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 2nvm_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKLTHYRHTI QEIIKKYYDL SNSXXXXXXX XXXXXXLPDT VGDRLIIDEQ DATA SEQUENCE RDQYLWLCCG WDGKKRVQHI ILYLQIQNGK IWIEEDSTNL AIVDEXLVAG DATA SEQUENCE IPQTDIILGF HHPSKRGLTE FAIA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.284 176.300 -0.026 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 2 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 3 K N 1.208 121.547 120.400 -0.101 0.000 2.002 3 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 3 K C 2.214 178.591 176.600 -0.371 0.000 1.048 3 K CA 0.925 57.060 56.287 -0.253 0.000 0.930 3 K CB -0.089 32.209 32.500 -0.336 0.000 0.714 3 K HN 0.130 nan 8.250 nan 0.000 0.438 4 L N 1.442 122.517 121.223 -0.246 0.000 2.012 4 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 4 L C 2.756 179.644 176.870 0.030 0.000 1.073 4 L CA 2.498 57.267 54.840 -0.118 0.000 0.748 4 L CB -1.741 40.292 42.059 -0.042 0.000 0.891 4 L HN 0.543 nan 8.230 nan 0.000 0.431 5 T N -3.670 110.911 114.554 0.045 0.000 2.746 5 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 5 T C 1.843 176.634 174.700 0.151 0.000 1.039 5 T CA 1.597 63.750 62.100 0.088 0.000 1.142 5 T CB -0.699 68.204 68.868 0.058 0.000 0.866 5 T HN 0.400 nan 8.240 nan 0.000 0.444 6 H N 0.590 119.712 119.070 0.087 0.000 2.321 6 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 6 H C 1.950 177.455 175.328 0.294 0.000 1.087 6 H CA 1.541 57.690 56.048 0.168 0.000 1.319 6 H CB -0.704 29.151 29.762 0.156 0.000 1.379 6 H HN 0.355 nan 8.280 nan 0.000 0.501 7 Y N 0.866 121.107 120.300 -0.099 0.000 2.181 7 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 7 Y C 2.781 178.593 175.900 -0.147 0.000 1.146 7 Y CA 1.339 59.350 58.100 -0.149 0.000 1.164 7 Y CB -0.558 37.890 38.460 -0.021 0.000 0.982 7 Y HN 0.213 nan 8.280 nan 0.000 0.515 8 R N -1.050 119.514 120.500 0.107 0.000 2.070 8 R HA -0.222 4.117 4.340 -0.000 0.000 0.233 8 R C 2.118 178.381 176.300 -0.062 0.000 1.137 8 R CA 1.819 57.928 56.100 0.015 0.000 0.945 8 R CB -0.796 29.579 30.300 0.125 0.000 0.845 8 R HN 0.415 nan 8.270 nan 0.000 0.430 9 H N 0.376 119.404 119.070 -0.069 0.000 2.319 9 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 9 H C 1.774 177.021 175.328 -0.134 0.000 1.092 9 H CA 2.383 58.387 56.048 -0.074 0.000 1.302 9 H CB -0.175 29.576 29.762 -0.018 0.000 1.373 9 H HN 0.055 nan 8.280 nan 0.000 0.497 10 T N 0.957 115.395 114.554 -0.194 0.000 2.652 10 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 10 T C 2.037 176.574 174.700 -0.271 0.000 1.039 10 T CA 1.909 63.847 62.100 -0.270 0.000 1.153 10 T CB -0.438 68.225 68.868 -0.342 0.000 0.863 10 T HN 0.557 nan 8.240 nan 0.000 0.428 11 I N 0.648 121.040 120.570 -0.297 0.000 2.439 11 I HA -0.047 4.122 4.170 -0.000 0.000 0.251 11 I C 2.162 178.067 176.117 -0.354 0.000 1.139 11 I CA 1.339 62.445 61.300 -0.322 0.000 1.438 11 I CB -0.694 37.096 38.000 -0.350 0.000 1.085 11 I HN 0.169 nan 8.210 nan 0.000 0.427 12 Q N 0.675 120.236 119.800 -0.397 0.000 2.079 12 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 12 Q C 2.263 178.139 176.000 -0.207 0.000 0.974 12 Q CA 1.790 57.431 55.803 -0.271 0.000 0.840 12 Q CB -0.281 28.348 28.738 -0.183 0.000 0.898 12 Q HN 0.727 nan 8.270 nan 0.000 0.430 13 E N 0.749 120.783 120.200 -0.277 0.000 2.072 13 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 13 E C 1.893 178.401 176.600 -0.154 0.000 0.985 13 E CA 0.733 56.982 56.400 -0.251 0.000 0.801 13 E CB 0.035 29.514 29.700 -0.368 0.000 0.750 13 E HN 0.316 nan 8.360 nan 0.000 0.452 14 I N 0.916 121.415 120.570 -0.119 0.000 2.163 14 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 14 I C 2.610 178.786 176.117 0.099 0.000 1.081 14 I CA 0.863 62.166 61.300 0.006 0.000 1.353 14 I CB -0.197 37.821 38.000 0.031 0.000 1.054 14 I HN 0.240 nan 8.210 nan 0.000 0.407 15 I N 0.911 121.507 120.570 0.043 0.000 2.208 15 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 15 I C 2.453 178.571 176.117 0.002 0.000 1.097 15 I CA 1.728 63.085 61.300 0.094 0.000 1.363 15 I CB -0.090 37.962 38.000 0.086 0.000 1.051 15 I HN 0.191 nan 8.210 nan 0.000 0.413 16 K N 0.364 120.721 120.400 -0.072 0.000 2.097 16 K HA -0.242 4.078 4.320 -0.000 0.000 0.205 16 K C 2.122 178.669 176.600 -0.088 0.000 1.050 16 K CA 1.343 57.566 56.287 -0.107 0.000 0.938 16 K CB -0.145 32.286 32.500 -0.115 0.000 0.718 16 K HN 0.282 nan 8.250 nan 0.000 0.442 17 K N 0.507 120.841 120.400 -0.110 0.000 1.985 17 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 17 K C 1.894 178.346 176.600 -0.247 0.000 1.047 17 K CA 1.649 57.812 56.287 -0.207 0.000 0.932 17 K CB -0.193 32.124 32.500 -0.306 0.000 0.716 17 K HN 0.067 nan 8.250 nan 0.000 0.439 18 Y N -0.650 119.622 120.300 -0.046 0.000 2.352 18 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 18 Y C 2.215 177.951 175.900 -0.273 0.000 1.136 18 Y CA 1.446 59.542 58.100 -0.007 0.000 1.227 18 Y CB -0.499 38.077 38.460 0.195 0.000 0.991 18 Y HN 0.250 nan 8.280 nan 0.000 0.545 19 Y N 1.193 121.124 120.300 -0.616 0.000 2.133 19 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 19 Y C 1.952 177.547 175.900 -0.508 0.000 1.134 19 Y CA 1.949 59.368 58.100 -1.134 0.000 1.133 19 Y CB -0.405 37.466 38.460 -0.982 0.000 0.987 19 Y HN 0.038 nan 8.280 nan 0.000 0.502 20 D N 0.157 120.453 120.400 -0.174 0.000 2.117 20 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 20 D C 2.097 178.310 176.300 -0.145 0.000 0.987 20 D CA 1.341 55.260 54.000 -0.135 0.000 0.829 20 D CB -0.624 40.138 40.800 -0.064 0.000 0.961 20 D HN 0.373 nan 8.370 nan 0.000 0.460 21 L N 0.114 121.263 121.223 -0.124 0.000 2.131 21 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 21 L C 2.095 178.958 176.870 -0.012 0.000 1.092 21 L CA 1.461 56.262 54.840 -0.065 0.000 0.759 21 L CB -0.453 41.567 42.059 -0.064 0.000 0.903 21 L HN -0.095 nan 8.230 nan 0.000 0.435 22 S N -0.292 115.403 115.700 -0.009 0.000 2.439 22 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 22 S C 0.532 175.117 174.600 -0.025 0.000 1.029 22 S CA 0.270 58.513 58.200 0.072 0.000 0.946 22 S CB -0.226 63.173 63.200 0.332 0.000 0.797 22 S HN 0.743 nan 8.310 nan 0.000 0.504 23 N N 1.281 119.877 118.700 -0.174 0.000 2.609 23 N HA 0.267 5.007 4.740 -0.000 0.000 0.268 23 N C -1.089 174.318 175.510 -0.172 0.000 1.106 23 N CA -0.398 52.547 53.050 -0.175 0.000 0.823 23 N CB 1.439 39.804 38.487 -0.202 0.000 1.263 23 N HN 0.224 nan 8.380 nan 0.000 0.533 39 P HA -0.012 nan 4.420 nan 0.000 0.225 39 P C 0.264 177.625 177.300 0.101 0.000 1.156 39 P CA 1.294 64.436 63.100 0.071 0.000 0.787 39 P CB 0.201 31.938 31.700 0.062 0.000 0.802 40 D N 0.262 120.734 120.400 0.120 0.000 2.289 40 D HA -0.033 4.607 4.640 -0.000 0.000 0.207 40 D C 1.093 177.531 176.300 0.231 0.000 0.966 40 D CA 0.790 54.914 54.000 0.206 0.000 0.868 40 D CB -0.368 40.531 40.800 0.165 0.000 0.943 40 D HN 0.345 nan 8.370 nan 0.000 0.514 41 T N -0.996 113.644 114.554 0.143 0.000 2.860 41 T HA 0.198 4.548 4.350 -0.000 0.000 0.299 41 T C 0.651 175.408 174.700 0.094 0.000 1.045 41 T CA -0.777 61.395 62.100 0.120 0.000 1.071 41 T CB 1.459 70.376 68.868 0.081 0.000 0.985 41 T HN -0.245 nan 8.240 nan 0.000 0.537 42 V N 2.574 122.531 119.914 0.072 0.000 2.425 42 V HA 0.489 4.609 4.120 -0.000 0.000 0.276 42 V C 1.099 177.224 176.094 0.051 0.000 1.017 42 V CA 0.477 62.800 62.300 0.038 0.000 1.062 42 V CB -0.380 31.455 31.823 0.020 0.000 0.997 42 V HN 1.180 nan 8.190 nan 0.000 0.476 43 G N 3.395 112.231 108.800 0.060 0.000 2.563 43 G HA2 0.592 4.552 3.960 -0.000 0.000 0.302 43 G HA3 0.592 4.552 3.960 -0.000 0.000 0.302 43 G C -1.425 173.548 174.900 0.122 0.000 1.301 43 G CA -0.716 44.433 45.100 0.082 0.000 0.965 43 G HN 0.537 nan 8.290 nan 0.000 0.480 44 D N 0.562 121.064 120.400 0.171 0.000 2.302 44 D HA 0.525 5.164 4.640 -0.000 0.000 0.248 44 D C 0.275 176.802 176.300 0.378 0.000 1.094 44 D CA 0.069 54.263 54.000 0.323 0.000 0.897 44 D CB 1.158 42.171 40.800 0.355 0.000 1.200 44 D HN 0.084 nan 8.370 nan 0.000 0.429 45 R N 1.401 122.161 120.500 0.433 0.000 2.673 45 R HA 0.506 4.846 4.340 -0.000 0.000 0.281 45 R C -1.135 175.296 176.300 0.218 0.000 0.991 45 R CA -1.043 55.219 56.100 0.269 0.000 0.896 45 R CB 1.737 32.121 30.300 0.140 0.000 1.201 45 R HN 0.288 nan 8.270 nan 0.000 0.457 46 L N 3.488 124.655 121.223 -0.093 0.000 2.307 46 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 46 L C -0.700 176.101 176.870 -0.115 0.000 1.023 46 L CA -0.354 54.331 54.840 -0.259 0.000 0.810 46 L CB 1.155 42.749 42.059 -0.775 0.000 1.231 46 L HN 0.564 nan 8.230 nan 0.000 0.423 47 I N 6.524 127.067 120.570 -0.044 0.000 2.521 47 I HA 0.348 4.518 4.170 -0.000 0.000 0.277 47 I C -0.984 175.115 176.117 -0.030 0.000 1.054 47 I CA -0.470 60.805 61.300 -0.041 0.000 1.117 47 I CB 1.222 39.196 38.000 -0.043 0.000 1.217 47 I HN 0.306 nan 8.210 nan 0.000 0.469 48 I N 4.431 124.980 120.570 -0.035 0.000 2.354 48 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 48 I C -0.363 175.692 176.117 -0.104 0.000 0.989 48 I CA -0.102 61.188 61.300 -0.015 0.000 1.188 48 I CB 1.583 39.634 38.000 0.085 0.000 1.342 48 I HN 0.505 nan 8.210 nan 0.000 0.457 49 D N 4.911 125.150 120.400 -0.268 0.000 2.420 49 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 49 D C 0.885 177.009 176.300 -0.295 0.000 1.185 49 D CA -0.114 53.751 54.000 -0.225 0.000 0.904 49 D CB 1.288 41.970 40.800 -0.196 0.000 1.102 49 D HN 0.340 nan 8.370 nan 0.000 0.534 50 E N 1.889 122.030 120.200 -0.098 0.000 2.106 50 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 50 E C 1.849 178.452 176.600 0.005 0.000 0.984 50 E CA 1.085 57.501 56.400 0.026 0.000 0.806 50 E CB -0.069 29.691 29.700 0.099 0.000 0.750 50 E HN 0.641 nan 8.360 nan 0.000 0.458 51 Q N -0.218 119.569 119.800 -0.022 0.000 2.084 51 Q HA -0.059 4.280 4.340 -0.000 0.000 0.202 51 Q C 2.302 178.286 176.000 -0.028 0.000 0.978 51 Q CA 1.371 57.165 55.803 -0.015 0.000 0.844 51 Q CB -0.151 28.575 28.738 -0.020 0.000 0.898 51 Q HN 0.279 nan 8.270 nan 0.000 0.426 52 R N 0.149 120.609 120.500 -0.066 0.000 2.334 52 R HA 0.026 4.366 4.340 -0.000 0.000 0.216 52 R C -0.440 175.807 176.300 -0.088 0.000 0.905 52 R CA 0.057 56.116 56.100 -0.069 0.000 1.064 52 R CB 0.555 30.810 30.300 -0.076 0.000 1.046 52 R HN 0.109 nan 8.270 nan 0.000 0.508 53 D N 2.000 122.317 120.400 -0.138 0.000 2.699 53 D HA -0.139 4.501 4.640 -0.000 0.000 0.239 53 D C -0.828 175.300 176.300 -0.287 0.000 1.136 53 D CA 1.174 55.097 54.000 -0.127 0.000 0.668 53 D CB -0.499 40.389 40.800 0.146 0.000 1.060 53 D HN 0.205 nan 8.370 nan 0.000 0.429 54 Q N 0.213 119.653 119.800 -0.600 0.000 2.330 54 Q HA 0.460 4.800 4.340 -0.000 0.000 0.269 54 Q C -0.585 175.053 176.000 -0.603 0.000 1.022 54 Q CA -0.402 55.220 55.803 -0.303 0.000 0.796 54 Q CB 1.464 30.146 28.738 -0.092 0.000 1.271 54 Q HN 0.222 nan 8.270 nan 0.000 0.450 55 Y N 2.046 122.465 120.300 0.199 0.000 2.327 55 Y HA 0.581 5.131 4.550 -0.000 0.000 0.325 55 Y C -0.426 175.616 175.900 0.238 0.000 0.999 55 Y CA -0.635 57.555 58.100 0.149 0.000 1.195 55 Y CB 1.745 40.266 38.460 0.101 0.000 1.132 55 Y HN 0.501 nan 8.280 nan 0.000 0.455 56 L N 3.490 124.858 121.223 0.242 0.000 2.422 56 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 56 L C -2.021 174.986 176.870 0.229 0.000 0.984 56 L CA -0.634 54.328 54.840 0.203 0.000 0.819 56 L CB 2.058 44.093 42.059 -0.040 0.000 1.330 56 L HN 0.719 nan 8.230 nan 0.000 0.410 57 W N 7.102 128.424 121.300 0.036 0.000 2.619 57 W HA 0.646 5.306 4.660 -0.000 0.000 0.327 57 W C -2.108 174.418 176.519 0.011 0.000 1.027 57 W CA -1.373 56.010 57.345 0.062 0.000 1.233 57 W CB 1.393 30.945 29.460 0.152 0.000 1.370 57 W HN 0.408 nan 8.180 nan 0.000 0.453 58 L N 4.736 126.104 121.223 0.243 0.000 2.303 58 L HA 0.901 5.240 4.340 -0.000 0.000 0.256 58 L C -0.562 176.365 176.870 0.096 0.000 1.034 58 L CA -1.536 53.295 54.840 -0.014 0.000 0.832 58 L CB 1.062 43.093 42.059 -0.046 0.000 1.403 58 L HN 0.529 nan 8.230 nan 0.000 0.419 59 C N -0.707 118.595 119.300 0.003 0.000 2.507 59 C HA 0.935 5.395 4.460 -0.000 0.000 0.319 59 C C -0.074 174.926 174.990 0.016 0.000 1.208 59 C CA -1.020 58.035 59.018 0.061 0.000 1.619 59 C CB 0.376 28.153 27.740 0.062 0.000 2.230 59 C HN 1.213 nan 8.230 nan 0.000 0.492 60 C N 3.189 122.494 119.300 0.007 0.000 2.891 60 C HA 0.999 5.459 4.460 -0.000 0.000 0.342 60 C C 0.298 175.246 174.990 -0.071 0.000 1.126 60 C CA 1.376 60.360 59.018 -0.058 0.000 1.322 60 C CB 0.934 28.643 27.740 -0.051 0.000 1.763 60 C HN 2.113 nan 8.230 nan 0.000 0.491 61 G N 3.090 111.776 108.800 -0.189 0.000 2.368 61 G HA2 0.328 4.288 3.960 -0.000 0.000 0.269 61 G HA3 0.328 4.288 3.960 -0.000 0.000 0.269 61 G C -2.290 172.345 174.900 -0.442 0.000 1.291 61 G CA -0.493 44.492 45.100 -0.192 0.000 0.903 61 G HN 0.764 nan 8.290 nan 0.000 0.483 62 W N 0.446 121.754 121.300 0.013 0.000 2.656 62 W HA 0.599 5.259 4.660 0.000 0.000 0.327 62 W C -0.977 175.544 176.519 0.005 0.000 1.041 62 W CA -0.377 56.972 57.345 0.007 0.000 1.229 62 W CB 2.209 31.672 29.460 0.006 0.000 1.397 62 W HN 0.463 nan 8.180 nan 0.000 0.479 63 D N 2.269 122.800 120.400 0.218 0.000 2.540 63 D HA 0.402 5.042 4.640 -0.000 0.000 0.251 63 D C 0.949 177.338 176.300 0.148 0.000 1.159 63 D CA 0.924 55.002 54.000 0.130 0.000 0.974 63 D CB -0.038 40.797 40.800 0.058 0.000 0.996 63 D HN 0.592 nan 8.370 nan 0.000 0.512 64 G N 3.963 112.853 108.800 0.150 0.000 2.557 64 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.292 64 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.292 64 G C 0.976 175.954 174.900 0.131 0.000 1.162 64 G CA 0.350 45.510 45.100 0.099 0.000 0.964 64 G HN 0.473 nan 8.290 nan 0.000 0.541 65 K N 1.093 121.563 120.400 0.117 0.000 2.426 65 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 65 K C 1.125 177.915 176.600 0.316 0.000 1.028 65 K CA 0.320 56.691 56.287 0.141 0.000 1.047 65 K CB 0.254 32.794 32.500 0.067 0.000 0.821 65 K HN 0.359 nan 8.250 nan 0.000 0.513 66 K N 2.141 122.707 120.400 0.276 0.000 2.276 66 K HA 0.081 4.401 4.320 -0.000 0.000 0.285 66 K C -0.384 176.305 176.600 0.148 0.000 1.062 66 K CA -0.487 55.914 56.287 0.190 0.000 0.918 66 K CB 0.644 33.193 32.500 0.082 0.000 1.055 66 K HN -0.235 nan 8.250 nan 0.000 0.477 67 R N 3.573 124.035 120.500 -0.065 0.000 2.316 67 R HA 0.144 4.484 4.340 -0.000 0.000 0.314 67 R C -1.357 174.726 176.300 -0.362 0.000 1.069 67 R CA -0.222 55.513 56.100 -0.609 0.000 0.959 67 R CB 0.527 30.445 30.300 -0.637 0.000 0.987 67 R HN 0.298 nan 8.270 nan 0.000 0.446 68 V N 5.780 125.463 119.914 -0.385 0.000 2.398 68 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 68 V C -0.193 175.777 176.094 -0.207 0.000 1.026 68 V CA -0.503 61.668 62.300 -0.214 0.000 0.868 68 V CB 1.349 33.088 31.823 -0.139 0.000 0.982 68 V HN 0.761 nan 8.190 nan 0.000 0.443 69 Q N 3.581 123.310 119.800 -0.118 0.000 3.345 69 Q HA 0.336 4.675 4.340 -0.000 0.000 0.204 69 Q C -1.633 174.365 176.000 -0.004 0.000 0.847 69 Q CA -0.467 55.285 55.803 -0.086 0.000 0.780 69 Q CB 0.984 29.647 28.738 -0.125 0.000 1.426 69 Q HN 0.988 nan 8.270 nan 0.000 0.460 70 H N 3.307 122.308 119.070 -0.116 0.000 2.609 70 H HA 0.463 5.019 4.556 -0.000 0.000 0.344 70 H C -1.092 174.155 175.328 -0.136 0.000 1.040 70 H CA -0.386 55.590 56.048 -0.120 0.000 1.216 70 H CB 0.969 30.656 29.762 -0.125 0.000 1.529 70 H HN 0.532 nan 8.280 nan 0.000 0.519 71 I N 7.269 127.539 120.570 -0.500 0.000 2.471 71 I HA 0.024 4.194 4.170 -0.000 0.000 0.286 71 I C 0.788 176.439 176.117 -0.777 0.000 1.079 71 I CA 0.254 61.272 61.300 -0.469 0.000 1.398 71 I CB 0.787 38.632 38.000 -0.258 0.000 1.403 71 I HN 0.718 nan 8.210 nan 0.000 0.530 72 I N 5.828 125.993 120.570 -0.675 0.000 2.729 72 I HA 0.084 4.254 4.170 -0.000 0.000 0.256 72 I C -0.023 175.790 176.117 -0.507 0.000 1.115 72 I CA 0.691 61.523 61.300 -0.781 0.000 1.446 72 I CB 0.369 37.569 38.000 -1.333 0.000 1.176 72 I HN 0.356 nan 8.210 nan 0.000 0.446 73 L N 0.033 121.096 121.223 -0.267 0.000 2.470 73 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 73 L C -1.829 175.158 176.870 0.194 0.000 0.964 73 L CA -0.623 54.221 54.840 0.006 0.000 0.839 73 L CB 1.739 43.924 42.059 0.210 0.000 1.276 73 L HN 0.000 nan 8.230 nan 0.000 0.403 74 Y N 5.698 126.009 120.300 0.017 0.000 2.354 74 Y HA 0.756 5.305 4.550 -0.000 0.000 0.330 74 Y C -2.035 173.926 175.900 0.102 0.000 1.011 74 Y CA -1.516 56.621 58.100 0.062 0.000 1.099 74 Y CB 1.363 39.835 38.460 0.019 0.000 1.179 74 Y HN 0.527 nan 8.280 nan 0.000 0.442 75 L N 6.433 127.741 121.223 0.141 0.000 2.401 75 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 75 L C -1.132 175.799 176.870 0.101 0.000 0.991 75 L CA -0.982 53.879 54.840 0.034 0.000 0.818 75 L CB 2.583 44.714 42.059 0.121 0.000 1.321 75 L HN 0.713 nan 8.230 nan 0.000 0.413 76 Q N 2.082 121.905 119.800 0.039 0.000 2.416 76 Q HA 0.727 5.067 4.340 -0.000 0.000 0.281 76 Q C -1.521 174.604 176.000 0.209 0.000 1.067 76 Q CA -0.845 55.031 55.803 0.123 0.000 0.809 76 Q CB 2.821 31.520 28.738 -0.066 0.000 1.418 76 Q HN 0.544 nan 8.270 nan 0.000 0.411 77 I N 1.778 122.491 120.570 0.238 0.000 2.330 77 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 77 I C -0.720 175.495 176.117 0.164 0.000 1.001 77 I CA -0.481 60.970 61.300 0.251 0.000 1.193 77 I CB 1.627 39.792 38.000 0.274 0.000 1.345 77 I HN 0.651 nan 8.210 nan 0.000 0.461 78 Q N 6.547 126.468 119.800 0.202 0.000 2.263 78 Q HA 0.303 4.643 4.340 -0.000 0.000 0.266 78 Q C -0.754 175.362 176.000 0.193 0.000 1.002 78 Q CA -0.571 55.282 55.803 0.084 0.000 0.790 78 Q CB 1.249 29.866 28.738 -0.201 0.000 1.272 78 Q HN 0.648 nan 8.270 nan 0.000 0.435 79 N N 2.734 121.505 118.700 0.119 0.000 2.740 79 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 79 N C 0.374 175.966 175.510 0.137 0.000 1.062 79 N CA 1.487 54.609 53.050 0.119 0.000 0.704 79 N CB -1.395 37.171 38.487 0.131 0.000 0.968 79 N HN 1.123 nan 8.380 nan 0.000 0.547 80 G N -1.198 107.681 108.800 0.132 0.000 2.153 80 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 80 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 80 G C -0.061 174.977 174.900 0.231 0.000 0.994 80 G CA 1.075 46.249 45.100 0.124 0.000 0.698 80 G HN 0.583 nan 8.290 nan 0.000 0.521 81 K N -0.659 119.908 120.400 0.278 0.000 2.375 81 K HA 0.646 4.965 4.320 -0.000 0.000 0.249 81 K C -0.148 176.621 176.600 0.281 0.000 0.942 81 K CA -1.092 55.350 56.287 0.258 0.000 0.806 81 K CB 2.099 34.682 32.500 0.138 0.000 1.227 81 K HN 0.115 nan 8.250 nan 0.000 0.430 82 I N 1.879 122.515 120.570 0.109 0.000 2.352 82 I HA 0.158 4.327 4.170 -0.000 0.000 0.290 82 I C -0.826 175.285 176.117 -0.010 0.000 1.036 82 I CA -0.372 60.965 61.300 0.063 0.000 1.336 82 I CB 0.393 38.323 38.000 -0.116 0.000 1.407 82 I HN 0.335 nan 8.210 nan 0.000 0.497 83 W N 7.424 128.673 121.300 -0.086 0.000 2.314 83 W HA 0.476 5.136 4.660 -0.000 0.000 0.310 83 W C -0.249 176.176 176.519 -0.157 0.000 1.075 83 W CA -0.380 56.891 57.345 -0.123 0.000 1.253 83 W CB 0.837 30.220 29.460 -0.128 0.000 1.238 83 W HN 0.253 nan 8.180 nan 0.000 0.440 84 I N 4.905 125.474 120.570 -0.001 0.000 2.269 84 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 84 I C 1.035 177.232 176.117 0.134 0.000 1.106 84 I CA -0.232 61.080 61.300 0.021 0.000 1.248 84 I CB 0.810 38.809 38.000 -0.002 0.000 1.444 84 I HN 0.446 nan 8.210 nan 0.000 0.497 85 E N 3.538 123.760 120.200 0.036 0.000 2.230 85 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 85 E C 0.275 176.979 176.600 0.173 0.000 0.987 85 E CA 0.695 57.141 56.400 0.077 0.000 0.841 85 E CB 0.328 29.888 29.700 -0.234 0.000 0.783 85 E HN 0.548 nan 8.360 nan 0.000 0.481 86 E N 0.657 120.907 120.200 0.082 0.000 2.335 86 E HA 0.302 4.652 4.350 -0.000 0.000 0.280 86 E C -2.105 174.376 176.600 -0.197 0.000 0.918 86 E CA -0.507 55.846 56.400 -0.080 0.000 0.765 86 E CB 1.613 31.307 29.700 -0.009 0.000 1.218 86 E HN -0.154 nan 8.360 nan 0.000 0.425 87 D N 1.339 121.471 120.400 -0.446 0.000 2.896 87 D HA 0.366 5.006 4.640 -0.000 0.000 0.241 87 D C -0.404 175.661 176.300 -0.392 0.000 1.188 87 D CA -0.300 53.458 54.000 -0.403 0.000 0.879 87 D CB 1.677 42.187 40.800 -0.482 0.000 1.553 87 D HN 0.268 nan 8.370 nan 0.000 0.515 88 S N 0.628 116.144 115.700 -0.307 0.000 2.559 88 S HA 0.041 4.511 4.470 -0.000 0.000 0.226 88 S C 1.272 175.750 174.600 -0.205 0.000 1.000 88 S CA 0.394 58.437 58.200 -0.262 0.000 0.948 88 S CB -0.083 62.926 63.200 -0.318 0.000 0.870 88 S HN 0.485 nan 8.310 nan 0.000 0.497 89 T N -0.806 113.603 114.554 -0.243 0.000 3.069 89 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 89 T C 0.220 174.839 174.700 -0.134 0.000 1.053 89 T CA -0.003 61.958 62.100 -0.231 0.000 0.964 89 T CB -1.047 67.529 68.868 -0.487 0.000 1.005 89 T HN 0.441 nan 8.240 nan 0.000 0.532 90 N N 1.576 120.205 118.700 -0.117 0.000 2.740 90 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 90 N C 0.059 175.566 175.510 -0.006 0.000 1.062 90 N CA 0.510 53.533 53.050 -0.045 0.000 0.704 90 N CB -1.877 36.602 38.487 -0.013 0.000 0.968 90 N HN 0.532 nan 8.380 nan 0.000 0.547 91 L N -4.580 116.624 121.223 -0.032 0.000 4.696 91 L HA -0.363 3.977 4.340 -0.000 0.000 0.425 91 L C 1.880 178.740 176.870 -0.017 0.000 1.115 91 L CA 0.716 55.554 54.840 -0.004 0.000 0.996 91 L CB -1.942 40.176 42.059 0.098 0.000 2.077 91 L HN 0.553 nan 8.230 nan 0.000 0.792 92 A N 0.793 123.583 122.820 -0.050 0.000 1.972 92 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 92 A C 1.938 179.535 177.584 0.021 0.000 1.169 92 A CA 1.831 53.872 52.037 0.008 0.000 0.635 92 A CB -0.450 18.576 19.000 0.044 0.000 0.810 92 A HN 0.756 nan 8.150 nan 0.000 0.446 93 I N -2.804 117.695 120.570 -0.117 0.000 2.493 93 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 93 I C 1.842 177.934 176.117 -0.041 0.000 1.160 93 I CA 1.241 62.511 61.300 -0.050 0.000 1.445 93 I CB -0.551 37.361 38.000 -0.146 0.000 1.086 93 I HN 0.031 nan 8.210 nan 0.000 0.433 94 V N 2.192 122.059 119.914 -0.079 0.000 2.343 94 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 94 V C 2.316 178.404 176.094 -0.010 0.000 1.051 94 V CA 2.252 64.486 62.300 -0.111 0.000 1.036 94 V CB -0.865 30.847 31.823 -0.186 0.000 0.654 94 V HN 0.467 nan 8.190 nan 0.000 0.451 95 D N -0.189 120.235 120.400 0.041 0.000 2.123 95 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 95 D C 1.242 177.572 176.300 0.049 0.000 0.992 95 D CA 0.839 54.876 54.000 0.062 0.000 0.833 95 D CB -0.066 40.778 40.800 0.074 0.000 0.954 95 D HN 0.599 nan 8.370 nan 0.000 0.455 99 V N 1.301 121.240 119.914 0.042 0.000 2.626 99 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 99 V C 2.249 178.381 176.094 0.063 0.000 1.067 99 V CA 2.070 64.398 62.300 0.047 0.000 1.081 99 V CB -0.374 31.473 31.823 0.040 0.000 0.686 99 V HN 0.456 nan 8.190 nan 0.000 0.468 100 A N -0.380 122.481 122.820 0.070 0.000 2.302 100 A HA 0.439 4.759 4.320 -0.000 0.000 0.219 100 A C 1.830 179.556 177.584 0.235 0.000 1.243 100 A CA 0.749 52.869 52.037 0.139 0.000 0.856 100 A CB -0.704 18.339 19.000 0.071 0.000 0.893 100 A HN 1.142 nan 8.150 nan 0.000 0.491 101 G N -0.461 108.424 108.800 0.142 0.000 2.160 101 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 101 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 101 G C 0.020 175.020 174.900 0.167 0.000 1.008 101 G CA 0.353 45.534 45.100 0.136 0.000 0.724 101 G HN 0.531 nan 8.290 nan 0.000 0.514 102 I N 2.445 123.071 120.570 0.093 0.000 2.325 102 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 102 I C -1.342 174.783 176.117 0.013 0.000 1.019 102 I CA -2.164 59.123 61.300 -0.022 0.000 1.302 102 I CB 1.209 39.029 38.000 -0.299 0.000 1.401 102 I HN -0.033 nan 8.210 nan 0.000 0.485 103 P HA 0.086 nan 4.420 nan 0.000 0.274 103 P C 0.327 177.665 177.300 0.063 0.000 1.231 103 P CA -0.301 62.840 63.100 0.069 0.000 0.790 103 P CB 1.048 32.800 31.700 0.086 0.000 0.951 104 Q N 0.386 120.246 119.800 0.100 0.000 2.234 104 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 104 Q C 2.163 178.247 176.000 0.140 0.000 0.980 104 Q CA 2.342 58.263 55.803 0.195 0.000 0.869 104 Q CB -1.924 26.922 28.738 0.179 0.000 0.912 104 Q HN 0.848 nan 8.270 nan 0.000 0.436 105 T N -1.524 113.074 114.554 0.072 0.000 3.007 105 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 105 T C 0.874 175.594 174.700 0.032 0.000 1.107 105 T CA 1.328 63.455 62.100 0.044 0.000 1.118 105 T CB -0.104 68.786 68.868 0.038 0.000 0.889 105 T HN 0.291 nan 8.240 nan 0.000 0.506 106 D N 0.647 121.072 120.400 0.042 0.000 2.368 106 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 106 D C 0.022 176.279 176.300 -0.073 0.000 1.112 106 D CA -0.037 53.990 54.000 0.046 0.000 0.834 106 D CB 0.336 41.251 40.800 0.192 0.000 0.953 106 D HN 0.508 nan 8.370 nan 0.000 0.505 107 I N 1.512 122.010 120.570 -0.121 0.000 2.389 107 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 107 I C -0.265 175.668 176.117 -0.308 0.000 0.999 107 I CA -0.586 60.565 61.300 -0.248 0.000 1.129 107 I CB 2.030 39.836 38.000 -0.323 0.000 1.288 107 I HN -0.370 nan 8.210 nan 0.000 0.444 108 I N 6.802 127.081 120.570 -0.485 0.000 2.436 108 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 108 I C -0.340 175.447 176.117 -0.550 0.000 1.010 108 I CA -0.675 60.239 61.300 -0.644 0.000 1.098 108 I CB 2.051 39.243 38.000 -1.347 0.000 1.266 108 I HN 0.354 nan 8.210 nan 0.000 0.434 109 L N 6.206 127.143 121.223 -0.476 0.000 2.375 109 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 109 L C 1.582 178.160 176.870 -0.487 0.000 1.162 109 L CA -0.155 54.319 54.840 -0.611 0.000 0.991 109 L CB 0.483 41.989 42.059 -0.922 0.000 1.315 109 L HN 0.879 nan 8.230 nan 0.000 0.431 110 G N 2.389 111.065 108.800 -0.206 0.000 2.450 110 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 110 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 110 G C 1.231 176.179 174.900 0.080 0.000 1.130 110 G CA 0.603 45.768 45.100 0.108 0.000 0.760 110 G HN 0.728 nan 8.290 nan 0.000 0.557 111 F N 0.207 120.152 119.950 -0.008 0.000 2.451 111 F HA 0.246 4.773 4.527 -0.000 0.000 0.299 111 F C 0.886 176.742 175.800 0.093 0.000 1.101 111 F CA -0.553 57.453 58.000 0.010 0.000 1.436 111 F CB -0.522 38.452 39.000 -0.043 0.000 1.074 111 F HN -0.017 nan 8.300 nan 0.000 0.553 112 H N 1.164 119.982 119.070 -0.419 0.000 2.525 112 H HA 0.149 4.704 4.556 -0.000 0.000 0.339 112 H C 0.070 175.378 175.328 -0.033 0.000 1.109 112 H CA -0.945 54.978 56.048 -0.208 0.000 1.352 112 H CB 0.131 29.720 29.762 -0.289 0.000 1.461 112 H HN 0.195 nan 8.280 nan 0.000 0.533 113 H N 4.352 123.475 119.070 0.088 0.000 2.972 113 H HA -0.044 4.512 4.556 -0.000 0.000 0.343 113 H C -1.545 173.806 175.328 0.038 0.000 1.054 113 H CA -1.141 54.942 56.048 0.059 0.000 1.412 113 H CB 0.966 30.750 29.762 0.037 0.000 1.385 113 H HN 0.364 nan 8.280 nan 0.000 0.600 114 P HA -0.228 nan 4.420 nan 0.000 0.218 114 P C 1.569 178.865 177.300 -0.007 0.000 1.154 114 P CA 2.568 65.573 63.100 -0.159 0.000 0.872 114 P CB 0.003 31.570 31.700 -0.220 0.000 0.790 115 S N -1.222 114.571 115.700 0.155 0.000 2.507 115 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 115 S C 1.853 176.515 174.600 0.102 0.000 0.988 115 S CA 0.981 59.290 58.200 0.180 0.000 0.944 115 S CB -0.759 62.590 63.200 0.248 0.000 0.762 115 S HN 0.178 nan 8.310 nan 0.000 0.526 116 K N 0.857 121.314 120.400 0.095 0.000 2.323 116 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 116 K C 2.224 178.794 176.600 -0.050 0.000 1.043 116 K CA -0.108 56.170 56.287 -0.015 0.000 0.997 116 K CB 0.008 32.467 32.500 -0.067 0.000 0.807 116 K HN 0.294 nan 8.250 nan 0.000 0.497 117 R N -0.217 120.276 120.500 -0.011 0.000 2.127 117 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 117 R C 2.181 178.469 176.300 -0.021 0.000 1.134 117 R CA 1.396 57.493 56.100 -0.005 0.000 0.975 117 R CB -0.347 29.932 30.300 -0.035 0.000 0.865 117 R HN 0.254 nan 8.270 nan 0.000 0.447 118 G N 0.766 109.547 108.800 -0.031 0.000 2.509 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 118 G C 1.343 176.208 174.900 -0.058 0.000 1.124 118 G CA -0.043 45.032 45.100 -0.042 0.000 0.776 118 G HN 0.172 nan 8.290 nan 0.000 0.547 119 L N -0.002 121.183 121.223 -0.063 0.000 2.056 119 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 119 L C 1.927 178.740 176.870 -0.095 0.000 1.078 119 L CA 1.045 55.840 54.840 -0.076 0.000 0.749 119 L CB -0.267 41.739 42.059 -0.089 0.000 0.901 119 L HN 0.263 nan 8.230 nan 0.000 0.433 120 T N -1.040 113.457 114.554 -0.096 0.000 2.788 120 T HA 0.171 4.521 4.350 -0.000 0.000 0.280 120 T C 1.001 175.527 174.700 -0.289 0.000 0.984 120 T CA 0.435 62.437 62.100 -0.164 0.000 0.972 120 T CB 1.514 70.363 68.868 -0.031 0.000 1.039 120 T HN 0.366 nan 8.240 nan 0.000 0.530 121 E N 0.919 120.770 120.200 -0.581 0.000 2.494 121 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 121 E C 0.022 176.280 176.600 -0.570 0.000 1.074 121 E CA 0.354 56.413 56.400 -0.568 0.000 0.867 121 E CB -0.516 28.846 29.700 -0.564 0.000 0.924 121 E HN 0.527 nan 8.360 nan 0.000 0.502 122 F N -0.436 119.477 119.950 -0.062 0.000 2.403 122 F HA 0.699 5.226 4.527 -0.000 0.000 0.326 122 F C 1.130 176.862 175.800 -0.113 0.000 1.099 122 F CA -1.853 56.090 58.000 -0.095 0.000 1.036 122 F CB 0.948 39.873 39.000 -0.126 0.000 1.336 122 F HN 0.071 nan 8.300 nan 0.000 0.497 123 A N 0.580 123.443 122.820 0.072 0.000 2.386 123 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 123 A C 0.919 178.429 177.584 -0.122 0.000 1.082 123 A CA -0.218 51.788 52.037 -0.052 0.000 0.789 123 A CB -0.151 18.791 19.000 -0.097 0.000 1.025 123 A HN 0.774 nan 8.150 nan 0.000 0.490 124 I N 0.275 120.781 120.570 -0.106 0.000 2.494 124 I HA 0.221 4.390 4.170 -0.000 0.000 0.250 124 I C 1.222 177.249 176.117 -0.151 0.000 1.112 124 I CA 1.369 62.604 61.300 -0.109 0.000 1.438 124 I CB -0.109 37.862 38.000 -0.049 0.000 1.111 124 I HN 0.716 nan 8.210 nan 0.000 0.431 125 A N 0.000 122.758 122.820 -0.104 0.000 2.254 125 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 125 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 125 A CB 0.000 19.052 19.000 0.087 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486