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 3mgt_1_K DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 I N 1.873 122.424 120.570 -0.031 0.000 2.752 1 I HA 0.033 4.202 4.170 -0.001 0.000 0.289 1 I C -0.339 175.799 176.117 0.036 0.000 1.197 1 I CA 0.854 62.131 61.300 -0.038 0.000 1.432 1 I CB 0.414 38.327 38.000 -0.146 0.000 1.359 1 I HN 0.502 nan 8.210 nan 0.000 0.571 2 Q N 6.888 126.738 119.800 0.083 0.000 2.263 2 Q HA 0.495 4.834 4.340 -0.001 0.000 0.266 2 Q C -1.113 175.003 176.000 0.193 0.000 1.002 2 Q CA -0.800 55.113 55.803 0.184 0.000 0.790 2 Q CB 2.577 31.406 28.738 0.152 0.000 1.272 2 Q HN 0.540 nan 8.270 nan 0.000 0.435 3 R N 0.999 121.665 120.500 0.276 0.000 2.480 3 R HA 0.381 4.720 4.340 -0.001 0.000 0.306 3 R C -0.461 175.940 176.300 0.169 0.000 0.958 3 R CA -0.532 55.689 56.100 0.200 0.000 0.861 3 R CB 2.143 32.553 30.300 0.184 0.000 1.171 3 R HN 0.388 nan 8.270 nan 0.000 0.445 4 T N 4.525 119.142 114.554 0.106 0.000 2.901 4 T HA 0.192 4.542 4.350 -0.001 0.000 0.301 4 T C -2.072 172.632 174.700 0.008 0.000 1.012 4 T CA -1.398 60.722 62.100 0.033 0.000 1.135 4 T CB 0.561 69.461 68.868 0.053 0.000 0.936 4 T HN 0.322 nan 8.240 nan 0.000 0.539 5 P HA 0.217 nan 4.420 nan 0.000 0.271 5 P C -0.742 176.568 177.300 0.017 0.000 1.216 5 P CA -0.294 62.799 63.100 -0.011 0.000 0.771 5 P CB 0.570 32.114 31.700 -0.260 0.000 0.864 6 K N 3.036 123.477 120.400 0.068 0.000 2.218 6 K HA 0.495 4.814 4.320 -0.001 0.000 0.276 6 K C 0.097 176.728 176.600 0.050 0.000 1.022 6 K CA -0.443 55.878 56.287 0.058 0.000 0.946 6 K CB 0.615 33.159 32.500 0.073 0.000 1.000 6 K HN 0.446 nan 8.250 nan 0.000 0.468 7 I N 2.268 122.878 120.570 0.066 0.000 2.498 7 I HA 0.202 4.372 4.170 -0.001 0.000 0.290 7 I C -0.662 175.551 176.117 0.159 0.000 1.032 7 I CA -0.697 60.656 61.300 0.088 0.000 1.073 7 I CB 1.959 39.986 38.000 0.046 0.000 1.251 7 I HN 0.397 nan 8.210 nan 0.000 0.426 8 Q N 5.447 125.403 119.800 0.261 0.000 2.292 8 Q HA 0.562 4.902 4.340 -0.001 0.000 0.270 8 Q C -1.386 174.894 176.000 0.466 0.000 1.024 8 Q CA -0.807 55.207 55.803 0.351 0.000 0.768 8 Q CB 3.442 32.404 28.738 0.372 0.000 1.250 8 Q HN 0.423 nan 8.270 nan 0.000 0.447 9 V N 3.511 123.666 119.914 0.402 0.000 2.398 9 V HA 0.630 4.749 4.120 -0.001 0.000 0.286 9 V C -0.820 175.602 176.094 0.546 0.000 1.026 9 V CA -0.671 61.830 62.300 0.334 0.000 0.868 9 V CB -0.010 31.970 31.823 0.261 0.000 0.982 9 V HN 0.744 nan 8.190 nan 0.000 0.443 10 Y N 1.518 121.950 120.300 0.220 0.000 2.713 10 Y HA 0.777 5.326 4.550 -0.001 0.000 0.335 10 Y C -0.322 175.635 175.900 0.096 0.000 1.222 10 Y CA -1.263 57.019 58.100 0.303 0.000 1.061 10 Y CB 0.995 39.590 38.460 0.224 0.000 1.314 10 Y HN 0.580 nan 8.280 nan 0.000 0.453 11 S N 0.817 116.721 115.700 0.340 0.000 2.608 11 S HA 0.448 4.917 4.470 -0.001 0.000 0.291 11 S C 0.735 175.480 174.600 0.241 0.000 1.146 11 S CA -0.536 57.773 58.200 0.182 0.000 1.043 11 S CB 2.171 65.587 63.200 0.360 0.000 1.037 11 S HN 1.039 nan 8.310 nan 0.000 0.520 12 R N 0.803 121.393 120.500 0.149 0.000 2.081 12 R HA -0.045 4.294 4.340 -0.001 0.000 0.235 12 R C 0.150 176.357 176.300 -0.155 0.000 1.131 12 R CA 1.154 57.247 56.100 -0.012 0.000 0.960 12 R CB -0.189 30.059 30.300 -0.087 0.000 0.856 12 R HN 0.791 nan 8.270 nan 0.000 0.436 13 H N -0.235 118.938 119.070 0.172 0.000 2.616 13 H HA 0.319 4.874 4.556 -0.001 0.000 0.353 13 H C -2.323 173.102 175.328 0.162 0.000 1.170 13 H CA -2.651 53.478 56.048 0.135 0.000 1.212 13 H CB 1.325 31.147 29.762 0.101 0.000 1.653 13 H HN 0.035 nan 8.280 nan 0.000 0.537 14 P HA -0.039 nan 4.420 nan 0.000 0.260 14 P C -0.500 176.930 177.300 0.215 0.000 1.172 14 P CA 0.138 63.364 63.100 0.210 0.000 0.760 14 P CB 0.146 31.933 31.700 0.145 0.000 0.773 15 A N 4.303 127.285 122.820 0.269 0.000 2.524 15 A HA 0.103 4.422 4.320 -0.001 0.000 0.250 15 A C 0.215 177.889 177.584 0.149 0.000 1.078 15 A CA 0.253 52.451 52.037 0.268 0.000 0.761 15 A CB -0.292 18.999 19.000 0.484 0.000 1.012 15 A HN 0.549 nan 8.150 nan 0.000 0.500 16 E N 2.819 123.067 120.200 0.081 0.000 2.241 16 E HA 0.189 4.539 4.350 -0.001 0.000 0.263 16 E C -1.067 175.540 176.600 0.012 0.000 0.882 16 E CA -1.111 55.314 56.400 0.042 0.000 0.769 16 E CB 1.227 30.938 29.700 0.018 0.000 1.185 16 E HN 0.682 nan 8.360 nan 0.000 0.415 17 N N 1.294 120.012 118.700 0.030 0.000 2.412 17 N HA 0.039 4.778 4.740 -0.001 0.000 0.254 17 N C 1.136 176.637 175.510 -0.014 0.000 1.232 17 N CA 1.449 54.510 53.050 0.018 0.000 0.880 17 N CB 0.894 39.404 38.487 0.038 0.000 1.076 17 N HN 0.946 nan 8.380 nan 0.000 0.458 18 G N 1.038 109.816 108.800 -0.037 0.000 2.205 18 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.261 18 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.261 18 G C -0.099 174.758 174.900 -0.071 0.000 0.980 18 G CA 0.243 45.316 45.100 -0.045 0.000 0.632 18 G HN 0.560 nan 8.290 nan 0.000 0.533 19 K N 0.984 121.328 120.400 -0.094 0.000 2.221 19 K HA 0.588 4.907 4.320 -0.001 0.000 0.258 19 K C 0.247 176.746 176.600 -0.168 0.000 0.944 19 K CA -0.509 55.715 56.287 -0.107 0.000 0.823 19 K CB 1.721 34.174 32.500 -0.078 0.000 1.113 19 K HN 0.099 nan 8.250 nan 0.000 0.431 20 S N 2.140 117.748 115.700 -0.154 0.000 2.558 20 S HA 0.026 4.496 4.470 -0.001 0.000 0.287 20 S C 0.083 174.584 174.600 -0.165 0.000 1.321 20 S CA 0.104 58.195 58.200 -0.182 0.000 1.048 20 S CB 0.059 63.181 63.200 -0.130 0.000 0.844 20 S HN 0.614 nan 8.310 nan 0.000 0.512 21 N N -0.180 118.405 118.700 -0.191 0.000 3.261 21 N HA 0.408 5.147 4.740 -0.001 0.000 0.248 21 N C -2.163 173.378 175.510 0.051 0.000 1.498 21 N CA -0.538 52.524 53.050 0.020 0.000 0.884 21 N CB 0.629 39.064 38.487 -0.086 0.000 1.428 21 N HN 0.384 nan 8.380 nan 0.000 0.517 22 F N 0.925 121.024 119.950 0.249 0.000 2.520 22 F HA 0.508 5.035 4.527 -0.001 0.000 0.322 22 F C 0.085 175.894 175.800 0.015 0.000 1.103 22 F CA -0.750 57.354 58.000 0.174 0.000 0.926 22 F CB 1.520 40.547 39.000 0.044 0.000 1.154 22 F HN 0.239 nan 8.300 nan 0.000 0.453 23 L N 5.215 126.290 121.223 -0.247 0.000 2.260 23 L HA 0.466 4.806 4.340 -0.001 0.000 0.289 23 L C -0.789 175.853 176.870 -0.380 0.000 1.057 23 L CA -0.123 54.228 54.840 -0.814 0.000 0.811 23 L CB -0.106 41.014 42.059 -1.566 0.000 1.184 23 L HN 0.431 nan 8.230 nan 0.000 0.429 24 N N 3.801 122.230 118.700 -0.451 0.000 2.443 24 N HA 0.376 5.116 4.740 -0.001 0.000 0.295 24 N C -1.261 174.026 175.510 -0.371 0.000 1.076 24 N CA -0.340 52.463 53.050 -0.412 0.000 0.919 24 N CB 1.783 39.781 38.487 -0.814 0.000 1.176 24 N HN 0.608 nan 8.380 nan 0.000 0.487 25 c N 3.713 122.271 118.600 -0.070 0.000 2.356 25 c HA 0.378 4.947 4.570 -0.001 0.000 0.324 25 c C -0.925 173.332 174.090 0.278 0.000 1.167 25 c CA -0.797 55.573 56.329 0.069 0.000 1.420 25 c CB -1.417 41.113 42.510 0.033 0.000 2.036 25 c HN 0.656 nan 8.230 nan 0.000 0.435 26 Y N 6.728 127.167 120.300 0.233 0.000 2.425 26 Y HA 0.529 5.078 4.550 -0.001 0.000 0.347 26 Y C 0.120 176.185 175.900 0.275 0.000 0.976 26 Y CA -0.406 57.885 58.100 0.318 0.000 1.190 26 Y CB 1.008 39.719 38.460 0.418 0.000 1.136 26 Y HN 0.663 nan 8.280 nan 0.000 0.517 27 V N 3.699 123.601 119.914 -0.020 0.000 2.435 27 V HA 0.918 5.038 4.120 -0.001 0.000 0.290 27 V C -0.416 175.672 176.094 -0.010 0.000 1.030 27 V CA -0.272 62.005 62.300 -0.039 0.000 0.881 27 V CB 0.899 32.670 31.823 -0.087 0.000 0.983 27 V HN 0.812 nan 8.190 nan 0.000 0.445 28 S N 1.811 117.559 115.700 0.081 0.000 2.607 28 S HA 0.821 5.290 4.470 -0.001 0.000 0.273 28 S C 0.609 175.336 174.600 0.212 0.000 1.148 28 S CA -0.001 58.259 58.200 0.099 0.000 0.833 28 S CB 1.232 64.325 63.200 -0.179 0.000 1.130 28 S HN 2.643 nan 8.310 nan 0.000 0.470 29 G N 0.455 109.318 108.800 0.105 0.000 2.168 29 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.257 29 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.257 29 G C -0.192 174.789 174.900 0.134 0.000 0.997 29 G CA 0.729 45.883 45.100 0.091 0.000 0.708 29 G HN 1.633 nan 8.290 nan 0.000 0.520 30 F N -1.059 118.951 119.950 0.099 0.000 2.408 30 F HA 0.915 5.442 4.527 -0.001 0.000 0.325 30 F C 0.195 176.187 175.800 0.320 0.000 1.082 30 F CA -1.792 56.242 58.000 0.055 0.000 1.032 30 F CB 1.361 40.232 39.000 -0.215 0.000 1.259 30 F HN 0.203 nan 8.300 nan 0.000 0.503 31 H N 0.814 120.162 119.070 0.462 0.000 3.153 31 H HA 0.262 4.818 4.556 -0.001 0.000 0.323 31 H C -3.012 172.620 175.328 0.507 0.000 1.096 31 H CA -1.311 55.033 56.048 0.493 0.000 1.385 31 H CB 2.777 32.694 29.762 0.259 0.000 2.027 31 H HN 0.474 nan 8.280 nan 0.000 0.499 32 P HA 0.024 nan 4.420 nan 0.000 0.288 32 P C 0.688 178.094 177.300 0.176 0.000 1.291 32 P CA 0.014 63.262 63.100 0.246 0.000 0.766 32 P CB 0.786 32.568 31.700 0.136 0.000 1.242 33 S N -2.521 112.999 115.700 -0.300 0.000 2.470 33 S HA -0.037 4.432 4.470 -0.001 0.000 0.225 33 S C 0.212 174.780 174.600 -0.055 0.000 1.006 33 S CA 0.189 58.077 58.200 -0.521 0.000 0.934 33 S CB -1.151 61.310 63.200 -1.231 0.000 0.778 33 S HN 0.350 nan 8.310 nan 0.000 0.517 34 D N 1.592 121.956 120.400 -0.060 0.000 2.434 34 D HA 0.506 5.145 4.640 -0.001 0.000 0.252 34 D C -0.512 175.781 176.300 -0.013 0.000 1.185 34 D CA 0.623 54.589 54.000 -0.057 0.000 0.886 34 D CB 0.411 41.156 40.800 -0.091 0.000 1.148 34 D HN 0.399 nan 8.370 nan 0.000 0.483 35 I N 0.970 121.506 120.570 -0.056 0.000 2.842 35 I HA 0.223 4.392 4.170 -0.001 0.000 0.297 35 I C -1.635 174.392 176.117 -0.151 0.000 1.380 35 I CA -0.766 60.467 61.300 -0.111 0.000 1.018 35 I CB 2.012 39.810 38.000 -0.337 0.000 1.311 35 I HN 0.236 nan 8.210 nan 0.000 0.439 36 E N 6.011 126.107 120.200 -0.174 0.000 2.165 36 E HA 0.635 4.985 4.350 -0.001 0.000 0.266 36 E C -2.009 174.415 176.600 -0.294 0.000 0.889 36 E CA -0.585 55.700 56.400 -0.191 0.000 0.756 36 E CB 1.889 31.514 29.700 -0.125 0.000 1.131 36 E HN 0.392 nan 8.360 nan 0.000 0.411 37 V N 4.609 124.248 119.914 -0.458 0.000 2.531 37 V HA 0.402 4.521 4.120 -0.001 0.000 0.301 37 V C -0.782 175.028 176.094 -0.473 0.000 1.034 37 V CA -0.876 61.050 62.300 -0.623 0.000 0.865 37 V CB 1.915 32.980 31.823 -1.265 0.000 0.995 37 V HN 0.734 nan 8.190 nan 0.000 0.424 38 D N 3.764 123.998 120.400 -0.277 0.000 2.619 38 D HA 0.587 5.226 4.640 -0.001 0.000 0.241 38 D C -0.711 175.524 176.300 -0.108 0.000 1.087 38 D CA -0.304 53.604 54.000 -0.153 0.000 0.851 38 D CB 2.797 43.539 40.800 -0.096 0.000 1.474 38 D HN 0.309 nan 8.370 nan 0.000 0.478 39 L N 1.895 123.080 121.223 -0.062 0.000 2.307 39 L HA 0.499 4.839 4.340 -0.001 0.000 0.282 39 L C -0.251 176.620 176.870 0.001 0.000 1.051 39 L CA -0.648 54.170 54.840 -0.037 0.000 0.804 39 L CB 0.964 42.992 42.059 -0.051 0.000 1.197 39 L HN 0.119 nan 8.230 nan 0.000 0.431 40 L N 3.574 124.816 121.223 0.031 0.000 2.362 40 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 40 L C -0.412 176.485 176.870 0.045 0.000 1.002 40 L CA -0.682 54.175 54.840 0.029 0.000 0.818 40 L CB 2.134 44.198 42.059 0.009 0.000 1.298 40 L HN 0.511 nan 8.230 nan 0.000 0.420 41 K N 3.171 123.550 120.400 -0.035 0.000 2.483 41 K HA 0.292 4.611 4.320 -0.001 0.000 0.256 41 K C -0.478 176.006 176.600 -0.194 0.000 0.961 41 K CA -0.489 55.651 56.287 -0.245 0.000 0.873 41 K CB 0.692 33.114 32.500 -0.130 0.000 1.107 41 K HN 0.637 nan 8.250 nan 0.000 0.432 42 N N 3.401 121.964 118.700 -0.228 0.000 2.714 42 N HA -0.224 4.515 4.740 -0.001 0.000 0.252 42 N C 0.544 176.014 175.510 -0.065 0.000 1.014 42 N CA 1.538 54.516 53.050 -0.120 0.000 0.735 42 N CB -1.225 37.198 38.487 -0.107 0.000 0.924 42 N HN 1.122 nan 8.380 nan 0.000 0.540 43 G N -1.164 107.607 108.800 -0.049 0.000 2.205 43 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.261 43 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.261 43 G C -0.206 174.680 174.900 -0.023 0.000 0.980 43 G CA 0.697 45.781 45.100 -0.026 0.000 0.632 43 G HN 0.581 nan 8.290 nan 0.000 0.533 44 E N 0.120 120.303 120.200 -0.028 0.000 2.195 44 E HA 0.476 4.825 4.350 -0.001 0.000 0.271 44 E C 0.192 176.786 176.600 -0.011 0.000 0.923 44 E CA -1.019 55.370 56.400 -0.018 0.000 0.790 44 E CB 1.663 31.352 29.700 -0.018 0.000 1.155 44 E HN 0.284 nan 8.360 nan 0.000 0.402 45 R N 3.122 123.617 120.500 -0.009 0.000 2.421 45 R HA 0.110 4.450 4.340 -0.001 0.000 0.305 45 R C -0.283 176.020 176.300 0.005 0.000 1.039 45 R CA -0.085 56.012 56.100 -0.006 0.000 1.003 45 R CB 0.171 30.464 30.300 -0.011 0.000 0.959 45 R HN 0.504 nan 8.270 nan 0.000 0.427 46 I N 4.877 125.455 120.570 0.013 0.000 2.496 46 I HA -0.032 4.138 4.170 -0.001 0.000 0.285 46 I C 1.123 177.249 176.117 0.015 0.000 1.080 46 I CA 0.250 61.564 61.300 0.024 0.000 1.404 46 I CB 1.406 39.429 38.000 0.038 0.000 1.403 46 I HN 0.743 nan 8.210 nan 0.000 0.539 47 E N 3.980 124.190 120.200 0.016 0.000 2.190 47 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 47 E C 0.655 177.262 176.600 0.012 0.000 0.978 47 E CA 0.496 56.903 56.400 0.013 0.000 0.839 47 E CB 0.277 29.984 29.700 0.011 0.000 0.787 47 E HN 0.304 nan 8.360 nan 0.000 0.473 48 K N 2.149 122.556 120.400 0.011 0.000 2.333 48 K HA 0.206 4.525 4.320 -0.001 0.000 0.241 48 K C -1.286 175.310 176.600 -0.006 0.000 1.193 48 K CA -0.089 56.201 56.287 0.005 0.000 1.142 48 K CB 0.175 32.681 32.500 0.010 0.000 1.731 48 K HN -0.091 nan 8.250 nan 0.000 0.344 49 V N 2.564 122.470 119.914 -0.013 0.000 2.487 49 V HA 0.315 4.435 4.120 -0.001 0.000 0.298 49 V C 0.014 176.042 176.094 -0.110 0.000 1.028 49 V CA -0.863 61.413 62.300 -0.039 0.000 0.860 49 V CB 1.994 33.836 31.823 0.033 0.000 0.991 49 V HN 0.462 nan 8.190 nan 0.000 0.427 50 E N 2.670 122.656 120.200 -0.358 0.000 2.243 50 E HA 0.712 5.061 4.350 -0.001 0.000 0.260 50 E C -1.242 174.925 176.600 -0.722 0.000 0.985 50 E CA -0.793 55.278 56.400 -0.549 0.000 0.858 50 E CB 2.050 31.363 29.700 -0.646 0.000 1.210 50 E HN 0.962 nan 8.360 nan 0.000 0.411 51 H N -2.403 116.301 119.070 -0.611 0.000 2.928 51 H HA 0.466 5.021 4.556 -0.001 0.000 0.371 51 H C -0.656 174.531 175.328 -0.234 0.000 1.186 51 H CA -1.083 54.578 56.048 -0.644 0.000 1.134 51 H CB 0.919 29.881 29.762 -1.333 0.000 1.824 51 H HN 0.437 nan 8.280 nan 0.000 0.554 52 S N 0.600 116.343 115.700 0.072 0.000 2.606 52 S HA 0.093 4.562 4.470 -0.001 0.000 0.257 52 S C -0.271 174.398 174.600 0.114 0.000 1.327 52 S CA -0.710 57.566 58.200 0.128 0.000 0.984 52 S CB 0.339 63.664 63.200 0.208 0.000 0.941 52 S HN 0.693 nan 8.310 nan 0.000 0.576 53 D N 0.923 121.370 120.400 0.079 0.000 2.308 53 D HA 0.219 4.858 4.640 -0.001 0.000 0.251 53 D C 0.040 176.374 176.300 0.057 0.000 1.127 53 D CA -0.363 53.676 54.000 0.064 0.000 0.876 53 D CB 0.676 41.495 40.800 0.031 0.000 1.176 53 D HN 0.481 nan 8.370 nan 0.000 0.446 54 L N 2.407 123.672 121.223 0.070 0.000 2.601 54 L HA 0.017 4.356 4.340 -0.001 0.000 0.277 54 L C 0.195 177.069 176.870 0.007 0.000 1.219 54 L CA 1.091 55.958 54.840 0.045 0.000 0.915 54 L CB 0.081 42.169 42.059 0.049 0.000 1.160 54 L HN 0.292 nan 8.230 nan 0.000 0.494 55 S N 3.850 119.452 115.700 -0.164 0.000 2.720 55 S HA 0.893 5.362 4.470 -0.001 0.000 0.287 55 S C -1.079 173.294 174.600 -0.377 0.000 1.168 55 S CA -0.389 57.612 58.200 -0.332 0.000 0.832 55 S CB 0.898 63.796 63.200 -0.502 0.000 1.166 55 S HN 0.580 nan 8.310 nan 0.000 0.493 56 F N -0.731 119.022 119.950 -0.328 0.000 2.685 56 F HA 0.837 5.363 4.527 -0.001 0.000 0.315 56 F C -0.119 175.707 175.800 0.045 0.000 1.126 56 F CA -0.965 56.906 58.000 -0.216 0.000 0.950 56 F CB 0.783 39.558 39.000 -0.374 0.000 1.360 56 F HN 0.428 nan 8.300 nan 0.000 0.469 57 S N 0.061 115.921 115.700 0.266 0.000 2.623 57 S HA 0.265 4.735 4.470 -0.001 0.000 0.278 57 S C 0.879 175.444 174.600 -0.058 0.000 1.148 57 S CA -0.501 57.766 58.200 0.111 0.000 1.028 57 S CB 1.064 64.317 63.200 0.088 0.000 1.145 57 S HN 0.744 nan 8.310 nan 0.000 0.523 58 K N 1.594 121.911 120.400 -0.139 0.000 2.148 58 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 58 K C 0.887 177.236 176.600 -0.419 0.000 1.050 58 K CA 1.721 57.841 56.287 -0.278 0.000 0.942 58 K CB -0.476 31.918 32.500 -0.176 0.000 0.724 58 K HN 0.635 nan 8.250 nan 0.000 0.446 59 D N -2.051 118.210 120.400 -0.231 0.000 2.319 59 D HA -0.073 4.566 4.640 -0.001 0.000 0.230 59 D C -0.150 176.134 176.300 -0.025 0.000 1.094 59 D CA -0.068 53.847 54.000 -0.142 0.000 0.856 59 D CB -0.574 40.215 40.800 -0.019 0.000 0.915 59 D HN 0.440 nan 8.370 nan 0.000 0.517 60 W N 0.185 121.469 121.300 -0.027 0.000 1.828 60 W HA -0.285 4.375 4.660 -0.001 0.000 0.253 60 W C 0.369 176.674 176.519 -0.358 0.000 1.019 60 W CA 0.491 57.705 57.345 -0.220 0.000 0.447 60 W CB -2.466 26.826 29.460 -0.279 0.000 2.033 60 W HN 0.195 nan 8.180 nan 0.000 1.268 61 S N 0.696 116.384 115.700 -0.021 0.000 2.580 61 S HA 0.609 5.079 4.470 -0.001 0.000 0.274 61 S C -0.184 174.256 174.600 -0.267 0.000 1.329 61 S CA -0.640 57.495 58.200 -0.108 0.000 1.036 61 S CB 0.835 64.046 63.200 0.018 0.000 0.919 61 S HN 0.069 nan 8.310 nan 0.000 0.515 62 F N 1.598 121.326 119.950 -0.370 0.000 2.370 62 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 62 F C 0.230 175.654 175.800 -0.626 0.000 1.116 62 F CA -0.671 56.972 58.000 -0.595 0.000 1.123 62 F CB 0.759 39.168 39.000 -0.986 0.000 1.238 62 F HN 0.751 nan 8.300 nan 0.000 0.536 63 Y N -0.367 119.899 120.300 -0.057 0.000 2.504 63 Y HA 0.826 5.375 4.550 -0.001 0.000 0.344 63 Y C -1.991 174.062 175.900 0.254 0.000 1.023 63 Y CA -1.662 56.478 58.100 0.067 0.000 1.020 63 Y CB 1.168 39.645 38.460 0.029 0.000 1.282 63 Y HN 0.448 nan 8.280 nan 0.000 0.454 64 L N 4.061 125.570 121.223 0.476 0.000 2.422 64 L HA 0.515 4.855 4.340 -0.001 0.000 0.264 64 L C -1.570 175.600 176.870 0.500 0.000 0.984 64 L CA -1.126 53.969 54.840 0.426 0.000 0.819 64 L CB 2.504 44.810 42.059 0.412 0.000 1.330 64 L HN 0.730 nan 8.230 nan 0.000 0.410 65 L N 2.743 124.247 121.223 0.468 0.000 2.280 65 L HA 0.503 4.842 4.340 -0.001 0.000 0.287 65 L C -1.241 175.828 176.870 0.331 0.000 1.023 65 L CA 0.051 55.192 54.840 0.501 0.000 0.819 65 L CB 0.673 43.000 42.059 0.446 0.000 1.212 65 L HN 0.248 nan 8.230 nan 0.000 0.420 66 Y N 5.554 126.000 120.300 0.242 0.000 2.323 66 Y HA 0.593 5.142 4.550 -0.001 0.000 0.331 66 Y C -0.413 175.561 175.900 0.123 0.000 1.092 66 Y CA -0.115 58.050 58.100 0.110 0.000 1.150 66 Y CB 1.237 39.714 38.460 0.028 0.000 1.200 66 Y HN 0.606 nan 8.280 nan 0.000 0.472 67 Y N -1.051 119.332 120.300 0.138 0.000 2.638 67 Y HA 0.798 5.348 4.550 -0.001 0.000 0.335 67 Y C -0.948 175.020 175.900 0.114 0.000 1.155 67 Y CA -1.238 56.909 58.100 0.080 0.000 1.046 67 Y CB 1.932 40.434 38.460 0.070 0.000 1.303 67 Y HN 0.531 nan 8.280 nan 0.000 0.460 68 T N 0.547 115.282 114.554 0.302 0.000 2.957 68 T HA 0.269 4.619 4.350 -0.001 0.000 0.336 68 T C -1.731 172.992 174.700 0.038 0.000 1.462 68 T CA -0.759 61.439 62.100 0.164 0.000 1.073 68 T CB 1.452 70.319 68.868 -0.002 0.000 1.319 68 T HN 0.806 nan 8.240 nan 0.000 0.485 69 E N 2.249 122.349 120.200 -0.168 0.000 2.384 69 E HA 0.494 4.843 4.350 -0.001 0.000 0.266 69 E C -0.650 175.892 176.600 -0.098 0.000 1.012 69 E CA -0.037 56.074 56.400 -0.482 0.000 0.901 69 E CB 0.487 29.914 29.700 -0.455 0.000 0.967 69 E HN 0.430 nan 8.360 nan 0.000 0.435 70 F N -1.152 118.563 119.950 -0.392 0.000 2.713 70 F HA 0.430 4.956 4.527 -0.001 0.000 0.311 70 F C -1.338 174.314 175.800 -0.246 0.000 1.141 70 F CA -1.234 56.590 58.000 -0.294 0.000 0.939 70 F CB 1.200 39.944 39.000 -0.426 0.000 1.325 70 F HN 0.068 nan 8.300 nan 0.000 0.453 71 T N 3.807 118.056 114.554 -0.509 0.000 2.912 71 T HA 0.502 4.852 4.350 -0.001 0.000 0.326 71 T C -2.784 171.614 174.700 -0.503 0.000 1.080 71 T CA -1.122 60.662 62.100 -0.527 0.000 1.000 71 T CB 1.136 69.871 68.868 -0.222 0.000 1.008 71 T HN 0.381 nan 8.240 nan 0.000 0.473 72 P HA 0.277 nan 4.420 nan 0.000 0.267 72 P C -0.081 177.231 177.300 0.019 0.000 1.201 72 P CA -0.002 62.953 63.100 -0.241 0.000 0.775 72 P CB 0.584 32.226 31.700 -0.096 0.000 0.854 73 T N -0.761 113.909 114.554 0.193 0.000 2.787 73 T HA 0.142 4.492 4.350 -0.001 0.000 0.297 73 T C 0.845 175.645 174.700 0.167 0.000 1.221 73 T CA -0.508 61.676 62.100 0.140 0.000 1.006 73 T CB 1.262 70.204 68.868 0.124 0.000 1.328 73 T HN 0.472 nan 8.240 nan 0.000 0.509 74 E N 0.299 120.562 120.200 0.106 0.000 2.072 74 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 74 E C 1.547 178.202 176.600 0.092 0.000 0.985 74 E CA 1.129 57.581 56.400 0.088 0.000 0.801 74 E CB 0.125 29.857 29.700 0.053 0.000 0.750 74 E HN 0.443 nan 8.360 nan 0.000 0.452 75 K N 0.091 120.542 120.400 0.086 0.000 2.308 75 K HA 0.072 4.392 4.320 -0.001 0.000 0.197 75 K C -0.025 176.615 176.600 0.066 0.000 1.049 75 K CA 0.097 56.422 56.287 0.063 0.000 0.991 75 K CB -0.042 32.482 32.500 0.040 0.000 0.836 75 K HN -0.033 nan 8.250 nan 0.000 0.500 76 D N 3.328 123.787 120.400 0.099 0.000 2.383 76 D HA 0.088 4.728 4.640 -0.001 0.000 0.252 76 D C -0.395 175.937 176.300 0.053 0.000 1.166 76 D CA 0.401 54.416 54.000 0.026 0.000 0.879 76 D CB 0.839 41.674 40.800 0.058 0.000 1.164 76 D HN 0.137 nan 8.370 nan 0.000 0.462 77 E N 1.832 121.979 120.200 -0.088 0.000 2.191 77 E HA 0.344 4.694 4.350 -0.001 0.000 0.278 77 E C -0.689 175.811 176.600 -0.167 0.000 0.972 77 E CA -0.603 55.810 56.400 0.022 0.000 0.804 77 E CB 1.274 30.990 29.700 0.026 0.000 1.110 77 E HN 0.354 nan 8.360 nan 0.000 0.394 78 Y N 0.423 120.901 120.300 0.297 0.000 2.524 78 Y HA 0.686 5.235 4.550 -0.001 0.000 0.344 78 Y C 0.074 176.083 175.900 0.182 0.000 1.012 78 Y CA -0.780 57.426 58.100 0.178 0.000 1.068 78 Y CB 2.261 40.747 38.460 0.042 0.000 1.249 78 Y HN 0.611 nan 8.280 nan 0.000 0.468 79 A N 0.409 123.366 122.820 0.228 0.000 2.609 79 A HA 0.654 4.974 4.320 -0.001 0.000 0.291 79 A C -1.923 175.707 177.584 0.076 0.000 1.096 79 A CA -0.740 51.390 52.037 0.155 0.000 0.684 79 A CB 1.139 20.200 19.000 0.102 0.000 1.282 79 A HN 0.836 nan 8.150 nan 0.000 0.412 80 c N 1.037 119.670 118.600 0.054 0.000 2.319 80 c HA 0.802 5.371 4.570 -0.001 0.000 0.323 80 c C 0.072 174.147 174.090 -0.025 0.000 1.277 80 c CA -0.473 55.854 56.329 -0.004 0.000 1.517 80 c CB 0.042 42.552 42.510 0.001 0.000 2.206 80 c HN 0.875 nan 8.230 nan 0.000 0.486 81 R N 4.972 125.435 120.500 -0.061 0.000 2.295 81 R HA 0.755 5.095 4.340 -0.001 0.000 0.324 81 R C -1.564 174.665 176.300 -0.119 0.000 0.968 81 R CA -0.290 55.769 56.100 -0.069 0.000 0.837 81 R CB 1.161 31.427 30.300 -0.056 0.000 1.133 81 R HN 0.657 nan 8.270 nan 0.000 0.450 82 V N 4.338 124.188 119.914 -0.106 0.000 2.604 82 V HA 0.406 4.526 4.120 -0.001 0.000 0.305 82 V C -0.641 175.394 176.094 -0.099 0.000 1.043 82 V CA -0.965 61.249 62.300 -0.144 0.000 0.888 82 V CB 1.896 33.624 31.823 -0.159 0.000 0.995 82 V HN 0.755 nan 8.190 nan 0.000 0.429 83 N N 2.241 120.878 118.700 -0.104 0.000 2.238 83 N HA 0.564 5.303 4.740 -0.001 0.000 0.302 83 N C -1.335 174.175 175.510 -0.000 0.000 1.072 83 N CA -0.410 52.611 53.050 -0.049 0.000 0.792 83 N CB 1.859 40.313 38.487 -0.056 0.000 1.425 83 N HN 0.925 nan 8.380 nan 0.000 0.478 84 H N 0.836 119.850 119.070 -0.094 0.000 3.003 84 H HA 0.149 4.704 4.556 -0.001 0.000 0.327 84 H C 0.602 175.912 175.328 -0.029 0.000 1.353 84 H CA -0.359 55.643 56.048 -0.077 0.000 1.142 84 H CB 1.304 31.011 29.762 -0.091 0.000 1.864 84 H HN 0.233 nan 8.280 nan 0.000 0.529 85 V N 0.510 120.156 119.914 -0.448 0.000 2.594 85 V HA -0.168 3.951 4.120 -0.001 0.000 0.253 85 V C 1.929 178.022 176.094 -0.002 0.000 1.069 85 V CA 2.323 64.506 62.300 -0.195 0.000 1.082 85 V CB -1.570 30.121 31.823 -0.220 0.000 0.680 85 V HN 0.794 nan 8.190 nan 0.000 0.469 86 T N -1.720 112.946 114.554 0.186 0.000 3.160 86 T HA 0.261 4.610 4.350 -0.001 0.000 0.257 86 T C 0.474 175.248 174.700 0.124 0.000 1.147 86 T CA 0.275 62.493 62.100 0.197 0.000 1.064 86 T CB -0.662 68.377 68.868 0.285 0.000 0.949 86 T HN 0.466 nan 8.240 nan 0.000 0.526 87 L N 2.102 123.386 121.223 0.101 0.000 2.313 87 L HA 0.408 4.747 4.340 -0.001 0.000 0.283 87 L C 1.514 178.401 176.870 0.028 0.000 1.013 87 L CA -0.748 54.126 54.840 0.057 0.000 0.816 87 L CB 1.903 43.992 42.059 0.050 0.000 1.236 87 L HN 0.152 nan 8.230 nan 0.000 0.419 88 S N 1.737 117.450 115.700 0.021 0.000 2.402 88 S HA -0.095 4.374 4.470 -0.001 0.000 0.229 88 S C 0.460 175.062 174.600 0.004 0.000 1.021 88 S CA 0.387 58.594 58.200 0.011 0.000 0.974 88 S CB -0.159 63.048 63.200 0.011 0.000 0.800 88 S HN 0.750 nan 8.310 nan 0.000 0.484 89 Q N -0.229 119.574 119.800 0.004 0.000 2.462 89 Q HA 0.629 4.969 4.340 -0.001 0.000 0.285 89 Q C -3.506 172.491 176.000 -0.005 0.000 1.035 89 Q CA -2.673 53.128 55.803 -0.002 0.000 0.799 89 Q CB 0.827 29.564 28.738 -0.002 0.000 1.452 89 Q HN -0.076 nan 8.270 nan 0.000 0.404 90 P HA 0.013 nan 4.420 nan 0.000 0.264 90 P C -1.130 176.160 177.300 -0.017 0.000 1.193 90 P CA -0.023 63.063 63.100 -0.022 0.000 0.763 90 P CB 0.408 32.089 31.700 -0.030 0.000 0.810 91 K N 4.307 124.695 120.400 -0.020 0.000 2.258 91 K HA 0.352 4.671 4.320 -0.001 0.000 0.284 91 K C -0.745 175.847 176.600 -0.014 0.000 1.051 91 K CA -0.040 56.239 56.287 -0.012 0.000 0.923 91 K CB -0.172 32.322 32.500 -0.010 0.000 1.046 91 K HN 0.336 nan 8.250 nan 0.000 0.474 92 I N 4.779 125.348 120.570 -0.001 0.000 2.354 92 I HA 0.306 4.475 4.170 -0.001 0.000 0.292 92 I C -0.824 175.309 176.117 0.027 0.000 0.989 92 I CA -1.258 60.046 61.300 0.008 0.000 1.188 92 I CB 1.853 39.859 38.000 0.009 0.000 1.342 92 I HN 0.212 nan 8.210 nan 0.000 0.457 93 V N 6.449 126.388 119.914 0.042 0.000 2.407 93 V HA 0.285 4.404 4.120 -0.001 0.000 0.291 93 V C 0.078 176.236 176.094 0.106 0.000 1.018 93 V CA -1.003 61.339 62.300 0.070 0.000 0.842 93 V CB 1.437 33.308 31.823 0.080 0.000 0.996 93 V HN 0.648 nan 8.190 nan 0.000 0.426 94 K N 3.180 123.644 120.400 0.107 0.000 2.382 94 K HA 0.112 4.431 4.320 -0.001 0.000 0.275 94 K C -0.394 176.339 176.600 0.221 0.000 1.009 94 K CA -0.277 56.098 56.287 0.146 0.000 0.970 94 K CB 0.957 33.514 32.500 0.095 0.000 0.934 94 K HN 0.684 nan 8.250 nan 0.000 0.479 95 W N 4.140 125.499 121.300 0.098 0.000 2.266 95 W HA 0.050 4.710 4.660 -0.001 0.000 0.317 95 W C -0.513 176.080 176.519 0.123 0.000 1.310 95 W CA -0.136 57.279 57.345 0.117 0.000 1.207 95 W CB 0.478 30.019 29.460 0.136 0.000 1.199 95 W HN 0.427 nan 8.180 nan 0.000 0.544 96 D N 5.851 126.004 120.400 -0.412 0.000 2.481 96 D HA 0.145 4.784 4.640 -0.001 0.000 0.246 96 D C 1.264 177.119 176.300 -0.742 0.000 1.109 96 D CA -0.568 53.118 54.000 -0.524 0.000 0.845 96 D CB 1.227 41.916 40.800 -0.184 0.000 1.160 96 D HN 0.688 nan 8.370 nan 0.000 0.534 97 R N 2.110 122.022 120.500 -0.980 0.000 2.341 97 R HA -0.029 4.310 4.340 -0.001 0.000 0.213 97 R C -0.325 175.890 176.300 -0.141 0.000 1.082 97 R CA 0.888 56.640 56.100 -0.581 0.000 1.017 97 R CB 0.109 30.134 30.300 -0.458 0.000 0.860 97 R HN 0.150 nan 8.270 nan 0.000 0.473 98 D N 0.107 120.416 120.400 -0.152 0.000 2.424 98 D HA 0.241 4.881 4.640 -0.001 0.000 0.220 98 D C 0.239 176.529 176.300 -0.017 0.000 1.150 98 D CA 0.271 54.240 54.000 -0.052 0.000 0.831 98 D CB 0.424 41.189 40.800 -0.059 0.000 0.981 98 D HN 0.264 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.604 119.600 0.007 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.329 55.300 0.048 0.000 0.988 99 M CB 0.000 32.622 32.600 0.036 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411