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 2qhq_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALGFGXXXEL QQFLDALASS PEXIEFETTX AVIEDNYDFT PAAFTNGNTQ DATA SEQUENCE NDANENNGSC XIFAFGLLNA LDXEATLACF GRFYREDVLL HPENNDHQNI DATA SEQUENCE RNFXVTGWEG IQFETSALTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.034 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 3 L N 0.262 121.465 121.223 -0.034 0.000 2.416 3 L HA 0.572 4.912 4.340 0.000 0.000 0.216 3 L C 1.173 178.045 176.870 0.003 0.000 1.098 3 L CA 1.745 56.574 54.840 -0.019 0.000 0.840 3 L CB 0.778 42.822 42.059 -0.025 0.000 0.981 3 L HN 0.991 nan 8.230 nan 0.000 0.462 4 G N -2.123 106.684 108.800 0.012 0.000 2.341 4 G HA2 0.048 4.008 3.960 0.000 0.000 0.293 4 G HA3 0.048 4.008 3.960 0.000 0.000 0.293 4 G C -1.635 173.310 174.900 0.076 0.000 1.298 4 G CA -0.926 44.208 45.100 0.056 0.000 0.868 4 G HN -0.264 nan 8.290 nan 0.000 0.540 5 F N 2.107 122.049 119.950 -0.013 0.000 2.495 5 F HA 0.492 5.019 4.527 0.000 0.000 0.365 5 F C 1.102 176.894 175.800 -0.013 0.000 1.090 5 F CA 1.810 59.803 58.000 -0.013 0.000 1.235 5 F CB 0.549 39.543 39.000 -0.010 0.000 1.119 5 F HN 2.050 nan 8.300 nan 0.000 0.562 11 L N 4.253 125.510 121.223 0.056 0.000 2.017 11 L HA -0.137 4.203 4.340 0.000 0.000 0.208 11 L C 2.287 179.271 176.870 0.190 0.000 1.073 11 L CA 2.516 57.440 54.840 0.141 0.000 0.745 11 L CB -0.445 41.673 42.059 0.098 0.000 0.894 11 L HN 0.712 nan 8.230 nan 0.000 0.432 12 Q N -0.590 119.275 119.800 0.107 0.000 2.061 12 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 12 Q C 2.331 178.388 176.000 0.095 0.000 0.984 12 Q CA 2.196 58.051 55.803 0.087 0.000 0.846 12 Q CB -0.427 28.337 28.738 0.042 0.000 0.902 12 Q HN 0.626 nan 8.270 nan 0.000 0.421 13 Q N -0.804 119.052 119.800 0.093 0.000 2.084 13 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 13 Q C 1.749 177.810 176.000 0.102 0.000 0.978 13 Q CA 1.792 57.640 55.803 0.076 0.000 0.844 13 Q CB -0.672 28.105 28.738 0.065 0.000 0.898 13 Q HN 0.512 nan 8.270 nan 0.000 0.426 14 F N -0.040 119.932 119.950 0.037 0.000 2.095 14 F HA -0.173 4.354 4.527 0.000 0.000 0.298 14 F C 1.557 177.403 175.800 0.077 0.000 1.104 14 F CA 1.528 59.559 58.000 0.052 0.000 1.232 14 F CB -0.240 38.801 39.000 0.068 0.000 0.987 14 F HN 0.123 nan 8.300 nan 0.000 0.475 15 L N -0.100 121.198 121.223 0.125 0.000 2.083 15 L HA -0.215 4.125 4.340 0.000 0.000 0.209 15 L C 2.144 178.969 176.870 -0.074 0.000 1.083 15 L CA 1.385 56.238 54.840 0.021 0.000 0.752 15 L CB -0.857 41.272 42.059 0.116 0.000 0.899 15 L HN 0.102 nan 8.230 nan 0.000 0.433 16 D N 0.230 120.607 120.400 -0.038 0.000 2.117 16 D HA -0.142 4.498 4.640 0.000 0.000 0.197 16 D C 2.240 178.492 176.300 -0.079 0.000 0.987 16 D CA 1.494 55.469 54.000 -0.041 0.000 0.829 16 D CB -0.041 40.751 40.800 -0.013 0.000 0.961 16 D HN 0.299 nan 8.370 nan 0.000 0.460 17 A N 0.785 123.532 122.820 -0.122 0.000 1.877 17 A HA -0.129 4.191 4.320 0.000 0.000 0.216 17 A C 2.149 179.617 177.584 -0.194 0.000 1.186 17 A CA 1.009 52.961 52.037 -0.142 0.000 0.620 17 A CB -0.771 18.142 19.000 -0.146 0.000 0.822 17 A HN 0.249 nan 8.150 nan 0.000 0.443 18 L N -0.146 120.873 121.223 -0.339 0.000 2.079 18 L HA -0.101 4.239 4.340 0.000 0.000 0.210 18 L C 2.567 179.364 176.870 -0.121 0.000 1.081 18 L CA 2.250 56.912 54.840 -0.296 0.000 0.752 18 L CB -0.691 41.110 42.059 -0.429 0.000 0.896 18 L HN 0.337 nan 8.230 nan 0.000 0.433 19 A N -1.959 120.805 122.820 -0.093 0.000 1.968 19 A HA -0.146 4.174 4.320 0.000 0.000 0.217 19 A C 2.484 180.053 177.584 -0.025 0.000 1.169 19 A CA 1.687 53.702 52.037 -0.037 0.000 0.638 19 A CB -0.784 18.200 19.000 -0.027 0.000 0.812 19 A HN 0.534 nan 8.150 nan 0.000 0.446 20 S N -1.006 114.672 115.700 -0.038 0.000 2.356 20 S HA 0.060 4.530 4.470 0.000 0.000 0.219 20 S C 0.769 175.359 174.600 -0.017 0.000 1.036 20 S CA 1.155 59.341 58.200 -0.023 0.000 0.965 20 S CB -0.046 63.138 63.200 -0.026 0.000 0.864 20 S HN 0.359 nan 8.310 nan 0.000 0.471 21 S N 2.112 117.795 115.700 -0.028 0.000 2.112 21 S HA 0.355 4.825 4.470 0.000 0.000 0.151 21 S C -2.253 172.338 174.600 -0.016 0.000 1.723 21 S CA -0.897 57.294 58.200 -0.015 0.000 1.263 21 S CB 1.706 64.898 63.200 -0.013 0.000 1.194 21 S HN 0.436 nan 8.310 nan 0.000 0.419 22 P HA -0.156 nan 4.420 nan 0.000 0.219 22 P C 0.739 178.069 177.300 0.049 0.000 1.146 22 P CA 1.135 64.244 63.100 0.014 0.000 0.808 22 P CB -0.002 31.728 31.700 0.050 0.000 0.779 26 E N 3.953 124.203 120.200 0.082 0.000 2.222 26 E HA 0.296 4.646 4.350 0.000 0.000 0.272 26 E C 0.520 177.163 176.600 0.072 0.000 0.982 26 E CA -0.636 55.805 56.400 0.068 0.000 0.842 26 E CB 1.774 31.494 29.700 0.034 0.000 1.144 26 E HN 0.548 nan 8.360 nan 0.000 0.397 27 F N 2.407 122.306 119.950 -0.085 0.000 2.126 27 F HA -0.219 4.308 4.527 0.000 0.000 0.299 27 F C 1.584 177.318 175.800 -0.111 0.000 1.096 27 F CA 1.936 59.871 58.000 -0.108 0.000 1.255 27 F CB 0.281 39.153 39.000 -0.213 0.000 0.997 27 F HN 0.428 nan 8.300 nan 0.000 0.479 28 E N -0.369 119.776 120.200 -0.092 0.000 2.204 28 E HA -0.124 4.226 4.350 0.000 0.000 0.194 28 E C 2.176 178.638 176.600 -0.230 0.000 0.989 28 E CA 1.687 57.984 56.400 -0.173 0.000 0.824 28 E CB -0.696 28.989 29.700 -0.025 0.000 0.756 28 E HN 0.369 nan 8.360 nan 0.000 0.477 29 T N 0.474 114.937 114.554 -0.151 0.000 2.737 29 T HA -0.063 4.287 4.350 0.000 0.000 0.265 29 T C 1.110 175.605 174.700 -0.341 0.000 1.038 29 T CA 1.285 63.311 62.100 -0.125 0.000 1.144 29 T CB -0.378 68.533 68.868 0.072 0.000 0.866 29 T HN 0.190 nan 8.240 nan 0.000 0.434 33 V N 1.590 121.241 119.914 -0.438 0.000 2.295 33 V HA -0.247 3.873 4.120 0.000 0.000 0.246 33 V C 2.398 178.296 176.094 -0.327 0.000 1.049 33 V CA 2.439 64.470 62.300 -0.449 0.000 1.024 33 V CB -0.742 30.573 31.823 -0.846 0.000 0.648 33 V HN 0.593 nan 8.190 nan 0.000 0.447 34 I N -0.337 119.962 120.570 -0.451 0.000 2.202 34 I HA -0.227 3.943 4.170 0.000 0.000 0.242 34 I C 2.563 178.664 176.117 -0.027 0.000 1.091 34 I CA 1.608 62.786 61.300 -0.202 0.000 1.368 34 I CB -0.432 37.297 38.000 -0.452 0.000 1.058 34 I HN 0.374 nan 8.210 nan 0.000 0.410 35 E N 0.747 120.861 120.200 -0.143 0.000 2.077 35 E HA -0.240 4.110 4.350 0.000 0.000 0.193 35 E C 1.639 178.203 176.600 -0.059 0.000 0.989 35 E CA 1.423 57.773 56.400 -0.084 0.000 0.800 35 E CB -0.073 29.558 29.700 -0.116 0.000 0.746 35 E HN 0.444 nan 8.360 nan 0.000 0.452 36 D N -0.018 120.322 120.400 -0.100 0.000 2.224 36 D HA -0.055 4.585 4.640 0.000 0.000 0.205 36 D C 1.299 177.522 176.300 -0.129 0.000 0.965 36 D CA 0.751 54.689 54.000 -0.104 0.000 0.852 36 D CB -0.055 40.674 40.800 -0.119 0.000 0.947 36 D HN 0.100 nan 8.370 nan 0.000 0.494 37 N N -1.094 117.507 118.700 -0.164 0.000 2.220 37 N HA 0.017 4.757 4.740 0.000 0.000 0.195 37 N C -0.588 174.529 175.510 -0.655 0.000 1.123 37 N CA 0.118 52.930 53.050 -0.397 0.000 0.874 37 N CB 1.216 39.410 38.487 -0.488 0.000 0.995 37 N HN 0.184 nan 8.380 nan 0.000 0.498 38 Y N 0.227 120.522 120.300 -0.009 0.000 2.553 38 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 38 Y C -0.501 175.419 175.900 0.033 0.000 1.019 38 Y CA -1.162 56.951 58.100 0.021 0.000 1.032 38 Y CB 1.350 39.842 38.460 0.053 0.000 1.284 38 Y HN -0.226 nan 8.280 nan 0.000 0.466 39 D N 1.881 122.406 120.400 0.209 0.000 2.232 39 D HA 0.189 4.829 4.640 0.000 0.000 0.242 39 D C -1.221 175.204 176.300 0.208 0.000 1.093 39 D CA -0.093 54.003 54.000 0.160 0.000 0.845 39 D CB 1.480 42.331 40.800 0.086 0.000 1.124 39 D HN 0.319 nan 8.370 nan 0.000 0.467 40 F N 2.196 122.177 119.950 0.053 0.000 2.421 40 F HA 0.398 4.925 4.527 0.000 0.000 0.337 40 F C -0.114 175.708 175.800 0.037 0.000 1.105 40 F CA -0.474 57.548 58.000 0.037 0.000 1.049 40 F CB 1.273 40.289 39.000 0.026 0.000 1.139 40 F HN 0.131 nan 8.300 nan 0.000 0.479 41 T N 4.952 119.000 114.554 -0.844 0.000 2.886 41 T HA 0.581 4.931 4.350 0.000 0.000 0.292 41 T C -3.077 170.940 174.700 -1.139 0.000 1.012 41 T CA -2.207 59.400 62.100 -0.821 0.000 0.982 41 T CB 1.778 70.452 68.868 -0.323 0.000 1.018 41 T HN 0.415 nan 8.240 nan 0.000 0.451 42 P HA 0.464 nan 4.420 nan 0.000 0.269 42 P C -0.982 176.272 177.300 -0.077 0.000 1.215 42 P CA -0.289 62.615 63.100 -0.326 0.000 0.780 42 P CB 0.601 32.288 31.700 -0.022 0.000 0.898 43 A N 1.373 124.281 122.820 0.147 0.000 2.517 43 A HA 0.638 4.958 4.320 0.000 0.000 0.297 43 A C -0.581 177.202 177.584 0.331 0.000 1.050 43 A CA -0.688 51.493 52.037 0.240 0.000 0.694 43 A CB 1.282 20.493 19.000 0.352 0.000 1.277 43 A HN 0.561 nan 8.150 nan 0.000 0.400 44 A N 1.359 124.322 122.820 0.238 0.000 2.425 44 A HA 0.735 5.055 4.320 0.000 0.000 0.249 44 A C -0.278 177.444 177.584 0.230 0.000 1.084 44 A CA 0.285 52.434 52.037 0.188 0.000 0.781 44 A CB -0.436 18.619 19.000 0.091 0.000 1.019 44 A HN 1.902 nan 8.150 nan 0.000 0.490 45 F N -0.560 119.305 119.950 -0.142 0.000 2.641 45 F HA 0.669 5.196 4.527 0.000 0.000 0.308 45 F C -0.370 175.293 175.800 -0.228 0.000 1.105 45 F CA -0.732 57.070 58.000 -0.329 0.000 0.964 45 F CB 1.092 39.527 39.000 -0.942 0.000 1.294 45 F HN 0.391 nan 8.300 nan 0.000 0.442 46 T N 2.282 116.733 114.554 -0.170 0.000 2.909 46 T HA 0.370 4.720 4.350 0.000 0.000 0.286 46 T C -0.916 173.690 174.700 -0.156 0.000 1.002 46 T CA -0.543 61.435 62.100 -0.203 0.000 1.074 46 T CB 0.984 69.804 68.868 -0.081 0.000 0.984 46 T HN 0.668 nan 8.240 nan 0.000 0.495 47 N N 0.838 119.424 118.700 -0.190 0.000 2.710 47 N HA 0.375 5.115 4.740 0.000 0.000 0.244 47 N C 0.679 176.136 175.510 -0.088 0.000 1.321 47 N CA 0.626 53.600 53.050 -0.127 0.000 0.758 47 N CB 0.101 38.482 38.487 -0.177 0.000 1.284 47 N HN 0.890 nan 8.380 nan 0.000 0.530 48 G N 3.243 112.010 108.800 -0.055 0.000 2.634 48 G HA2 -0.406 3.554 3.960 0.000 0.000 0.318 48 G HA3 -0.406 3.554 3.960 0.000 0.000 0.318 48 G C 0.608 175.476 174.900 -0.054 0.000 1.207 48 G CA 0.636 45.708 45.100 -0.047 0.000 0.987 48 G HN 0.613 nan 8.290 nan 0.000 0.547 49 N N 0.700 119.369 118.700 -0.053 0.000 2.322 49 N HA 0.353 5.093 4.740 0.000 0.000 0.194 49 N C 0.203 175.671 175.510 -0.069 0.000 1.126 49 N CA 0.674 53.692 53.050 -0.053 0.000 0.845 49 N CB 0.546 39.009 38.487 -0.040 0.000 0.976 49 N HN 0.486 nan 8.380 nan 0.000 0.475 50 T N -0.182 114.315 114.554 -0.095 0.000 2.885 50 T HA 0.229 4.580 4.350 0.000 0.000 0.285 50 T C -1.508 173.073 174.700 -0.198 0.000 1.019 50 T CA -0.547 61.476 62.100 -0.128 0.000 1.010 50 T CB 1.555 70.352 68.868 -0.119 0.000 1.022 50 T HN -0.150 nan 8.240 nan 0.000 0.466 51 Q N 3.227 122.901 119.800 -0.209 0.000 2.347 51 Q HA 0.381 4.721 4.340 0.000 0.000 0.271 51 Q C -1.540 174.282 176.000 -0.297 0.000 1.064 51 Q CA -0.632 55.017 55.803 -0.256 0.000 0.800 51 Q CB 1.595 30.241 28.738 -0.154 0.000 1.304 51 Q HN 0.750 nan 8.270 nan 0.000 0.438 52 N N 3.213 121.654 118.700 -0.432 0.000 2.399 52 N HA 0.251 4.991 4.740 0.000 0.000 0.280 52 N C -1.140 174.273 175.510 -0.160 0.000 1.008 52 N CA -0.502 52.341 53.050 -0.346 0.000 0.894 52 N CB 1.472 39.586 38.487 -0.623 0.000 1.273 52 N HN 0.509 nan 8.380 nan 0.000 0.486 53 D N 0.927 121.292 120.400 -0.058 0.000 2.361 53 D HA 0.153 4.793 4.640 0.000 0.000 0.239 53 D C 0.508 176.855 176.300 0.077 0.000 1.200 53 D CA -0.052 53.953 54.000 0.008 0.000 0.915 53 D CB 0.745 41.552 40.800 0.012 0.000 1.170 53 D HN 0.516 nan 8.370 nan 0.000 0.444 54 A N 1.615 124.494 122.820 0.098 0.000 2.540 54 A HA 0.057 4.377 4.320 0.000 0.000 0.239 54 A C 0.917 178.579 177.584 0.130 0.000 1.061 54 A CA -0.001 52.117 52.037 0.135 0.000 0.758 54 A CB -0.121 18.935 19.000 0.094 0.000 0.991 54 A HN 0.666 nan 8.150 nan 0.000 0.502 55 N N -0.342 118.469 118.700 0.185 0.000 2.909 55 N HA -0.138 4.602 4.740 0.000 0.000 0.242 55 N C -0.446 175.153 175.510 0.148 0.000 0.975 55 N CA 1.784 54.942 53.050 0.180 0.000 0.921 55 N CB -1.027 37.537 38.487 0.127 0.000 1.112 55 N HN 0.906 nan 8.380 nan 0.000 0.581 56 E N 1.007 121.292 120.200 0.142 0.000 2.156 56 E HA 0.308 4.658 4.350 0.000 0.000 0.279 56 E C -0.052 176.637 176.600 0.150 0.000 0.965 56 E CA -0.663 55.798 56.400 0.101 0.000 0.789 56 E CB 0.569 30.293 29.700 0.040 0.000 1.098 56 E HN 0.091 nan 8.360 nan 0.000 0.397 57 N N 3.010 121.787 118.700 0.128 0.000 2.727 57 N HA -0.179 4.561 4.740 0.000 0.000 0.251 57 N C 0.114 175.776 175.510 0.253 0.000 1.040 57 N CA 0.247 53.399 53.050 0.169 0.000 0.712 57 N CB -1.059 37.531 38.487 0.172 0.000 0.912 57 N HN 0.574 nan 8.380 nan 0.000 0.545 58 N N 0.198 119.013 118.700 0.193 0.000 2.205 58 N HA -0.101 4.639 4.740 0.000 0.000 0.186 58 N C 1.944 177.447 175.510 -0.012 0.000 1.015 58 N CA 1.588 54.727 53.050 0.148 0.000 0.862 58 N CB -0.329 38.202 38.487 0.073 0.000 0.986 58 N HN 0.619 nan 8.380 nan 0.000 0.429 59 G N -0.048 108.776 108.800 0.040 0.000 2.421 59 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 59 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 59 G C 1.769 176.711 174.900 0.069 0.000 1.171 59 G CA 1.005 46.137 45.100 0.054 0.000 0.775 59 G HN 0.300 nan 8.290 nan 0.000 0.543 60 S N -0.637 115.201 115.700 0.229 0.000 2.368 60 S HA -0.090 4.380 4.470 0.000 0.000 0.225 60 S C 1.783 176.513 174.600 0.216 0.000 1.030 60 S CA 0.535 58.933 58.200 0.330 0.000 0.999 60 S CB -0.461 63.115 63.200 0.627 0.000 0.844 60 S HN 0.580 nan 8.310 nan 0.000 0.459 64 F N 2.285 122.241 119.950 0.009 0.000 2.186 64 F HA -0.042 4.485 4.527 0.000 0.000 0.299 64 F C 2.650 178.627 175.800 0.295 0.000 1.090 64 F CA 1.728 59.837 58.000 0.182 0.000 1.307 64 F CB -0.722 38.309 39.000 0.051 0.000 1.019 64 F HN 0.080 nan 8.300 nan 0.000 0.489 65 A N -0.331 122.640 122.820 0.252 0.000 1.933 65 A HA -0.218 4.102 4.320 0.000 0.000 0.218 65 A C 2.125 179.647 177.584 -0.103 0.000 1.175 65 A CA 1.413 53.361 52.037 -0.147 0.000 0.628 65 A CB -1.381 17.479 19.000 -0.233 0.000 0.814 65 A HN 0.389 nan 8.150 nan 0.000 0.444 66 F N 1.142 120.966 119.950 -0.211 0.000 2.134 66 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 66 F C 2.267 178.015 175.800 -0.085 0.000 1.097 66 F CA 1.528 59.365 58.000 -0.272 0.000 1.264 66 F CB -0.624 38.196 39.000 -0.300 0.000 1.001 66 F HN 0.196 nan 8.300 nan 0.000 0.479 67 G N 0.666 109.555 108.800 0.147 0.000 2.422 67 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 67 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 67 G C 1.767 176.629 174.900 -0.064 0.000 1.146 67 G CA 1.044 46.285 45.100 0.234 0.000 0.769 67 G HN 0.436 nan 8.290 nan 0.000 0.547 68 L N -0.191 120.948 121.223 -0.139 0.000 2.027 68 L HA 0.055 4.395 4.340 0.000 0.000 0.206 68 L C 2.896 179.587 176.870 -0.299 0.000 1.074 68 L CA 0.542 55.161 54.840 -0.368 0.000 0.745 68 L CB -0.354 41.534 42.059 -0.286 0.000 0.898 68 L HN 0.171 nan 8.230 nan 0.000 0.433 69 L N -0.271 120.786 121.223 -0.277 0.000 2.083 69 L HA -0.199 4.141 4.340 0.000 0.000 0.209 69 L C 1.560 178.287 176.870 -0.238 0.000 1.083 69 L CA 1.062 55.759 54.840 -0.238 0.000 0.752 69 L CB -0.414 41.509 42.059 -0.226 0.000 0.899 69 L HN 0.405 nan 8.230 nan 0.000 0.433 70 N N -0.213 118.285 118.700 -0.336 0.000 2.230 70 N HA 0.173 4.913 4.740 0.000 0.000 0.202 70 N C 0.753 176.143 175.510 -0.200 0.000 1.119 70 N CA 0.760 53.633 53.050 -0.296 0.000 0.851 70 N CB 0.826 39.013 38.487 -0.500 0.000 0.990 70 N HN 0.188 nan 8.380 nan 0.000 0.497 71 A N 0.658 123.352 122.820 -0.209 0.000 2.791 71 A HA -0.203 4.117 4.320 0.000 0.000 0.292 71 A C 0.126 177.655 177.584 -0.092 0.000 1.487 71 A CA 0.457 52.385 52.037 -0.181 0.000 0.760 71 A CB -2.367 16.553 19.000 -0.132 0.000 1.031 71 A HN 0.333 nan 8.150 nan 0.000 0.503 72 L N 0.896 122.104 121.223 -0.025 0.000 2.380 72 L HA 0.390 4.730 4.340 0.000 0.000 0.273 72 L C 1.036 178.110 176.870 0.340 0.000 1.138 72 L CA -0.279 54.652 54.840 0.152 0.000 0.832 72 L CB 0.527 42.722 42.059 0.227 0.000 1.124 72 L HN 0.685 nan 8.230 nan 0.000 0.454 76 A N 0.930 123.850 122.820 0.167 0.000 1.930 76 A HA -0.068 4.252 4.320 0.000 0.000 0.217 76 A C 2.177 179.866 177.584 0.174 0.000 1.175 76 A CA 2.151 54.279 52.037 0.152 0.000 0.627 76 A CB -0.827 18.263 19.000 0.151 0.000 0.815 76 A HN 0.363 nan 8.150 nan 0.000 0.443 77 T N 0.533 115.231 114.554 0.241 0.000 2.737 77 T HA -0.068 4.282 4.350 0.000 0.000 0.265 77 T C 1.815 176.572 174.700 0.095 0.000 1.038 77 T CA 1.421 63.628 62.100 0.179 0.000 1.144 77 T CB -0.392 68.596 68.868 0.199 0.000 0.866 77 T HN 0.358 nan 8.240 nan 0.000 0.434 78 L N 0.923 122.190 121.223 0.073 0.000 2.042 78 L HA -0.119 4.221 4.340 0.000 0.000 0.210 78 L C 3.020 179.823 176.870 -0.111 0.000 1.076 78 L CA 1.258 55.984 54.840 -0.190 0.000 0.749 78 L CB -0.665 40.915 42.059 -0.798 0.000 0.893 78 L HN 0.245 nan 8.230 nan 0.000 0.432 79 A N -1.109 121.716 122.820 0.008 0.000 2.019 79 A HA -0.229 4.091 4.320 0.000 0.000 0.219 79 A C 2.354 180.046 177.584 0.180 0.000 1.164 79 A CA 1.727 53.861 52.037 0.163 0.000 0.644 79 A CB -1.149 17.932 19.000 0.135 0.000 0.805 79 A HN 0.566 nan 8.150 nan 0.000 0.449 80 C N -1.706 117.671 119.300 0.128 0.000 2.419 80 C HA -0.062 4.398 4.460 0.000 0.000 0.283 80 C C 2.067 177.065 174.990 0.014 0.000 1.373 80 C CA 0.489 59.542 59.018 0.058 0.000 1.781 80 C CB -1.850 25.862 27.740 -0.047 0.000 1.886 80 C HN 0.644 nan 8.230 nan 0.000 0.520 81 F N 1.150 121.178 119.950 0.130 0.000 2.771 81 F HA 0.213 4.740 4.527 0.000 0.000 0.299 81 F C 1.981 177.952 175.800 0.285 0.000 1.177 81 F CA 0.877 59.049 58.000 0.287 0.000 1.450 81 F CB -0.938 38.178 39.000 0.193 0.000 1.114 81 F HN 0.413 nan 8.300 nan 0.000 0.587 82 G N 0.969 109.978 108.800 0.349 0.000 2.634 82 G HA2 -0.414 3.546 3.960 0.000 0.000 0.309 82 G HA3 -0.414 3.546 3.960 0.000 0.000 0.309 82 G C 1.260 176.246 174.900 0.143 0.000 1.265 82 G CA 0.636 45.859 45.100 0.207 0.000 0.998 82 G HN 0.320 nan 8.290 nan 0.000 0.551 83 R N -0.476 120.007 120.500 -0.029 0.000 2.152 83 R HA 0.040 4.380 4.340 0.000 0.000 0.232 83 R C 2.596 178.853 176.300 -0.071 0.000 1.117 83 R CA 1.639 57.687 56.100 -0.086 0.000 0.981 83 R CB -0.361 29.845 30.300 -0.158 0.000 0.870 83 R HN 0.414 nan 8.270 nan 0.000 0.451 84 F N -0.624 119.286 119.950 -0.066 0.000 2.161 84 F HA -0.239 4.288 4.527 0.000 0.000 0.300 84 F C 2.213 177.895 175.800 -0.197 0.000 1.089 84 F CA 0.955 58.762 58.000 -0.321 0.000 1.282 84 F CB -0.845 37.828 39.000 -0.545 0.000 1.010 84 F HN 0.044 nan 8.300 nan 0.000 0.485 85 Y N 0.746 121.083 120.300 0.063 0.000 2.177 85 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 85 Y C 2.505 178.423 175.900 0.030 0.000 1.117 85 Y CA 1.360 59.477 58.100 0.028 0.000 1.114 85 Y CB -0.562 37.960 38.460 0.104 0.000 1.017 85 Y HN -0.168 nan 8.280 nan 0.000 0.505 86 R N 0.023 120.459 120.500 -0.107 0.000 2.115 86 R HA -0.078 4.262 4.340 0.000 0.000 0.230 86 R C 1.881 178.070 176.300 -0.185 0.000 1.111 86 R CA 1.750 57.698 56.100 -0.253 0.000 0.976 86 R CB -0.009 30.249 30.300 -0.071 0.000 0.870 86 R HN 0.523 nan 8.270 nan 0.000 0.445 87 E N -0.407 119.741 120.200 -0.086 0.000 2.176 87 E HA -0.021 4.329 4.350 0.000 0.000 0.194 87 E C 1.301 177.924 176.600 0.038 0.000 0.947 87 E CA 0.260 56.635 56.400 -0.043 0.000 0.960 87 E CB 0.124 29.833 29.700 0.015 0.000 1.002 87 E HN 0.098 nan 8.360 nan 0.000 0.479 88 D N 0.686 121.168 120.400 0.136 0.000 2.123 88 D HA -0.140 4.500 4.640 0.000 0.000 0.196 88 D C 1.912 178.367 176.300 0.260 0.000 0.992 88 D CA 1.100 55.272 54.000 0.287 0.000 0.833 88 D CB 0.045 41.046 40.800 0.336 0.000 0.954 88 D HN -0.029 nan 8.370 nan 0.000 0.455 89 V N -0.046 119.935 119.914 0.110 0.000 2.403 89 V HA -0.025 4.095 4.120 0.000 0.000 0.239 89 V C 2.375 178.450 176.094 -0.031 0.000 1.041 89 V CA 0.648 62.995 62.300 0.079 0.000 1.051 89 V CB -0.353 31.526 31.823 0.095 0.000 0.704 89 V HN 0.168 nan 8.190 nan 0.000 0.472 90 L N -0.291 120.828 121.223 -0.174 0.000 2.131 90 L HA -0.121 4.219 4.340 0.000 0.000 0.210 90 L C 2.226 178.970 176.870 -0.210 0.000 1.092 90 L CA 1.427 56.130 54.840 -0.228 0.000 0.759 90 L CB -0.361 41.471 42.059 -0.380 0.000 0.903 90 L HN 0.323 nan 8.230 nan 0.000 0.435 91 L N -1.523 119.516 121.223 -0.308 0.000 2.418 91 L HA -0.054 4.286 4.340 0.000 0.000 0.218 91 L C 0.189 176.687 176.870 -0.619 0.000 1.125 91 L CA 0.402 54.940 54.840 -0.503 0.000 0.835 91 L CB -0.175 41.469 42.059 -0.692 0.000 0.953 91 L HN 0.329 nan 8.230 nan 0.000 0.454 92 H N -1.009 118.054 119.070 -0.012 0.000 2.380 92 H HA 0.161 4.717 4.556 0.000 0.000 0.231 92 H C -1.781 173.549 175.328 0.004 0.000 1.415 92 H CA -1.399 54.649 56.048 0.001 0.000 1.433 92 H CB 0.460 30.230 29.762 0.013 0.000 1.544 92 H HN -0.096 nan 8.280 nan 0.000 0.503 93 P HA -0.169 nan 4.420 nan 0.000 0.222 93 P C 0.645 177.973 177.300 0.047 0.000 1.147 93 P CA 1.173 64.296 63.100 0.039 0.000 0.790 93 P CB 0.595 32.303 31.700 0.013 0.000 0.780 94 E N -1.259 118.975 120.200 0.056 0.000 2.472 94 E HA 0.050 4.400 4.350 0.000 0.000 0.196 94 E C 0.359 176.978 176.600 0.032 0.000 1.033 94 E CA -0.316 56.106 56.400 0.036 0.000 0.886 94 E CB -0.078 29.639 29.700 0.028 0.000 0.944 94 E HN 0.264 nan 8.360 nan 0.000 0.492 95 N N 1.150 119.881 118.700 0.051 0.000 2.371 95 N HA 0.056 4.796 4.740 0.000 0.000 0.243 95 N C 0.433 175.951 175.510 0.013 0.000 1.287 95 N CA 0.250 53.316 53.050 0.026 0.000 0.911 95 N CB 0.374 38.884 38.487 0.039 0.000 1.142 95 N HN 0.037 nan 8.380 nan 0.000 0.451 96 N N 0.224 118.914 118.700 -0.017 0.000 2.200 96 N HA 0.010 4.750 4.740 0.000 0.000 0.224 96 N C -0.857 174.612 175.510 -0.067 0.000 1.179 96 N CA -0.164 52.867 53.050 -0.031 0.000 0.877 96 N CB 0.487 38.952 38.487 -0.036 0.000 1.072 96 N HN 0.608 nan 8.380 nan 0.000 0.519 97 D N 0.036 120.379 120.400 -0.095 0.000 2.377 97 D HA -0.005 4.635 4.640 0.000 0.000 0.245 97 D C 0.415 176.595 176.300 -0.199 0.000 1.196 97 D CA 0.250 54.098 54.000 -0.253 0.000 0.962 97 D CB 0.049 40.611 40.800 -0.397 0.000 1.127 97 D HN 0.099 nan 8.370 nan 0.000 0.471 98 H N -0.392 118.610 119.070 -0.114 0.000 2.592 98 H HA -0.134 4.422 4.556 0.000 0.000 0.323 98 H C 0.790 176.063 175.328 -0.092 0.000 1.117 98 H CA 0.483 56.444 56.048 -0.144 0.000 1.120 98 H CB -1.061 28.596 29.762 -0.175 0.000 1.561 98 H HN 0.461 nan 8.280 nan 0.000 0.409 99 Q N 0.638 120.428 119.800 -0.016 0.000 2.181 99 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 99 Q C 1.893 177.905 176.000 0.020 0.000 0.980 99 Q CA 0.887 56.685 55.803 -0.008 0.000 0.862 99 Q CB 0.026 28.742 28.738 -0.037 0.000 0.905 99 Q HN 0.621 nan 8.270 nan 0.000 0.429 100 N N 0.283 119.014 118.700 0.052 0.000 2.142 100 N HA -0.082 4.658 4.740 0.000 0.000 0.186 100 N C 2.005 177.592 175.510 0.128 0.000 1.023 100 N CA 0.873 54.011 53.050 0.146 0.000 0.852 100 N CB -0.125 38.578 38.487 0.361 0.000 0.998 100 N HN 0.298 nan 8.380 nan 0.000 0.424 101 I N 1.320 121.840 120.570 -0.082 0.000 2.179 101 I HA -0.235 3.935 4.170 0.000 0.000 0.242 101 I C 2.368 178.511 176.117 0.044 0.000 1.088 101 I CA 1.109 62.295 61.300 -0.189 0.000 1.357 101 I CB -0.190 37.595 38.000 -0.357 0.000 1.051 101 I HN 0.052 nan 8.210 nan 0.000 0.409 102 R N 0.582 121.112 120.500 0.052 0.000 2.096 102 R HA -0.112 4.228 4.340 0.000 0.000 0.235 102 R C 2.125 178.457 176.300 0.055 0.000 1.127 102 R CA 1.231 57.369 56.100 0.064 0.000 0.968 102 R CB -0.403 29.926 30.300 0.048 0.000 0.861 102 R HN 0.460 nan 8.270 nan 0.000 0.440 103 N N 0.178 118.909 118.700 0.053 0.000 2.171 103 N HA -0.106 4.635 4.740 0.000 0.000 0.184 103 N C 0.727 176.266 175.510 0.047 0.000 1.021 103 N CA 0.632 53.700 53.050 0.031 0.000 0.854 103 N CB -0.068 38.422 38.487 0.005 0.000 0.994 103 N HN -0.020 nan 8.380 nan 0.000 0.426 107 T N -1.157 113.301 114.554 -0.160 0.000 3.001 107 T HA 0.531 4.881 4.350 0.000 0.000 0.251 107 T C 1.252 175.798 174.700 -0.258 0.000 1.040 107 T CA 1.296 63.304 62.100 -0.153 0.000 0.985 107 T CB 0.925 69.740 68.868 -0.089 0.000 1.011 107 T HN 1.614 nan 8.240 nan 0.000 0.509 108 G N 1.026 109.488 108.800 -0.565 0.000 2.578 108 G HA2 -0.300 3.660 3.960 0.000 0.000 0.275 108 G HA3 -0.300 3.660 3.960 0.000 0.000 0.275 108 G C 0.413 174.975 174.900 -0.564 0.000 1.271 108 G CA 0.205 44.691 45.100 -1.024 0.000 0.941 108 G HN 0.447 nan 8.290 nan 0.000 0.564 109 W N 1.243 122.446 121.300 -0.162 0.000 2.425 109 W HA 0.147 4.807 4.660 -0.000 0.000 0.277 109 W C 2.785 179.348 176.519 0.075 0.000 1.231 109 W CA 1.168 58.604 57.345 0.152 0.000 1.248 109 W CB -0.038 29.532 29.460 0.184 0.000 1.117 109 W HN 0.825 nan 8.180 nan 0.000 0.568 110 E N -0.647 119.683 120.200 0.216 0.000 2.153 110 E HA -0.139 4.211 4.350 0.000 0.000 0.194 110 E C 2.165 178.826 176.600 0.102 0.000 0.988 110 E CA 1.739 58.219 56.400 0.133 0.000 0.811 110 E CB -1.181 28.559 29.700 0.067 0.000 0.746 110 E HN 0.140 nan 8.360 nan 0.000 0.466 111 G N 0.467 109.304 108.800 0.063 0.000 2.985 111 G HA2 0.125 4.085 3.960 0.000 0.000 0.209 111 G HA3 0.125 4.085 3.960 0.000 0.000 0.209 111 G C 0.309 175.248 174.900 0.065 0.000 1.165 111 G CA -0.292 44.828 45.100 0.034 0.000 0.776 111 G HN 0.108 nan 8.290 nan 0.000 0.541 112 I N 0.528 121.193 120.570 0.159 0.000 2.396 112 I HA 0.370 4.540 4.170 0.000 0.000 0.292 112 I C -0.363 175.877 176.117 0.205 0.000 0.999 112 I CA -0.366 61.043 61.300 0.182 0.000 1.310 112 I CB 1.423 39.636 38.000 0.354 0.000 1.404 112 I HN 0.095 nan 8.210 nan 0.000 0.496 113 Q N 5.813 125.700 119.800 0.144 0.000 2.309 113 Q HA 0.410 4.750 4.340 0.000 0.000 0.254 113 Q C -1.860 174.230 176.000 0.150 0.000 0.938 113 Q CA -0.334 55.571 55.803 0.170 0.000 0.789 113 Q CB 1.410 30.214 28.738 0.109 0.000 1.313 113 Q HN 0.384 nan 8.270 nan 0.000 0.438 114 F N 1.948 122.007 119.950 0.180 0.000 2.384 114 F HA 0.219 4.746 4.527 0.000 0.000 0.338 114 F C 1.541 177.416 175.800 0.125 0.000 1.103 114 F CA -0.056 58.052 58.000 0.180 0.000 1.157 114 F CB 1.359 40.429 39.000 0.116 0.000 1.167 114 F HN 0.745 nan 8.300 nan 0.000 0.529 115 E N 0.647 121.024 120.200 0.294 0.000 2.158 115 E HA -0.067 4.283 4.350 0.000 0.000 0.191 115 E C 0.360 177.064 176.600 0.173 0.000 0.982 115 E CA 0.870 57.382 56.400 0.187 0.000 0.823 115 E CB 0.412 30.194 29.700 0.137 0.000 0.766 115 E HN 0.635 nan 8.360 nan 0.000 0.468 116 T N -1.188 113.499 114.554 0.221 0.000 2.739 116 T HA 0.233 4.583 4.350 0.000 0.000 0.303 116 T C -1.386 173.372 174.700 0.096 0.000 1.389 116 T CA -0.390 61.785 62.100 0.125 0.000 1.001 116 T CB 1.324 70.237 68.868 0.076 0.000 1.436 116 T HN 0.141 nan 8.240 nan 0.000 0.500 117 S N 0.962 116.651 115.700 -0.019 0.000 2.565 117 S HA 0.645 5.115 4.470 0.000 0.000 0.274 117 S C 0.990 175.519 174.600 -0.119 0.000 1.309 117 S CA -0.088 58.029 58.200 -0.137 0.000 1.043 117 S CB 1.328 64.451 63.200 -0.129 0.000 0.939 117 S HN 1.008 nan 8.310 nan 0.000 0.504 118 A N 2.386 125.098 122.820 -0.179 0.000 2.229 118 A HA 0.511 4.831 4.320 0.000 0.000 0.211 118 A C 0.356 177.905 177.584 -0.058 0.000 1.193 118 A CA -0.093 51.878 52.037 -0.110 0.000 0.879 118 A CB -0.035 19.030 19.000 0.109 0.000 0.911 118 A HN 0.770 nan 8.150 nan 0.000 0.492 119 L N 0.056 121.238 121.223 -0.068 0.000 2.408 119 L HA 0.517 4.857 4.340 0.000 0.000 0.268 119 L C -1.091 175.809 176.870 0.050 0.000 0.986 119 L CA -0.447 54.397 54.840 0.007 0.000 0.820 119 L CB 2.616 44.580 42.059 -0.157 0.000 1.303 119 L HN -0.064 nan 8.230 nan 0.000 0.411 120 T N 1.458 116.109 114.554 0.162 0.000 2.848 120 T HA 0.608 4.958 4.350 0.000 0.000 0.285 120 T C 0.180 175.031 174.700 0.251 0.000 0.995 120 T CA -0.417 61.779 62.100 0.159 0.000 0.970 120 T CB 1.974 70.881 68.868 0.066 0.000 0.976 120 T HN 0.683 nan 8.240 nan 0.000 0.441 121 A N 0.000 122.938 122.820 0.196 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 121 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486