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 2fch_1_F DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRSIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 0.000 176.316 176.300 0.027 0.000 2.045 2 D CA 0.000 54.024 54.000 0.040 0.000 0.868 2 D CB 0.000 40.809 40.800 0.016 0.000 0.688 3 K N 0.550 120.954 120.400 0.008 0.000 2.402 3 K HA 0.309 4.629 4.320 -0.001 0.000 0.204 3 K C 0.475 177.050 176.600 -0.043 0.000 1.056 3 K CA -0.303 55.979 56.287 -0.009 0.000 1.069 3 K CB 1.671 34.166 32.500 -0.008 0.000 0.888 3 K HN 0.121 nan 8.250 nan 0.000 0.546 4 I N 2.639 123.161 120.570 -0.081 0.000 2.588 4 I HA 0.021 4.190 4.170 -0.001 0.000 0.283 4 I C 0.315 176.283 176.117 -0.249 0.000 1.119 4 I CA -0.236 60.935 61.300 -0.216 0.000 1.419 4 I CB 0.196 37.967 38.000 -0.383 0.000 1.394 4 I HN -0.035 nan 8.210 nan 0.000 0.562 5 I N 6.556 126.991 120.570 -0.226 0.000 2.352 5 I HA 0.108 4.277 4.170 -0.001 0.000 0.290 5 I C 0.225 176.198 176.117 -0.240 0.000 1.036 5 I CA -0.495 60.718 61.300 -0.145 0.000 1.336 5 I CB -0.270 37.673 38.000 -0.096 0.000 1.407 5 I HN 0.392 nan 8.210 nan 0.000 0.497 6 H N 6.313 125.383 119.070 0.001 0.000 2.761 6 H HA 0.425 4.980 4.556 -0.001 0.000 0.284 6 H C -0.073 175.279 175.328 0.040 0.000 1.105 6 H CA -0.347 55.724 56.048 0.038 0.000 1.352 6 H CB 0.405 30.200 29.762 0.055 0.000 1.423 6 H HN 0.399 nan 8.280 nan 0.000 0.464 7 L N 2.402 123.687 121.223 0.104 0.000 2.439 7 L HA 0.360 4.700 4.340 -0.001 0.000 0.261 7 L C 1.047 177.990 176.870 0.120 0.000 1.153 7 L CA -0.512 54.384 54.840 0.093 0.000 0.808 7 L CB 0.867 42.981 42.059 0.092 0.000 1.126 7 L HN 0.652 nan 8.230 nan 0.000 0.460 8 T N -4.037 110.584 114.554 0.113 0.000 2.905 8 T HA 0.269 4.619 4.350 -0.001 0.000 0.283 8 T C 0.452 175.227 174.700 0.124 0.000 1.031 8 T CA -0.751 61.408 62.100 0.098 0.000 1.002 8 T CB 1.488 70.400 68.868 0.073 0.000 1.200 8 T HN 0.447 nan 8.240 nan 0.000 0.560 9 D N 0.236 120.689 120.400 0.088 0.000 2.178 9 D HA -0.042 4.598 4.640 -0.001 0.000 0.202 9 D C 1.426 177.792 176.300 0.110 0.000 0.974 9 D CA 1.042 55.093 54.000 0.085 0.000 0.841 9 D CB -0.141 40.684 40.800 0.042 0.000 0.953 9 D HN 0.526 nan 8.370 nan 0.000 0.478 10 D N -0.486 119.967 120.400 0.088 0.000 2.162 10 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 10 D C 2.103 178.457 176.300 0.090 0.000 0.967 10 D CA 0.956 55.002 54.000 0.078 0.000 0.840 10 D CB -0.153 40.678 40.800 0.052 0.000 0.972 10 D HN 0.200 nan 8.370 nan 0.000 0.482 11 S N -0.516 115.241 115.700 0.094 0.000 2.496 11 S HA -0.050 4.419 4.470 -0.001 0.000 0.224 11 S C 1.916 176.555 174.600 0.065 0.000 0.996 11 S CA -0.272 57.966 58.200 0.063 0.000 0.927 11 S CB -0.573 62.653 63.200 0.043 0.000 0.774 11 S HN 0.156 nan 8.310 nan 0.000 0.524 12 F N 3.317 123.259 119.950 -0.014 0.000 2.087 12 F HA -0.215 4.311 4.527 -0.000 0.000 0.299 12 F C 2.249 178.013 175.800 -0.060 0.000 1.100 12 F CA 2.268 60.246 58.000 -0.037 0.000 1.226 12 F CB -0.484 38.523 39.000 0.012 0.000 0.983 12 F HN 0.273 nan 8.300 nan 0.000 0.479 13 D N -0.900 119.577 120.400 0.127 0.000 2.084 13 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 13 D C 2.043 178.287 176.300 -0.092 0.000 0.990 13 D CA 2.068 56.088 54.000 0.033 0.000 0.826 13 D CB -0.120 40.741 40.800 0.101 0.000 0.971 13 D HN 0.311 nan 8.370 nan 0.000 0.453 14 T N 0.916 115.434 114.554 -0.059 0.000 2.652 14 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 14 T C 1.262 175.883 174.700 -0.132 0.000 1.039 14 T CA 1.579 63.636 62.100 -0.072 0.000 1.153 14 T CB -0.316 68.530 68.868 -0.037 0.000 0.863 14 T HN 0.140 nan 8.240 nan 0.000 0.428 15 D N 0.043 120.339 120.400 -0.173 0.000 2.224 15 D HA 0.027 4.667 4.640 -0.001 0.000 0.205 15 D C 1.926 178.031 176.300 -0.325 0.000 0.965 15 D CA 0.508 54.383 54.000 -0.208 0.000 0.852 15 D CB 0.015 40.707 40.800 -0.180 0.000 0.947 15 D HN 0.290 nan 8.370 nan 0.000 0.494 16 V N -0.317 119.285 119.914 -0.521 0.000 3.001 16 V HA 0.066 4.185 4.120 -0.001 0.000 0.228 16 V C 2.242 177.973 176.094 -0.605 0.000 1.204 16 V CA 0.029 61.888 62.300 -0.735 0.000 1.247 16 V CB -0.147 30.803 31.823 -1.455 0.000 1.093 16 V HN 0.038 nan 8.190 nan 0.000 0.504 17 L N 0.134 121.028 121.223 -0.548 0.000 2.275 17 L HA -0.015 4.325 4.340 -0.001 0.000 0.215 17 L C 2.076 178.869 176.870 -0.129 0.000 1.119 17 L CA 1.149 55.829 54.840 -0.266 0.000 0.790 17 L CB -0.391 41.613 42.059 -0.091 0.000 0.919 17 L HN 0.296 nan 8.230 nan 0.000 0.443 18 K N 0.003 120.321 120.400 -0.137 0.000 2.355 18 K HA 0.294 4.613 4.320 -0.001 0.000 0.198 18 K C 0.636 177.193 176.600 -0.072 0.000 1.039 18 K CA 0.068 56.310 56.287 -0.074 0.000 1.075 18 K CB 0.529 32.995 32.500 -0.056 0.000 0.870 18 K HN 0.075 nan 8.250 nan 0.000 0.540 19 A N 2.777 125.534 122.820 -0.105 0.000 2.462 19 A HA 0.139 4.459 4.320 -0.001 0.000 0.243 19 A C -0.370 177.187 177.584 -0.046 0.000 1.076 19 A CA -0.332 51.656 52.037 -0.081 0.000 0.773 19 A CB -0.086 18.849 19.000 -0.108 0.000 1.010 19 A HN 0.268 nan 8.150 nan 0.000 0.493 20 D N 0.797 121.179 120.400 -0.030 0.000 2.313 20 D HA 0.523 5.163 4.640 -0.001 0.000 0.247 20 D C 0.563 176.856 176.300 -0.011 0.000 1.094 20 D CA 0.571 54.563 54.000 -0.014 0.000 0.925 20 D CB 0.615 41.410 40.800 -0.008 0.000 1.188 20 D HN 1.370 nan 8.370 nan 0.000 0.430 21 G N -0.323 108.478 108.800 0.001 0.000 2.758 21 G HA2 0.371 4.331 3.960 -0.001 0.000 0.686 21 G HA3 0.371 4.331 3.960 -0.001 0.000 0.686 21 G C -0.221 174.686 174.900 0.012 0.000 1.389 21 G CA -0.590 44.514 45.100 0.007 0.000 0.845 21 G HN 1.063 nan 8.290 nan 0.000 0.572 22 A N 0.894 123.726 122.820 0.020 0.000 2.401 22 A HA 0.648 4.968 4.320 -0.001 0.000 0.259 22 A C 0.512 178.109 177.584 0.022 0.000 1.103 22 A CA -0.005 52.050 52.037 0.031 0.000 0.789 22 A CB 0.142 19.156 19.000 0.023 0.000 1.035 22 A HN 1.285 nan 8.150 nan 0.000 0.491 23 I N 2.915 123.516 120.570 0.051 0.000 2.436 23 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 23 I C -0.784 175.384 176.117 0.084 0.000 1.010 23 I CA -0.633 60.684 61.300 0.029 0.000 1.098 23 I CB 1.173 39.152 38.000 -0.036 0.000 1.266 23 I HN 0.544 nan 8.210 nan 0.000 0.434 24 L N 7.802 129.040 121.223 0.025 0.000 2.265 24 L HA 0.548 4.887 4.340 -0.001 0.000 0.289 24 L C -0.647 176.225 176.870 0.005 0.000 1.033 24 L CA -0.261 54.598 54.840 0.031 0.000 0.814 24 L CB 1.414 43.461 42.059 -0.021 0.000 1.203 24 L HN 0.343 nan 8.230 nan 0.000 0.423 25 V N 4.027 123.974 119.914 0.055 0.000 2.417 25 V HA 0.376 4.496 4.120 -0.001 0.000 0.291 25 V C -0.667 175.391 176.094 -0.060 0.000 1.024 25 V CA -0.686 61.595 62.300 -0.031 0.000 0.861 25 V CB 1.578 33.406 31.823 0.010 0.000 0.985 25 V HN 0.712 nan 8.190 nan 0.000 0.436 26 D N 3.835 124.161 120.400 -0.123 0.000 2.373 26 D HA 0.394 5.034 4.640 -0.001 0.000 0.227 26 D C -0.788 175.496 176.300 -0.027 0.000 1.091 26 D CA -0.243 53.736 54.000 -0.035 0.000 0.840 26 D CB 0.599 41.358 40.800 -0.068 0.000 1.060 26 D HN 0.268 nan 8.370 nan 0.000 0.502 27 F N 5.134 125.174 119.950 0.150 0.000 2.424 27 F HA 0.412 4.938 4.527 -0.001 0.000 0.356 27 F C 0.292 176.194 175.800 0.170 0.000 1.110 27 F CA -0.424 57.663 58.000 0.145 0.000 1.161 27 F CB 0.581 39.627 39.000 0.076 0.000 1.115 27 F HN 0.311 nan 8.300 nan 0.000 0.507 28 W N 2.403 123.719 121.300 0.026 0.000 3.018 28 W HA 0.885 5.545 4.660 -0.001 0.000 0.352 28 W C -1.972 174.414 176.519 -0.222 0.000 1.230 28 W CA -1.748 55.529 57.345 -0.113 0.000 1.162 28 W CB 1.261 30.653 29.460 -0.112 0.000 1.483 28 W HN 0.711 nan 8.180 nan 0.000 0.584 29 A N 0.478 122.969 122.820 -0.550 0.000 2.601 29 A HA 0.432 4.751 4.320 -0.001 0.000 0.291 29 A C 0.122 177.314 177.584 -0.653 0.000 1.075 29 A CA 0.090 51.515 52.037 -1.021 0.000 0.671 29 A CB 1.673 19.889 19.000 -1.308 0.000 1.277 29 A HN 0.735 nan 8.150 nan 0.000 0.417 30 E N 0.518 120.410 120.200 -0.514 0.000 2.208 30 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 30 E C 1.217 177.810 176.600 -0.012 0.000 0.988 30 E CA 2.189 58.556 56.400 -0.055 0.000 0.828 30 E CB -0.066 29.661 29.700 0.044 0.000 0.763 30 E HN 0.736 nan 8.360 nan 0.000 0.478 31 W N -0.676 120.657 121.300 0.055 0.000 3.292 31 W HA 0.251 4.911 4.660 -0.000 0.000 0.263 31 W C -0.102 176.453 176.519 0.061 0.000 1.318 31 W CA -0.500 56.873 57.345 0.047 0.000 1.663 31 W CB -1.227 28.244 29.460 0.018 0.000 1.114 31 W HN 0.077 nan 8.180 nan 0.000 0.706 32 C N 3.735 122.945 119.300 -0.149 0.000 2.168 32 C HA 0.551 5.010 4.460 -0.001 0.000 0.333 32 C C 2.125 177.135 174.990 0.034 0.000 1.106 32 C CA 0.407 59.365 59.018 -0.101 0.000 1.574 32 C CB -0.578 26.934 27.740 -0.379 0.000 2.055 32 C HN 0.490 nan 8.230 nan 0.000 0.473 33 G N 6.294 115.155 108.800 0.101 0.000 2.480 33 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.216 33 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.216 33 G C -0.569 174.359 174.900 0.047 0.000 1.200 33 G CA 1.136 46.282 45.100 0.076 0.000 0.782 33 G HN 0.611 nan 8.290 nan 0.000 0.554 34 P HA -0.003 nan 4.420 nan 0.000 0.219 34 P C 1.776 179.082 177.300 0.012 0.000 1.146 34 P CA 0.675 63.790 63.100 0.026 0.000 0.808 34 P CB -0.171 31.549 31.700 0.032 0.000 0.779 35 C N -0.084 119.227 119.300 0.018 0.000 2.413 35 C HA -0.145 4.314 4.460 -0.001 0.000 0.277 35 C C 2.401 177.376 174.990 -0.026 0.000 1.265 35 C CA 1.063 60.091 59.018 0.016 0.000 1.752 35 C CB -1.382 26.402 27.740 0.073 0.000 1.998 35 C HN 0.322 nan 8.230 nan 0.000 0.489 36 K N 0.184 120.576 120.400 -0.014 0.000 2.217 36 K HA -0.018 4.302 4.320 -0.001 0.000 0.202 36 K C 1.914 178.488 176.600 -0.043 0.000 1.051 36 K CA 1.115 57.380 56.287 -0.038 0.000 0.952 36 K CB -0.215 32.281 32.500 -0.008 0.000 0.736 36 K HN 0.504 nan 8.250 nan 0.000 0.453 37 M N 0.803 120.387 119.600 -0.026 0.000 2.159 37 M HA -0.129 4.351 4.480 -0.001 0.000 0.263 37 M C 2.204 178.479 176.300 -0.042 0.000 1.063 37 M CA 1.553 56.837 55.300 -0.026 0.000 1.110 37 M CB -0.296 32.295 32.600 -0.014 0.000 1.374 37 M HN 0.250 nan 8.290 nan 0.000 0.411 38 I N -3.171 117.366 120.570 -0.055 0.000 3.603 38 I HA 0.216 4.386 4.170 -0.001 0.000 0.297 38 I C 2.223 178.282 176.117 -0.098 0.000 1.269 38 I CA 0.500 61.758 61.300 -0.071 0.000 1.361 38 I CB -0.382 37.575 38.000 -0.073 0.000 1.063 38 I HN 0.032 nan 8.210 nan 0.000 0.448 39 A N 3.130 125.878 122.820 -0.121 0.000 1.883 39 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 39 A C 0.397 177.905 177.584 -0.125 0.000 1.186 39 A CA 1.928 53.864 52.037 -0.167 0.000 0.624 39 A CB -2.057 16.814 19.000 -0.215 0.000 0.822 39 A HN 0.474 nan 8.150 nan 0.000 0.444 40 P HA -0.053 nan 4.420 nan 0.000 0.222 40 P C 1.440 178.710 177.300 -0.051 0.000 1.153 40 P CA 0.818 63.879 63.100 -0.064 0.000 0.798 40 P CB -0.152 31.520 31.700 -0.047 0.000 0.796 41 I N -0.463 120.076 120.570 -0.052 0.000 2.252 41 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 41 I C 2.594 178.684 176.117 -0.045 0.000 1.102 41 I CA 1.160 62.437 61.300 -0.038 0.000 1.385 41 I CB -0.748 37.228 38.000 -0.039 0.000 1.064 41 I HN -0.170 nan 8.210 nan 0.000 0.414 42 L N 0.198 121.376 121.223 -0.076 0.000 2.127 42 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 42 L C 2.184 179.010 176.870 -0.075 0.000 1.089 42 L CA 1.227 56.013 54.840 -0.090 0.000 0.757 42 L CB -0.629 41.350 42.059 -0.133 0.000 0.899 42 L HN 0.320 nan 8.230 nan 0.000 0.434 43 D N -0.144 120.214 120.400 -0.071 0.000 2.097 43 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 43 D C 2.069 178.358 176.300 -0.017 0.000 0.984 43 D CA 1.142 55.112 54.000 -0.050 0.000 0.826 43 D CB 0.075 40.844 40.800 -0.051 0.000 0.973 43 D HN 0.399 nan 8.370 nan 0.000 0.460 44 E N 0.367 120.563 120.200 -0.007 0.000 2.058 44 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 44 E C 2.263 178.900 176.600 0.063 0.000 0.997 44 E CA 0.531 56.943 56.400 0.019 0.000 0.801 44 E CB 0.052 29.763 29.700 0.019 0.000 0.746 44 E HN 0.219 nan 8.360 nan 0.000 0.450 45 I N 1.259 121.874 120.570 0.076 0.000 2.118 45 I HA -0.281 3.888 4.170 -0.001 0.000 0.241 45 I C 2.571 178.788 176.117 0.165 0.000 1.070 45 I CA 1.366 62.763 61.300 0.162 0.000 1.327 45 I CB -1.663 36.343 38.000 0.010 0.000 1.034 45 I HN 0.027 nan 8.210 nan 0.000 0.405 46 A N 0.624 123.476 122.820 0.052 0.000 1.917 46 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 46 A C 2.010 179.624 177.584 0.050 0.000 1.182 46 A CA 2.216 54.272 52.037 0.032 0.000 0.633 46 A CB -0.692 18.295 19.000 -0.021 0.000 0.819 46 A HN 0.431 nan 8.150 nan 0.000 0.448 47 D N -0.598 119.825 120.400 0.039 0.000 2.117 47 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 47 D C 1.950 178.266 176.300 0.027 0.000 0.982 47 D CA 1.444 55.459 54.000 0.025 0.000 0.828 47 D CB -0.353 40.454 40.800 0.010 0.000 0.967 47 D HN 0.676 nan 8.370 nan 0.000 0.464 48 E N -0.475 119.756 120.200 0.052 0.000 2.112 48 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 48 E C 0.795 177.332 176.600 -0.105 0.000 0.979 48 E CA 0.497 56.882 56.400 -0.025 0.000 0.814 48 E CB 0.005 29.690 29.700 -0.025 0.000 0.762 48 E HN 0.332 nan 8.360 nan 0.000 0.460 49 Y N 1.392 121.685 120.300 -0.011 0.000 2.596 49 Y HA 0.126 4.676 4.550 -0.001 0.000 0.316 49 Y C 0.389 176.281 175.900 -0.012 0.000 1.156 49 Y CA -0.157 57.937 58.100 -0.009 0.000 1.300 49 Y CB -0.060 38.397 38.460 -0.005 0.000 1.130 49 Y HN -0.052 nan 8.280 nan 0.000 0.518 50 Q N 0.231 120.074 119.800 0.071 0.000 2.274 50 Q HA 0.217 4.557 4.340 -0.001 0.000 0.280 50 Q C 1.294 177.309 176.000 0.026 0.000 1.047 50 Q CA 1.155 56.982 55.803 0.039 0.000 0.907 50 Q CB 0.329 29.075 28.738 0.012 0.000 1.171 50 Q HN 0.793 nan 8.270 nan 0.000 0.381 51 G N 3.795 112.612 108.800 0.028 0.000 2.267 51 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.257 51 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.257 51 G C 0.858 175.779 174.900 0.035 0.000 0.998 51 G CA 0.720 45.833 45.100 0.021 0.000 0.620 51 G HN 0.658 nan 8.290 nan 0.000 0.529 52 K N -1.166 119.274 120.400 0.066 0.000 2.168 52 K HA 0.518 4.838 4.320 -0.001 0.000 0.201 52 K C 0.474 177.139 176.600 0.109 0.000 1.049 52 K CA 0.968 57.316 56.287 0.102 0.000 0.974 52 K CB 0.333 32.937 32.500 0.173 0.000 0.792 52 K HN 0.391 nan 8.250 nan 0.000 0.463 53 L N 0.195 121.489 121.223 0.118 0.000 2.472 53 L HA 0.307 4.647 4.340 -0.001 0.000 0.260 53 L C -1.567 175.321 176.870 0.031 0.000 0.963 53 L CA -0.245 54.632 54.840 0.061 0.000 0.829 53 L CB 2.420 44.494 42.059 0.024 0.000 1.348 53 L HN -0.159 nan 8.230 nan 0.000 0.408 54 T N 3.605 118.157 114.554 -0.004 0.000 2.767 54 T HA 0.597 4.947 4.350 -0.001 0.000 0.284 54 T C -0.505 174.164 174.700 -0.051 0.000 0.973 54 T CA -0.362 61.721 62.100 -0.029 0.000 0.996 54 T CB 1.272 70.113 68.868 -0.045 0.000 0.927 54 T HN 0.376 nan 8.240 nan 0.000 0.456 55 V N 2.971 122.845 119.914 -0.067 0.000 2.407 55 V HA 0.753 4.872 4.120 -0.001 0.000 0.278 55 V C 0.259 176.273 176.094 -0.133 0.000 1.037 55 V CA -0.628 61.615 62.300 -0.095 0.000 0.900 55 V CB 0.918 32.682 31.823 -0.098 0.000 0.983 55 V HN 1.094 nan 8.190 nan 0.000 0.459 56 A N 5.331 128.066 122.820 -0.142 0.000 2.454 56 A HA 0.890 5.209 4.320 -0.001 0.000 0.302 56 A C -0.708 176.772 177.584 -0.175 0.000 1.079 56 A CA -0.889 51.044 52.037 -0.173 0.000 0.731 56 A CB 1.725 20.630 19.000 -0.159 0.000 1.299 56 A HN 0.741 nan 8.150 nan 0.000 0.413 57 K N 0.455 120.754 120.400 -0.169 0.000 2.397 57 K HA 0.595 4.915 4.320 -0.001 0.000 0.253 57 K C -1.861 174.797 176.600 0.097 0.000 0.932 57 K CA -0.545 55.712 56.287 -0.050 0.000 0.795 57 K CB 2.327 34.756 32.500 -0.120 0.000 1.159 57 K HN 0.480 nan 8.250 nan 0.000 0.424 58 L N 3.211 124.492 121.223 0.096 0.000 2.349 58 L HA 0.359 4.698 4.340 -0.001 0.000 0.278 58 L C -0.915 175.941 176.870 -0.024 0.000 0.996 58 L CA -0.418 54.447 54.840 0.041 0.000 0.825 58 L CB 1.383 43.353 42.059 -0.147 0.000 1.243 58 L HN 0.546 nan 8.230 nan 0.000 0.412 59 N N 4.627 123.218 118.700 -0.183 0.000 2.408 59 N HA 0.085 4.824 4.740 -0.001 0.000 0.257 59 N C 0.894 176.193 175.510 -0.350 0.000 1.064 59 N CA -0.275 52.346 53.050 -0.715 0.000 0.952 59 N CB 1.034 39.083 38.487 -0.730 0.000 1.093 59 N HN 0.747 nan 8.380 nan 0.000 0.490 60 I N 0.884 121.269 120.570 -0.308 0.000 3.291 60 I HA 0.094 4.263 4.170 -0.001 0.000 0.279 60 I C 0.903 176.995 176.117 -0.042 0.000 1.294 60 I CA 0.569 61.823 61.300 -0.077 0.000 1.428 60 I CB -0.042 37.977 38.000 0.032 0.000 1.070 60 I HN 0.217 nan 8.210 nan 0.000 0.478 61 D N 1.362 121.700 120.400 -0.103 0.000 2.106 61 D HA -0.125 4.515 4.640 -0.001 0.000 0.203 61 D C 2.106 178.389 176.300 -0.029 0.000 0.977 61 D CA 1.463 55.455 54.000 -0.014 0.000 0.844 61 D CB -0.276 40.520 40.800 -0.005 0.000 1.002 61 D HN 0.468 nan 8.370 nan 0.000 0.461 62 Q N 0.005 119.764 119.800 -0.069 0.000 2.297 62 Q HA 0.061 4.401 4.340 -0.001 0.000 0.204 62 Q C -0.099 175.891 176.000 -0.016 0.000 0.962 62 Q CA 0.690 56.471 55.803 -0.036 0.000 0.879 62 Q CB 0.303 29.016 28.738 -0.042 0.000 0.947 62 Q HN 0.132 nan 8.270 nan 0.000 0.462 63 N N -0.120 118.569 118.700 -0.019 0.000 2.750 63 N HA 0.142 4.882 4.740 -0.001 0.000 0.253 63 N C -2.468 173.052 175.510 0.016 0.000 1.408 63 N CA -0.841 52.212 53.050 0.006 0.000 0.780 63 N CB 1.490 39.989 38.487 0.018 0.000 1.191 63 N HN 0.025 nan 8.380 nan 0.000 0.511 64 P HA 0.077 nan 4.420 nan 0.000 0.231 64 P C 1.441 178.747 177.300 0.010 0.000 1.168 64 P CA 0.514 63.626 63.100 0.019 0.000 0.779 64 P CB 0.399 32.107 31.700 0.014 0.000 0.844 65 G N -0.367 108.434 108.800 0.002 0.000 2.464 65 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 65 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 65 G C 1.280 176.158 174.900 -0.037 0.000 1.138 65 G CA 0.961 46.051 45.100 -0.016 0.000 0.793 65 G HN 0.181 nan 8.290 nan 0.000 0.539 66 T N 1.635 116.168 114.554 -0.035 0.000 2.770 66 T HA 0.156 4.506 4.350 -0.001 0.000 0.258 66 T C 2.872 177.575 174.700 0.003 0.000 1.039 66 T CA 1.153 63.203 62.100 -0.083 0.000 1.143 66 T CB -0.445 68.275 68.868 -0.247 0.000 0.866 66 T HN 0.313 nan 8.240 nan 0.000 0.428 67 A N 2.632 125.476 122.820 0.040 0.000 1.896 67 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 67 A C 0.173 177.683 177.584 -0.123 0.000 1.206 67 A CA 1.858 53.806 52.037 -0.150 0.000 0.647 67 A CB -1.849 17.064 19.000 -0.145 0.000 0.828 67 A HN 0.385 nan 8.150 nan 0.000 0.455 68 P HA -0.143 nan 4.420 nan 0.000 0.219 68 P C 1.037 178.261 177.300 -0.127 0.000 1.146 68 P CA 1.524 64.572 63.100 -0.087 0.000 0.808 68 P CB -0.105 31.556 31.700 -0.066 0.000 0.779 69 K N -1.913 118.373 120.400 -0.190 0.000 2.360 69 K HA -0.116 4.203 4.320 -0.001 0.000 0.201 69 K C 0.674 176.914 176.600 -0.599 0.000 1.046 69 K CA 1.130 57.183 56.287 -0.389 0.000 0.945 69 K CB -0.264 31.931 32.500 -0.507 0.000 0.750 69 K HN 0.306 nan 8.250 nan 0.000 0.464 70 Y N -0.716 119.546 120.300 -0.062 0.000 2.660 70 Y HA 0.246 4.796 4.550 -0.001 0.000 0.254 70 Y C 0.933 176.776 175.900 -0.095 0.000 1.176 70 Y CA -0.333 57.739 58.100 -0.047 0.000 1.195 70 Y CB 0.915 39.367 38.460 -0.014 0.000 1.190 70 Y HN 0.052 nan 8.280 nan 0.000 0.535 71 G N 1.582 110.365 108.800 -0.027 0.000 2.341 71 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.292 71 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.292 71 G C 0.017 174.883 174.900 -0.055 0.000 1.021 71 G CA 0.069 45.146 45.100 -0.039 0.000 0.905 71 G HN 0.398 nan 8.290 nan 0.000 0.508 72 I N -0.249 120.253 120.570 -0.114 0.000 2.598 72 I HA 0.144 4.313 4.170 -0.001 0.000 0.284 72 I C 1.775 177.838 176.117 -0.089 0.000 1.140 72 I CA -0.144 61.058 61.300 -0.162 0.000 1.420 72 I CB 0.691 38.462 38.000 -0.383 0.000 1.387 72 I HN 0.128 nan 8.210 nan 0.000 0.553 73 R N 3.449 123.918 120.500 -0.052 0.000 2.254 73 R HA 0.210 4.549 4.340 -0.001 0.000 0.193 73 R C 0.160 176.466 176.300 0.010 0.000 0.929 73 R CA 0.332 56.421 56.100 -0.017 0.000 1.038 73 R CB 0.334 30.628 30.300 -0.011 0.000 1.009 73 R HN 0.769 nan 8.270 nan 0.000 0.512 74 S N 0.150 115.858 115.700 0.014 0.000 2.588 74 S HA 0.569 5.039 4.470 -0.001 0.000 0.269 74 S C -0.606 174.029 174.600 0.057 0.000 1.157 74 S CA -1.094 57.139 58.200 0.057 0.000 0.824 74 S CB 1.568 64.802 63.200 0.055 0.000 1.126 74 S HN 0.199 nan 8.310 nan 0.000 0.464 75 I N -1.086 119.538 120.570 0.091 0.000 2.569 75 I HA 0.760 4.930 4.170 -0.001 0.000 0.296 75 I C -2.875 173.277 176.117 0.058 0.000 1.028 75 I CA -2.676 58.667 61.300 0.072 0.000 1.082 75 I CB 2.278 40.300 38.000 0.038 0.000 1.264 75 I HN 0.441 nan 8.210 nan 0.000 0.429 76 P HA 0.284 nan 4.420 nan 0.000 0.279 76 P C -0.726 176.616 177.300 0.071 0.000 1.239 76 P CA -0.025 63.122 63.100 0.080 0.000 0.789 76 P CB 1.395 33.125 31.700 0.049 0.000 0.933 77 T N 2.981 117.614 114.554 0.132 0.000 2.848 77 T HA 0.493 4.843 4.350 -0.001 0.000 0.285 77 T C -0.232 174.582 174.700 0.191 0.000 0.995 77 T CA -0.434 61.729 62.100 0.105 0.000 0.970 77 T CB 0.677 69.571 68.868 0.043 0.000 0.976 77 T HN 0.198 nan 8.240 nan 0.000 0.441 78 L N 3.587 124.848 121.223 0.062 0.000 2.296 78 L HA 0.600 4.940 4.340 -0.001 0.000 0.286 78 L C -1.067 175.842 176.870 0.066 0.000 1.023 78 L CA -0.984 53.882 54.840 0.044 0.000 0.812 78 L CB 1.272 43.254 42.059 -0.129 0.000 1.223 78 L HN 0.303 nan 8.230 nan 0.000 0.421 79 L N 4.272 125.582 121.223 0.144 0.000 2.325 79 L HA 0.471 4.811 4.340 -0.001 0.000 0.281 79 L C -0.640 176.228 176.870 -0.004 0.000 1.004 79 L CA -0.271 54.592 54.840 0.039 0.000 0.823 79 L CB 1.744 43.861 42.059 0.098 0.000 1.236 79 L HN 0.363 nan 8.230 nan 0.000 0.415 80 L N 4.515 125.699 121.223 -0.065 0.000 2.264 80 L HA 0.585 4.925 4.340 -0.001 0.000 0.289 80 L C -1.204 175.547 176.870 -0.198 0.000 1.044 80 L CA 0.315 55.144 54.840 -0.018 0.000 0.807 80 L CB 0.458 42.564 42.059 0.078 0.000 1.192 80 L HN 0.295 nan 8.230 nan 0.000 0.425 81 F N 4.378 124.326 119.950 -0.004 0.000 2.469 81 F HA 0.610 5.136 4.527 -0.001 0.000 0.332 81 F C 0.113 175.901 175.800 -0.020 0.000 1.103 81 F CA -0.484 57.505 58.000 -0.017 0.000 0.979 81 F CB 1.726 40.694 39.000 -0.053 0.000 1.137 81 F HN 0.320 nan 8.300 nan 0.000 0.463 82 K N 2.274 122.783 120.400 0.182 0.000 2.482 82 K HA 0.287 4.607 4.320 -0.001 0.000 0.251 82 K C -0.698 175.972 176.600 0.117 0.000 0.936 82 K CA -0.907 55.446 56.287 0.110 0.000 0.791 82 K CB 1.647 34.178 32.500 0.052 0.000 1.213 82 K HN 0.603 nan 8.250 nan 0.000 0.428 83 N N 1.454 120.203 118.700 0.081 0.000 2.727 83 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 83 N C 0.533 176.099 175.510 0.093 0.000 1.048 83 N CA 1.382 54.471 53.050 0.065 0.000 0.714 83 N CB -1.027 37.490 38.487 0.051 0.000 0.959 83 N HN 1.154 nan 8.380 nan 0.000 0.544 84 G N -1.380 107.491 108.800 0.118 0.000 2.189 84 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.267 84 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.267 84 G C -0.178 174.916 174.900 0.323 0.000 0.975 84 G CA 0.845 46.038 45.100 0.155 0.000 0.644 84 G HN 0.472 nan 8.290 nan 0.000 0.537 85 E N -0.298 120.092 120.200 0.317 0.000 2.212 85 E HA 0.519 4.868 4.350 -0.001 0.000 0.268 85 E C 0.297 176.978 176.600 0.135 0.000 0.902 85 E CA -0.823 55.726 56.400 0.250 0.000 0.779 85 E CB 2.069 31.846 29.700 0.128 0.000 1.172 85 E HN 0.101 nan 8.360 nan 0.000 0.409 86 V N 2.909 122.795 119.914 -0.048 0.000 2.450 86 V HA 0.004 4.124 4.120 -0.001 0.000 0.281 86 V C 1.221 177.225 176.094 -0.151 0.000 1.019 86 V CA 0.808 62.907 62.300 -0.335 0.000 1.062 86 V CB 0.566 32.225 31.823 -0.273 0.000 0.979 86 V HN 0.844 nan 8.190 nan 0.000 0.477 87 A N 4.488 127.214 122.820 -0.157 0.000 1.984 87 A HA 0.697 5.017 4.320 -0.001 0.000 0.214 87 A C 1.007 178.532 177.584 -0.097 0.000 1.173 87 A CA 0.951 52.932 52.037 -0.093 0.000 0.673 87 A CB 0.165 19.121 19.000 -0.073 0.000 0.830 87 A HN 1.278 nan 8.150 nan 0.000 0.453 88 A N -1.588 121.177 122.820 -0.091 0.000 2.599 88 A HA 0.611 4.930 4.320 -0.001 0.000 0.294 88 A C -0.435 177.229 177.584 0.133 0.000 1.055 88 A CA 0.200 52.238 52.037 0.002 0.000 0.683 88 A CB 0.363 19.288 19.000 -0.126 0.000 1.278 88 A HN 0.980 nan 8.150 nan 0.000 0.412 89 T N -0.596 114.095 114.554 0.229 0.000 2.903 89 T HA 0.828 5.177 4.350 -0.001 0.000 0.299 89 T C -1.137 173.640 174.700 0.129 0.000 1.093 89 T CA -0.762 61.429 62.100 0.152 0.000 1.002 89 T CB 2.106 70.997 68.868 0.038 0.000 1.127 89 T HN 0.775 nan 8.240 nan 0.000 0.488 90 K N 2.153 122.488 120.400 -0.110 0.000 2.535 90 K HA 0.528 4.847 4.320 -0.001 0.000 0.250 90 K C -1.780 174.741 176.600 -0.132 0.000 0.948 90 K CA -0.658 55.492 56.287 -0.227 0.000 0.796 90 K CB 2.317 34.406 32.500 -0.686 0.000 1.216 90 K HN 0.659 nan 8.250 nan 0.000 0.432 91 V N 2.806 122.677 119.914 -0.072 0.000 2.370 91 V HA 0.734 4.853 4.120 -0.001 0.000 0.283 91 V C 0.526 176.599 176.094 -0.035 0.000 1.023 91 V CA 0.134 62.413 62.300 -0.035 0.000 0.857 91 V CB 0.596 32.411 31.823 -0.013 0.000 0.985 91 V HN 1.018 nan 8.190 nan 0.000 0.443 92 G N 3.872 112.657 108.800 -0.025 0.000 2.612 92 G HA2 0.350 4.310 3.960 -0.001 0.000 0.686 92 G HA3 0.350 4.310 3.960 -0.001 0.000 0.686 92 G C -0.192 174.686 174.900 -0.036 0.000 1.274 92 G CA -0.329 44.761 45.100 -0.016 0.000 0.849 92 G HN 1.462 nan 8.290 nan 0.000 0.595 93 A N -0.272 122.535 122.820 -0.023 0.000 2.406 93 A HA 0.853 5.173 4.320 -0.001 0.000 0.243 93 A C 0.668 178.226 177.584 -0.043 0.000 1.082 93 A CA 0.927 52.945 52.037 -0.032 0.000 0.786 93 A CB 0.271 19.262 19.000 -0.016 0.000 1.029 93 A HN 2.354 nan 8.150 nan 0.000 0.495 94 L N -0.767 120.425 121.223 -0.051 0.000 2.540 94 L HA 0.767 5.107 4.340 -0.001 0.000 0.256 94 L C -0.186 176.663 176.870 -0.036 0.000 1.001 94 L CA -0.695 54.117 54.840 -0.047 0.000 0.843 94 L CB 1.675 43.687 42.059 -0.077 0.000 1.436 94 L HN 0.767 nan 8.230 nan 0.000 0.410 95 S N 0.042 115.730 115.700 -0.021 0.000 2.645 95 S HA 0.275 4.745 4.470 -0.001 0.000 0.266 95 S C 0.743 175.338 174.600 -0.008 0.000 1.258 95 S CA -0.286 57.907 58.200 -0.011 0.000 0.990 95 S CB 1.573 64.772 63.200 -0.001 0.000 0.967 95 S HN 0.921 nan 8.310 nan 0.000 0.556 96 K N 0.809 121.208 120.400 -0.000 0.000 2.026 96 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 96 K C 2.152 178.769 176.600 0.029 0.000 1.048 96 K CA 1.541 57.835 56.287 0.011 0.000 0.929 96 K CB -1.251 31.258 32.500 0.016 0.000 0.713 96 K HN 0.841 nan 8.250 nan 0.000 0.439 97 G N 0.822 109.639 108.800 0.028 0.000 2.440 97 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 97 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 97 G C 1.363 176.290 174.900 0.046 0.000 1.154 97 G CA 0.656 45.778 45.100 0.038 0.000 0.767 97 G HN 0.433 nan 8.290 nan 0.000 0.552 98 Q N -0.783 119.037 119.800 0.035 0.000 2.119 98 Q HA -0.017 4.323 4.340 -0.001 0.000 0.201 98 Q C 2.482 178.519 176.000 0.062 0.000 0.972 98 Q CA 0.993 56.822 55.803 0.043 0.000 0.847 98 Q CB -0.209 28.540 28.738 0.019 0.000 0.903 98 Q HN 0.437 nan 8.270 nan 0.000 0.433 99 L N 1.174 122.414 121.223 0.028 0.000 2.056 99 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 99 L C 1.796 178.719 176.870 0.088 0.000 1.078 99 L CA 1.802 56.655 54.840 0.023 0.000 0.749 99 L CB -0.189 41.846 42.059 -0.041 0.000 0.901 99 L HN -0.023 nan 8.230 nan 0.000 0.433 100 K N -0.472 119.977 120.400 0.081 0.000 2.057 100 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 100 K C 1.991 178.661 176.600 0.117 0.000 1.049 100 K CA 1.647 58.005 56.287 0.118 0.000 0.931 100 K CB -0.219 32.372 32.500 0.151 0.000 0.714 100 K HN 0.461 nan 8.250 nan 0.000 0.440 101 E N 0.407 120.670 120.200 0.105 0.000 2.049 101 E HA -0.229 4.121 4.350 -0.001 0.000 0.198 101 E C 1.853 178.513 176.600 0.101 0.000 1.007 101 E CA 1.480 57.935 56.400 0.091 0.000 0.809 101 E CB -0.231 29.520 29.700 0.086 0.000 0.749 101 E HN 0.234 nan 8.360 nan 0.000 0.450 102 F N 1.297 121.238 119.950 -0.015 0.000 2.120 102 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 102 F C 1.954 177.730 175.800 -0.040 0.000 1.095 102 F CA 1.354 59.337 58.000 -0.028 0.000 1.249 102 F CB -0.064 38.913 39.000 -0.037 0.000 0.995 102 F HN -0.053 nan 8.300 nan 0.000 0.480 103 L N -0.179 121.102 121.223 0.096 0.000 2.056 103 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 103 L C 2.081 178.918 176.870 -0.055 0.000 1.078 103 L CA 1.800 56.620 54.840 -0.034 0.000 0.749 103 L CB -0.788 41.211 42.059 -0.101 0.000 0.901 103 L HN 0.144 nan 8.230 nan 0.000 0.433 104 D N 0.093 120.495 120.400 0.004 0.000 2.178 104 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 104 D C 2.115 178.384 176.300 -0.052 0.000 0.974 104 D CA 0.999 55.004 54.000 0.007 0.000 0.841 104 D CB 0.187 41.010 40.800 0.039 0.000 0.953 104 D HN 0.246 nan 8.370 nan 0.000 0.478 105 A N -0.246 122.512 122.820 -0.104 0.000 2.178 105 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 105 A C 1.687 179.156 177.584 -0.191 0.000 1.157 105 A CA 1.008 52.957 52.037 -0.147 0.000 0.689 105 A CB -0.154 18.734 19.000 -0.186 0.000 0.787 105 A HN 0.275 nan 8.150 nan 0.000 0.465 106 N N -1.290 117.282 118.700 -0.213 0.000 2.159 106 N HA 0.312 5.052 4.740 -0.001 0.000 0.217 106 N C -0.356 175.089 175.510 -0.108 0.000 1.223 106 N CA 0.148 53.078 53.050 -0.200 0.000 0.896 106 N CB 0.724 39.025 38.487 -0.310 0.000 1.064 106 N HN 0.354 nan 8.380 nan 0.000 0.518 107 L N 0.000 121.183 121.223 -0.067 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 107 L CB 0.000 42.066 42.059 0.011 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502