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 2nzh_1_B DATA FIRST_RESID 3 DATA SEQUENCE VIDDFEKLDI RTGTIVKAEE FPEARVPAIK LVIDFGTEIG IKQSSAQITK DATA SEQUENCE RYKPEGLINK QVIAVVNFPP RRIAGFKSEV LVLGGIPGQG DVVLLQPDQP DATA SEQUENCE VPNGTKIG 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.145 176.094 0.084 0.000 1.182 3 V CA 0.000 62.332 62.300 0.053 0.000 1.235 3 V CB 0.000 31.848 31.823 0.042 0.000 1.184 4 I N 0.592 121.203 120.570 0.068 0.000 2.145 4 I HA -0.240 3.930 4.170 0.000 0.000 0.244 4 I C 1.886 178.089 176.117 0.143 0.000 1.075 4 I CA 2.476 63.836 61.300 0.099 0.000 1.332 4 I CB -0.719 37.319 38.000 0.062 0.000 1.033 4 I HN 0.237 nan 8.210 nan 0.000 0.410 5 D N 0.760 121.215 120.400 0.093 0.000 2.224 5 D HA -0.130 4.510 4.640 0.000 0.000 0.205 5 D C 1.782 178.126 176.300 0.073 0.000 0.965 5 D CA 1.185 55.230 54.000 0.074 0.000 0.852 5 D CB -0.341 40.486 40.800 0.045 0.000 0.947 5 D HN 0.473 nan 8.370 nan 0.000 0.494 6 D N 0.351 120.804 120.400 0.087 0.000 2.097 6 D HA -0.163 4.477 4.640 0.000 0.000 0.195 6 D C 1.884 178.245 176.300 0.101 0.000 0.989 6 D CA 0.561 54.612 54.000 0.084 0.000 0.827 6 D CB -0.523 40.333 40.800 0.093 0.000 0.966 6 D HN 0.199 nan 8.370 nan 0.000 0.456 7 F N 2.268 122.231 119.950 0.020 0.000 2.075 7 F HA -0.159 4.368 4.527 0.001 0.000 0.297 7 F C 2.239 178.050 175.800 0.017 0.000 1.113 7 F CA 1.415 59.426 58.000 0.019 0.000 1.218 7 F CB -0.044 38.965 39.000 0.014 0.000 0.984 7 F HN -0.141 nan 8.300 nan 0.000 0.472 8 E N 0.269 120.515 120.200 0.077 0.000 2.204 8 E HA -0.215 4.135 4.350 0.000 0.000 0.195 8 E C 2.029 178.580 176.600 -0.082 0.000 0.990 8 E CA 0.968 57.361 56.400 -0.012 0.000 0.821 8 E CB -0.401 29.346 29.700 0.079 0.000 0.750 8 E HN 0.540 nan 8.360 nan 0.000 0.477 9 K N 0.613 120.977 120.400 -0.061 0.000 2.209 9 K HA -0.023 4.297 4.320 0.000 0.000 0.204 9 K C 0.971 177.518 176.600 -0.090 0.000 1.048 9 K CA 0.394 56.648 56.287 -0.055 0.000 0.940 9 K CB -0.099 32.388 32.500 -0.021 0.000 0.729 9 K HN 0.104 nan 8.250 nan 0.000 0.451 10 L N 1.413 122.533 121.223 -0.172 0.000 2.397 10 L HA 0.085 4.425 4.340 0.000 0.000 0.271 10 L C 0.103 176.844 176.870 -0.216 0.000 1.148 10 L CA -0.410 54.317 54.840 -0.187 0.000 0.825 10 L CB 0.356 42.249 42.059 -0.276 0.000 1.117 10 L HN -0.087 nan 8.230 nan 0.000 0.456 11 D N 3.604 123.912 120.400 -0.153 0.000 2.477 11 D HA 0.395 5.035 4.640 0.000 0.000 0.239 11 D C -0.630 175.572 176.300 -0.163 0.000 1.102 11 D CA -0.250 53.661 54.000 -0.147 0.000 0.901 11 D CB 0.441 41.173 40.800 -0.113 0.000 1.026 11 D HN 0.244 nan 8.370 nan 0.000 0.515 12 I N 3.921 124.393 120.570 -0.162 0.000 2.321 12 I HA 0.447 4.617 4.170 0.000 0.000 0.291 12 I C 0.455 176.543 176.117 -0.048 0.000 0.998 12 I CA -0.730 60.498 61.300 -0.119 0.000 1.227 12 I CB 0.956 38.890 38.000 -0.110 0.000 1.368 12 I HN -0.039 nan 8.210 nan 0.000 0.466 13 R N 3.045 123.540 120.500 -0.008 0.000 2.771 13 R HA 0.461 4.801 4.340 0.000 0.000 0.274 13 R C -0.581 175.845 176.300 0.211 0.000 0.987 13 R CA -0.807 55.342 56.100 0.082 0.000 0.908 13 R CB 2.215 32.550 30.300 0.059 0.000 1.213 13 R HN 0.723 nan 8.270 nan 0.000 0.468 14 T N -1.342 113.319 114.554 0.178 0.000 2.897 14 T HA 0.672 5.022 4.350 0.000 0.000 0.294 14 T C 0.469 175.235 174.700 0.110 0.000 1.004 14 T CA -0.459 61.720 62.100 0.131 0.000 1.106 14 T CB 1.550 70.448 68.868 0.050 0.000 0.949 14 T HN 0.637 nan 8.240 nan 0.000 0.520 15 G N 0.927 109.613 108.800 -0.189 0.000 2.696 15 G HA2 0.573 4.534 3.960 0.000 0.000 0.295 15 G HA3 0.573 4.534 3.960 0.000 0.000 0.295 15 G C -1.057 173.576 174.900 -0.446 0.000 1.398 15 G CA -0.870 43.801 45.100 -0.715 0.000 0.920 15 G HN 0.800 nan 8.290 nan 0.000 0.492 16 T N 1.769 116.092 114.554 -0.386 0.000 2.771 16 T HA 0.406 4.756 4.350 0.000 0.000 0.281 16 T C 0.656 175.218 174.700 -0.231 0.000 0.982 16 T CA -0.160 61.799 62.100 -0.234 0.000 0.978 16 T CB 0.990 69.769 68.868 -0.148 0.000 0.930 16 T HN 0.376 nan 8.240 nan 0.000 0.447 17 I N 3.678 124.141 120.570 -0.178 0.000 2.668 17 I HA 0.000 4.170 4.170 0.000 0.000 0.285 17 I C 1.429 177.490 176.117 -0.094 0.000 1.168 17 I CA 0.174 61.396 61.300 -0.131 0.000 1.424 17 I CB 0.691 38.627 38.000 -0.106 0.000 1.377 17 I HN 0.533 nan 8.210 nan 0.000 0.560 18 V N 2.186 122.055 119.914 -0.075 0.000 3.604 18 V HA 0.352 4.472 4.120 0.000 0.000 0.277 18 V C 0.266 176.339 176.094 -0.036 0.000 1.399 18 V CA 0.036 62.305 62.300 -0.052 0.000 1.034 18 V CB -0.142 31.652 31.823 -0.049 0.000 0.824 18 V HN 0.772 nan 8.190 nan 0.000 0.439 19 K N 0.560 120.940 120.400 -0.033 0.000 2.543 19 K HA 0.795 5.115 4.320 0.000 0.000 0.255 19 K C -1.480 175.100 176.600 -0.032 0.000 0.934 19 K CA 0.187 56.458 56.287 -0.027 0.000 0.810 19 K CB 2.353 34.843 32.500 -0.017 0.000 1.315 19 K HN 0.411 nan 8.250 nan 0.000 0.433 20 A N 2.943 125.740 122.820 -0.038 0.000 2.486 20 A HA 0.671 4.991 4.320 0.000 0.000 0.300 20 A C -1.618 175.932 177.584 -0.057 0.000 1.048 20 A CA -0.539 51.469 52.037 -0.048 0.000 0.696 20 A CB 1.808 20.785 19.000 -0.038 0.000 1.278 20 A HN 0.737 nan 8.150 nan 0.000 0.405 21 E N 1.133 121.282 120.200 -0.086 0.000 2.304 21 E HA 0.309 4.659 4.350 0.000 0.000 0.277 21 E C -0.961 175.585 176.600 -0.091 0.000 0.898 21 E CA -0.608 55.735 56.400 -0.096 0.000 0.764 21 E CB 1.346 30.955 29.700 -0.151 0.000 1.216 21 E HN 0.696 nan 8.360 nan 0.000 0.419 22 E N 2.102 122.279 120.200 -0.038 0.000 2.413 22 E HA -0.011 4.339 4.350 0.000 0.000 0.263 22 E C -0.469 176.149 176.600 0.030 0.000 1.015 22 E CA 0.333 56.739 56.400 0.010 0.000 0.916 22 E CB 0.453 30.167 29.700 0.024 0.000 0.947 22 E HN 0.311 nan 8.360 nan 0.000 0.440 23 F N 4.605 124.498 119.950 -0.096 0.000 2.344 23 F HA 0.296 4.823 4.527 0.000 0.000 0.344 23 F C -1.851 173.911 175.800 -0.064 0.000 1.140 23 F CA -3.031 54.901 58.000 -0.114 0.000 1.256 23 F CB 0.527 39.438 39.000 -0.149 0.000 1.573 23 F HN 0.214 nan 8.300 nan 0.000 0.547 24 P HA -0.018 nan 4.420 nan 0.000 0.229 24 P C 1.416 178.772 177.300 0.094 0.000 1.160 24 P CA 1.333 64.499 63.100 0.110 0.000 0.777 24 P CB 0.131 31.875 31.700 0.073 0.000 0.814 25 E N 0.265 120.585 120.200 0.200 0.000 2.274 25 E HA 0.153 4.503 4.350 0.000 0.000 0.194 25 E C 1.260 177.815 176.600 -0.074 0.000 0.996 25 E CA 0.741 57.219 56.400 0.130 0.000 0.840 25 E CB -1.014 28.848 29.700 0.271 0.000 0.772 25 E HN 0.401 nan 8.360 nan 0.000 0.491 26 A N -0.456 122.137 122.820 -0.378 0.000 2.371 26 A HA 0.584 4.905 4.320 0.000 0.000 0.257 26 A C 1.875 179.290 177.584 -0.282 0.000 1.089 26 A CA 0.513 52.171 52.037 -0.632 0.000 0.794 26 A CB 0.525 18.773 19.000 -1.254 0.000 1.029 26 A HN 0.640 nan 8.150 nan 0.000 0.488 27 R N 1.338 121.709 120.500 -0.216 0.000 2.075 27 R HA 0.237 4.577 4.340 0.000 0.000 0.226 27 R C 0.700 176.938 176.300 -0.103 0.000 1.114 27 R CA 1.761 57.789 56.100 -0.120 0.000 0.972 27 R CB -1.069 29.179 30.300 -0.086 0.000 0.869 27 R HN 0.733 nan 8.270 nan 0.000 0.437 28 V N 2.808 122.647 119.914 -0.124 0.000 2.383 28 V HA 0.309 4.429 4.120 0.000 0.000 0.275 28 V C -2.393 173.644 176.094 -0.095 0.000 1.036 28 V CA -2.158 60.092 62.300 -0.084 0.000 0.889 28 V CB 1.519 33.305 31.823 -0.062 0.000 0.985 28 V HN 0.308 nan 8.190 nan 0.000 0.459 29 P HA 0.309 nan 4.420 nan 0.000 0.261 29 P C -0.398 176.901 177.300 -0.002 0.000 1.183 29 P CA 0.531 63.615 63.100 -0.025 0.000 0.761 29 P CB 0.508 32.207 31.700 -0.001 0.000 0.785 30 A N 3.643 126.477 122.820 0.025 0.000 2.594 30 A HA 0.741 5.061 4.320 0.000 0.000 0.291 30 A C -1.183 176.472 177.584 0.118 0.000 1.105 30 A CA -0.681 51.401 52.037 0.075 0.000 0.694 30 A CB 1.227 20.277 19.000 0.083 0.000 1.291 30 A HN 0.412 nan 8.150 nan 0.000 0.410 31 I N 1.311 121.934 120.570 0.088 0.000 2.362 31 I HA 0.265 4.436 4.170 0.000 0.000 0.289 31 I C -0.284 175.816 176.117 -0.028 0.000 0.994 31 I CA -0.592 60.728 61.300 0.032 0.000 1.158 31 I CB 1.913 39.923 38.000 0.016 0.000 1.315 31 I HN 0.608 nan 8.210 nan 0.000 0.451 32 K N 6.955 127.236 120.400 -0.199 0.000 2.379 32 K HA 0.465 4.785 4.320 0.000 0.000 0.284 32 K C -0.954 175.557 176.600 -0.148 0.000 1.044 32 K CA -0.019 56.020 56.287 -0.412 0.000 0.974 32 K CB 0.691 32.607 32.500 -0.974 0.000 0.962 32 K HN 0.445 nan 8.250 nan 0.000 0.474 33 L N 2.929 124.163 121.223 0.019 0.000 2.346 33 L HA 0.484 4.825 4.340 0.000 0.000 0.276 33 L C -0.645 176.296 176.870 0.118 0.000 1.006 33 L CA -1.338 53.531 54.840 0.049 0.000 0.817 33 L CB 1.841 43.924 42.059 0.040 0.000 1.272 33 L HN 0.274 nan 8.230 nan 0.000 0.421 34 V N 4.171 124.118 119.914 0.055 0.000 2.417 34 V HA 0.510 4.630 4.120 0.000 0.000 0.291 34 V C -0.129 175.959 176.094 -0.009 0.000 1.024 34 V CA -0.317 62.017 62.300 0.056 0.000 0.861 34 V CB 1.921 33.769 31.823 0.042 0.000 0.985 34 V HN 0.501 nan 8.190 nan 0.000 0.436 35 I N 3.227 123.786 120.570 -0.019 0.000 2.466 35 I HA 0.364 4.535 4.170 0.000 0.000 0.289 35 I C -0.733 175.244 176.117 -0.234 0.000 1.026 35 I CA -0.546 60.636 61.300 -0.197 0.000 1.078 35 I CB 2.102 39.906 38.000 -0.326 0.000 1.249 35 I HN 0.477 nan 8.210 nan 0.000 0.429 36 D N 5.835 126.073 120.400 -0.270 0.000 2.352 36 D HA 0.163 4.803 4.640 0.000 0.000 0.245 36 D C -0.069 176.061 176.300 -0.284 0.000 1.224 36 D CA 0.147 54.041 54.000 -0.176 0.000 0.879 36 D CB 0.415 41.147 40.800 -0.113 0.000 1.057 36 D HN 0.277 nan 8.370 nan 0.000 0.491 37 F N 2.490 122.432 119.950 -0.013 0.000 2.660 37 F HA 0.331 4.858 4.527 0.000 0.000 0.297 37 F C 1.666 177.459 175.800 -0.012 0.000 1.132 37 F CA 0.416 58.407 58.000 -0.015 0.000 1.372 37 F CB 0.046 39.036 39.000 -0.018 0.000 1.003 37 F HN 0.583 nan 8.300 nan 0.000 0.524 38 G N 0.187 109.040 108.800 0.089 0.000 2.782 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.228 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.228 38 G C 0.700 175.638 174.900 0.063 0.000 1.372 38 G CA -0.093 45.043 45.100 0.060 0.000 0.862 38 G HN 0.177 nan 8.290 nan 0.000 0.547 39 T N -0.942 113.636 114.554 0.040 0.000 2.904 39 T HA -0.016 4.334 4.350 0.000 0.000 0.267 39 T C 1.922 176.640 174.700 0.030 0.000 1.059 39 T CA 2.136 64.254 62.100 0.030 0.000 1.137 39 T CB -0.217 68.662 68.868 0.019 0.000 0.879 39 T HN 0.541 nan 8.240 nan 0.000 0.467 40 E N 0.390 120.609 120.200 0.032 0.000 2.042 40 E HA -0.007 4.343 4.350 0.000 0.000 0.189 40 E C 2.221 178.835 176.600 0.023 0.000 0.974 40 E CA 0.779 57.192 56.400 0.022 0.000 0.806 40 E CB -0.252 29.458 29.700 0.016 0.000 0.769 40 E HN 0.544 nan 8.360 nan 0.000 0.451 41 I N 0.630 121.223 120.570 0.038 0.000 2.315 41 I HA -0.092 4.078 4.170 0.000 0.000 0.248 41 I C 1.573 177.721 176.117 0.051 0.000 1.117 41 I CA 1.109 62.423 61.300 0.023 0.000 1.404 41 I CB -0.307 37.699 38.000 0.011 0.000 1.071 41 I HN 0.362 nan 8.210 nan 0.000 0.419 42 G N 0.686 109.542 108.800 0.094 0.000 2.548 42 G HA2 -0.153 3.807 3.960 0.000 0.000 0.208 42 G HA3 -0.153 3.807 3.960 0.000 0.000 0.208 42 G C -0.526 174.459 174.900 0.142 0.000 1.308 42 G CA -0.761 44.391 45.100 0.086 0.000 0.924 42 G HN -0.011 nan 8.290 nan 0.000 0.540 43 I N 1.554 122.183 120.570 0.098 0.000 2.315 43 I HA 0.469 4.639 4.170 0.000 0.000 0.291 43 I C 0.523 176.711 176.117 0.118 0.000 1.006 43 I CA -0.347 61.014 61.300 0.100 0.000 1.265 43 I CB 0.952 38.980 38.000 0.046 0.000 1.387 43 I HN 0.423 nan 8.210 nan 0.000 0.475 44 K N 5.512 126.029 120.400 0.196 0.000 2.395 44 K HA 0.590 4.911 4.320 0.000 0.000 0.247 44 K C -0.655 176.040 176.600 0.157 0.000 0.973 44 K CA -0.884 55.512 56.287 0.182 0.000 0.828 44 K CB 2.767 35.428 32.500 0.267 0.000 1.272 44 K HN 0.494 nan 8.250 nan 0.000 0.439 45 Q N 0.248 120.098 119.800 0.084 0.000 2.301 45 Q HA 0.485 4.826 4.340 0.000 0.000 0.267 45 Q C -1.040 175.041 176.000 0.135 0.000 1.035 45 Q CA -0.661 55.198 55.803 0.093 0.000 0.856 45 Q CB 2.341 31.001 28.738 -0.130 0.000 1.337 45 Q HN 0.479 nan 8.270 nan 0.000 0.450 46 S N 0.312 116.188 115.700 0.295 0.000 2.543 46 S HA 0.388 4.858 4.470 0.000 0.000 0.271 46 S C -1.636 173.233 174.600 0.448 0.000 1.148 46 S CA -0.532 57.847 58.200 0.299 0.000 0.914 46 S CB 1.768 65.083 63.200 0.192 0.000 1.096 46 S HN 0.455 nan 8.310 nan 0.000 0.471 47 S N 2.835 118.808 115.700 0.456 0.000 2.422 47 S HA 0.769 5.239 4.470 0.000 0.000 0.308 47 S C -0.432 174.290 174.600 0.203 0.000 1.097 47 S CA -0.299 58.113 58.200 0.353 0.000 1.099 47 S CB 0.408 63.903 63.200 0.492 0.000 0.976 47 S HN 1.018 nan 8.310 nan 0.000 0.471 48 A N 4.631 127.531 122.820 0.133 0.000 2.356 48 A HA 0.515 4.835 4.320 0.000 0.000 0.310 48 A C -0.304 177.323 177.584 0.072 0.000 1.075 48 A CA -0.713 51.374 52.037 0.085 0.000 0.746 48 A CB 1.006 20.032 19.000 0.043 0.000 1.221 48 A HN 0.821 nan 8.150 nan 0.000 0.443 49 Q N 2.129 121.969 119.800 0.067 0.000 3.184 49 Q HA 0.244 4.584 4.340 0.000 0.000 0.288 49 Q C 0.221 176.267 176.000 0.078 0.000 1.412 49 Q CA 0.195 56.035 55.803 0.061 0.000 0.991 49 Q CB -0.545 28.221 28.738 0.048 0.000 1.688 49 Q HN 0.745 nan 8.270 nan 0.000 0.554 50 I N -2.973 117.653 120.570 0.094 0.000 3.707 50 I HA 0.179 4.350 4.170 0.000 0.000 0.330 50 I C 1.302 177.544 176.117 0.209 0.000 1.572 50 I CA -0.300 61.100 61.300 0.167 0.000 1.104 50 I CB 0.319 38.382 38.000 0.104 0.000 1.240 50 I HN 0.084 nan 8.210 nan 0.000 0.475 51 T N -2.091 112.536 114.554 0.122 0.000 2.962 51 T HA -0.106 4.244 4.350 0.000 0.000 0.270 51 T C 1.669 176.412 174.700 0.072 0.000 1.088 51 T CA 1.287 63.444 62.100 0.095 0.000 1.127 51 T CB -0.113 68.789 68.868 0.057 0.000 0.883 51 T HN 0.542 nan 8.240 nan 0.000 0.493 52 K N 0.991 121.429 120.400 0.064 0.000 2.026 52 K HA -0.029 4.291 4.320 0.000 0.000 0.208 52 K C 2.456 179.030 176.600 -0.044 0.000 1.048 52 K CA 0.960 57.254 56.287 0.012 0.000 0.929 52 K CB 0.034 32.540 32.500 0.010 0.000 0.713 52 K HN 0.295 nan 8.250 nan 0.000 0.439 53 R N -1.313 119.123 120.500 -0.106 0.000 2.307 53 R HA 0.115 4.456 4.340 0.000 0.000 0.200 53 R C -0.137 175.887 176.300 -0.459 0.000 0.893 53 R CA 0.091 55.971 56.100 -0.367 0.000 1.042 53 R CB 0.557 30.472 30.300 -0.641 0.000 1.059 53 R HN 0.102 nan 8.270 nan 0.000 0.530 54 Y N 1.464 121.767 120.300 0.004 0.000 2.485 54 Y HA 0.312 4.862 4.550 0.000 0.000 0.345 54 Y C -0.038 175.862 175.900 0.001 0.000 0.998 54 Y CA -1.186 56.915 58.100 0.002 0.000 1.059 54 Y CB 1.547 40.009 38.460 0.003 0.000 1.234 54 Y HN -0.188 nan 8.280 nan 0.000 0.461 55 K N 1.421 121.915 120.400 0.157 0.000 2.267 55 K HA 0.580 4.900 4.320 0.000 0.000 0.246 55 K C -2.799 173.845 176.600 0.074 0.000 0.954 55 K CA -2.041 54.300 56.287 0.089 0.000 0.824 55 K CB 2.330 34.859 32.500 0.049 0.000 1.167 55 K HN 0.148 nan 8.250 nan 0.000 0.431 56 P HA -0.232 nan 4.420 nan 0.000 0.216 56 P C 0.301 177.608 177.300 0.012 0.000 1.157 56 P CA 1.608 64.717 63.100 0.014 0.000 0.880 56 P CB 0.151 31.850 31.700 -0.001 0.000 0.791 57 E N -1.107 119.102 120.200 0.015 0.000 2.153 57 E HA -0.068 4.282 4.350 0.000 0.000 0.194 57 E C 2.149 178.760 176.600 0.019 0.000 0.988 57 E CA 1.423 57.830 56.400 0.011 0.000 0.811 57 E CB -1.292 28.413 29.700 0.009 0.000 0.746 57 E HN 0.272 nan 8.360 nan 0.000 0.466 58 G N -0.316 108.507 108.800 0.038 0.000 2.813 58 G HA2 -0.021 3.939 3.960 0.000 0.000 0.209 58 G HA3 -0.021 3.939 3.960 0.000 0.000 0.209 58 G C 1.202 176.137 174.900 0.057 0.000 1.150 58 G CA 0.020 45.153 45.100 0.055 0.000 0.785 58 G HN 0.153 nan 8.290 nan 0.000 0.535 59 L N 0.576 121.816 121.223 0.028 0.000 2.463 59 L HA 0.271 4.611 4.340 0.000 0.000 0.219 59 L C 0.444 177.294 176.870 -0.035 0.000 1.088 59 L CA -0.402 54.426 54.840 -0.019 0.000 0.849 59 L CB 0.023 42.049 42.059 -0.056 0.000 1.012 59 L HN 0.002 nan 8.230 nan 0.000 0.468 60 I N 1.597 122.153 120.570 -0.023 0.000 2.752 60 I HA -0.122 4.048 4.170 0.000 0.000 0.289 60 I C 1.028 177.126 176.117 -0.031 0.000 1.197 60 I CA 0.719 62.001 61.300 -0.030 0.000 1.432 60 I CB -0.576 37.411 38.000 -0.021 0.000 1.359 60 I HN 0.347 nan 8.210 nan 0.000 0.571 61 N N 2.426 121.099 118.700 -0.044 0.000 2.925 61 N HA -0.227 4.514 4.740 0.000 0.000 0.244 61 N C 0.138 175.620 175.510 -0.047 0.000 1.000 61 N CA 1.153 54.176 53.050 -0.044 0.000 0.895 61 N CB -0.682 37.787 38.487 -0.029 0.000 1.119 61 N HN 0.730 nan 8.380 nan 0.000 0.569 62 K N 1.077 121.443 120.400 -0.057 0.000 2.201 62 K HA 0.248 4.568 4.320 0.000 0.000 0.278 62 K C -0.353 176.197 176.600 -0.084 0.000 1.027 62 K CA -0.426 55.827 56.287 -0.057 0.000 0.909 62 K CB 0.567 33.030 32.500 -0.061 0.000 1.062 62 K HN 0.178 nan 8.250 nan 0.000 0.465 63 Q N 2.449 122.208 119.800 -0.069 0.000 2.288 63 Q HA 0.270 4.610 4.340 0.000 0.000 0.254 63 Q C -0.320 175.636 176.000 -0.073 0.000 0.932 63 Q CA -0.680 55.074 55.803 -0.082 0.000 0.902 63 Q CB 1.533 30.238 28.738 -0.055 0.000 1.203 63 Q HN 0.494 nan 8.270 nan 0.000 0.415 64 V N -0.752 119.107 119.914 -0.091 0.000 3.141 64 V HA 0.649 4.769 4.120 0.000 0.000 0.312 64 V C -0.907 175.185 176.094 -0.003 0.000 1.157 64 V CA -1.114 61.151 62.300 -0.059 0.000 1.041 64 V CB 2.116 33.889 31.823 -0.083 0.000 1.071 64 V HN 0.539 nan 8.190 nan 0.000 0.441 65 I N 1.782 122.371 120.570 0.032 0.000 2.436 65 I HA 0.881 5.051 4.170 0.000 0.000 0.289 65 I C 0.139 176.301 176.117 0.076 0.000 1.010 65 I CA -0.504 60.836 61.300 0.067 0.000 1.098 65 I CB 1.008 39.031 38.000 0.038 0.000 1.266 65 I HN 1.157 nan 8.210 nan 0.000 0.434 66 A N 5.934 128.824 122.820 0.116 0.000 2.486 66 A HA 0.720 5.040 4.320 0.000 0.000 0.300 66 A C -0.978 176.536 177.584 -0.116 0.000 1.048 66 A CA -0.561 51.494 52.037 0.030 0.000 0.696 66 A CB 1.650 20.758 19.000 0.180 0.000 1.278 66 A HN 0.323 nan 8.150 nan 0.000 0.405 67 V N 3.137 122.910 119.914 -0.235 0.000 2.439 67 V HA 0.200 4.321 4.120 0.000 0.000 0.271 67 V C 1.370 177.277 176.094 -0.312 0.000 1.040 67 V CA 0.628 62.732 62.300 -0.326 0.000 1.002 67 V CB 0.753 32.229 31.823 -0.578 0.000 1.000 67 V HN 1.161 nan 8.190 nan 0.000 0.477 68 V N 1.830 121.577 119.914 -0.278 0.000 3.660 68 V HA 0.166 4.287 4.120 0.000 0.000 0.276 68 V C 1.155 177.152 176.094 -0.162 0.000 1.317 68 V CA 0.730 62.838 62.300 -0.319 0.000 1.097 68 V CB -0.190 31.323 31.823 -0.516 0.000 0.863 68 V HN 0.888 nan 8.190 nan 0.000 0.438 69 N N -0.395 118.263 118.700 -0.070 0.000 2.321 69 N HA 0.208 4.948 4.740 0.000 0.000 0.242 69 N C -0.301 175.301 175.510 0.153 0.000 1.141 69 N CA -0.656 52.400 53.050 0.010 0.000 0.864 69 N CB -0.401 38.076 38.487 -0.015 0.000 1.100 69 N HN 0.551 nan 8.380 nan 0.000 0.510 70 F N 1.392 121.290 119.950 -0.087 0.000 2.382 70 F HA 0.350 4.877 4.527 0.000 0.000 0.331 70 F C -1.427 174.340 175.800 -0.056 0.000 1.121 70 F CA -2.282 55.681 58.000 -0.061 0.000 1.183 70 F CB 0.788 39.758 39.000 -0.049 0.000 1.207 70 F HN -0.080 nan 8.300 nan 0.000 0.555 71 P HA 0.077 nan 4.420 nan 0.000 0.268 71 P C -2.412 174.901 177.300 0.021 0.000 1.205 71 P CA -0.764 62.320 63.100 -0.028 0.000 0.771 71 P CB -0.076 31.566 31.700 -0.096 0.000 0.858 72 P HA 0.286 nan 4.420 nan 0.000 0.274 72 P C -0.822 176.484 177.300 0.010 0.000 1.256 72 P CA -0.320 62.786 63.100 0.009 0.000 0.795 72 P CB 1.073 32.760 31.700 -0.023 0.000 1.038 73 R N 0.279 120.790 120.500 0.019 0.000 2.515 73 R HA 0.314 4.654 4.340 0.000 0.000 0.278 73 R C -0.637 175.688 176.300 0.042 0.000 1.107 73 R CA -0.622 55.497 56.100 0.032 0.000 0.945 73 R CB 1.442 31.774 30.300 0.054 0.000 1.219 73 R HN 0.368 nan 8.270 nan 0.000 0.434 74 R N 4.875 125.400 120.500 0.041 0.000 2.267 74 R HA 0.330 4.670 4.340 0.000 0.000 0.319 74 R C -0.208 176.170 176.300 0.130 0.000 1.067 74 R CA -0.476 55.667 56.100 0.072 0.000 0.936 74 R CB 0.754 31.084 30.300 0.050 0.000 1.006 74 R HN 0.401 nan 8.270 nan 0.000 0.452 75 I N 2.392 123.107 120.570 0.242 0.000 2.328 75 I HA 0.158 4.328 4.170 0.000 0.000 0.287 75 I C 0.796 177.102 176.117 0.317 0.000 1.012 75 I CA -0.769 60.671 61.300 0.234 0.000 1.195 75 I CB 0.716 38.874 38.000 0.263 0.000 1.350 75 I HN 0.775 nan 8.210 nan 0.000 0.464 76 A N 5.152 128.069 122.820 0.161 0.000 2.261 76 A HA -0.044 4.276 4.320 0.000 0.000 0.282 76 A C 1.558 179.321 177.584 0.299 0.000 1.403 76 A CA 1.193 53.339 52.037 0.181 0.000 0.753 76 A CB -1.730 17.323 19.000 0.089 0.000 1.125 76 A HN 1.980 nan 8.150 nan 0.000 0.358 77 G N -1.978 106.955 108.800 0.222 0.000 2.284 77 G HA2 -0.212 3.748 3.960 0.000 0.000 0.247 77 G HA3 -0.212 3.748 3.960 0.000 0.000 0.247 77 G C 0.184 175.222 174.900 0.229 0.000 1.012 77 G CA 0.599 45.815 45.100 0.193 0.000 0.618 77 G HN 2.112 nan 8.290 nan 0.000 0.521 78 F N 2.693 122.739 119.950 0.161 0.000 2.411 78 F HA 0.639 5.166 4.527 0.000 0.000 0.355 78 F C 0.601 176.459 175.800 0.098 0.000 1.117 78 F CA -1.044 57.013 58.000 0.095 0.000 1.139 78 F CB 0.972 40.004 39.000 0.053 0.000 1.120 78 F HN 0.017 nan 8.300 nan 0.000 0.493 79 K N 4.925 125.003 120.400 -0.537 0.000 2.338 79 K HA 0.140 4.460 4.320 0.000 0.000 0.290 79 K C -0.391 175.842 176.600 -0.612 0.000 1.069 79 K CA -0.097 55.939 56.287 -0.417 0.000 0.941 79 K CB 0.521 32.855 32.500 -0.277 0.000 1.023 79 K HN 0.634 nan 8.250 nan 0.000 0.477 80 S N 3.895 119.460 115.700 -0.224 0.000 2.411 80 S HA 0.134 4.604 4.470 0.000 0.000 0.294 80 S C 0.327 174.915 174.600 -0.020 0.000 1.115 80 S CA -0.503 57.668 58.200 -0.049 0.000 1.071 80 S CB 0.685 63.986 63.200 0.169 0.000 0.967 80 S HN 0.699 nan 8.310 nan 0.000 0.488 81 E N 3.114 123.296 120.200 -0.030 0.000 2.431 81 E HA 0.223 4.574 4.350 0.000 0.000 0.200 81 E C -0.405 176.190 176.600 -0.009 0.000 0.995 81 E CA 0.081 56.465 56.400 -0.026 0.000 0.915 81 E CB 0.893 30.561 29.700 -0.054 0.000 0.930 81 E HN 0.370 nan 8.360 nan 0.000 0.496 82 V N 1.433 121.354 119.914 0.011 0.000 2.932 82 V HA 0.230 4.350 4.120 0.000 0.000 0.307 82 V C -1.653 174.432 176.094 -0.015 0.000 1.147 82 V CA -0.970 61.303 62.300 -0.046 0.000 0.951 82 V CB 2.532 34.326 31.823 -0.048 0.000 1.031 82 V HN 0.036 nan 8.190 nan 0.000 0.426 83 L N 6.053 127.198 121.223 -0.130 0.000 2.264 83 L HA 0.610 4.950 4.340 0.000 0.000 0.287 83 L C -0.432 176.373 176.870 -0.108 0.000 1.039 83 L CA 0.158 54.907 54.840 -0.151 0.000 0.829 83 L CB 1.349 43.150 42.059 -0.430 0.000 1.211 83 L HN 0.451 nan 8.230 nan 0.000 0.427 84 V N 6.543 126.447 119.914 -0.016 0.000 2.488 84 V HA 0.222 4.342 4.120 0.000 0.000 0.277 84 V C 0.542 176.623 176.094 -0.021 0.000 1.046 84 V CA -0.386 61.917 62.300 0.005 0.000 0.986 84 V CB 0.818 32.653 31.823 0.020 0.000 0.989 84 V HN 0.600 nan 8.190 nan 0.000 0.475 85 L N 4.520 125.730 121.223 -0.022 0.000 2.375 85 L HA 0.851 5.191 4.340 0.000 0.000 0.271 85 L C 0.722 177.595 176.870 0.005 0.000 1.107 85 L CA 0.065 54.895 54.840 -0.015 0.000 0.806 85 L CB 1.271 43.320 42.059 -0.017 0.000 1.146 85 L HN 0.800 nan 8.230 nan 0.000 0.447 86 G N 0.322 109.134 108.800 0.019 0.000 2.677 86 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 86 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 86 G C -0.922 174.004 174.900 0.043 0.000 1.435 86 G CA -0.515 44.608 45.100 0.039 0.000 0.826 86 G HN 0.750 nan 8.290 nan 0.000 0.491 87 G N -0.917 107.913 108.800 0.051 0.000 2.483 87 G HA2 0.491 4.451 3.960 0.000 0.000 0.248 87 G HA3 0.491 4.451 3.960 0.000 0.000 0.248 87 G C -0.252 174.677 174.900 0.048 0.000 1.248 87 G CA -0.399 44.728 45.100 0.045 0.000 0.838 87 G HN 0.597 nan 8.290 nan 0.000 0.566 88 I N 3.110 123.703 120.570 0.040 0.000 2.503 88 I HA 0.212 4.382 4.170 0.000 0.000 0.277 88 I C -1.584 174.551 176.117 0.030 0.000 1.078 88 I CA -1.469 59.854 61.300 0.038 0.000 1.184 88 I CB 2.232 40.254 38.000 0.037 0.000 1.353 88 I HN 0.360 nan 8.210 nan 0.000 0.490 89 P HA 0.136 nan 4.420 nan 0.000 0.233 89 P C 0.539 177.849 177.300 0.015 0.000 1.167 89 P CA 0.324 63.436 63.100 0.019 0.000 0.770 89 P CB 0.436 32.145 31.700 0.015 0.000 0.837 90 G N -0.736 108.074 108.800 0.018 0.000 2.489 90 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 90 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 90 G C -1.785 173.126 174.900 0.018 0.000 1.487 90 G CA -0.869 44.240 45.100 0.014 0.000 0.795 90 G HN 0.136 nan 8.290 nan 0.000 0.513 91 Q N -0.329 119.480 119.800 0.015 0.000 2.311 91 Q HA 0.456 4.796 4.340 0.000 0.000 0.272 91 Q C 1.170 177.181 176.000 0.018 0.000 1.012 91 Q CA 0.756 56.569 55.803 0.017 0.000 0.891 91 Q CB 1.202 29.948 28.738 0.013 0.000 1.201 91 Q HN 2.357 nan 8.270 nan 0.000 0.391 92 G N 1.796 110.609 108.800 0.022 0.000 2.189 92 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 92 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 92 G C -0.338 174.582 174.900 0.032 0.000 0.975 92 G CA 0.286 45.402 45.100 0.026 0.000 0.644 92 G HN 0.795 nan 8.290 nan 0.000 0.537 93 D N 0.088 120.507 120.400 0.031 0.000 2.198 93 D HA 0.603 5.243 4.640 0.000 0.000 0.245 93 D C -0.152 176.182 176.300 0.056 0.000 1.079 93 D CA -0.221 53.800 54.000 0.036 0.000 0.854 93 D CB 1.660 42.472 40.800 0.021 0.000 1.148 93 D HN 0.217 nan 8.370 nan 0.000 0.456 94 V N 3.435 123.402 119.914 0.088 0.000 2.686 94 V HA 0.354 4.474 4.120 0.000 0.000 0.306 94 V C -0.385 175.826 176.094 0.195 0.000 1.065 94 V CA -0.891 61.483 62.300 0.125 0.000 0.894 94 V CB 2.175 34.078 31.823 0.134 0.000 1.004 94 V HN 0.346 nan 8.190 nan 0.000 0.424 95 V N 5.760 125.769 119.914 0.158 0.000 2.350 95 V HA 0.411 4.531 4.120 0.000 0.000 0.285 95 V C 0.087 176.284 176.094 0.171 0.000 1.014 95 V CA -0.494 61.923 62.300 0.195 0.000 0.831 95 V CB 1.493 33.376 31.823 0.100 0.000 1.000 95 V HN 0.685 nan 8.190 nan 0.000 0.433 96 L N 5.404 126.755 121.223 0.213 0.000 2.525 96 L HA 0.186 4.526 4.340 0.000 0.000 0.278 96 L C 0.233 177.137 176.870 0.058 0.000 1.218 96 L CA 0.144 55.016 54.840 0.053 0.000 0.878 96 L CB 0.271 42.267 42.059 -0.105 0.000 1.127 96 L HN 0.421 nan 8.230 nan 0.000 0.492 97 L N 3.621 124.862 121.223 0.030 0.000 2.436 97 L HA 0.263 4.603 4.340 0.000 0.000 0.265 97 L C 0.162 177.042 176.870 0.016 0.000 1.168 97 L CA -0.116 54.741 54.840 0.029 0.000 0.815 97 L CB 0.856 42.931 42.059 0.027 0.000 1.109 97 L HN 0.701 nan 8.230 nan 0.000 0.462 98 Q N 1.429 121.241 119.800 0.020 0.000 2.511 98 Q HA 0.632 4.972 4.340 0.000 0.000 0.289 98 Q C -2.817 173.193 176.000 0.016 0.000 1.021 98 Q CA -1.958 53.852 55.803 0.012 0.000 0.785 98 Q CB 1.452 30.197 28.738 0.011 0.000 1.472 98 Q HN 0.279 nan 8.270 nan 0.000 0.411 99 P HA 0.093 nan 4.420 nan 0.000 0.274 99 P C -0.387 176.921 177.300 0.012 0.000 1.237 99 P CA -0.190 62.919 63.100 0.015 0.000 0.793 99 P CB 0.553 32.261 31.700 0.012 0.000 0.977 100 D N -0.305 120.103 120.400 0.013 0.000 2.355 100 D HA -0.068 4.572 4.640 0.000 0.000 0.218 100 D C 0.241 176.547 176.300 0.009 0.000 1.004 100 D CA 0.719 54.726 54.000 0.012 0.000 0.880 100 D CB 0.161 40.968 40.800 0.012 0.000 0.911 100 D HN 0.606 nan 8.370 nan 0.000 0.528 101 Q N -0.856 118.948 119.800 0.008 0.000 2.534 101 Q HA 0.439 4.779 4.340 0.000 0.000 0.290 101 Q C -3.107 172.895 176.000 0.003 0.000 0.991 101 Q CA -1.962 53.844 55.803 0.005 0.000 0.783 101 Q CB 1.235 29.976 28.738 0.005 0.000 1.470 101 Q HN -0.181 nan 8.270 nan 0.000 0.406 102 P HA 0.083 nan 4.420 nan 0.000 0.268 102 P C -0.384 176.916 177.300 -0.001 0.000 1.204 102 P CA -0.006 63.092 63.100 -0.004 0.000 0.768 102 P CB 0.870 32.567 31.700 -0.006 0.000 0.842 103 V N 0.123 120.036 119.914 -0.001 0.000 3.040 103 V HA 0.644 4.764 4.120 0.000 0.000 0.312 103 V C -2.823 173.271 176.094 0.000 0.000 1.115 103 V CA -3.178 59.124 62.300 0.004 0.000 0.998 103 V CB 1.131 32.961 31.823 0.011 0.000 1.042 103 V HN 0.235 nan 8.190 nan 0.000 0.433 104 P HA 0.148 nan 4.420 nan 0.000 0.266 104 P C -0.455 176.850 177.300 0.008 0.000 1.195 104 P CA 0.136 63.239 63.100 0.005 0.000 0.768 104 P CB 0.141 31.848 31.700 0.011 0.000 0.838 105 N N 1.782 120.481 118.700 -0.002 0.000 2.407 105 N HA 0.170 4.910 4.740 0.000 0.000 0.250 105 N C 1.486 177.030 175.510 0.057 0.000 1.236 105 N CA 1.544 54.595 53.050 0.002 0.000 0.879 105 N CB -0.020 38.447 38.487 -0.034 0.000 1.088 105 N HN 0.750 nan 8.380 nan 0.000 0.450 106 G N 0.723 109.594 108.800 0.118 0.000 2.141 106 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 106 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 106 G C 0.147 175.098 174.900 0.085 0.000 0.982 106 G CA 0.252 45.439 45.100 0.144 0.000 0.662 106 G HN 0.613 nan 8.290 nan 0.000 0.527 107 T N 0.794 115.389 114.554 0.069 0.000 2.902 107 T HA 0.352 4.702 4.350 0.000 0.000 0.301 107 T C 0.654 175.385 174.700 0.052 0.000 1.012 107 T CA 0.862 62.992 62.100 0.049 0.000 1.151 107 T CB 1.132 70.024 68.868 0.040 0.000 0.946 107 T HN 0.618 nan 8.240 nan 0.000 0.542 108 K N 3.575 123.999 120.400 0.040 0.000 2.249 108 K HA 0.267 4.587 4.320 0.000 0.000 0.280 108 K C -0.331 176.299 176.600 0.050 0.000 1.033 108 K CA -0.613 55.694 56.287 0.033 0.000 0.946 108 K CB 0.326 32.840 32.500 0.024 0.000 1.005 108 K HN 0.275 nan 8.250 nan 0.000 0.469 109 I N 3.564 124.167 120.570 0.055 0.000 2.395 109 I HA 0.415 4.586 4.170 0.000 0.000 0.289 109 I C 0.864 177.087 176.117 0.177 0.000 1.023 109 I CA -0.199 61.161 61.300 0.100 0.000 1.350 109 I CB 0.375 38.437 38.000 0.103 0.000 1.409 109 I HN 0.873 nan 8.210 nan 0.000 0.507 110 G N 0.000 108.920 108.800 0.199 0.000 5.446 110 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 110 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 110 G CA 0.000 45.259 45.100 0.265 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925