 119.914 -0.254 0.000 2.871 44 V HA 0.100 4.220 4.120 -0.000 0.000 0.256 44 V C 1.938 177.987 176.094 -0.075 0.000 1.082 44 V CA 1.325 63.542 62.300 -0.139 0.000 1.105 44 V CB -0.204 31.555 31.823 -0.107 0.000 0.713 44 V HN 0.132 nan 8.190 nan 0.000 0.473 45 A N 0.291 123.080 122.820 -0.051 0.000 2.259 45 A HA 0.473 4.792 4.320 -0.000 0.000 0.208 45 A C 2.059 179.649 177.584 0.010 0.000 1.201 45 A CA 0.814 52.851 52.037 0.001 0.000 0.824 45 A CB -1.119 17.908 19.000 0.045 0.000 0.838 45 A HN 1.710 nan 8.150 nan 0.000 0.485 46 G N -1.088 107.701 108.800 -0.019 0.000 2.155 46 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 46 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 46 G C 0.110 175.042 174.900 0.054 0.000 0.983 46 G CA 0.598 45.700 45.100 0.003 0.000 0.676 46 G HN 0.487 nan 8.290 nan 0.000 0.528 47 L N -0.686 120.602 121.223 0.108 0.000 2.379 47 L HA 0.693 5.032 4.340 -0.000 0.000 0.269 47 L C 1.842 178.907 176.870 0.325 0.000 1.084 47 L CA 0.108 55.068 54.840 0.200 0.000 0.802 47 L CB 1.303 43.511 42.059 0.248 0.000 1.175 47 L HN 0.193 nan 8.230 nan 0.000 0.448 48 S N 0.115 115.986 115.700 0.286 0.000 2.501 48 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 48 S C 0.531 175.338 174.600 0.345 0.000 0.997 48 S CA 0.689 59.084 58.200 0.326 0.000 0.919 48 S CB 0.001 63.306 63.200 0.174 0.000 0.778 48 S HN 0.710 nan 8.310 nan 0.000 0.523 49 H N -0.674 118.413 119.070 0.028 0.000 3.094 49 H HA 0.236 4.792 4.556 -0.000 0.000 0.346 49 H C -2.771 172.240 175.328 -0.528 0.000 1.238 49 H CA -0.883 54.847 56.048 -0.530 0.000 1.209 49 H CB 2.275 31.831 29.762 -0.343 0.000 1.911 49 H HN -0.168 nan 8.280 nan 0.000 0.540 50 P HA -0.136 nan 4.420 nan 0.000 0.221 50 P C 0.972 178.022 177.300 -0.416 0.000 1.145 50 P CA 1.220 63.820 63.100 -0.833 0.000 0.795 50 P CB 0.354 31.150 31.700 -1.508 0.000 0.775 51 N N -0.282 118.388 118.700 -0.051 0.000 2.520 51 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 51 N C 0.681 176.239 175.510 0.080 0.000 1.068 51 N CA 0.489 53.592 53.050 0.089 0.000 0.911 51 N CB -0.155 38.353 38.487 0.035 0.000 0.961 51 N HN 0.271 nan 8.380 nan 0.000 0.446 55 I N 5.379 125.988 120.570 0.064 0.000 2.410 55 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 55 I C -0.454 175.677 176.117 0.024 0.000 1.009 55 I CA -0.457 60.870 61.300 0.046 0.000 1.111 55 I CB 1.841 39.863 38.000 0.037 0.000 1.262 55 I HN 0.482 nan 8.210 nan 0.000 0.443 56 E N 5.452 125.663 120.200 0.019 0.000 2.166 56 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 56 E C -1.164 175.437 176.600 0.002 0.000 0.941 56 E CA -0.747 55.659 56.400 0.010 0.000 0.784 56 E CB 3.021 32.728 29.700 0.012 0.000 1.115 56 E HN 0.250 nan 8.360 nan 0.000 0.399 57 V N 3.177 123.089 119.914 -0.004 0.000 2.448 57 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 57 V C -0.341 175.749 176.094 -0.007 0.000 1.025 57 V CA -0.719 61.575 62.300 -0.010 0.000 0.859 57 V CB 1.534 33.347 31.823 -0.017 0.000 0.988 57 V HN 0.642 nan 8.190 nan 0.000 0.431 58 Q N 3.729 123.524 119.800 -0.008 0.000 2.341 58 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 58 Q C -1.822 174.172 176.000 -0.010 0.000 1.013 58 Q CA -0.345 55.454 55.803 -0.007 0.000 0.798 58 Q CB 2.073 30.808 28.738 -0.006 0.000 1.253 58 Q HN 0.599 nan 8.270 nan 0.000 0.457 59 V N 2.413 122.321 119.914 -0.010 0.000 2.555 59 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 59 V C -0.610 175.477 176.094 -0.011 0.000 1.038 59 V CA -0.621 61.672 62.300 -0.011 0.000 0.887 59 V CB 1.641 33.458 31.823 -0.009 0.000 0.991 59 V HN 0.848 nan 8.190 nan 0.000 0.434 60 A N 4.204 127.016 122.820 -0.014 0.000 2.330 60 A HA 0.921 5.240 4.320 -0.000 0.000 0.313 60 A C -1.008 176.564 177.584 -0.020 0.000 1.124 60 A CA -0.595 51.431 52.037 -0.018 0.000 0.774 60 A CB 1.762 20.749 19.000 -0.021 0.000 1.198 60 A HN 1.101 nan 8.150 nan 0.000 0.465 61 V N 3.220 123.120 119.914 -0.024 0.000 3.225 61 V HA 0.623 4.743 4.120 -0.000 0.000 0.293 61 V C -2.950 173.112 176.094 -0.053 0.000 1.405 61 V CA -1.883 60.403 62.300 -0.023 0.000 1.038 61 V CB 2.823 34.648 31.823 0.003 0.000 1.123 61 V HN 0.715 nan 8.190 nan 0.000 0.447 62 P HA 0.360 nan 4.420 nan 0.000 0.271 62 P C -1.255 175.970 177.300 -0.125 0.000 1.218 62 P CA 0.694 63.644 63.100 -0.251 0.000 0.780 62 P CB -0.075 31.431 31.700 -0.324 0.000 0.901 63 Y N 0.057 120.355 120.300 -0.003 0.000 3.125 63 Y HA -0.160 4.390 4.550 -0.000 0.000 0.200 63 Y C -1.049 174.849 175.900 -0.003 0.000 1.373 63 Y CA -0.040 58.059 58.100 -0.003 0.000 1.180 63 Y CB -2.685 35.774 38.460 -0.001 0.000 1.381 63 Y HN 0.475 nan 8.280 nan 0.000 0.501 64 P HA -0.225 nan 4.420 nan 0.000 0.220 64 P C 1.351 178.683 177.300 0.052 0.000 1.148 64 P CA 2.122 65.250 63.100 0.046 0.000 0.803 64 P CB 0.243 31.951 31.700 0.012 0.000 0.782 65 E N 0.872 121.110 120.200 0.063 0.000 2.401 65 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 65 E C 1.406 178.034 176.600 0.048 0.000 1.023 65 E CA 1.029 57.459 56.400 0.050 0.000 0.859 65 E CB -0.843 28.888 29.700 0.051 0.000 0.780 65 E HN 0.416 nan 8.360 nan 0.000 0.523 66 Q N 0.561 120.400 119.800 0.065 0.000 2.319 66 Q HA 0.177 4.517 4.340 -0.000 0.000 0.202 66 Q C -0.021 175.998 176.000 0.032 0.000 0.896 66 Q CA -0.138 55.690 55.803 0.041 0.000 0.942 66 Q CB 1.129 29.889 28.738 0.038 0.000 1.083 66 Q HN 0.041 nan 8.270 nan 0.000 0.510 67 V N 2.289 122.224 119.914 0.035 0.000 2.508 67 V HA 0.080 4.200 4.120 -0.000 0.000 0.281 67 V C 0.361 176.463 176.094 0.013 0.000 1.041 67 V CA 0.058 62.371 62.300 0.023 0.000 1.016 67 V CB 0.814 32.650 31.823 0.021 0.000 0.984 67 V HN 0.209 nan 8.190 nan 0.000 0.478 68 R N 3.754 124.259 120.500 0.008 0.000 2.248 68 R HA 0.136 4.476 4.340 -0.000 0.000 0.337 68 R C 1.246 177.547 176.300 0.001 0.000 1.106 68 R CA -0.196 55.906 56.100 0.004 0.000 0.959 68 R CB 0.688 30.989 30.300 0.001 0.000 1.075 68 R HN 0.849 nan 8.270 nan 0.000 0.480 69 E N 3.416 123.617 120.200 0.001 0.000 2.085 69 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 69 E C 1.304 177.901 176.600 -0.005 0.000 0.994 69 E CA 1.678 58.077 56.400 -0.002 0.000 0.801 69 E CB 0.345 30.044 29.700 -0.001 0.000 0.743 69 E HN 0.596 nan 8.360 nan 0.000 0.453 70 E N 0.949 121.146 120.200 -0.004 0.000 2.110 70 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 70 E C 1.913 178.507 176.600 -0.009 0.000 0.988 70 E CA 1.515 57.911 56.400 -0.006 0.000 0.804 70 E CB -0.483 29.214 29.700 -0.005 0.000 0.745 70 E HN 0.534 nan 8.360 nan 0.000 0.458 71 E N 1.081 121.276 120.200 -0.008 0.000 2.106 71 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 71 E C 2.187 178.779 176.600 -0.014 0.000 0.984 71 E CA 1.186 57.580 56.400 -0.010 0.000 0.806 71 E CB 0.200 29.896 29.700 -0.007 0.000 0.750 71 E HN 0.130 nan 8.360 nan 0.000 0.458 72 V N 1.297 121.203 119.914 -0.014 0.000 2.307 72 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 72 V C 2.441 178.519 176.094 -0.027 0.000 1.045 72 V CA 1.465 63.753 62.300 -0.019 0.000 1.024 72 V CB -0.422 31.392 31.823 -0.014 0.000 0.651 72 V HN 0.360 nan 8.190 nan 0.000 0.449 73 L N 0.223 121.432 121.223 -0.023 0.000 2.201 73 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 73 L C 2.585 179.432 176.870 -0.038 0.000 1.105 73 L CA 1.211 56.033 54.840 -0.030 0.000 0.775 73 L CB -0.705 41.342 42.059 -0.020 0.000 0.913 73 L HN 0.372 nan 8.230 nan 0.000 0.440 74 A N -0.433 122.369 122.820 -0.031 0.000 2.121 74 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 74 A C 2.258 179.814 177.584 -0.046 0.000 1.154 74 A CA 0.988 53.005 52.037 -0.033 0.000 0.679 74 A CB -0.519 18.468 19.000 -0.021 0.000 0.795 74 A HN 0.223 nan 8.150 nan 0.000 0.458 75 V N 0.146 120.030 119.914 -0.051 0.000 2.490 75 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 75 V C 1.194 177.228 176.094 -0.100 0.000 1.061 75 V CA 0.807 63.069 62.300 -0.063 0.000 1.064 75 V CB -0.811 30.978 31.823 -0.057 0.000 0.670 75 V HN 0.501 nan 8.190 nan 0.000 0.461 76 L N 2.267 123.418 121.223 -0.121 0.000 2.410 76 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 76 L C -0.783 175.943 176.870 -0.241 0.000 1.152 76 L CA -1.042 53.673 54.840 -0.209 0.000 0.855 76 L CB 0.406 42.350 42.059 -0.192 0.000 1.129 76 L HN 0.124 nan 8.230 nan 0.000 0.463 77 P HA -0.061 nan 4.420 nan 0.000 0.229 77 P C -0.419 176.800 177.300 -0.135 0.000 1.160 77 P CA 0.981 63.917 63.100 -0.274 0.000 0.777 77 P CB 0.124 31.658 31.700 -0.278 0.000 0.814 78 F N -3.970 115.979 119.950 -0.000 0.000 2.978 78 F HA 0.660 5.187 4.527 -0.001 0.000 0.324 78 F C -0.254 175.549 175.800 0.006 0.000 1.157 78 F CA -0.821 57.180 58.000 0.003 0.000 0.879 78 F CB 0.196 39.202 39.000 0.009 0.000 1.364 78 F HN 0.143 nan 8.300 nan 0.000 0.465 79 G N 0.846 109.875 108.800 0.382 0.000 2.541 79 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 79 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 79 G C -1.751 173.221 174.900 0.120 0.000 1.286 79 G CA -1.109 44.147 45.100 0.260 0.000 0.894 79 G HN 0.909 nan 8.290 nan 0.000 0.575 80 R N 0.789 121.346 120.500 0.095 0.000 2.230 80 R HA 0.391 4.731 4.340 -0.000 0.000 0.337 80 R C 0.041 176.368 176.300 0.045 0.000 1.063 80 R CA -0.374 55.760 56.100 0.057 0.000 0.935 80 R CB 0.875 31.206 30.300 0.052 0.000 1.121 80 R HN 0.437 nan 8.270 nan 0.000 0.486 81 K N 1.608 122.026 120.400 0.029 0.000 2.182 81 K HA 0.364 4.684 4.320 -0.000 0.000 0.262 81 K C -0.066 176.540 176.600 0.010 0.000 0.957 81 K CA -0.634 55.662 56.287 0.015 0.000 0.842 81 K CB 2.016 34.517 32.500 0.001 0.000 1.099 81 K HN 0.488 nan 8.250 nan 0.000 0.438 82 T N -0.451 114.107 114.554 0.007 0.000 2.896 82 T HA 0.650 5.000 4.350 -0.000 0.000 0.297 82 T C -1.300 173.400 174.700 -0.000 0.000 1.108 82 T CA -0.970 61.133 62.100 0.005 0.000 1.004 82 T CB 1.274 70.147 68.868 0.008 0.000 1.159 82 T HN 0.344 nan 8.240 nan 0.000 0.499 83 L N 1.815 123.037 121.223 -0.001 0.000 2.401 83 L HA 0.832 5.172 4.340 -0.000 0.000 0.266 83 L C -0.352 176.517 176.870 -0.001 0.000 0.991 83 L CA -0.092 54.747 54.840 -0.003 0.000 0.818 83 L CB 2.386 44.442 42.059 -0.005 0.000 1.321 83 L HN 1.189 nan 8.230 nan 0.000 0.413 84 T N 1.591 116.143 114.554 -0.002 0.000 2.863 84 T HA 0.856 5.206 4.350 -0.000 0.000 0.285 84 T C -0.928 173.771 174.700 -0.002 0.000 1.009 84 T CA -0.704 61.395 62.100 -0.001 0.000 0.989 84 T CB 1.618 70.485 68.868 -0.001 0.000 1.004 84 T HN 0.425 nan 8.240 nan 0.000 0.455 85 V N 3.071 122.985 119.914 -0.001 0.000 2.588 85 V HA 0.720 4.840 4.120 -0.000 0.000 0.304 85 V C -0.290 175.803 176.094 -0.002 0.000 1.042 85 V CA -0.841 61.459 62.300 -0.000 0.000 0.877 85 V CB 1.430 33.255 31.823 0.005 0.000 0.996 85 V HN 1.155 nan 8.190 nan 0.000 0.425 86 E N 2.063 122.259 120.200 -0.006 0.000 2.429 86 E HA 0.609 4.959 4.350 -0.000 0.000 0.276 86 E C -1.155 175.432 176.600 -0.020 0.000 0.953 86 E CA -0.867 55.526 56.400 -0.011 0.000 0.787 86 E CB 2.047 31.740 29.700 -0.012 0.000 1.307 86 E HN 0.391 nan 8.360 nan 0.000 0.458 87 S N -0.157 115.526 115.700 -0.028 0.000 2.549 87 S HA 0.622 5.092 4.470 -0.000 0.000 0.283 87 S C 0.171 174.743 174.600 -0.047 0.000 1.320 87 S CA 0.519 58.689 58.200 -0.048 0.000 1.058 87 S CB 0.877 64.043 63.200 -0.055 0.000 0.882 87 S HN 0.819 nan 8.310 nan 0.000 0.498 88 G N 0.770 109.535 108.800 -0.059 0.000 2.455 88 G HA2 0.542 4.501 3.960 -0.000 0.000 0.223 88 G HA3 0.542 4.501 3.960 -0.000 0.000 0.223 88 G C -0.141 174.728 174.900 -0.051 0.000 1.226 88 G CA 0.276 45.347 45.100 -0.049 0.000 0.948 88 G HN 1.542 nan 8.290 nan 0.000 0.478 92 V N 4.839 124.761 119.914 0.013 0.000 2.350 92 V HA 0.348 4.468 4.120 -0.000 0.000 0.276 92 V C -0.014 176.093 176.094 0.021 0.000 1.028 92 V CA -0.470 61.837 62.300 0.011 0.000 0.860 92 V CB 1.444 33.271 31.823 0.007 0.000 0.990 92 V HN 0.666 nan 8.190 nan 0.000 0.453 93 Q N 2.980 122.792 119.800 0.020 0.000 2.261 93 Q HA 0.695 5.035 4.340 -0.000 0.000 0.252 93 Q C -0.029 175.983 176.000 0.021 0.000 0.915 93 Q CA 0.308 56.126 55.803 0.025 0.000 0.915 93 Q CB 1.652 30.403 28.738 0.022 0.000 1.204 93 Q HN 0.992 nan 8.270 nan 0.000 0.421 94 G N 0.708 109.522 108.800 0.023 0.000 2.691 94 G HA2 0.291 4.251 3.960 -0.000 0.000 0.298 94 G HA3 0.291 4.251 3.960 -0.000 0.000 0.298 94 G C -1.692 173.221 174.900 0.022 0.000 1.471 94 G CA -0.904 44.208 45.100 0.020 0.000 0.912 94 G HN 0.466 nan 8.290 nan 0.000 0.553 95 R N 0.693 121.204 120.500 0.018 0.000 2.502 95 R HA 0.525 4.864 4.340 -0.000 0.000 0.292 95 R C 1.042 177.354 176.300 0.020 0.000 0.998 95 R CA 0.549 56.660 56.100 0.017 0.000 1.056 95 R CB -0.089 30.219 30.300 0.013 0.000 0.939 95 R HN 2.070 nan 8.270 nan 0.000 0.411 96 A N 5.506 128.339 122.820 0.021 0.000 2.565 96 A HA 0.260 4.580 4.320 -0.000 0.000 0.237 96 A C 0.562 178.157 177.584 0.018 0.000 1.053 96 A CA 0.168 52.219 52.037 0.023 0.000 0.755 96 A CB -0.097 18.913 19.000 0.016 0.000 0.980 96 A HN 0.876 nan 8.150 nan 0.000 0.506 97 I N 4.913 125.497 120.570 0.024 0.000 2.330 97 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 97 I C -1.673 174.448 176.117 0.007 0.000 1.025 97 I CA -1.852 59.459 61.300 0.017 0.000 1.197 97 I CB 1.940 39.955 38.000 0.025 0.000 1.358 97 I HN 0.482 nan 8.210 nan 0.000 0.467 98 P HA -0.164 nan 4.420 nan 0.000 0.216 98 P C 0.980 178.266 177.300 -0.022 0.000 1.150 98 P CA 1.282 64.372 63.100 -0.017 0.000 0.837 98 P CB 0.295 31.986 31.700 -0.014 0.000 0.786 99 E N -0.771 119.424 120.200 -0.010 0.000 2.265 99 E HA -0.075 4.274 4.350 -0.000 0.000 0.196 99 E C 1.463 178.059 176.600 -0.006 0.000 0.996 99 E CA 0.765 57.160 56.400 -0.008 0.000 0.832 99 E CB -0.761 28.939 29.700 0.000 0.000 0.756 99 E HN 0.286 nan 8.360 nan 0.000 0.491 100 L N 0.457 121.682 121.223 0.004 0.000 2.653 100 L HA 0.163 4.503 4.340 -0.000 0.000 0.231 100 L C -0.132 176.716 176.870 -0.037 0.000 1.153 100 L CA -0.234 54.624 54.840 0.030 0.000 0.933 100 L CB -0.132 41.975 42.059 0.079 0.000 1.175 100 L HN 0.087 nan 8.230 nan 0.000 0.473 101 N N 0.230 118.859 118.700 -0.118 0.000 2.747 101 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 101 N C -0.319 174.969 175.510 -0.370 0.000 1.107 101 N CA 0.735 53.622 53.050 -0.272 0.000 0.707 101 N CB -1.210 37.056 38.487 -0.368 0.000 1.054 101 N HN 0.342 nan 8.380 nan 0.000 0.555 102 D N 0.606 120.943 120.400 -0.105 0.000 2.414 102 D HA 0.092 4.731 4.640 -0.000 0.000 0.242 102 D C 1.464 177.750 176.300 -0.024 0.000 1.129 102 D CA 0.147 54.157 54.000 0.017 0.000 0.885 102 D CB 0.896 41.737 40.800 0.068 0.000 1.198 102 D HN 0.229 nan 8.370 nan 0.000 0.437 103 K N 0.910 121.320 120.400 0.016 0.000 2.202 103 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 103 K C 0.723 177.325 176.600 0.003 0.000 1.051 103 K CA 0.328 56.614 56.287 -0.002 0.000 0.977 103 K CB 0.210 32.715 32.500 0.009 0.000 0.792 103 K HN 0.486 nan 8.250 nan 0.000 0.469 104 N N -0.852 117.860 118.700 0.020 0.000 3.439 104 N HA 0.041 4.781 4.740 -0.000 0.000 0.313 104 N C -1.055 174.472 175.510 0.028 0.000 1.598 104 N CA -0.583 52.476 53.050 0.014 0.000 0.830 104 N CB 0.149 38.636 38.487 0.000 0.000 1.849 104 N HN -0.330 nan 8.380 nan 0.000 0.598 105 D N -0.500 119.917 120.400 0.027 0.000 2.434 105 D HA 0.273 4.913 4.640 -0.000 0.000 0.232 105 D C -0.516 175.809 176.300 0.042 0.000 1.166 105 D CA 0.353 54.372 54.000 0.032 0.000 0.830 105 D CB 0.169 40.985 40.800 0.027 0.000 0.960 105 D HN 0.411 nan 8.370 nan 0.000 0.497 109 I N 2.206 122.778 120.570 0.003 0.000 2.389 109 I HA 0.743 4.913 4.170 -0.000 0.000 0.288 109 I C 0.214 176.325 176.117 -0.011 0.000 0.999 109 I CA -0.391 60.904 61.300 -0.009 0.000 1.129 109 I CB 1.989 39.981 38.000 -0.013 0.000 1.288 109 I HN 0.680 nan 8.210 nan 0.000 0.444 110 A N 7.440 130.252 122.820 -0.012 0.000 2.320 110 A HA 0.864 5.184 4.320 -0.000 0.000 0.334 110 A C -0.685 176.887 177.584 -0.019 0.000 1.147 110 A CA -0.532 51.497 52.037 -0.014 0.000 0.820 110 A CB 1.178 20.172 19.000 -0.010 0.000 1.218 110 A HN 0.538 nan 8.150 nan 0.000 0.482 111 I N 0.728 121.287 120.570 -0.019 0.000 2.474 111 I HA 0.639 4.809 4.170 -0.000 0.000 0.294 111 I C 0.310 176.415 176.117 -0.020 0.000 1.005 111 I CA -0.375 60.912 61.300 -0.021 0.000 1.113 111 I CB 1.303 39.291 38.000 -0.019 0.000 1.289 111 I HN 0.752 nan 8.210 nan 0.000 0.436 112 A N 4.594 127.400 122.820 -0.023 0.000 2.371 112 A HA 0.894 5.214 4.320 -0.000 0.000 0.311 112 A C -0.682 176.889 177.584 -0.021 0.000 1.068 112 A CA -0.597 51.426 52.037 -0.023 0.000 0.744 112 A CB 1.625 20.608 19.000 -0.029 0.000 1.239 112 A HN 0.808 nan 8.150 nan 0.000 0.435 113 A N 1.920 124.730 122.820 -0.016 0.000 2.291 113 A HA 0.633 4.953 4.320 -0.000 0.000 0.311 113 A C -0.808 176.769 177.584 -0.011 0.000 1.224 113 A CA -0.407 51.623 52.037 -0.012 0.000 0.821 113 A CB 0.749 19.745 19.000 -0.008 0.000 1.172 113 A HN 1.089 nan 8.150 nan 0.000 0.494 114 V N 3.168 123.075 119.914 -0.012 0.000 2.347 114 V HA 0.442 4.562 4.120 -0.000 0.000 0.280 114 V C 0.101 176.196 176.094 0.003 0.000 1.021 114 V CA -0.163 62.131 62.300 -0.011 0.000 0.847 114 V CB 1.306 33.115 31.823 -0.023 0.000 0.990 114 V HN 0.891 nan 8.190 nan 0.000 0.444 115 T N 4.666 119.225 114.554 0.010 0.000 2.779 115 T HA 0.519 4.868 4.350 -0.000 0.000 0.280 115 T C -0.214 174.506 174.700 0.033 0.000 0.987 115 T CA -0.363 61.749 62.100 0.020 0.000 0.966 115 T CB 1.693 70.571 68.868 0.017 0.000 0.933 115 T HN 0.305 nan 8.240 nan 0.000 0.442 116 V N 5.310 125.252 119.914 0.046 0.000 2.407 116 V HA 0.513 4.633 4.120 -0.000 0.000 0.278 116 V C -0.404 175.724 176.094 0.056 0.000 1.037 116 V CA -0.578 61.761 62.300 0.066 0.000 0.900 116 V CB 0.819 32.696 31.823 0.089 0.000 0.983 116 V HN 0.641 nan 8.190 nan 0.000 0.459 117 L N 5.446 126.704 121.223 0.058 0.000 2.309 117 L HA 0.779 5.119 4.340 -0.000 0.000 0.261 117 L C -0.253 176.649 176.870 0.053 0.000 1.021 117 L CA -0.713 54.156 54.840 0.047 0.000 0.823 117 L CB 2.158 44.239 42.059 0.037 0.000 1.366 117 L HN 0.615 nan 8.230 nan 0.000 0.423 118 I N -3.027 117.569 120.570 0.043 0.000 2.545 118 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 118 I C -0.275 175.862 176.117 0.034 0.000 1.040 118 I CA -0.795 60.530 61.300 0.043 0.000 1.068 118 I CB 1.296 39.318 38.000 0.037 0.000 1.251 118 I HN 0.739 nan 8.210 nan 0.000 0.424 119 E N 3.386 123.606 120.200 0.034 0.000 2.392 119 E HA 0.233 4.583 4.350 -0.000 0.000 0.264 119 E C -0.177 176.436 176.600 0.022 0.000 1.024 119 E CA -0.187 56.229 56.400 0.027 0.000 0.903 119 E CB 0.487 30.203 29.700 0.026 0.000 0.963 119 E HN 0.715 nan 8.360 nan 0.000 0.432 120 N N 0.000 118.711 118.700 0.018 0.000 1.763 120 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 120 N CA 0.000 53.059 53.050 0.014 0.000 0.885 120 N CB 0.000 38.494 38.487 0.012 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667