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 2hzf_1_B DATA FIRST_RESID -1 DATA SEQUENCE HQMAEEFVQQ RLANNKVTIF VKYTCPFCRN ALDILNKFSF KRGAYEIVDI DATA SEQUENCE KEFKPENELR DYFEQITGGK TVPRIFFGKT SIGGYSDLLE IDNMDALGDI DATA SEQUENCE LSSIGVLRT 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.306 175.328 -0.037 0.000 0.993 -1 H CA 0.000 56.003 56.048 -0.076 0.000 1.023 -1 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 0 Q N 3.788 123.337 119.800 -0.418 0.000 2.314 0 Q HA 0.272 4.614 4.340 0.003 0.000 0.258 0 Q C -0.006 175.676 176.000 -0.530 0.000 0.954 0 Q CA -0.786 54.821 55.803 -0.327 0.000 0.890 0 Q CB 0.627 29.324 28.738 -0.069 0.000 1.210 0 Q HN 0.446 nan 8.270 nan 0.000 0.410 1 M N 2.454 121.897 119.600 -0.261 0.000 2.238 1 M HA 0.071 4.552 4.480 0.003 0.000 0.347 1 M C 0.932 177.170 176.300 -0.103 0.000 1.173 1 M CA 0.233 55.447 55.300 -0.142 0.000 1.147 1 M CB 0.482 33.028 32.600 -0.090 0.000 1.547 1 M HN 0.899 nan 8.290 nan 0.000 0.455 2 A N 2.748 125.426 122.820 -0.237 0.000 1.917 2 A HA -0.206 4.116 4.320 0.003 0.000 0.219 2 A C 2.014 179.089 177.584 -0.848 0.000 1.182 2 A CA 2.166 53.733 52.037 -0.784 0.000 0.633 2 A CB -0.740 17.787 19.000 -0.789 0.000 0.819 2 A HN 0.939 nan 8.150 nan 0.000 0.448 3 E N -0.361 119.250 120.200 -0.981 0.000 2.130 3 E HA -0.280 4.072 4.350 0.003 0.000 0.196 3 E C 2.031 178.350 176.600 -0.469 0.000 0.998 3 E CA 1.594 57.353 56.400 -1.068 0.000 0.806 3 E CB -0.173 29.176 29.700 -0.586 0.000 0.738 3 E HN 0.771 nan 8.360 nan 0.000 0.459 4 E N -0.526 119.511 120.200 -0.273 0.000 2.046 4 E HA -0.177 4.174 4.350 0.003 0.000 0.190 4 E C 1.933 178.477 176.600 -0.092 0.000 0.982 4 E CA 0.840 57.160 56.400 -0.133 0.000 0.800 4 E CB -0.271 29.391 29.700 -0.064 0.000 0.756 4 E HN 0.355 nan 8.360 nan 0.000 0.449 5 F N 1.205 121.034 119.950 -0.201 0.000 2.120 5 F HA -0.254 4.274 4.527 0.001 0.000 0.300 5 F C 1.988 177.721 175.800 -0.112 0.000 1.095 5 F CA 1.525 59.455 58.000 -0.117 0.000 1.249 5 F CB -0.333 38.575 39.000 -0.153 0.000 0.995 5 F HN -0.112 nan 8.300 nan 0.000 0.480 6 V N 0.187 119.942 119.914 -0.264 0.000 2.283 6 V HA -0.230 3.892 4.120 0.003 0.000 0.243 6 V C 2.404 178.392 176.094 -0.176 0.000 1.039 6 V CA 1.816 63.958 62.300 -0.263 0.000 1.016 6 V CB -0.719 30.966 31.823 -0.230 0.000 0.650 6 V HN 0.298 nan 8.190 nan 0.000 0.449 7 Q N -0.155 119.547 119.800 -0.163 0.000 2.226 7 Q HA -0.211 4.131 4.340 0.003 0.000 0.204 7 Q C 2.190 178.131 176.000 -0.099 0.000 0.975 7 Q CA 1.404 57.145 55.803 -0.105 0.000 0.866 7 Q CB -0.337 28.362 28.738 -0.065 0.000 0.915 7 Q HN 0.687 nan 8.270 nan 0.000 0.440 8 Q N -0.175 119.552 119.800 -0.122 0.000 2.224 8 Q HA -0.043 4.299 4.340 0.003 0.000 0.203 8 Q C 1.799 177.727 176.000 -0.121 0.000 0.970 8 Q CA 0.619 56.358 55.803 -0.107 0.000 0.865 8 Q CB 0.200 28.873 28.738 -0.108 0.000 0.922 8 Q HN 0.222 nan 8.270 nan 0.000 0.445 9 R N -0.058 120.349 120.500 -0.154 0.000 2.246 9 R HA 0.119 4.460 4.340 0.003 0.000 0.199 9 R C 0.591 176.822 176.300 -0.115 0.000 0.984 9 R CA 0.264 56.271 56.100 -0.155 0.000 1.015 9 R CB 0.022 30.197 30.300 -0.208 0.000 0.930 9 R HN 0.221 nan 8.270 nan 0.000 0.475 10 L N 0.741 121.909 121.223 -0.092 0.000 2.418 10 L HA 0.448 4.789 4.340 0.003 0.000 0.265 10 L C 0.301 177.155 176.870 -0.027 0.000 1.143 10 L CA -0.528 54.275 54.840 -0.061 0.000 0.809 10 L CB 0.960 42.970 42.059 -0.082 0.000 1.124 10 L HN -0.042 nan 8.230 nan 0.000 0.456 11 A N 1.143 123.967 122.820 0.007 0.000 2.594 11 A HA 0.351 4.672 4.320 0.003 0.000 0.291 11 A C 0.180 177.788 177.584 0.040 0.000 1.105 11 A CA -0.602 51.444 52.037 0.015 0.000 0.694 11 A CB 1.272 20.273 19.000 0.003 0.000 1.291 11 A HN 0.686 nan 8.150 nan 0.000 0.410 12 N N 0.318 119.039 118.700 0.036 0.000 2.060 12 N HA -0.161 4.580 4.740 0.003 0.000 0.195 12 N C 0.289 175.826 175.510 0.045 0.000 1.028 12 N CA 2.423 55.499 53.050 0.043 0.000 0.861 12 N CB -0.188 38.318 38.487 0.030 0.000 1.029 12 N HN 0.688 nan 8.380 nan 0.000 0.428 13 N N -0.444 118.276 118.700 0.033 0.000 2.914 13 N HA 0.210 4.952 4.740 0.003 0.000 0.304 13 N C -1.287 174.242 175.510 0.031 0.000 1.727 13 N CA -0.281 52.785 53.050 0.027 0.000 0.986 13 N CB 1.070 39.568 38.487 0.019 0.000 1.297 13 N HN 0.124 nan 8.380 nan 0.000 0.490 14 K N 0.389 120.813 120.400 0.040 0.000 2.542 14 K HA 0.418 4.740 4.320 0.003 0.000 0.259 14 K C -1.687 174.955 176.600 0.070 0.000 0.932 14 K CA -0.630 55.681 56.287 0.040 0.000 0.820 14 K CB 1.931 34.447 32.500 0.026 0.000 1.345 14 K HN -0.109 nan 8.250 nan 0.000 0.432 15 V N 2.864 122.806 119.914 0.047 0.000 2.394 15 V HA 0.399 4.521 4.120 0.003 0.000 0.282 15 V C -0.582 175.611 176.094 0.166 0.000 1.031 15 V CA -0.324 62.059 62.300 0.138 0.000 0.881 15 V CB 1.534 33.355 31.823 -0.004 0.000 0.982 15 V HN 0.825 nan 8.190 nan 0.000 0.451 16 T N 6.553 121.226 114.554 0.199 0.000 2.812 16 T HA 0.629 4.981 4.350 0.003 0.000 0.282 16 T C -0.563 174.195 174.700 0.097 0.000 0.990 16 T CA -0.213 61.899 62.100 0.019 0.000 0.960 16 T CB 1.564 70.367 68.868 -0.108 0.000 0.948 16 T HN 0.544 nan 8.240 nan 0.000 0.438 17 I N 3.174 123.693 120.570 -0.086 0.000 2.447 17 I HA 0.558 4.730 4.170 0.003 0.000 0.287 17 I C -1.563 174.479 176.117 -0.125 0.000 1.023 17 I CA -1.206 60.116 61.300 0.037 0.000 1.083 17 I CB 0.897 38.986 38.000 0.147 0.000 1.245 17 I HN 0.523 nan 8.210 nan 0.000 0.434 18 F N 7.445 127.491 119.950 0.161 0.000 2.405 18 F HA 0.559 5.088 4.527 0.003 0.000 0.355 18 F C 0.241 176.122 175.800 0.135 0.000 1.121 18 F CA -0.410 57.703 58.000 0.188 0.000 1.112 18 F CB 1.542 40.730 39.000 0.314 0.000 1.126 18 F HN 0.233 nan 8.300 nan 0.000 0.481 19 V N 0.141 120.221 119.914 0.278 0.000 3.167 19 V HA 0.693 4.815 4.120 0.003 0.000 0.310 19 V C -0.941 175.277 176.094 0.206 0.000 1.207 19 V CA -1.297 61.119 62.300 0.193 0.000 1.059 19 V CB 2.212 34.106 31.823 0.118 0.000 1.079 19 V HN 0.628 nan 8.190 nan 0.000 0.446 20 K N -0.503 119.992 120.400 0.160 0.000 2.238 20 K HA 0.450 4.772 4.320 0.003 0.000 0.239 20 K C 0.229 176.918 176.600 0.148 0.000 0.987 20 K CA -0.512 55.876 56.287 0.168 0.000 0.857 20 K CB 1.999 34.588 32.500 0.148 0.000 1.154 20 K HN 0.804 nan 8.250 nan 0.000 0.439 21 Y N 1.210 121.546 120.300 0.061 0.000 2.114 21 Y HA -0.175 4.376 4.550 0.003 0.000 0.282 21 Y C 0.351 176.266 175.900 0.025 0.000 1.165 21 Y CA 1.421 59.545 58.100 0.040 0.000 1.148 21 Y CB 0.437 38.917 38.460 0.035 0.000 0.972 21 Y HN 0.349 nan 8.280 nan 0.000 0.504 22 T N 1.160 115.683 114.554 -0.052 0.000 2.770 22 T HA 0.429 4.780 4.350 0.003 0.000 0.283 22 T C -1.690 172.978 174.700 -0.052 0.000 0.988 22 T CA -0.262 61.750 62.100 -0.147 0.000 0.957 22 T CB 1.024 69.876 68.868 -0.026 0.000 0.930 22 T HN 0.336 nan 8.240 nan 0.000 0.443 23 C N 7.721 126.962 119.300 -0.098 0.000 3.038 23 C HA 0.299 4.760 4.460 0.003 0.000 0.379 23 C C -2.045 172.862 174.990 -0.138 0.000 1.061 23 C CA -1.089 57.888 59.018 -0.068 0.000 1.314 23 C CB 0.682 28.425 27.740 0.004 0.000 1.655 23 C HN 0.622 nan 8.230 nan 0.000 0.489 24 P HA -0.013 nan 4.420 nan 0.000 0.216 24 P C 1.398 178.469 177.300 -0.382 0.000 1.153 24 P CA 1.482 64.379 63.100 -0.339 0.000 0.844 24 P CB -0.032 31.384 31.700 -0.474 0.000 0.787 25 F N 0.083 119.905 119.950 -0.213 0.000 2.333 25 F HA -0.110 4.418 4.527 0.003 0.000 0.300 25 F C 2.616 178.223 175.800 -0.322 0.000 1.083 25 F CA 0.301 58.052 58.000 -0.415 0.000 1.395 25 F CB -1.884 36.901 39.000 -0.358 0.000 1.056 25 F HN 0.018 nan 8.300 nan 0.000 0.529 26 C N -0.317 118.974 119.300 -0.015 0.000 2.432 26 C HA -0.188 4.274 4.460 0.003 0.000 0.277 26 C C 2.879 177.859 174.990 -0.017 0.000 1.249 26 C CA 0.921 59.946 59.018 0.012 0.000 1.725 26 C CB -1.146 26.608 27.740 0.024 0.000 2.028 26 C HN 0.431 nan 8.230 nan 0.000 0.477 27 R N 1.327 121.784 120.500 -0.072 0.000 2.091 27 R HA -0.119 4.222 4.340 0.003 0.000 0.238 27 R C 2.050 178.329 176.300 -0.035 0.000 1.136 27 R CA 1.677 57.742 56.100 -0.058 0.000 0.959 27 R CB -0.266 29.976 30.300 -0.096 0.000 0.856 27 R HN 0.617 nan 8.270 nan 0.000 0.437 28 N N 0.135 118.770 118.700 -0.108 0.000 2.142 28 N HA -0.151 4.591 4.740 0.003 0.000 0.186 28 N C 1.647 177.218 175.510 0.102 0.000 1.023 28 N CA 1.399 54.410 53.050 -0.066 0.000 0.852 28 N CB -0.244 38.063 38.487 -0.300 0.000 0.998 28 N HN 0.279 nan 8.380 nan 0.000 0.424 29 A N 1.731 124.607 122.820 0.093 0.000 1.898 29 A HA -0.024 4.297 4.320 0.003 0.000 0.216 29 A C 2.400 180.118 177.584 0.224 0.000 1.181 29 A CA 0.826 53.032 52.037 0.281 0.000 0.620 29 A CB -0.717 18.452 19.000 0.281 0.000 0.819 29 A HN 0.162 nan 8.150 nan 0.000 0.442 30 L N -0.515 120.809 121.223 0.167 0.000 2.131 30 L HA -0.171 4.170 4.340 0.003 0.000 0.210 30 L C 1.868 178.846 176.870 0.180 0.000 1.092 30 L CA 1.230 56.183 54.840 0.189 0.000 0.759 30 L CB -0.553 41.589 42.059 0.138 0.000 0.903 30 L HN 0.303 nan 8.230 nan 0.000 0.435 31 D N 0.144 120.626 120.400 0.138 0.000 2.149 31 D HA -0.104 4.538 4.640 0.003 0.000 0.201 31 D C 2.296 178.679 176.300 0.138 0.000 0.972 31 D CA 1.036 55.106 54.000 0.117 0.000 0.835 31 D CB 0.046 40.897 40.800 0.085 0.000 0.966 31 D HN 0.293 nan 8.370 nan 0.000 0.476 32 I N 0.538 121.218 120.570 0.183 0.000 2.163 32 I HA -0.256 3.915 4.170 0.003 0.000 0.243 32 I C 2.325 178.594 176.117 0.252 0.000 1.085 32 I CA 0.881 62.304 61.300 0.204 0.000 1.347 32 I CB -0.124 38.019 38.000 0.239 0.000 1.044 32 I HN -0.025 nan 8.210 nan 0.000 0.408 33 L N 0.195 121.583 121.223 0.274 0.000 2.141 33 L HA -0.182 4.160 4.340 0.003 0.000 0.209 33 L C 2.141 179.223 176.870 0.353 0.000 1.094 33 L CA 1.131 56.166 54.840 0.325 0.000 0.763 33 L CB -0.683 41.458 42.059 0.138 0.000 0.908 33 L HN 0.308 nan 8.230 nan 0.000 0.437 34 N N 0.566 119.416 118.700 0.249 0.000 2.430 34 N HA -0.186 4.555 4.740 0.003 0.000 0.186 34 N C 1.572 177.118 175.510 0.060 0.000 1.032 34 N CA 0.973 54.141 53.050 0.197 0.000 0.893 34 N CB 0.060 38.638 38.487 0.152 0.000 0.957 34 N HN 0.238 nan 8.380 nan 0.000 0.442 35 K N -1.064 119.307 120.400 -0.048 0.000 2.283 35 K HA -0.052 4.269 4.320 0.003 0.000 0.202 35 K C -0.275 175.979 176.600 -0.576 0.000 1.048 35 K CA 0.529 56.610 56.287 -0.344 0.000 0.948 35 K CB -0.003 32.178 32.500 -0.531 0.000 0.742 35 K HN 0.160 nan 8.250 nan 0.000 0.458 36 F N 0.689 120.543 119.950 -0.161 0.000 2.470 36 F HA 0.169 4.698 4.527 0.003 0.000 0.329 36 F C 0.649 176.166 175.800 -0.472 0.000 1.072 36 F CA -1.264 56.496 58.000 -0.400 0.000 0.989 36 F CB 1.394 39.983 39.000 -0.685 0.000 1.193 36 F HN -0.215 nan 8.300 nan 0.000 0.481 37 S N 1.353 116.882 115.700 -0.285 0.000 2.462 37 S HA 0.746 5.218 4.470 0.003 0.000 0.294 37 S C -1.086 173.294 174.600 -0.365 0.000 1.144 37 S CA -0.602 57.475 58.200 -0.205 0.000 1.088 37 S CB 0.492 63.651 63.200 -0.068 0.000 1.009 37 S HN 0.356 nan 8.310 nan 0.000 0.484 38 F N 1.156 121.135 119.950 0.049 0.000 2.507 38 F HA 0.502 5.031 4.527 0.003 0.000 0.327 38 F C 0.856 176.679 175.800 0.038 0.000 1.068 38 F CA -1.141 56.876 58.000 0.029 0.000 0.965 38 F CB 1.404 40.435 39.000 0.052 0.000 1.192 38 F HN 0.474 nan 8.300 nan 0.000 0.476 39 K N 0.780 121.305 120.400 0.208 0.000 2.380 39 K HA 0.100 4.422 4.320 0.003 0.000 0.267 39 K C 0.066 176.752 176.600 0.144 0.000 0.990 39 K CA -0.368 55.999 56.287 0.133 0.000 0.946 39 K CB 0.435 32.989 32.500 0.089 0.000 0.937 39 K HN 0.504 nan 8.250 nan 0.000 0.491 40 R N 0.649 121.207 120.500 0.095 0.000 2.502 40 R HA -0.056 4.286 4.340 0.003 0.000 0.292 40 R C 0.817 177.151 176.300 0.057 0.000 0.998 40 R CA 1.520 57.664 56.100 0.073 0.000 1.056 40 R CB -0.300 30.029 30.300 0.049 0.000 0.939 40 R HN 0.863 nan 8.270 nan 0.000 0.411 41 G N 2.316 111.142 108.800 0.043 0.000 2.179 41 G HA2 -0.364 3.598 3.960 0.003 0.000 0.260 41 G HA3 -0.364 3.598 3.960 0.003 0.000 0.260 41 G C 0.574 175.487 174.900 0.022 0.000 0.977 41 G CA 0.391 45.502 45.100 0.017 0.000 0.641 41 G HN 0.837 nan 8.290 nan 0.000 0.533 42 A N -1.254 121.604 122.820 0.063 0.000 2.308 42 A HA 0.638 4.960 4.320 0.003 0.000 0.217 42 A C 0.296 177.895 177.584 0.025 0.000 1.216 42 A CA 0.943 53.021 52.037 0.067 0.000 0.864 42 A CB 0.249 19.325 19.000 0.127 0.000 0.902 42 A HN 1.352 nan 8.150 nan 0.000 0.499 43 Y N -0.319 119.851 120.300 -0.216 0.000 2.396 43 Y HA 0.572 5.124 4.550 0.003 0.000 0.332 43 Y C -1.041 174.712 175.900 -0.245 0.000 1.034 43 Y CA -1.679 56.178 58.100 -0.406 0.000 1.057 43 Y CB 1.144 39.091 38.460 -0.855 0.000 1.220 43 Y HN 0.255 nan 8.280 nan 0.000 0.440 44 E N 6.508 126.437 120.200 -0.451 0.000 2.292 44 E HA 0.537 4.888 4.350 0.003 0.000 0.272 44 E C -1.644 174.614 176.600 -0.570 0.000 0.881 44 E CA -0.714 55.393 56.400 -0.489 0.000 0.754 44 E CB 1.557 31.083 29.700 -0.291 0.000 1.201 44 E HN 0.723 nan 8.360 nan 0.000 0.425 45 I N 4.341 124.601 120.570 -0.517 0.000 2.328 45 I HA 0.259 4.431 4.170 0.003 0.000 0.287 45 I C -0.684 175.295 176.117 -0.231 0.000 1.012 45 I CA -0.843 60.243 61.300 -0.357 0.000 1.195 45 I CB 1.501 39.323 38.000 -0.297 0.000 1.350 45 I HN 0.222 nan 8.210 nan 0.000 0.464 46 V N 5.120 124.890 119.914 -0.240 0.000 2.370 46 V HA 0.209 4.330 4.120 0.003 0.000 0.283 46 V C -0.081 176.085 176.094 0.120 0.000 1.023 46 V CA -0.608 61.620 62.300 -0.120 0.000 0.857 46 V CB 1.697 33.297 31.823 -0.372 0.000 0.985 46 V HN 0.594 nan 8.190 nan 0.000 0.443 47 D N 4.143 124.646 120.400 0.171 0.000 2.316 47 D HA 0.186 4.827 4.640 0.003 0.000 0.245 47 D C 1.174 177.671 176.300 0.329 0.000 1.171 47 D CA -0.422 53.710 54.000 0.221 0.000 0.856 47 D CB 1.305 42.204 40.800 0.165 0.000 1.090 47 D HN 0.593 nan 8.370 nan 0.000 0.476 48 I N 0.969 121.754 120.570 0.358 0.000 3.176 48 I HA -0.047 4.125 4.170 0.003 0.000 0.275 48 I C 1.931 178.170 176.117 0.204 0.000 1.298 48 I CA 0.603 62.125 61.300 0.370 0.000 1.445 48 I CB -0.460 37.767 38.000 0.379 0.000 1.075 48 I HN 0.219 nan 8.210 nan 0.000 0.482 49 K N 1.548 122.053 120.400 0.174 0.000 2.362 49 K HA -0.093 4.229 4.320 0.003 0.000 0.200 49 K C 1.696 178.335 176.600 0.066 0.000 1.046 49 K CA 1.629 57.977 56.287 0.101 0.000 0.952 49 K CB -1.144 31.407 32.500 0.086 0.000 0.753 49 K HN 0.702 nan 8.250 nan 0.000 0.466 50 E N -1.616 118.655 120.200 0.119 0.000 2.333 50 E HA -0.007 4.345 4.350 0.003 0.000 0.198 50 E C -0.205 176.362 176.600 -0.055 0.000 1.007 50 E CA 0.247 56.713 56.400 0.110 0.000 0.845 50 E CB -0.157 29.732 29.700 0.314 0.000 0.766 50 E HN 0.627 nan 8.360 nan 0.000 0.507 51 F N 0.979 120.686 119.950 -0.404 0.000 2.482 51 F HA 0.366 4.893 4.527 0.001 0.000 0.331 51 F C -0.619 174.999 175.800 -0.305 0.000 1.115 51 F CA -0.810 56.828 58.000 -0.604 0.000 0.955 51 F CB 1.088 39.349 39.000 -1.231 0.000 1.136 51 F HN -0.436 nan 8.300 nan 0.000 0.452 52 K N 6.667 126.576 120.400 -0.818 0.000 2.371 52 K HA 0.480 4.801 4.320 0.003 0.000 0.251 52 K C -2.733 173.419 176.600 -0.746 0.000 0.934 52 K CA -1.942 54.039 56.287 -0.509 0.000 0.798 52 K CB 2.230 34.557 32.500 -0.288 0.000 1.204 52 K HN 0.341 nan 8.250 nan 0.000 0.427 53 P HA 0.093 nan 4.420 nan 0.000 0.284 53 P C 0.078 177.477 177.300 0.165 0.000 1.253 53 P CA -0.219 62.873 63.100 -0.012 0.000 0.800 53 P CB 1.291 33.006 31.700 0.025 0.000 0.961 54 E N 2.643 122.909 120.200 0.110 0.000 2.097 54 E HA -0.271 4.081 4.350 0.003 0.000 0.196 54 E C 1.457 178.119 176.600 0.103 0.000 1.000 54 E CA 1.660 58.135 56.400 0.126 0.000 0.804 54 E CB -0.072 29.681 29.700 0.089 0.000 0.740 54 E HN 0.442 nan 8.360 nan 0.000 0.454 55 N N 0.568 119.320 118.700 0.087 0.000 2.244 55 N HA -0.205 4.536 4.740 0.003 0.000 0.183 55 N C 1.452 177.002 175.510 0.065 0.000 1.016 55 N CA 1.264 54.356 53.050 0.069 0.000 0.866 55 N CB -0.471 38.049 38.487 0.055 0.000 0.980 55 N HN 0.333 nan 8.380 nan 0.000 0.430 56 E N 0.328 120.593 120.200 0.108 0.000 2.051 56 E HA -0.133 4.219 4.350 0.003 0.000 0.192 56 E C 1.951 178.525 176.600 -0.044 0.000 0.991 56 E CA 0.812 57.275 56.400 0.106 0.000 0.799 56 E CB -0.110 29.746 29.700 0.261 0.000 0.748 56 E HN 0.194 nan 8.360 nan 0.000 0.449 57 L N 1.255 122.377 121.223 -0.169 0.000 2.056 57 L HA -0.139 4.202 4.340 0.003 0.000 0.207 57 L C 2.057 178.662 176.870 -0.442 0.000 1.078 57 L CA 1.611 56.110 54.840 -0.568 0.000 0.749 57 L CB -0.172 41.426 42.059 -0.769 0.000 0.901 57 L HN -0.063 nan 8.230 nan 0.000 0.433 58 R N 0.072 120.496 120.500 -0.126 0.000 2.081 58 R HA -0.123 4.219 4.340 0.003 0.000 0.235 58 R C 1.908 178.245 176.300 0.061 0.000 1.131 58 R CA 1.463 57.601 56.100 0.063 0.000 0.960 58 R CB -1.190 29.179 30.300 0.115 0.000 0.856 58 R HN 0.452 nan 8.270 nan 0.000 0.436 59 D N -0.045 120.372 120.400 0.029 0.000 2.117 59 D HA -0.176 4.466 4.640 0.003 0.000 0.197 59 D C 1.777 178.103 176.300 0.043 0.000 0.987 59 D CA 0.977 55.002 54.000 0.043 0.000 0.829 59 D CB -0.395 40.434 40.800 0.048 0.000 0.961 59 D HN 0.219 nan 8.370 nan 0.000 0.460 60 Y N 0.558 120.784 120.300 -0.123 0.000 2.181 60 Y HA -0.223 4.329 4.550 0.003 0.000 0.288 60 Y C 1.979 177.867 175.900 -0.020 0.000 1.146 60 Y CA 1.246 59.264 58.100 -0.136 0.000 1.164 60 Y CB -0.409 37.880 38.460 -0.286 0.000 0.982 60 Y HN -0.182 nan 8.280 nan 0.000 0.515 61 F N 0.947 120.825 119.950 -0.120 0.000 2.134 61 F HA -0.177 4.353 4.527 0.004 0.000 0.299 61 F C 2.599 178.298 175.800 -0.167 0.000 1.097 61 F CA 1.705 59.611 58.000 -0.158 0.000 1.264 61 F CB -1.214 37.757 39.000 -0.048 0.000 1.001 61 F HN 0.210 nan 8.300 nan 0.000 0.479 62 E N -0.291 119.966 120.200 0.096 0.000 2.085 62 E HA -0.247 4.104 4.350 0.003 0.000 0.194 62 E C 2.169 178.743 176.600 -0.044 0.000 0.994 62 E CA 1.329 57.740 56.400 0.019 0.000 0.801 62 E CB 0.011 29.728 29.700 0.028 0.000 0.743 62 E HN 0.301 nan 8.360 nan 0.000 0.453 63 Q N -0.096 119.648 119.800 -0.093 0.000 2.119 63 Q HA -0.119 4.223 4.340 0.003 0.000 0.201 63 Q C 2.320 178.230 176.000 -0.151 0.000 0.972 63 Q CA 1.485 57.219 55.803 -0.115 0.000 0.847 63 Q CB 0.045 28.712 28.738 -0.118 0.000 0.903 63 Q HN 0.611 nan 8.270 nan 0.000 0.433 64 I N -3.511 116.915 120.570 -0.239 0.000 4.139 64 I HA 0.175 4.347 4.170 0.003 0.000 0.335 64 I C 1.321 177.381 176.117 -0.095 0.000 1.327 64 I CA 0.773 61.965 61.300 -0.180 0.000 1.112 64 I CB 0.513 38.340 38.000 -0.288 0.000 1.058 64 I HN -0.071 nan 8.210 nan 0.000 0.396 65 T N -3.530 110.963 114.554 -0.101 0.000 3.043 65 T HA 0.437 4.789 4.350 0.003 0.000 0.272 65 T C 1.565 176.186 174.700 -0.132 0.000 0.990 65 T CA 0.439 62.449 62.100 -0.150 0.000 0.897 65 T CB 0.454 69.184 68.868 -0.230 0.000 1.111 65 T HN 0.641 nan 8.240 nan 0.000 0.529 66 G N 0.312 109.058 108.800 -0.089 0.000 2.189 66 G HA2 0.095 4.056 3.960 0.003 0.000 0.267 66 G HA3 0.095 4.056 3.960 0.003 0.000 0.267 66 G C 0.464 175.328 174.900 -0.060 0.000 0.975 66 G CA -0.069 44.988 45.100 -0.072 0.000 0.644 66 G HN 1.446 nan 8.290 nan 0.000 0.537 67 G N -1.981 106.784 108.800 -0.058 0.000 2.660 67 G HA2 0.623 4.584 3.960 0.003 0.000 0.290 67 G HA3 0.623 4.584 3.960 0.003 0.000 0.290 67 G C 0.073 174.977 174.900 0.007 0.000 1.432 67 G CA 0.246 45.325 45.100 -0.035 0.000 0.807 67 G HN 0.169 nan 8.290 nan 0.000 0.485 68 K N -0.773 119.652 120.400 0.041 0.000 2.399 68 K HA 0.121 4.442 4.320 0.003 0.000 0.196 68 K C 0.947 177.609 176.600 0.103 0.000 1.103 68 K CA 0.451 56.810 56.287 0.121 0.000 0.986 68 K CB 0.698 33.262 32.500 0.106 0.000 0.952 68 K HN 0.647 nan 8.250 nan 0.000 0.541 69 T N 0.885 115.463 114.554 0.040 0.000 2.851 69 T HA 0.256 4.608 4.350 0.003 0.000 0.298 69 T C 0.541 175.253 174.700 0.021 0.000 0.977 69 T CA -0.875 61.256 62.100 0.052 0.000 1.126 69 T CB 0.955 69.850 68.868 0.046 0.000 0.916 69 T HN -0.041 nan 8.240 nan 0.000 0.529 70 V N 1.049 121.005 119.914 0.069 0.000 2.775 70 V HA 0.566 4.687 4.120 0.003 0.000 0.299 70 V C -2.152 173.997 176.094 0.091 0.000 1.062 70 V CA -2.107 60.232 62.300 0.065 0.000 1.063 70 V CB 0.067 31.968 31.823 0.130 0.000 0.994 70 V HN 0.849 nan 8.190 nan 0.000 0.483 71 P HA 0.436 nan 4.420 nan 0.000 0.281 71 P C -1.148 176.133 177.300 -0.032 0.000 1.249 71 P CA -0.483 62.658 63.100 0.068 0.000 0.810 71 P CB 0.932 32.696 31.700 0.107 0.000 1.008 72 R N 2.397 122.850 120.500 -0.079 0.000 2.387 72 R HA 0.580 4.921 4.340 0.003 0.000 0.314 72 R C -0.103 176.177 176.300 -0.033 0.000 0.958 72 R CA -0.825 55.125 56.100 -0.251 0.000 0.846 72 R CB 0.560 30.425 30.300 -0.725 0.000 1.147 72 R HN 0.529 nan 8.270 nan 0.000 0.447 73 I N 3.503 123.927 120.570 -0.243 0.000 2.404 73 I HA 0.418 4.589 4.170 0.003 0.000 0.293 73 I C -0.573 175.304 176.117 -0.400 0.000 0.992 73 I CA -0.626 60.586 61.300 -0.147 0.000 1.149 73 I CB 1.100 38.986 38.000 -0.190 0.000 1.315 73 I HN 0.303 nan 8.210 nan 0.000 0.446 74 F N 5.621 125.609 119.950 0.063 0.000 2.493 74 F HA 0.490 5.019 4.527 0.003 0.000 0.329 74 F C -0.548 175.433 175.800 0.301 0.000 1.126 74 F CA -0.557 57.510 58.000 0.113 0.000 0.937 74 F CB 1.375 40.491 39.000 0.194 0.000 1.146 74 F HN 0.173 nan 8.300 nan 0.000 0.442 75 F N 2.685 122.730 119.950 0.159 0.000 2.332 75 F HA 0.584 5.112 4.527 0.002 0.000 0.368 75 F C 0.846 176.718 175.800 0.119 0.000 1.110 75 F CA -1.175 56.885 58.000 0.101 0.000 1.087 75 F CB 0.599 39.620 39.000 0.035 0.000 1.235 75 F HN 0.736 nan 8.300 nan 0.000 0.470 76 G N 4.595 113.558 108.800 0.271 0.000 2.547 76 G HA2 -0.305 3.657 3.960 0.003 0.000 0.271 76 G HA3 -0.305 3.657 3.960 0.003 0.000 0.271 76 G C 0.979 176.013 174.900 0.223 0.000 1.209 76 G CA -0.069 45.143 45.100 0.186 0.000 0.959 76 G HN 0.514 nan 8.290 nan 0.000 0.563 77 K N 0.672 121.182 120.400 0.183 0.000 2.487 77 K HA 0.130 4.452 4.320 0.003 0.000 0.192 77 K C 0.679 177.469 176.600 0.317 0.000 1.027 77 K CA 0.797 57.200 56.287 0.193 0.000 1.054 77 K CB 0.182 32.753 32.500 0.118 0.000 0.824 77 K HN 0.388 nan 8.250 nan 0.000 0.510 78 T N 1.245 115.984 114.554 0.308 0.000 2.767 78 T HA 0.088 4.440 4.350 0.003 0.000 0.284 78 T C -0.224 174.561 174.700 0.140 0.000 0.973 78 T CA -0.285 61.951 62.100 0.226 0.000 0.996 78 T CB 1.801 70.744 68.868 0.126 0.000 0.927 78 T HN -0.029 nan 8.240 nan 0.000 0.456 79 S N 2.380 118.041 115.700 -0.066 0.000 2.531 79 S HA 0.157 4.629 4.470 0.003 0.000 0.279 79 S C 1.118 175.477 174.600 -0.402 0.000 1.305 79 S CA -0.617 57.238 58.200 -0.575 0.000 1.058 79 S CB -0.051 62.751 63.200 -0.663 0.000 0.899 79 S HN 0.517 nan 8.310 nan 0.000 0.493 80 I N 4.708 124.965 120.570 -0.521 0.000 3.226 80 I HA 0.283 4.455 4.170 0.003 0.000 0.277 80 I C 1.572 177.462 176.117 -0.377 0.000 1.243 80 I CA 1.418 62.438 61.300 -0.467 0.000 1.459 80 I CB -0.586 36.946 38.000 -0.780 0.000 1.093 80 I HN 1.081 nan 8.210 nan 0.000 0.453 81 G N -0.624 107.924 108.800 -0.420 0.000 2.715 81 G HA2 0.003 3.965 3.960 0.003 0.000 0.221 81 G HA3 0.003 3.965 3.960 0.003 0.000 0.221 81 G C 0.305 175.023 174.900 -0.304 0.000 1.204 81 G CA -0.385 44.517 45.100 -0.329 0.000 1.063 81 G HN 0.620 nan 8.290 nan 0.000 0.586 82 G N -2.369 106.302 108.800 -0.215 0.000 3.209 82 G HA2 0.608 4.570 3.960 0.003 0.000 0.236 82 G HA3 0.608 4.570 3.960 0.003 0.000 0.236 82 G C 0.530 175.383 174.900 -0.078 0.000 1.329 82 G CA 0.573 45.594 45.100 -0.132 0.000 1.015 82 G HN 1.258 nan 8.290 nan 0.000 0.571 83 Y N 0.750 120.976 120.300 -0.124 0.000 2.128 83 Y HA -0.160 4.391 4.550 0.002 0.000 0.284 83 Y C 2.982 178.807 175.900 -0.124 0.000 1.154 83 Y CA 2.572 60.615 58.100 -0.095 0.000 1.149 83 Y CB -0.476 37.933 38.460 -0.086 0.000 0.976 83 Y HN 0.277 nan 8.280 nan 0.000 0.505 84 S N 0.535 116.015 115.700 -0.366 0.000 2.383 84 S HA -0.225 4.247 4.470 0.003 0.000 0.229 84 S C 1.635 176.036 174.600 -0.333 0.000 1.030 84 S CA 1.494 59.440 58.200 -0.423 0.000 1.002 84 S CB -0.451 62.598 63.200 -0.252 0.000 0.829 84 S HN 0.608 nan 8.310 nan 0.000 0.467 85 D N 1.081 121.329 120.400 -0.254 0.000 2.097 85 D HA -0.070 4.572 4.640 0.003 0.000 0.195 85 D C 1.987 178.162 176.300 -0.209 0.000 0.989 85 D CA 0.813 54.683 54.000 -0.217 0.000 0.827 85 D CB -0.313 40.355 40.800 -0.220 0.000 0.966 85 D HN 0.236 nan 8.370 nan 0.000 0.456 86 L N 1.137 122.233 121.223 -0.212 0.000 2.046 86 L HA -0.128 4.213 4.340 0.003 0.000 0.208 86 L C 2.236 179.022 176.870 -0.140 0.000 1.077 86 L CA 1.249 56.013 54.840 -0.127 0.000 0.747 86 L CB -0.679 41.361 42.059 -0.031 0.000 0.896 86 L HN -0.017 nan 8.230 nan 0.000 0.432 87 L N -0.281 120.750 121.223 -0.319 0.000 2.046 87 L HA -0.203 4.139 4.340 0.003 0.000 0.208 87 L C 2.481 179.248 176.870 -0.171 0.000 1.077 87 L CA 2.182 56.837 54.840 -0.307 0.000 0.747 87 L CB -0.788 40.896 42.059 -0.624 0.000 0.896 87 L HN 0.562 nan 8.230 nan 0.000 0.432 88 E N -0.168 119.926 120.200 -0.175 0.000 2.077 88 E HA -0.256 4.095 4.350 0.003 0.000 0.193 88 E C 2.189 178.751 176.600 -0.063 0.000 0.989 88 E CA 1.985 58.319 56.400 -0.110 0.000 0.800 88 E CB -0.303 29.329 29.700 -0.114 0.000 0.746 88 E HN 0.664 nan 8.360 nan 0.000 0.452 89 I N 1.095 121.633 120.570 -0.053 0.000 2.226 89 I HA -0.233 3.939 4.170 0.003 0.000 0.245 89 I C 2.292 178.423 176.117 0.023 0.000 1.100 89 I CA 1.444 62.741 61.300 -0.006 0.000 1.374 89 I CB -0.302 37.712 38.000 0.022 0.000 1.057 89 I HN 0.213 nan 8.210 nan 0.000 0.413 90 D N 1.065 121.483 120.400 0.029 0.000 2.097 90 D HA -0.198 4.444 4.640 0.003 0.000 0.195 90 D C 1.908 178.230 176.300 0.036 0.000 0.989 90 D CA 1.430 55.468 54.000 0.063 0.000 0.827 90 D CB -0.071 40.775 40.800 0.076 0.000 0.966 90 D HN 0.145 nan 8.370 nan 0.000 0.456 91 N N -0.250 118.452 118.700 0.004 0.000 2.149 91 N HA -0.129 4.613 4.740 0.003 0.000 0.188 91 N C 1.534 177.046 175.510 0.003 0.000 1.019 91 N CA 0.923 53.972 53.050 -0.001 0.000 0.857 91 N CB -0.288 38.186 38.487 -0.021 0.000 0.997 91 N HN 0.431 nan 8.380 nan 0.000 0.426 92 M N -0.051 119.550 119.600 0.001 0.000 2.618 92 M HA 0.059 4.540 4.480 0.003 0.000 0.240 92 M C -0.107 176.201 176.300 0.013 0.000 1.123 92 M CA 0.139 55.441 55.300 0.002 0.000 1.060 92 M CB -0.052 32.546 32.600 -0.003 0.000 1.535 92 M HN -0.138 nan 8.290 nan 0.000 0.507 93 D N 0.880 121.295 120.400 0.026 0.000 2.751 93 D HA -0.204 4.438 4.640 0.003 0.000 0.233 93 D C 0.675 176.997 176.300 0.036 0.000 1.149 93 D CA 0.869 54.892 54.000 0.040 0.000 0.682 93 D CB -0.473 40.345 40.800 0.030 0.000 1.068 93 D HN 0.539 nan 8.370 nan 0.000 0.429 94 A N -0.851 121.989 122.820 0.032 0.000 2.220 94 A HA 0.195 4.517 4.320 0.003 0.000 0.211 94 A C 1.898 179.492 177.584 0.016 0.000 1.176 94 A CA 0.584 52.634 52.037 0.021 0.000 0.834 94 A CB 0.013 19.023 19.000 0.018 0.000 0.868 94 A HN 0.330 nan 8.150 nan 0.000 0.488 95 L N 0.324 121.566 121.223 0.032 0.000 2.027 95 L HA 0.034 4.375 4.340 0.003 0.000 0.206 95 L C 2.304 179.058 176.870 -0.194 0.000 1.074 95 L CA 2.391 57.217 54.840 -0.023 0.000 0.745 95 L CB -1.048 41.046 42.059 0.058 0.000 0.898 95 L HN 0.282 nan 8.230 nan 0.000 0.433 96 G N -1.080 107.666 108.800 -0.089 0.000 2.440 96 G HA2 -0.286 3.675 3.960 0.003 0.000 0.218 96 G HA3 -0.286 3.675 3.960 0.003 0.000 0.218 96 G C 1.295 176.109 174.900 -0.144 0.000 1.154 96 G CA 0.908 45.927 45.100 -0.135 0.000 0.767 96 G HN 0.426 nan 8.290 nan 0.000 0.552 97 D N 0.482 120.838 120.400 -0.073 0.000 2.144 97 D HA -0.056 4.586 4.640 0.003 0.000 0.199 97 D C 2.551 178.798 176.300 -0.089 0.000 0.984 97 D CA 0.454 54.417 54.000 -0.062 0.000 0.834 97 D CB -0.115 40.669 40.800 -0.027 0.000 0.955 97 D HN 0.378 nan 8.370 nan 0.000 0.465 98 I N 0.509 121.018 120.570 -0.102 0.000 2.163 98 I HA -0.223 3.949 4.170 0.003 0.000 0.240 98 I C 2.415 178.405 176.117 -0.212 0.000 1.081 98 I CA 0.667 61.906 61.300 -0.102 0.000 1.353 98 I CB -0.155 37.828 38.000 -0.029 0.000 1.054 98 I HN -0.036 nan 8.210 nan 0.000 0.407 99 L N -0.217 120.799 121.223 -0.346 0.000 2.079 99 L HA -0.215 4.127 4.340 0.003 0.000 0.210 99 L C 2.692 179.414 176.870 -0.247 0.000 1.081 99 L CA 1.147 55.744 54.840 -0.405 0.000 0.752 99 L CB -0.646 41.059 42.059 -0.589 0.000 0.896 99 L HN 0.190 nan 8.230 nan 0.000 0.433 100 S N -0.544 115.037 115.700 -0.198 0.000 2.356 100 S HA -0.177 4.294 4.470 0.003 0.000 0.223 100 S C 2.226 176.773 174.600 -0.088 0.000 1.032 100 S CA 1.651 59.779 58.200 -0.121 0.000 1.005 100 S CB -0.121 63.027 63.200 -0.087 0.000 0.867 100 S HN 0.367 nan 8.310 nan 0.000 0.449 101 S N 1.833 117.483 115.700 -0.083 0.000 2.382 101 S HA -0.054 4.417 4.470 0.003 0.000 0.228 101 S C 1.791 176.363 174.600 -0.046 0.000 1.027 101 S CA 1.349 59.519 58.200 -0.051 0.000 0.991 101 S CB -0.506 62.672 63.200 -0.037 0.000 0.823 101 S HN 0.745 nan 8.310 nan 0.000 0.469 102 I N -1.057 119.471 120.570 -0.070 0.000 3.564 102 I HA 0.354 4.526 4.170 0.003 0.000 0.294 102 I C 1.215 177.309 176.117 -0.038 0.000 1.289 102 I CA 0.452 61.723 61.300 -0.049 0.000 1.325 102 I CB -0.800 37.162 38.000 -0.063 0.000 1.039 102 I HN 0.286 nan 8.210 nan 0.000 0.474 103 G N 1.912 110.685 108.800 -0.045 0.000 2.147 103 G HA2 -0.270 3.692 3.960 0.003 0.000 0.244 103 G HA3 -0.270 3.692 3.960 0.003 0.000 0.244 103 G C 0.664 175.561 174.900 -0.005 0.000 1.005 103 G CA 0.482 45.568 45.100 -0.023 0.000 0.713 103 G HN 0.764 nan 8.290 nan 0.000 0.515 104 V N -2.537 117.372 119.914 -0.007 0.000 3.471 104 V HA 0.537 4.658 4.120 0.003 0.000 0.258 104 V C 1.367 177.516 176.094 0.092 0.000 1.192 104 V CA 0.457 62.806 62.300 0.081 0.000 1.116 104 V CB -0.061 31.841 31.823 0.133 0.000 0.792 104 V HN 0.365 nan 8.190 nan 0.000 0.459 105 L N 1.685 122.880 121.223 -0.047 0.000 2.371 105 L HA 0.423 4.764 4.340 0.003 0.000 0.272 105 L C 0.801 177.637 176.870 -0.057 0.000 1.124 105 L CA -0.406 54.355 54.840 -0.131 0.000 0.816 105 L CB 0.693 42.648 42.059 -0.174 0.000 1.129 105 L HN 0.159 nan 8.230 nan 0.000 0.448 106 R N 1.128 121.593 120.500 -0.058 0.000 2.640 106 R HA 0.143 4.485 4.340 0.003 0.000 0.270 106 R C -0.037 176.245 176.300 -0.030 0.000 1.024 106 R CA 0.374 56.461 56.100 -0.022 0.000 1.085 106 R CB 0.603 30.893 30.300 -0.016 0.000 0.963 106 R HN 0.820 nan 8.270 nan 0.000 0.426 107 T N 0.000 114.544 114.554 -0.016 0.000 3.816 107 T HA 0.000 4.352 4.350 0.003 0.000 0.228 107 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 107 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658