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 3ofp_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.050 53.050 0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 I N 0.247 120.817 120.570 0.000 0.000 2.732 3 I HA -0.290 3.880 4.170 -0.000 0.000 0.127 3 I C -0.033 176.084 176.117 -0.000 0.000 0.882 3 I CA 1.539 62.839 61.300 0.000 0.000 2.785 3 I CB -0.852 37.148 38.000 -0.000 0.000 0.553 3 I HN 0.624 nan 8.210 nan 0.000 0.352 4 K N 2.854 123.254 120.400 -0.000 0.000 2.842 4 K HA 0.302 4.622 4.320 -0.000 0.000 0.293 4 K C 0.468 177.068 176.600 -0.001 0.000 1.068 4 K CA -0.570 55.717 56.287 -0.000 0.000 0.827 4 K CB 1.103 33.603 32.500 -0.000 0.000 1.524 4 K HN 0.112 nan 8.250 nan 0.000 0.368 5 S N 0.661 116.360 115.700 -0.001 0.000 2.527 5 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 5 S C 1.519 176.118 174.600 -0.001 0.000 0.985 5 S CA 0.908 59.107 58.200 -0.001 0.000 0.921 5 S CB 0.010 63.209 63.200 -0.002 0.000 0.772 5 S HN 0.594 nan 8.310 nan 0.000 0.529 6 A N 1.890 124.709 122.820 -0.001 0.000 1.948 6 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 6 A C 2.056 179.640 177.584 0.000 0.000 1.177 6 A CA 1.638 53.675 52.037 -0.000 0.000 0.636 6 A CB -0.349 18.651 19.000 0.000 0.000 0.815 6 A HN 0.278 nan 8.150 nan 0.000 0.449 7 K N -0.206 120.194 120.400 0.000 0.000 2.296 7 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 7 K C 1.917 178.518 176.600 0.001 0.000 1.048 7 K CA 1.590 57.877 56.287 0.001 0.000 0.966 7 K CB -0.006 32.495 32.500 0.001 0.000 0.754 7 K HN 0.763 nan 8.250 nan 0.000 0.466 8 K N -1.155 119.245 120.400 0.000 0.000 2.335 8 K HA 0.093 4.413 4.320 -0.000 0.000 0.195 8 K C 1.808 178.407 176.600 -0.001 0.000 1.058 8 K CA 0.223 56.510 56.287 -0.000 0.000 0.988 8 K CB 0.188 32.688 32.500 -0.001 0.000 0.880 8 K HN -0.247 nan 8.250 nan 0.000 0.513 9 R N 1.007 121.506 120.500 -0.001 0.000 2.307 9 R HA 0.207 4.547 4.340 -0.000 0.000 0.199 9 R C 1.603 177.902 176.300 -0.000 0.000 1.000 9 R CA 1.004 57.103 56.100 -0.002 0.000 1.023 9 R CB -0.523 29.776 30.300 -0.002 0.000 0.908 9 R HN 0.426 nan 8.270 nan 0.000 0.473 10 A N -0.023 122.797 122.820 0.001 0.000 1.898 10 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 10 A C 1.932 179.518 177.584 0.003 0.000 1.183 10 A CA 1.117 53.155 52.037 0.002 0.000 0.622 10 A CB -0.266 18.735 19.000 0.002 0.000 0.824 10 A HN 0.301 nan 8.150 nan 0.000 0.444 11 I N -0.562 120.010 120.570 0.003 0.000 2.277 11 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 11 I C 2.367 178.485 176.117 0.003 0.000 1.094 11 I CA 1.303 62.605 61.300 0.004 0.000 1.393 11 I CB -0.525 37.477 38.000 0.004 0.000 1.078 11 I HN 0.428 nan 8.210 nan 0.000 0.417 12 Q N 1.870 121.670 119.800 -0.000 0.000 2.594 12 Q HA -0.136 4.204 4.340 -0.000 0.000 0.219 12 Q C 1.386 177.383 176.000 -0.005 0.000 0.980 12 Q CA 1.335 57.135 55.803 -0.004 0.000 0.962 12 Q CB 0.026 28.760 28.738 -0.006 0.000 0.987 12 Q HN 0.666 nan 8.270 nan 0.000 0.553 13 S N -2.469 113.231 115.700 -0.000 0.000 2.691 13 S HA 0.104 4.574 4.470 -0.000 0.000 0.258 13 S C 1.479 176.085 174.600 0.010 0.000 1.078 13 S CA -0.332 57.870 58.200 0.002 0.000 1.000 13 S CB 0.104 63.306 63.200 0.003 0.000 0.942 13 S HN 0.248 nan 8.310 nan 0.000 0.521 14 E N 2.144 122.351 120.200 0.011 0.000 2.086 14 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 14 E C 1.865 178.478 176.600 0.022 0.000 0.975 14 E CA 0.620 57.030 56.400 0.016 0.000 0.813 14 E CB -0.151 29.556 29.700 0.013 0.000 0.768 14 E HN 0.581 nan 8.360 nan 0.000 0.457 15 K N 0.469 120.880 120.400 0.018 0.000 2.044 15 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 15 K C 1.856 178.478 176.600 0.037 0.000 1.049 15 K CA 1.521 57.822 56.287 0.023 0.000 0.927 15 K CB -0.141 32.367 32.500 0.014 0.000 0.713 15 K HN 0.041 nan 8.250 nan 0.000 0.443 16 A N 1.267 124.099 122.820 0.021 0.000 2.167 16 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 16 A C 1.971 179.595 177.584 0.066 0.000 1.151 16 A CA 0.482 52.530 52.037 0.017 0.000 0.735 16 A CB -0.344 18.633 19.000 -0.038 0.000 0.802 16 A HN 0.226 nan 8.150 nan 0.000 0.467 17 R N 0.474 121.006 120.500 0.054 0.000 2.115 17 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 17 R C 1.426 177.767 176.300 0.069 0.000 1.100 17 R CA 1.492 57.626 56.100 0.057 0.000 0.980 17 R CB -0.208 30.113 30.300 0.035 0.000 0.875 17 R HN 0.543 nan 8.270 nan 0.000 0.445 18 K N -0.912 119.531 120.400 0.071 0.000 2.186 18 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 18 K C 1.958 178.605 176.600 0.078 0.000 1.052 18 K CA 0.613 56.935 56.287 0.059 0.000 0.965 18 K CB -0.269 32.257 32.500 0.043 0.000 0.746 18 K HN 0.251 nan 8.250 nan 0.000 0.457 19 H N 1.453 120.529 119.070 0.010 0.000 2.457 19 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 19 H C 0.777 176.113 175.328 0.014 0.000 1.092 19 H CA 1.204 57.258 56.048 0.011 0.000 1.309 19 H CB 0.298 30.066 29.762 0.011 0.000 1.382 19 H HN 0.128 nan 8.280 nan 0.000 0.535 20 N N 0.168 118.977 118.700 0.182 0.000 2.280 20 N HA 0.082 4.822 4.740 -0.000 0.000 0.192 20 N C 1.466 176.996 175.510 0.033 0.000 1.109 20 N CA 0.656 53.775 53.050 0.115 0.000 0.855 20 N CB 0.423 39.000 38.487 0.150 0.000 0.974 20 N HN 0.411 nan 8.380 nan 0.000 0.482 21 A N 0.475 123.305 122.820 0.016 0.000 1.911 21 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 21 A C 2.252 179.826 177.584 -0.017 0.000 1.189 21 A CA 1.125 53.165 52.037 0.005 0.000 0.639 21 A CB -0.145 18.862 19.000 0.011 0.000 0.839 21 A HN 0.312 nan 8.150 nan 0.000 0.449 22 S N -0.658 115.017 115.700 -0.041 0.000 2.427 22 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 22 S C 1.852 176.416 174.600 -0.061 0.000 1.047 22 S CA 0.119 58.291 58.200 -0.047 0.000 0.953 22 S CB -0.277 62.894 63.200 -0.049 0.000 0.824 22 S HN 0.407 nan 8.310 nan 0.000 0.502 23 R N 1.584 122.016 120.500 -0.114 0.000 2.148 23 R HA 0.145 4.485 4.340 -0.000 0.000 0.227 23 R C 2.342 178.613 176.300 -0.048 0.000 1.103 23 R CA 0.775 56.808 56.100 -0.111 0.000 0.983 23 R CB -0.606 29.555 30.300 -0.231 0.000 0.874 23 R HN 0.535 nan 8.270 nan 0.000 0.451 24 R N 1.225 121.704 120.500 -0.034 0.000 2.127 24 R HA -0.135 4.205 4.340 -0.000 0.000 0.219 24 R C 2.339 178.641 176.300 0.004 0.000 1.133 24 R CA 2.262 58.362 56.100 0.001 0.000 0.890 24 R CB -0.354 29.953 30.300 0.012 0.000 0.804 24 R HN 0.231 nan 8.270 nan 0.000 0.443 25 S N 1.449 117.147 115.700 -0.003 0.000 2.381 25 S HA -0.334 4.136 4.470 -0.000 0.000 0.230 25 S C 2.114 176.710 174.600 -0.007 0.000 1.052 25 S CA 1.779 59.974 58.200 -0.008 0.000 1.068 25 S CB -0.811 62.379 63.200 -0.016 0.000 0.918 25 S HN 0.462 nan 8.310 nan 0.000 0.448 26 M N 1.609 121.207 119.600 -0.004 0.000 2.226 26 M HA -0.242 4.238 4.480 -0.000 0.000 0.257 26 M C 2.336 178.680 176.300 0.073 0.000 1.070 26 M CA 2.676 57.987 55.300 0.019 0.000 1.087 26 M CB -0.742 31.874 32.600 0.028 0.000 1.278 26 M HN 0.619 nan 8.290 nan 0.000 0.426 27 M N 0.075 119.718 119.600 0.070 0.000 2.082 27 M HA -0.286 4.194 4.480 -0.000 0.000 0.258 27 M C 2.038 178.375 176.300 0.061 0.000 1.071 27 M CA 2.101 57.452 55.300 0.085 0.000 1.103 27 M CB -0.517 32.108 32.600 0.041 0.000 1.307 27 M HN 0.251 nan 8.290 nan 0.000 0.409 28 R N -0.595 119.918 120.500 0.022 0.000 2.154 28 R HA -0.170 4.170 4.340 -0.000 0.000 0.248 28 R C 2.071 178.364 176.300 -0.011 0.000 1.155 28 R CA 2.034 58.132 56.100 -0.004 0.000 0.979 28 R CB -0.943 29.353 30.300 -0.006 0.000 0.869 28 R HN 0.545 nan 8.270 nan 0.000 0.452 29 T N 0.184 114.729 114.554 -0.015 0.000 2.770 29 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 29 T C 1.082 175.740 174.700 -0.070 0.000 1.039 29 T CA 0.891 62.947 62.100 -0.072 0.000 1.142 29 T CB -0.144 68.641 68.868 -0.138 0.000 0.868 29 T HN 0.160 nan 8.240 nan 0.000 0.435 30 F N 0.531 120.462 119.950 -0.032 0.000 2.733 30 F HA 0.278 4.805 4.527 0.000 0.000 0.301 30 F C 1.328 177.111 175.800 -0.028 0.000 1.240 30 F CA 0.092 58.074 58.000 -0.031 0.000 1.432 30 F CB -0.206 38.769 39.000 -0.042 0.000 1.089 30 F HN 0.175 nan 8.300 nan 0.000 0.533 31 I N -1.394 119.253 120.570 0.129 0.000 4.228 31 I HA -0.049 4.121 4.170 -0.000 0.000 0.298 31 I C 1.514 177.709 176.117 0.129 0.000 1.206 31 I CA 0.075 61.432 61.300 0.094 0.000 1.322 31 I CB 0.084 38.071 38.000 -0.021 0.000 1.411 31 I HN -0.242 nan 8.210 nan 0.000 0.454 32 K N 1.679 122.120 120.400 0.068 0.000 2.569 32 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 32 K C 1.501 178.141 176.600 0.068 0.000 1.026 32 K CA 0.329 56.662 56.287 0.076 0.000 1.093 32 K CB 0.207 32.704 32.500 -0.005 0.000 0.849 32 K HN 0.247 nan 8.250 nan 0.000 0.509 33 K N 0.743 121.187 120.400 0.072 0.000 2.168 33 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 33 K C 1.834 178.500 176.600 0.109 0.000 1.049 33 K CA 0.398 56.723 56.287 0.063 0.000 0.974 33 K CB 0.395 32.930 32.500 0.059 0.000 0.792 33 K HN -0.116 nan 8.250 nan 0.000 0.463 34 V N 0.616 120.617 119.914 0.146 0.000 2.302 34 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 34 V C 1.967 178.131 176.094 0.116 0.000 1.036 34 V CA 1.479 63.862 62.300 0.137 0.000 1.020 34 V CB -0.513 31.407 31.823 0.162 0.000 0.657 34 V HN 0.295 nan 8.190 nan 0.000 0.453 35 Y N 0.923 121.251 120.300 0.046 0.000 2.060 35 Y HA -0.212 4.338 4.550 -0.000 0.000 0.276 35 Y C 2.577 178.491 175.900 0.024 0.000 1.127 35 Y CA 1.982 60.101 58.100 0.033 0.000 1.104 35 Y CB -0.567 37.904 38.460 0.020 0.000 0.983 35 Y HN 0.159 nan 8.280 nan 0.000 0.483 36 A N 0.204 123.185 122.820 0.269 0.000 2.042 36 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 36 A C 1.812 179.454 177.584 0.097 0.000 1.167 36 A CA 1.667 53.795 52.037 0.152 0.000 0.649 36 A CB -1.381 17.669 19.000 0.082 0.000 0.809 36 A HN 0.485 nan 8.150 nan 0.000 0.457 37 A N -1.110 121.759 122.820 0.082 0.000 2.840 37 A HA 0.574 4.894 4.320 -0.000 0.000 0.269 37 A C 0.937 178.538 177.584 0.029 0.000 1.439 37 A CA 0.075 52.141 52.037 0.049 0.000 1.083 37 A CB -0.573 18.456 19.000 0.048 0.000 1.019 37 A HN 0.485 nan 8.150 nan 0.000 0.607 38 I N -2.396 118.190 120.570 0.027 0.000 4.916 38 I HA 0.022 4.192 4.170 -0.000 0.000 0.335 38 I C 1.586 177.710 176.117 0.011 0.000 1.274 38 I CA 0.213 61.509 61.300 -0.007 0.000 1.365 38 I CB 0.234 38.192 38.000 -0.070 0.000 1.395 38 I HN 0.316 nan 8.210 nan 0.000 0.485 39 E N 2.027 122.253 120.200 0.043 0.000 2.152 39 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 39 E C 2.238 178.854 176.600 0.028 0.000 0.983 39 E CA 1.211 57.637 56.400 0.044 0.000 0.818 39 E CB 0.009 29.747 29.700 0.063 0.000 0.758 39 E HN 0.455 nan 8.360 nan 0.000 0.467 40 A N 1.012 123.848 122.820 0.026 0.000 2.067 40 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 40 A C 1.669 179.259 177.584 0.011 0.000 1.158 40 A CA 0.913 52.961 52.037 0.018 0.000 0.661 40 A CB -0.704 18.307 19.000 0.019 0.000 0.801 40 A HN 0.309 nan 8.150 nan 0.000 0.452 41 G N -0.007 108.798 108.800 0.008 0.000 2.385 41 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.294 41 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.294 41 G C -0.640 174.259 174.900 -0.002 0.000 1.070 41 G CA 0.228 45.327 45.100 -0.001 0.000 1.172 41 G HN 0.326 nan 8.290 nan 0.000 0.516 42 D N 0.995 121.394 120.400 -0.003 0.000 2.564 42 D HA 0.359 4.999 4.640 -0.000 0.000 0.226 42 D C 1.676 177.971 176.300 -0.009 0.000 1.149 42 D CA -0.409 53.590 54.000 -0.002 0.000 0.994 42 D CB 0.349 41.152 40.800 0.006 0.000 1.029 42 D HN 0.590 nan 8.370 nan 0.000 0.517 43 K N 1.326 121.719 120.400 -0.012 0.000 2.261 43 K HA -0.317 4.003 4.320 -0.000 0.000 0.198 43 K C 0.886 177.472 176.600 -0.025 0.000 0.749 43 K CA 2.396 58.672 56.287 -0.018 0.000 1.080 43 K CB -0.433 32.059 32.500 -0.013 0.000 1.044 43 K HN 0.344 nan 8.250 nan 0.000 0.617 44 A N -1.269 121.540 122.820 -0.017 0.000 2.585 44 A HA 0.628 4.948 4.320 -0.000 0.000 0.281 44 A C 0.834 178.417 177.584 -0.001 0.000 0.945 44 A CA 0.326 52.352 52.037 -0.018 0.000 1.031 44 A CB 0.704 19.691 19.000 -0.021 0.000 1.221 44 A HN 0.385 nan 8.150 nan 0.000 0.496 45 A N -0.587 122.235 122.820 0.005 0.000 2.178 45 A HA 0.483 4.803 4.320 -0.000 0.000 0.211 45 A C 1.984 179.586 177.584 0.031 0.000 1.157 45 A CA 1.288 53.336 52.037 0.018 0.000 0.780 45 A CB -0.215 18.794 19.000 0.016 0.000 0.828 45 A HN 1.127 nan 8.150 nan 0.000 0.476 46 A N -1.245 121.589 122.820 0.023 0.000 2.016 46 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 46 A C 1.895 179.527 177.584 0.079 0.000 1.162 46 A CA 0.962 53.025 52.037 0.042 0.000 0.662 46 A CB -0.273 18.731 19.000 0.007 0.000 0.812 46 A HN 0.379 nan 8.150 nan 0.000 0.450 47 Q N -0.370 119.457 119.800 0.046 0.000 2.515 47 Q HA -0.035 4.305 4.340 -0.000 0.000 0.214 47 Q C 1.430 177.508 176.000 0.131 0.000 0.971 47 Q CA 0.824 56.673 55.803 0.076 0.000 0.952 47 Q CB 0.002 28.740 28.738 0.001 0.000 0.999 47 Q HN 0.768 nan 8.270 nan 0.000 0.524 48 K N -1.630 118.832 120.400 0.103 0.000 2.365 48 K HA 0.167 4.487 4.320 -0.000 0.000 0.195 48 K C 1.340 177.992 176.600 0.085 0.000 1.079 48 K CA 0.634 56.970 56.287 0.082 0.000 0.979 48 K CB 0.429 32.962 32.500 0.055 0.000 0.929 48 K HN 0.040 nan 8.250 nan 0.000 0.523 49 A N 0.120 123.007 122.820 0.111 0.000 2.252 49 A HA 0.098 4.418 4.320 -0.000 0.000 0.213 49 A C 1.515 179.169 177.584 0.115 0.000 1.188 49 A CA -0.287 51.818 52.037 0.114 0.000 0.863 49 A CB -0.387 18.693 19.000 0.133 0.000 0.893 49 A HN 0.420 nan 8.150 nan 0.000 0.495 50 F N 1.890 121.844 119.950 0.007 0.000 2.134 50 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 50 F C 1.610 177.395 175.800 -0.026 0.000 1.097 50 F CA 2.214 60.209 58.000 -0.008 0.000 1.264 50 F CB -0.271 38.720 39.000 -0.016 0.000 1.001 50 F HN 0.254 nan 8.300 nan 0.000 0.479 51 N N 0.365 118.996 118.700 -0.115 0.000 2.309 51 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 51 N C 1.611 176.972 175.510 -0.248 0.000 1.018 51 N CA 1.137 54.047 53.050 -0.233 0.000 0.876 51 N CB -0.317 38.156 38.487 -0.023 0.000 0.972 51 N HN 0.421 nan 8.380 nan 0.000 0.434 52 E N 0.421 120.512 120.200 -0.182 0.000 2.209 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 52 E C 1.584 177.923 176.600 -0.434 0.000 0.993 52 E CA 1.152 57.396 56.400 -0.261 0.000 0.819 52 E CB 0.031 29.651 29.700 -0.134 0.000 0.745 52 E HN 0.551 nan 8.360 nan 0.000 0.477 53 M N -1.481 117.901 119.600 -0.363 0.000 2.337 53 M HA 0.217 4.697 4.480 -0.000 0.000 0.256 53 M C 1.683 177.772 176.300 -0.352 0.000 1.075 53 M CA 0.501 55.598 55.300 -0.338 0.000 1.024 53 M CB 0.568 33.077 32.600 -0.152 0.000 1.429 53 M HN -0.074 nan 8.290 nan 0.000 0.497 54 Q N 1.547 121.064 119.800 -0.471 0.000 2.172 54 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 54 Q C -0.822 175.028 176.000 -0.248 0.000 0.964 54 Q CA 1.414 56.967 55.803 -0.418 0.000 0.855 54 Q CB -0.721 27.709 28.738 -0.514 0.000 0.918 54 Q HN 0.440 nan 8.270 nan 0.000 0.444 55 P HA -0.149 nan 4.420 nan 0.000 0.213 55 P C 1.415 178.617 177.300 -0.163 0.000 1.170 55 P CA 1.096 64.088 63.100 -0.180 0.000 0.889 55 P CB -0.227 31.358 31.700 -0.191 0.000 0.782 56 I N -0.499 119.949 120.570 -0.203 0.000 2.236 56 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 56 I C 2.501 178.560 176.117 -0.095 0.000 1.102 56 I CA 1.435 62.642 61.300 -0.154 0.000 1.365 56 I CB -0.565 37.318 38.000 -0.194 0.000 1.051 56 I HN -0.170 nan 8.210 nan 0.000 0.420 57 V N 0.188 120.043 119.914 -0.097 0.000 2.407 57 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 57 V C 1.984 178.048 176.094 -0.050 0.000 1.041 57 V CA 1.749 64.021 62.300 -0.046 0.000 1.040 57 V CB -0.507 31.302 31.823 -0.024 0.000 0.671 57 V HN 0.335 nan 8.190 nan 0.000 0.455 58 D N -0.422 119.934 120.400 -0.073 0.000 2.219 58 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 58 D C 2.227 178.469 176.300 -0.096 0.000 0.970 58 D CA 0.951 54.907 54.000 -0.073 0.000 0.851 58 D CB -0.073 40.685 40.800 -0.070 0.000 0.943 58 D HN 0.342 nan 8.370 nan 0.000 0.488 59 R N 0.472 120.916 120.500 -0.092 0.000 2.052 59 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 59 R C 1.850 178.090 176.300 -0.101 0.000 1.165 59 R CA 0.781 56.827 56.100 -0.090 0.000 0.939 59 R CB -0.071 30.186 30.300 -0.072 0.000 0.834 59 R HN -0.019 nan 8.270 nan 0.000 0.435 60 Q N 0.595 120.353 119.800 -0.071 0.000 2.389 60 Q HA -0.167 4.173 4.340 -0.000 0.000 0.213 60 Q C 1.750 177.696 176.000 -0.091 0.000 0.989 60 Q CA 1.324 57.098 55.803 -0.047 0.000 0.891 60 Q CB -0.352 28.376 28.738 -0.018 0.000 0.923 60 Q HN 0.447 nan 8.270 nan 0.000 0.455 61 A N 1.605 124.336 122.820 -0.148 0.000 1.881 61 A HA 0.012 4.332 4.320 -0.000 0.000 0.208 61 A C 2.164 179.258 177.584 -0.817 0.000 1.264 61 A CA 1.560 53.433 52.037 -0.274 0.000 0.629 61 A CB -1.183 17.709 19.000 -0.180 0.000 0.906 61 A HN 0.360 nan 8.150 nan 0.000 0.476 62 A N -1.506 120.841 122.820 -0.788 0.000 2.272 62 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 62 A C 1.409 178.754 177.584 -0.398 0.000 1.183 62 A CA 2.004 53.503 52.037 -0.897 0.000 0.719 62 A CB -0.443 18.422 19.000 -0.225 0.000 0.771 62 A HN 0.352 nan 8.150 nan 0.000 0.484 63 K N -0.473 119.756 120.400 -0.285 0.000 3.082 63 K HA 0.443 4.763 4.320 -0.000 0.000 0.203 63 K C 0.977 177.613 176.600 0.061 0.000 1.177 63 K CA 0.376 56.640 56.287 -0.038 0.000 1.041 63 K CB -0.749 31.740 32.500 -0.018 0.000 1.312 63 K HN 0.560 nan 8.250 nan 0.000 0.526 64 G N 1.716 110.628 108.800 0.187 0.000 3.377 64 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.304 64 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.304 64 G C 0.786 175.793 174.900 0.179 0.000 1.366 64 G CA 0.123 45.346 45.100 0.204 0.000 1.020 64 G HN 0.384 nan 8.290 nan 0.000 0.621 65 L N 0.381 121.685 121.223 0.136 0.000 3.655 65 L HA -0.367 3.973 4.340 -0.000 0.000 0.179 65 L C 2.846 179.782 176.870 0.111 0.000 3.268 65 L CA 3.213 58.119 54.840 0.110 0.000 1.500 65 L CB -1.112 40.993 42.059 0.076 0.000 2.708 65 L HN 0.895 nan 8.230 nan 0.000 0.580 66 I N -4.775 115.855 120.570 0.099 0.000 2.585 66 I HA -0.005 4.165 4.170 -0.000 0.000 0.254 66 I C 1.607 177.819 176.117 0.158 0.000 1.129 66 I CA 0.488 61.852 61.300 0.107 0.000 1.455 66 I CB -0.243 37.815 38.000 0.096 0.000 1.111 66 I HN 0.550 nan 8.210 nan 0.000 0.433 67 H N 2.249 121.341 119.070 0.037 0.000 1.452 67 H HA -0.299 4.257 4.556 0.000 0.000 0.090 67 H C 0.832 176.173 175.328 0.023 0.000 2.619 67 H CA 1.714 57.778 56.048 0.028 0.000 1.901 67 H CB -0.371 29.405 29.762 0.024 0.000 2.257 67 H HN 0.478 nan 8.280 nan 0.000 0.961 68 K N -1.354 119.327 120.400 0.469 0.000 1.939 68 K HA -0.261 4.059 4.320 -0.000 0.000 0.165 68 K C 1.187 177.871 176.600 0.140 0.000 1.508 68 K CA 2.189 58.599 56.287 0.204 0.000 0.525 68 K CB -1.329 31.220 32.500 0.081 0.000 0.615 68 K HN 0.875 nan 8.250 nan 0.000 0.888 69 N N 0.419 119.164 118.700 0.075 0.000 2.204 69 N HA 0.071 4.811 4.740 -0.000 0.000 0.219 69 N C 1.056 176.580 175.510 0.024 0.000 1.151 69 N CA 0.079 53.157 53.050 0.048 0.000 0.867 69 N CB 0.567 39.073 38.487 0.032 0.000 1.043 69 N HN 0.318 nan 8.380 nan 0.000 0.516 70 K N 2.243 122.657 120.400 0.024 0.000 2.034 70 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 70 K C 2.089 178.678 176.600 -0.020 0.000 1.051 70 K CA 2.145 58.418 56.287 -0.023 0.000 0.931 70 K CB -0.550 31.964 32.500 0.022 0.000 0.715 70 K HN 0.229 nan 8.250 nan 0.000 0.446 71 A N 0.686 123.548 122.820 0.071 0.000 1.903 71 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 71 A C 2.363 180.015 177.584 0.113 0.000 1.191 71 A CA 2.713 54.824 52.037 0.125 0.000 0.638 71 A CB -1.474 17.572 19.000 0.076 0.000 0.823 71 A HN 0.570 nan 8.150 nan 0.000 0.451 72 A N 0.998 123.856 122.820 0.064 0.000 1.870 72 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 72 A C 1.903 179.528 177.584 0.069 0.000 1.286 72 A CA 2.558 54.631 52.037 0.060 0.000 0.682 72 A CB -0.749 18.273 19.000 0.036 0.000 0.844 72 A HN 0.779 nan 8.150 nan 0.000 0.460 73 R N -1.327 119.184 120.500 0.018 0.000 2.849 73 R HA 0.132 4.472 4.340 -0.000 0.000 0.238 73 R C 0.700 177.018 176.300 0.030 0.000 1.403 73 R CA 1.025 57.133 56.100 0.013 0.000 1.303 73 R CB -0.564 29.721 30.300 -0.027 0.000 1.191 73 R HN 0.622 nan 8.270 nan 0.000 0.533 74 H N -0.309 118.817 119.070 0.094 0.000 3.058 74 H HA 0.305 4.861 4.556 0.000 0.000 0.258 74 H C 0.636 176.056 175.328 0.153 0.000 1.015 74 H CA 0.141 56.262 56.048 0.123 0.000 1.210 74 H CB 0.831 30.655 29.762 0.104 0.000 1.481 74 H HN 0.224 nan 8.280 nan 0.000 0.492 75 K N -0.315 120.244 120.400 0.267 0.000 2.348 75 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 75 K C 1.816 178.539 176.600 0.206 0.000 1.052 75 K CA 0.618 57.083 56.287 0.297 0.000 1.004 75 K CB 0.997 33.640 32.500 0.238 0.000 0.873 75 K HN 0.055 nan 8.250 nan 0.000 0.523 76 A N 2.251 125.149 122.820 0.131 0.000 1.859 76 A HA -0.107 4.213 4.320 -0.000 0.000 0.212 76 A C 1.517 179.124 177.584 0.038 0.000 1.238 76 A CA 1.188 53.264 52.037 0.065 0.000 0.613 76 A CB -0.500 18.530 19.000 0.050 0.000 0.904 76 A HN 0.365 nan 8.150 nan 0.000 0.457 77 N N 0.400 119.138 118.700 0.063 0.000 2.571 77 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 77 N C 0.923 176.449 175.510 0.027 0.000 1.154 77 N CA 0.596 53.676 53.050 0.049 0.000 0.907 77 N CB -0.237 38.298 38.487 0.081 0.000 0.977 77 N HN 0.500 nan 8.380 nan 0.000 0.449 78 L N -1.185 120.057 121.223 0.032 0.000 2.575 78 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 78 L C 1.402 178.185 176.870 -0.145 0.000 1.075 78 L CA 0.380 55.195 54.840 -0.040 0.000 0.867 78 L CB 0.121 42.242 42.059 0.104 0.000 1.097 78 L HN 0.065 nan 8.230 nan 0.000 0.485 79 T N -0.311 114.150 114.554 -0.155 0.000 2.852 79 T HA -0.000 4.350 4.350 -0.000 0.000 0.256 79 T C 1.795 176.376 174.700 -0.197 0.000 1.038 79 T CA 1.131 63.053 62.100 -0.296 0.000 1.141 79 T CB 0.060 68.781 68.868 -0.245 0.000 0.869 79 T HN 0.401 nan 8.240 nan 0.000 0.439 80 A N 1.140 123.891 122.820 -0.116 0.000 2.070 80 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 80 A C 1.532 179.060 177.584 -0.092 0.000 1.159 80 A CA 1.019 53.005 52.037 -0.086 0.000 0.656 80 A CB -0.408 18.563 19.000 -0.049 0.000 0.800 80 A HN 0.547 nan 8.150 nan 0.000 0.453 81 Q N -0.295 119.437 119.800 -0.114 0.000 3.207 81 Q HA 0.473 4.813 4.340 -0.000 0.000 0.335 81 Q C 0.168 176.083 176.000 -0.142 0.000 1.374 81 Q CA 0.257 55.987 55.803 -0.122 0.000 1.023 81 Q CB -0.289 28.357 28.738 -0.155 0.000 1.576 81 Q HN 0.866 nan 8.270 nan 0.000 0.515 82 I N -5.426 115.069 120.570 -0.124 0.000 4.760 82 I HA -0.105 4.065 4.170 -0.000 0.000 0.363 82 I C 1.187 177.239 176.117 -0.108 0.000 0.656 82 I CA -0.236 60.993 61.300 -0.119 0.000 1.520 82 I CB -0.515 37.394 38.000 -0.152 0.000 3.247 82 I HN 0.090 nan 8.210 nan 0.000 0.986 83 N N 2.846 121.475 118.700 -0.119 0.000 2.513 83 N HA -0.091 4.649 4.740 -0.000 0.000 0.187 83 N C 1.152 176.622 175.510 -0.066 0.000 1.056 83 N CA 1.389 54.384 53.050 -0.092 0.000 0.907 83 N CB -0.060 38.373 38.487 -0.090 0.000 0.954 83 N HN 0.506 nan 8.380 nan 0.000 0.445 84 K N -0.336 120.025 120.400 -0.065 0.000 2.399 84 K HA 0.227 4.547 4.320 -0.000 0.000 0.204 84 K C 0.276 176.851 176.600 -0.042 0.000 1.023 84 K CA -0.045 56.213 56.287 -0.047 0.000 1.127 84 K CB 0.699 33.172 32.500 -0.044 0.000 0.856 84 K HN 0.142 nan 8.250 nan 0.000 0.514 85 L N 0.388 121.583 121.223 -0.046 0.000 3.431 85 L HA 0.361 4.701 4.340 -0.000 0.000 0.316 85 L C -0.609 176.242 176.870 -0.033 0.000 1.305 85 L CA -0.261 54.557 54.840 -0.036 0.000 0.995 85 L CB 1.139 43.176 42.059 -0.037 0.000 1.411 85 L HN 0.049 nan 8.230 nan 0.000 0.610 86 A N 0.000 122.799 122.820 -0.034 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 86 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486