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 1mj4_1_A DATA FIRST_RESID 3 DATA SEQUENCE STHIYTKEEV SSHTSPETGI WVTLGSEVFD VTEFVDLHPG GPSKLMLAAG DATA SEQUENCE GPLEPFWALY AVHNQSHVRE LLAQYKIGEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.588 174.600 -0.020 0.000 1.055 3 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 4 T N 1.249 115.784 114.554 -0.032 0.000 3.032 4 T HA 0.464 4.891 4.350 0.129 0.000 0.312 4 T C -1.447 173.224 174.700 -0.048 0.000 1.078 4 T CA -0.564 61.519 62.100 -0.029 0.000 1.028 4 T CB 1.155 69.999 68.868 -0.039 0.000 1.091 4 T HN 0.772 nan 8.240 nan 0.000 0.457 5 H N 2.990 121.987 119.070 -0.121 0.000 2.800 5 H HA 0.410 5.031 4.556 0.109 0.000 0.291 5 H C -0.263 174.891 175.328 -0.290 0.000 1.076 5 H CA -0.220 55.698 56.048 -0.216 0.000 1.452 5 H CB 0.218 29.859 29.762 -0.200 0.000 1.461 5 H HN 0.299 nan 8.280 nan 0.000 0.488 6 I N 6.494 126.798 120.570 -0.444 0.000 2.377 6 I HA 0.156 4.403 4.170 0.129 0.000 0.293 6 I C -0.609 175.243 176.117 -0.442 0.000 0.987 6 I CA -0.545 60.581 61.300 -0.291 0.000 1.185 6 I CB 0.721 38.612 38.000 -0.182 0.000 1.341 6 I HN 0.638 nan 8.210 nan 0.000 0.455 7 Y N 2.712 123.029 120.300 0.029 0.000 2.485 7 Y HA 0.431 5.026 4.550 0.075 0.000 0.345 7 Y C 0.938 176.879 175.900 0.069 0.000 0.998 7 Y CA -0.827 57.327 58.100 0.090 0.000 1.059 7 Y CB 1.875 40.427 38.460 0.154 0.000 1.234 7 Y HN 0.574 nan 8.280 nan 0.000 0.461 8 T N -2.001 112.694 114.554 0.236 0.000 2.899 8 T HA 0.285 4.712 4.350 0.129 0.000 0.284 8 T C 0.859 175.664 174.700 0.174 0.000 1.004 8 T CA -0.880 61.313 62.100 0.156 0.000 1.043 8 T CB 1.380 70.312 68.868 0.108 0.000 1.013 8 T HN 0.698 nan 8.240 nan 0.000 0.518 9 K N 0.392 120.863 120.400 0.118 0.000 2.103 9 K HA -0.145 4.252 4.320 0.129 0.000 0.207 9 K C 2.117 178.775 176.600 0.096 0.000 1.048 9 K CA 1.611 57.960 56.287 0.103 0.000 0.930 9 K CB -0.092 32.450 32.500 0.070 0.000 0.716 9 K HN 0.646 nan 8.250 nan 0.000 0.444 10 E N 0.046 120.296 120.200 0.083 0.000 2.110 10 E HA -0.092 4.335 4.350 0.129 0.000 0.193 10 E C 0.776 177.421 176.600 0.074 0.000 0.988 10 E CA 1.515 57.952 56.400 0.063 0.000 0.804 10 E CB 0.250 29.980 29.700 0.050 0.000 0.745 10 E HN 0.412 nan 8.360 nan 0.000 0.458 11 E N -1.790 118.489 120.200 0.132 0.000 0.000 11 E HA 0.310 4.737 4.350 0.129 0.000 0.000 11 E C 0.630 177.336 176.600 0.175 0.000 0.000 11 E CA 0.020 nan 56.400 nan 0.000 0.000 11 E CB -0.133 nan 29.700 nan 0.000 0.000 11 E HN -0.155 nan 8.360 nan 0.000 0.000 12 V N 1.005 121.051 119.914 0.219 0.000 2.332 12 V HA -0.229 3.968 4.120 0.129 0.000 0.248 12 V C 2.859 179.010 176.094 0.096 0.000 1.055 12 V CA 3.274 65.710 62.300 0.228 0.000 1.038 12 V CB -0.631 31.335 31.823 0.238 0.000 0.651 12 V HN 1.177 nan 8.190 nan 0.000 0.450 13 S N 0.903 116.637 115.700 0.057 0.000 2.442 13 S HA -0.177 4.370 4.470 0.129 0.000 0.236 13 S C 1.967 176.526 174.600 -0.067 0.000 1.007 13 S CA 1.546 59.750 58.200 0.006 0.000 0.965 13 S CB -0.599 62.609 63.200 0.013 0.000 0.773 13 S HN 0.761 nan 8.310 nan 0.000 0.504 14 S N -0.047 115.574 115.700 -0.132 0.000 2.562 14 S HA 0.080 4.627 4.470 0.129 0.000 0.221 14 S C 0.212 174.515 174.600 -0.495 0.000 0.975 14 S CA -0.228 57.799 58.200 -0.288 0.000 0.918 14 S CB -0.679 62.325 63.200 -0.328 0.000 0.772 14 S HN 0.708 nan 8.310 nan 0.000 0.531 15 H N 2.042 120.873 119.070 -0.398 0.000 2.702 15 H HA 0.395 4.987 4.556 0.060 0.000 0.252 15 H C 0.786 175.939 175.328 -0.290 0.000 1.493 15 H CA 0.370 56.091 56.048 -0.546 0.000 1.273 15 H CB 0.633 29.619 29.762 -1.293 0.000 1.537 15 H HN 0.479 nan 8.280 nan 0.000 0.547 16 T N -1.798 112.661 114.554 -0.157 0.000 3.111 16 T HA 0.205 4.632 4.350 0.129 0.000 0.284 16 T C 0.402 175.056 174.700 -0.076 0.000 0.983 16 T CA -0.104 61.942 62.100 -0.091 0.000 0.900 16 T CB 0.237 69.053 68.868 -0.087 0.000 1.132 16 T HN 0.388 nan 8.240 nan 0.000 0.531 17 S N -0.055 115.597 115.700 -0.080 0.000 2.618 17 S HA 0.648 5.195 4.470 0.129 0.000 0.277 17 S C -2.709 171.876 174.600 -0.025 0.000 1.138 17 S CA -1.322 56.846 58.200 -0.053 0.000 0.844 17 S CB 1.815 64.976 63.200 -0.065 0.000 1.127 17 S HN -0.171 nan 8.310 nan 0.000 0.474 18 P HA -0.161 nan 4.420 nan 0.000 0.216 18 P C 1.542 178.852 177.300 0.017 0.000 1.150 18 P CA 1.783 64.892 63.100 0.016 0.000 0.837 18 P CB -0.058 31.648 31.700 0.009 0.000 0.786 19 E N -1.165 119.030 120.200 -0.008 0.000 2.058 19 E HA -0.216 4.211 4.350 0.129 0.000 0.194 19 E C 1.895 178.486 176.600 -0.015 0.000 0.997 19 E CA 1.910 58.302 56.400 -0.013 0.000 0.801 19 E CB -1.203 28.478 29.700 -0.031 0.000 0.746 19 E HN 0.086 nan 8.360 nan 0.000 0.450 20 T N -0.771 113.749 114.554 -0.056 0.000 3.054 20 T HA 0.272 4.700 4.350 0.129 0.000 0.259 20 T C 0.599 175.347 174.700 0.081 0.000 1.092 20 T CA 1.118 63.160 62.100 -0.095 0.000 1.121 20 T CB -0.382 68.284 68.868 -0.337 0.000 0.912 20 T HN 0.619 nan 8.240 nan 0.000 0.489 21 G N 0.776 109.630 108.800 0.090 0.000 2.785 21 G HA2 -0.098 3.940 3.960 0.129 0.000 0.686 21 G HA3 -0.098 3.940 3.960 0.129 0.000 0.686 21 G C -0.761 174.197 174.900 0.095 0.000 1.155 21 G CA -0.564 44.650 45.100 0.189 0.000 0.760 21 G HN 0.498 nan 8.290 nan 0.000 0.624 22 I N 1.839 122.526 120.570 0.194 0.000 2.307 22 I HA 0.459 4.706 4.170 0.129 0.000 0.289 22 I C -0.252 176.084 176.117 0.366 0.000 1.021 22 I CA -0.582 60.811 61.300 0.154 0.000 1.224 22 I CB 0.796 38.840 38.000 0.073 0.000 1.376 22 I HN 0.432 nan 8.210 nan 0.000 0.470 23 W N 6.411 127.704 121.300 -0.011 0.000 2.706 23 W HA 0.719 5.459 4.660 0.134 0.000 0.346 23 W C -0.361 176.128 176.519 -0.050 0.000 1.071 23 W CA -1.159 56.151 57.345 -0.058 0.000 1.206 23 W CB 1.287 30.661 29.460 -0.145 0.000 1.413 23 W HN 0.179 nan 8.180 nan 0.000 0.542 24 V N -1.141 118.887 119.914 0.190 0.000 3.160 24 V HA 0.946 5.143 4.120 0.129 0.000 0.310 24 V C -0.398 175.781 176.094 0.141 0.000 1.181 24 V CA -1.142 61.210 62.300 0.087 0.000 1.047 24 V CB 1.360 33.148 31.823 -0.057 0.000 1.068 24 V HN 0.603 nan 8.190 nan 0.000 0.441 25 T N 0.319 114.924 114.554 0.084 0.000 2.908 25 T HA 0.852 5.280 4.350 0.129 0.000 0.290 25 T C -1.187 173.550 174.700 0.061 0.000 1.034 25 T CA -0.652 61.521 62.100 0.121 0.000 1.010 25 T CB 1.671 70.576 68.868 0.062 0.000 1.068 25 T HN 1.476 nan 8.240 nan 0.000 0.481 26 L N 1.869 123.200 121.223 0.179 0.000 2.516 26 L HA 0.651 5.068 4.340 0.129 0.000 0.267 26 L C 0.596 177.535 176.870 0.116 0.000 0.957 26 L CA 1.274 56.147 54.840 0.056 0.000 0.860 26 L CB 1.139 43.149 42.059 -0.082 0.000 1.265 26 L HN 1.409 nan 8.230 nan 0.000 0.403 27 G N 3.401 112.237 108.800 0.060 0.000 2.574 27 G HA2 -0.324 3.713 3.960 0.129 0.000 0.286 27 G HA3 -0.324 3.713 3.960 0.129 0.000 0.286 27 G C 0.573 175.502 174.900 0.048 0.000 1.212 27 G CA 0.308 45.443 45.100 0.058 0.000 0.979 27 G HN 0.803 nan 8.290 nan 0.000 0.557 28 S N 1.665 117.387 115.700 0.037 0.000 2.605 28 S HA 0.260 4.807 4.470 0.129 0.000 0.217 28 S C 0.622 175.211 174.600 -0.018 0.000 0.958 28 S CA 0.643 58.853 58.200 0.016 0.000 0.919 28 S CB 0.061 63.268 63.200 0.012 0.000 0.780 28 S HN 0.501 nan 8.310 nan 0.000 0.507 29 E N 1.156 121.336 120.200 -0.034 0.000 2.277 29 E HA 0.420 4.847 4.350 0.129 0.000 0.274 29 E C -0.950 175.410 176.600 -0.400 0.000 1.022 29 E CA -0.458 55.801 56.400 -0.234 0.000 0.853 29 E CB 1.593 31.149 29.700 -0.240 0.000 1.086 29 E HN -0.038 nan 8.360 nan 0.000 0.397 30 V N 3.357 122.883 119.914 -0.646 0.000 2.495 30 V HA 0.434 4.631 4.120 0.129 0.000 0.298 30 V C -0.892 174.625 176.094 -0.962 0.000 1.031 30 V CA -0.688 61.261 62.300 -0.585 0.000 0.871 30 V CB 0.614 32.172 31.823 -0.441 0.000 0.988 30 V HN 0.498 nan 8.190 nan 0.000 0.432 31 F N 1.823 121.596 119.950 -0.295 0.000 2.547 31 F HA 0.462 5.068 4.527 0.132 0.000 0.316 31 F C -0.146 175.446 175.800 -0.347 0.000 1.121 31 F CA -0.823 57.023 58.000 -0.257 0.000 0.911 31 F CB 1.817 40.741 39.000 -0.126 0.000 1.179 31 F HN 0.427 nan 8.300 nan 0.000 0.443 32 D N 2.628 122.891 120.400 -0.229 0.000 2.456 32 D HA 0.249 4.966 4.640 0.129 0.000 0.219 32 D C 0.361 176.723 176.300 0.103 0.000 1.126 32 D CA -0.201 53.696 54.000 -0.173 0.000 0.890 32 D CB 1.348 41.966 40.800 -0.304 0.000 1.025 32 D HN 0.375 nan 8.370 nan 0.000 0.511 33 V N 1.434 121.387 119.914 0.064 0.000 3.444 33 V HA 0.115 4.313 4.120 0.129 0.000 0.308 33 V C 1.639 177.708 176.094 -0.042 0.000 1.371 33 V CA 0.037 62.253 62.300 -0.139 0.000 1.141 33 V CB -0.471 31.249 31.823 -0.172 0.000 1.037 33 V HN 0.352 nan 8.190 nan 0.000 0.433 34 T N 1.342 115.946 114.554 0.084 0.000 2.620 34 T HA -0.217 4.211 4.350 0.129 0.000 0.267 34 T C 1.684 176.426 174.700 0.070 0.000 1.044 34 T CA 2.455 64.609 62.100 0.090 0.000 1.161 34 T CB -0.278 68.671 68.868 0.136 0.000 0.862 34 T HN 0.590 nan 8.240 nan 0.000 0.438 35 E N 0.064 120.339 120.200 0.124 0.000 2.418 35 E HA 0.052 4.479 4.350 0.129 0.000 0.197 35 E C 1.657 178.343 176.600 0.143 0.000 1.026 35 E CA 0.308 56.800 56.400 0.154 0.000 0.862 35 E CB -0.261 29.580 29.700 0.234 0.000 0.799 35 E HN 0.560 nan 8.360 nan 0.000 0.518 36 F N 1.032 120.905 119.950 -0.130 0.000 2.387 36 F HA 0.058 4.661 4.527 0.126 0.000 0.294 36 F C 2.202 177.961 175.800 -0.069 0.000 1.093 36 F CA 0.646 58.555 58.000 -0.152 0.000 1.420 36 F CB -0.295 38.413 39.000 -0.486 0.000 1.086 36 F HN -0.090 nan 8.300 nan 0.000 0.531 37 V N 0.108 119.915 119.914 -0.178 0.000 2.324 37 V HA -0.316 3.881 4.120 0.129 0.000 0.250 37 V C 1.927 177.865 176.094 -0.261 0.000 1.060 37 V CA 2.850 65.024 62.300 -0.210 0.000 1.042 37 V CB -0.888 nan 31.823 nan 0.000 0.650 37 V HN 0.182 nan 8.190 nan 0.000 0.450 38 D N 0.196 120.475 120.400 -0.202 0.000 2.264 38 D HA -0.061 4.656 4.640 0.129 0.000 0.208 38 D C 1.697 177.873 176.300 -0.207 0.000 0.966 38 D CA 0.734 54.643 54.000 -0.151 0.000 0.864 38 D CB 0.124 40.869 40.800 -0.093 0.000 0.933 38 D HN 0.477 nan 8.370 nan 0.000 0.499 39 L N 0.163 121.157 121.223 -0.382 0.000 2.591 39 L HA 0.023 4.440 4.340 0.129 0.000 0.228 39 L C 0.931 177.508 176.870 -0.489 0.000 1.133 39 L CA 0.244 54.844 54.840 -0.400 0.000 0.880 39 L CB -1.285 40.545 42.059 -0.383 0.000 1.033 39 L HN 0.214 nan 8.230 nan 0.000 0.450 40 H N 3.133 121.829 119.070 -0.623 0.000 3.004 40 H HA 0.052 4.686 4.556 0.131 0.000 0.316 40 H C -1.988 173.269 175.328 -0.118 0.000 1.014 40 H CA -1.399 54.454 56.048 -0.324 0.000 1.454 40 H CB 1.035 30.700 29.762 -0.162 0.000 1.472 40 H HN -0.049 nan 8.280 nan 0.000 0.571 41 P HA -0.017 nan 4.420 nan 0.000 0.261 41 P C 0.694 177.761 177.300 -0.389 0.000 1.183 41 P CA 1.517 64.386 63.100 -0.386 0.000 0.761 41 P CB 0.351 31.875 31.700 -0.293 0.000 0.785 42 G N 2.223 110.917 108.800 -0.176 0.000 2.179 42 G HA2 0.043 4.080 3.960 0.129 0.000 0.260 42 G HA3 0.043 4.080 3.960 0.129 0.000 0.260 42 G C 0.476 175.358 174.900 -0.031 0.000 0.977 42 G CA 0.147 45.195 45.100 -0.087 0.000 0.641 42 G HN 1.076 nan 8.290 nan 0.000 0.533 43 G N -1.258 107.527 108.800 -0.025 0.000 2.619 43 G HA2 0.347 4.384 3.960 0.129 0.000 0.686 43 G HA3 0.347 4.384 3.960 0.129 0.000 0.686 43 G C -1.073 173.889 174.900 0.103 0.000 1.256 43 G CA 0.200 45.308 45.100 0.013 0.000 0.826 43 G HN 0.687 nan 8.290 nan 0.000 0.619 44 P HA 0.050 nan 4.420 nan 0.000 0.222 44 P C 2.056 179.335 177.300 -0.034 0.000 1.153 44 P CA 2.195 65.289 63.100 -0.011 0.000 0.798 44 P CB -0.095 31.574 31.700 -0.052 0.000 0.796 45 S N 1.020 116.710 115.700 -0.016 0.000 2.382 45 S HA -0.153 4.394 4.470 0.129 0.000 0.228 45 S C 2.110 176.679 174.600 -0.051 0.000 1.027 45 S CA 1.268 59.448 58.200 -0.034 0.000 0.991 45 S CB -0.763 62.428 63.200 -0.016 0.000 0.823 45 S HN 0.025 nan 8.310 nan 0.000 0.469 46 K N 0.394 120.781 120.400 -0.022 0.000 2.026 46 K HA -0.024 4.373 4.320 0.129 0.000 0.208 46 K C 2.066 178.560 176.600 -0.176 0.000 1.048 46 K CA 1.211 57.468 56.287 -0.050 0.000 0.929 46 K CB -0.605 31.908 32.500 0.021 0.000 0.713 46 K HN 0.579 nan 8.250 nan 0.000 0.439 47 L N 0.859 121.913 121.223 -0.281 0.000 2.042 47 L HA -0.202 4.215 4.340 0.129 0.000 0.210 47 L C 2.229 178.909 176.870 -0.317 0.000 1.076 47 L CA 1.266 55.853 54.840 -0.422 0.000 0.749 47 L CB -0.152 41.553 42.059 -0.589 0.000 0.893 47 L HN 0.151 nan 8.230 nan 0.000 0.432 48 M N -0.506 118.959 119.600 -0.225 0.000 2.460 48 M HA -0.157 4.400 4.480 0.129 0.000 0.263 48 M C 2.179 178.343 176.300 -0.228 0.000 1.071 48 M CA 1.262 56.451 55.300 -0.185 0.000 1.096 48 M CB -1.022 31.508 32.600 -0.117 0.000 1.408 48 M HN 0.361 nan 8.290 nan 0.000 0.463 49 L N -0.347 120.696 121.223 -0.300 0.000 2.129 49 L HA -0.191 4.226 4.340 0.129 0.000 0.212 49 L C 2.314 178.800 176.870 -0.641 0.000 1.087 49 L CA 1.224 55.831 54.840 -0.389 0.000 0.757 49 L CB -0.752 41.073 42.059 -0.391 0.000 0.896 49 L HN 0.280 nan 8.230 nan 0.000 0.434 50 A N -0.409 121.954 122.820 -0.762 0.000 2.275 50 A HA 0.407 4.804 4.320 0.129 0.000 0.212 50 A C 1.254 178.692 177.584 -0.242 0.000 1.201 50 A CA 0.293 51.955 52.037 -0.625 0.000 0.843 50 A CB -0.298 18.316 19.000 -0.643 0.000 0.873 50 A HN 0.243 nan 8.150 nan 0.000 0.492 51 A N -0.646 122.059 122.820 -0.191 0.000 2.565 51 A HA 0.412 4.809 4.320 0.129 0.000 0.237 51 A C 1.649 179.210 177.584 -0.039 0.000 1.053 51 A CA 0.763 52.746 52.037 -0.090 0.000 0.755 51 A CB -0.659 18.293 19.000 -0.081 0.000 0.980 51 A HN 1.977 nan 8.150 nan 0.000 0.506 52 G N 0.935 109.740 108.800 0.008 0.000 2.179 52 G HA2 0.170 4.207 3.960 0.129 0.000 0.260 52 G HA3 0.170 4.207 3.960 0.129 0.000 0.260 52 G C 0.927 175.856 174.900 0.049 0.000 0.977 52 G CA 0.794 45.911 45.100 0.029 0.000 0.641 52 G HN 2.387 nan 8.290 nan 0.000 0.533 53 G N -0.944 107.883 108.800 0.044 0.000 2.782 53 G HA2 0.814 4.851 3.960 0.129 0.000 0.304 53 G HA3 0.814 4.851 3.960 0.129 0.000 0.304 53 G C -3.196 171.729 174.900 0.042 0.000 1.315 53 G CA -0.158 44.977 45.100 0.058 0.000 0.791 53 G HN 0.295 nan 8.290 nan 0.000 0.519 54 P HA 0.281 nan 4.420 nan 0.000 0.278 54 P C 0.705 178.010 177.300 0.009 0.000 1.238 54 P CA -0.368 62.742 63.100 0.018 0.000 0.794 54 P CB 1.877 33.595 31.700 0.030 0.000 0.955 55 L N 1.395 122.520 121.223 -0.164 0.000 2.179 55 L HA -0.133 4.284 4.340 0.129 0.000 0.208 55 L C 2.273 179.069 176.870 -0.122 0.000 1.096 55 L CA 1.332 55.962 54.840 -0.350 0.000 0.779 55 L CB -0.698 40.708 42.059 -1.089 0.000 0.922 55 L HN 0.303 nan 8.230 nan 0.000 0.443 56 E N 0.368 120.532 120.200 -0.061 0.000 2.086 56 E HA -0.225 4.202 4.350 0.129 0.000 0.200 56 E C -0.643 175.995 176.600 0.063 0.000 1.012 56 E CA 1.700 58.123 56.400 0.039 0.000 0.812 56 E CB -1.337 28.380 29.700 0.028 0.000 0.743 56 E HN 0.419 nan 8.360 nan 0.000 0.453 57 P HA -0.084 nan 4.420 nan 0.000 0.223 57 P C 0.568 177.717 177.300 -0.253 0.000 1.151 57 P CA 1.078 64.071 63.100 -0.178 0.000 0.787 57 P CB 0.068 31.558 31.700 -0.349 0.000 0.788 58 F N -3.101 116.916 119.950 0.112 0.000 2.274 58 F HA 0.079 4.682 4.527 0.127 0.000 0.288 58 F C 2.012 178.047 175.800 0.392 0.000 1.069 58 F CA 0.295 58.424 58.000 0.216 0.000 1.343 58 F CB -1.130 37.961 39.000 0.151 0.000 1.089 58 F HN -0.164 nan 8.300 nan 0.000 0.517 59 W N 1.030 122.463 121.300 0.221 0.000 2.392 59 W HA -0.027 4.714 4.660 0.135 0.000 0.279 59 W C 2.494 179.115 176.519 0.170 0.000 1.225 59 W CA 0.902 58.332 57.345 0.142 0.000 1.233 59 W CB -1.410 28.041 29.460 -0.015 0.000 1.122 59 W HN 0.004 nan 8.180 nan 0.000 0.561 60 A N 0.281 123.285 122.820 0.307 0.000 1.986 60 A HA -0.089 4.308 4.320 0.129 0.000 0.220 60 A C 2.286 179.925 177.584 0.091 0.000 1.171 60 A CA 2.855 54.986 52.037 0.158 0.000 0.640 60 A CB -1.121 17.927 19.000 0.080 0.000 0.811 60 A HN 0.314 nan 8.150 nan 0.000 0.451 61 L N -3.286 117.988 121.223 0.084 0.000 2.591 61 L HA 0.417 4.834 4.340 0.129 0.000 0.228 61 L C 0.821 177.454 176.870 -0.395 0.000 1.133 61 L CA 0.554 55.298 54.840 -0.160 0.000 0.880 61 L CB -1.211 nan 42.059 nan 0.000 1.033 61 L HN 0.475 nan 8.230 nan 0.000 0.450 62 Y N -0.937 119.453 120.300 0.151 0.000 2.705 62 Y HA 0.619 5.247 4.550 0.129 0.000 0.355 62 Y C 1.211 177.158 175.900 0.078 0.000 1.039 62 Y CA -0.579 57.605 58.100 0.141 0.000 1.233 62 Y CB 0.882 39.512 38.460 0.283 0.000 1.103 62 Y HN 0.122 nan 8.280 nan 0.000 0.624 63 A N 0.499 123.364 122.820 0.076 0.000 2.216 63 A HA -0.068 4.329 4.320 0.129 0.000 0.214 63 A C 2.109 179.651 177.584 -0.069 0.000 1.160 63 A CA 1.278 53.320 52.037 0.009 0.000 0.725 63 A CB -0.299 18.698 19.000 -0.005 0.000 0.784 63 A HN 0.596 nan 8.150 nan 0.000 0.472 64 V N -0.235 119.607 119.914 -0.119 0.000 2.688 64 V HA -0.266 3.931 4.120 0.129 0.000 0.256 64 V C 1.993 177.824 176.094 -0.439 0.000 1.084 64 V CA 2.458 64.609 62.300 -0.248 0.000 1.103 64 V CB -0.937 30.719 31.823 -0.279 0.000 0.688 64 V HN 0.820 nan 8.190 nan 0.000 0.480 65 H N -0.056 118.778 119.070 -0.394 0.000 2.555 65 H HA 0.129 4.763 4.556 0.130 0.000 0.269 65 H C 0.785 175.808 175.328 -0.509 0.000 0.988 65 H CA 0.679 56.294 56.048 -0.721 0.000 1.178 65 H CB -0.137 28.613 29.762 -1.687 0.000 1.373 65 H HN 0.401 nan 8.280 nan 0.000 0.588 66 N N 2.265 120.849 118.700 -0.194 0.000 3.303 66 N HA 0.072 4.889 4.740 0.129 0.000 0.304 66 N C -0.688 174.769 175.510 -0.088 0.000 1.302 66 N CA 0.130 53.121 53.050 -0.097 0.000 1.213 66 N CB 0.230 38.697 38.487 -0.034 0.000 1.481 66 N HN 0.526 nan 8.380 nan 0.000 0.546 67 Q N -0.838 118.883 119.800 -0.130 0.000 2.359 67 Q HA 0.247 4.664 4.340 0.129 0.000 0.274 67 Q C 0.714 176.658 176.000 -0.094 0.000 1.074 67 Q CA -0.613 55.134 55.803 -0.094 0.000 0.810 67 Q CB 1.793 30.473 28.738 -0.098 0.000 1.342 67 Q HN 0.308 nan 8.270 nan 0.000 0.427 68 S N 0.695 116.388 115.700 -0.012 0.000 2.383 68 S HA -0.287 4.260 4.470 0.129 0.000 0.229 68 S C 1.664 176.274 174.600 0.016 0.000 1.030 68 S CA 2.125 60.331 58.200 0.010 0.000 1.002 68 S CB -0.498 62.724 63.200 0.037 0.000 0.829 68 S HN 0.905 nan 8.310 nan 0.000 0.467 69 H N 0.848 119.914 119.070 -0.008 0.000 2.389 69 H HA 0.147 4.780 4.556 0.129 0.000 0.299 69 H C 1.734 177.058 175.328 -0.007 0.000 1.081 69 H CA 1.275 57.319 56.048 -0.006 0.000 1.345 69 H CB -0.688 29.069 29.762 -0.009 0.000 1.393 69 H HN 0.244 nan 8.280 nan 0.000 0.520 70 V N 1.119 120.623 119.914 -0.684 0.000 2.358 70 V HA -0.196 4.001 4.120 0.129 0.000 0.246 70 V C 2.482 178.491 176.094 -0.142 0.000 1.047 70 V CA 1.888 63.909 62.300 -0.464 0.000 1.035 70 V CB -0.386 31.140 31.823 -0.494 0.000 0.658 70 V HN 0.378 nan 8.190 nan 0.000 0.452 71 R N 0.222 120.672 120.500 -0.083 0.000 2.092 71 R HA -0.115 4.302 4.340 0.129 0.000 0.231 71 R C 2.172 178.477 176.300 0.007 0.000 1.119 71 R CA 1.291 57.400 56.100 0.014 0.000 0.970 71 R CB -0.655 29.668 30.300 0.040 0.000 0.864 71 R HN 0.532 nan 8.270 nan 0.000 0.440 72 E N 1.068 121.273 120.200 0.009 0.000 2.158 72 E HA -0.043 4.385 4.350 0.129 0.000 0.191 72 E C 1.923 178.534 176.600 0.017 0.000 0.982 72 E CA 0.402 56.817 56.400 0.025 0.000 0.823 72 E CB -0.253 29.469 29.700 0.036 0.000 0.766 72 E HN 0.253 nan 8.360 nan 0.000 0.468 73 L N -0.144 121.084 121.223 0.009 0.000 2.012 73 L HA -0.169 4.248 4.340 0.129 0.000 0.210 73 L C 2.241 179.118 176.870 0.013 0.000 1.073 73 L CA 1.462 56.305 54.840 0.004 0.000 0.748 73 L CB -0.341 41.706 42.059 -0.020 0.000 0.891 73 L HN 0.304 nan 8.230 nan 0.000 0.431 74 L N 0.479 121.666 121.223 -0.060 0.000 2.042 74 L HA -0.156 4.261 4.340 0.129 0.000 0.210 74 L C 2.596 179.464 176.870 -0.003 0.000 1.076 74 L CA 2.046 56.801 54.840 -0.141 0.000 0.749 74 L CB -0.945 40.894 42.059 -0.366 0.000 0.893 74 L HN 0.305 nan 8.230 nan 0.000 0.432 75 A N -1.230 121.624 122.820 0.056 0.000 2.076 75 A HA -0.225 4.172 4.320 0.129 0.000 0.220 75 A C 2.032 179.689 177.584 0.122 0.000 1.160 75 A CA 1.515 53.672 52.037 0.200 0.000 0.653 75 A CB -0.517 18.554 19.000 0.118 0.000 0.801 75 A HN 0.626 nan 8.150 nan 0.000 0.455 76 Q N -1.459 118.332 119.800 -0.015 0.000 2.364 76 Q HA -0.113 4.304 4.340 0.129 0.000 0.207 76 Q C 0.545 176.336 176.000 -0.348 0.000 0.970 76 Q CA 1.136 56.804 55.803 -0.225 0.000 0.888 76 Q CB -0.413 28.084 28.738 -0.401 0.000 0.951 76 Q HN 0.912 nan 8.270 nan 0.000 0.469 77 Y N 0.097 120.448 120.300 0.084 0.000 2.485 77 Y HA 0.202 4.828 4.550 0.125 0.000 0.260 77 Y C 0.708 176.665 175.900 0.095 0.000 1.173 77 Y CA -0.516 57.635 58.100 0.085 0.000 1.252 77 Y CB 0.388 38.894 38.460 0.076 0.000 1.123 77 Y HN -0.142 nan 8.280 nan 0.000 0.524 78 K N 2.133 122.648 120.400 0.192 0.000 2.448 78 K HA 0.091 4.488 4.320 0.129 0.000 0.278 78 K C 0.918 177.377 176.600 -0.236 0.000 1.009 78 K CA 0.248 56.431 56.287 -0.172 0.000 0.995 78 K CB 0.354 32.758 32.500 -0.159 0.000 0.917 78 K HN 0.473 nan 8.250 nan 0.000 0.481 79 I N 0.016 120.354 120.570 -0.387 0.000 4.288 79 I HA 0.414 4.661 4.170 0.129 0.000 0.331 79 I C 0.613 176.638 176.117 -0.155 0.000 1.322 79 I CA -0.276 60.827 61.300 -0.329 0.000 1.149 79 I CB 0.939 38.608 38.000 -0.552 0.000 1.112 79 I HN 0.740 nan 8.210 nan 0.000 0.403 80 G N 0.956 109.657 108.800 -0.165 0.000 2.360 80 G HA2 0.338 4.375 3.960 0.129 0.000 0.276 80 G HA3 0.338 4.375 3.960 0.129 0.000 0.276 80 G C -1.870 172.999 174.900 -0.053 0.000 1.256 80 G CA -0.601 44.522 45.100 0.039 0.000 0.890 80 G HN 0.220 nan 8.290 nan 0.000 0.486 81 E N -0.915 119.322 120.200 0.063 0.000 2.416 81 E HA 0.615 5.042 4.350 0.129 0.000 0.273 81 E C -0.516 176.133 176.600 0.083 0.000 0.935 81 E CA -0.847 55.558 56.400 0.009 0.000 0.784 81 E CB 2.603 32.289 29.700 -0.023 0.000 1.301 81 E HN 0.397 nan 8.360 nan 0.000 0.454 82 L N 0.000 121.254 121.223 0.051 0.000 2.949 82 L HA 0.000 4.417 4.340 0.129 0.000 0.249 82 L CA 0.000 54.880 54.840 0.066 0.000 0.813 82 L CB 0.000 42.092 42.059 0.054 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502