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 3mgo_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 0.000 176.311 176.300 0.019 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1 I N 0.148 120.719 120.570 0.001 0.000 2.692 1 I HA 0.347 4.516 4.170 -0.001 0.000 0.284 1 I C -0.790 175.372 176.117 0.074 0.000 1.159 1 I CA 0.650 61.954 61.300 0.006 0.000 1.423 1 I CB 0.432 38.397 38.000 -0.060 0.000 1.380 1 I HN 0.608 nan 8.210 nan 0.000 0.580 2 Q N 5.692 125.554 119.800 0.104 0.000 2.285 2 Q HA 0.587 4.926 4.340 -0.001 0.000 0.269 2 Q C -1.278 174.842 176.000 0.200 0.000 1.030 2 Q CA -0.789 55.129 55.803 0.192 0.000 0.788 2 Q CB 2.453 31.283 28.738 0.154 0.000 1.266 2 Q HN 0.663 nan 8.270 nan 0.000 0.438 3 R N 0.981 121.652 120.500 0.286 0.000 2.480 3 R HA 0.403 4.743 4.340 -0.001 0.000 0.306 3 R C -0.382 176.054 176.300 0.226 0.000 0.958 3 R CA -0.683 55.548 56.100 0.219 0.000 0.861 3 R CB 2.093 32.502 30.300 0.183 0.000 1.171 3 R HN 0.440 nan 8.270 nan 0.000 0.445 4 T N 3.814 118.462 114.554 0.156 0.000 2.919 4 T HA 0.213 4.562 4.350 -0.001 0.000 0.302 4 T C -2.065 172.667 174.700 0.054 0.000 1.031 4 T CA -1.495 60.664 62.100 0.099 0.000 1.127 4 T CB 0.553 69.477 68.868 0.094 0.000 0.952 4 T HN 0.318 nan 8.240 nan 0.000 0.540 5 P HA 0.261 nan 4.420 nan 0.000 0.276 5 P C -0.734 176.591 177.300 0.041 0.000 1.235 5 P CA -0.352 62.765 63.100 0.029 0.000 0.772 5 P CB 0.520 32.092 31.700 -0.214 0.000 0.871 6 K N 2.972 123.420 120.400 0.080 0.000 2.218 6 K HA 0.476 4.796 4.320 -0.001 0.000 0.276 6 K C 0.082 176.717 176.600 0.058 0.000 1.022 6 K CA -0.396 55.930 56.287 0.064 0.000 0.946 6 K CB 0.536 33.079 32.500 0.071 0.000 1.000 6 K HN 0.456 nan 8.250 nan 0.000 0.468 7 I N 2.382 122.997 120.570 0.074 0.000 2.498 7 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 7 I C -0.659 175.554 176.117 0.161 0.000 1.032 7 I CA -0.738 60.621 61.300 0.097 0.000 1.073 7 I CB 1.955 39.992 38.000 0.061 0.000 1.251 7 I HN 0.406 nan 8.210 nan 0.000 0.426 8 Q N 5.399 125.354 119.800 0.259 0.000 2.304 8 Q HA 0.576 4.915 4.340 -0.001 0.000 0.270 8 Q C -1.392 174.892 176.000 0.472 0.000 1.035 8 Q CA -0.805 55.207 55.803 0.348 0.000 0.781 8 Q CB 3.545 32.492 28.738 0.347 0.000 1.261 8 Q HN 0.416 nan 8.270 nan 0.000 0.444 9 V N 3.514 123.677 119.914 0.414 0.000 2.417 9 V HA 0.648 4.767 4.120 -0.001 0.000 0.291 9 V C -0.892 175.520 176.094 0.531 0.000 1.024 9 V CA -0.680 61.820 62.300 0.334 0.000 0.861 9 V CB 0.213 32.189 31.823 0.254 0.000 0.985 9 V HN 0.756 nan 8.190 nan 0.000 0.436 10 Y N 1.436 121.824 120.300 0.145 0.000 2.702 10 Y HA 0.739 5.288 4.550 -0.001 0.000 0.336 10 Y C -0.374 175.528 175.900 0.004 0.000 1.203 10 Y CA -1.295 56.937 58.100 0.219 0.000 1.072 10 Y CB 0.872 39.449 38.460 0.194 0.000 1.327 10 Y HN 0.577 nan 8.280 nan 0.000 0.456 11 S N 1.078 116.928 115.700 0.249 0.000 2.617 11 S HA 0.442 4.912 4.470 -0.001 0.000 0.283 11 S C 0.804 175.532 174.600 0.213 0.000 1.189 11 S CA -0.493 57.785 58.200 0.130 0.000 1.036 11 S CB 2.177 65.580 63.200 0.337 0.000 1.014 11 S HN 1.042 nan 8.310 nan 0.000 0.522 12 R N 0.944 121.528 120.500 0.140 0.000 2.073 12 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 12 R C 0.218 176.430 176.300 -0.147 0.000 1.134 12 R CA 1.238 57.329 56.100 -0.016 0.000 0.952 12 R CB -0.214 30.040 30.300 -0.078 0.000 0.850 12 R HN 0.802 nan 8.270 nan 0.000 0.433 13 H N -0.314 118.864 119.070 0.180 0.000 2.651 13 H HA 0.324 4.879 4.556 -0.001 0.000 0.353 13 H C -2.296 173.135 175.328 0.172 0.000 1.178 13 H CA -2.626 53.508 56.048 0.144 0.000 1.224 13 H CB 1.165 30.993 29.762 0.110 0.000 1.702 13 H HN 0.055 nan 8.280 nan 0.000 0.550 14 P HA -0.026 nan 4.420 nan 0.000 0.262 14 P C -0.565 176.873 177.300 0.230 0.000 1.182 14 P CA 0.080 63.311 63.100 0.219 0.000 0.761 14 P CB 0.222 32.013 31.700 0.152 0.000 0.795 15 A N 4.079 127.069 122.820 0.284 0.000 2.522 15 A HA 0.109 4.428 4.320 -0.001 0.000 0.256 15 A C 0.185 177.868 177.584 0.165 0.000 1.086 15 A CA 0.247 52.465 52.037 0.303 0.000 0.763 15 A CB -0.394 18.904 19.000 0.495 0.000 1.024 15 A HN 0.538 nan 8.150 nan 0.000 0.502 16 E N 2.940 123.198 120.200 0.097 0.000 2.244 16 E HA 0.154 4.504 4.350 -0.001 0.000 0.260 16 E C -1.049 175.561 176.600 0.016 0.000 0.884 16 E CA -1.067 55.362 56.400 0.049 0.000 0.777 16 E CB 1.158 30.872 29.700 0.023 0.000 1.197 16 E HN 0.685 nan 8.360 nan 0.000 0.416 17 N N 1.463 120.183 118.700 0.033 0.000 2.294 17 N HA -0.014 4.726 4.740 -0.001 0.000 0.263 17 N C 1.065 176.568 175.510 -0.011 0.000 1.281 17 N CA 1.498 54.561 53.050 0.022 0.000 0.846 17 N CB 0.834 39.343 38.487 0.037 0.000 1.061 17 N HN 0.957 nan 8.380 nan 0.000 0.478 18 G N 1.383 110.163 108.800 -0.034 0.000 2.176 18 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 18 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 18 G C -0.158 174.698 174.900 -0.073 0.000 0.979 18 G CA 0.010 45.083 45.100 -0.045 0.000 0.641 18 G HN 0.554 nan 8.290 nan 0.000 0.530 19 K N 1.381 121.721 120.400 -0.100 0.000 2.244 19 K HA 0.562 4.881 4.320 -0.001 0.000 0.260 19 K C 0.668 177.155 176.600 -0.187 0.000 0.951 19 K CA 0.002 56.219 56.287 -0.116 0.000 0.826 19 K CB 1.821 34.270 32.500 -0.086 0.000 1.108 19 K HN 0.436 nan 8.250 nan 0.000 0.433 20 S N 2.553 118.149 115.700 -0.173 0.000 2.558 20 S HA 0.044 4.513 4.470 -0.001 0.000 0.287 20 S C 0.177 174.652 174.600 -0.208 0.000 1.321 20 S CA -0.233 57.839 58.200 -0.213 0.000 1.048 20 S CB 0.420 63.531 63.200 -0.150 0.000 0.844 20 S HN 0.755 nan 8.310 nan 0.000 0.512 21 N N -0.168 118.374 118.700 -0.263 0.000 3.308 21 N HA 0.483 5.222 4.740 -0.001 0.000 0.276 21 N C -2.251 173.277 175.510 0.030 0.000 1.533 21 N CA -0.741 52.288 53.050 -0.035 0.000 0.878 21 N CB 0.899 39.303 38.487 -0.138 0.000 1.566 21 N HN 0.601 nan 8.380 nan 0.000 0.546 22 F N 1.028 121.172 119.950 0.323 0.000 2.518 22 F HA 0.477 5.003 4.527 -0.001 0.000 0.323 22 F C -0.092 175.688 175.800 -0.034 0.000 1.129 22 F CA -0.735 57.395 58.000 0.217 0.000 0.920 22 F CB 1.555 40.612 39.000 0.094 0.000 1.160 22 F HN 0.241 nan 8.300 nan 0.000 0.440 23 L N 5.530 126.550 121.223 -0.339 0.000 2.278 23 L HA 0.434 4.774 4.340 -0.001 0.000 0.287 23 L C -0.692 175.933 176.870 -0.409 0.000 1.072 23 L CA -0.008 54.303 54.840 -0.881 0.000 0.819 23 L CB -0.062 41.119 42.059 -1.463 0.000 1.176 23 L HN 0.439 nan 8.230 nan 0.000 0.435 24 N N 3.799 122.194 118.700 -0.509 0.000 2.399 24 N HA 0.374 5.113 4.740 -0.001 0.000 0.295 24 N C -1.341 173.925 175.510 -0.407 0.000 1.048 24 N CA -0.323 52.440 53.050 -0.479 0.000 0.886 24 N CB 1.820 39.734 38.487 -0.954 0.000 1.185 24 N HN 0.608 nan 8.380 nan 0.000 0.487 25 c N 3.872 122.427 118.600 -0.074 0.000 2.344 25 c HA 0.409 4.979 4.570 -0.001 0.000 0.326 25 c C -0.997 173.275 174.090 0.303 0.000 1.201 25 c CA -0.759 55.623 56.329 0.088 0.000 1.410 25 c CB -1.278 41.267 42.510 0.057 0.000 2.070 25 c HN 0.661 nan 8.230 nan 0.000 0.445 26 Y N 6.573 127.031 120.300 0.263 0.000 2.353 26 Y HA 0.568 5.117 4.550 -0.001 0.000 0.340 26 Y C -0.034 176.036 175.900 0.284 0.000 0.972 26 Y CA -0.551 57.746 58.100 0.329 0.000 1.157 26 Y CB 1.254 39.968 38.460 0.423 0.000 1.157 26 Y HN 0.673 nan 8.280 nan 0.000 0.495 27 V N 3.735 123.602 119.914 -0.078 0.000 2.459 27 V HA 0.948 5.067 4.120 -0.001 0.000 0.295 27 V C -0.579 175.500 176.094 -0.026 0.000 1.029 27 V CA -0.220 62.055 62.300 -0.041 0.000 0.874 27 V CB 0.890 32.715 31.823 0.002 0.000 0.985 27 V HN 0.832 nan 8.190 nan 0.000 0.438 28 S N 1.970 117.700 115.700 0.051 0.000 2.638 28 S HA 0.854 5.323 4.470 -0.001 0.000 0.274 28 S C 0.645 175.342 174.600 0.161 0.000 1.157 28 S CA -0.041 58.203 58.200 0.073 0.000 0.826 28 S CB 1.168 64.270 63.200 -0.163 0.000 1.139 28 S HN 2.620 nan 8.310 nan 0.000 0.474 29 G N 0.295 109.127 108.800 0.053 0.000 2.168 29 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.257 29 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.257 29 G C -0.210 174.755 174.900 0.108 0.000 0.997 29 G CA 0.707 45.843 45.100 0.060 0.000 0.708 29 G HN 1.637 nan 8.290 nan 0.000 0.520 30 F N -0.989 119.013 119.950 0.087 0.000 2.450 30 F HA 0.920 5.447 4.527 -0.001 0.000 0.328 30 F C 0.078 176.051 175.800 0.288 0.000 1.068 30 F CA -1.708 56.313 58.000 0.035 0.000 1.007 30 F CB 1.518 40.354 39.000 -0.273 0.000 1.251 30 F HN 0.201 nan 8.300 nan 0.000 0.492 31 H N 1.026 120.365 119.070 0.450 0.000 3.140 31 H HA 0.281 4.836 4.556 -0.001 0.000 0.336 31 H C -3.021 172.607 175.328 0.501 0.000 1.142 31 H CA -1.302 55.035 56.048 0.480 0.000 1.308 31 H CB 2.904 32.817 29.762 0.252 0.000 1.970 31 H HN 0.472 nan 8.280 nan 0.000 0.521 32 P HA 0.041 nan 4.420 nan 0.000 0.302 32 P C 0.704 178.115 177.300 0.184 0.000 1.301 32 P CA 0.007 63.193 63.100 0.142 0.000 0.745 32 P CB 0.723 32.487 31.700 0.107 0.000 1.331 33 S N -2.839 112.725 115.700 -0.226 0.000 2.470 33 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 33 S C 0.485 175.065 174.600 -0.032 0.000 1.006 33 S CA 0.163 58.132 58.200 -0.386 0.000 0.934 33 S CB -0.927 61.579 63.200 -1.156 0.000 0.778 33 S HN 0.278 nan 8.310 nan 0.000 0.517 34 D N 1.833 122.211 120.400 -0.037 0.000 2.472 34 D HA 0.409 5.048 4.640 -0.001 0.000 0.248 34 D C -0.439 175.862 176.300 0.001 0.000 1.174 34 D CA 0.684 54.659 54.000 -0.041 0.000 0.883 34 D CB 0.491 41.251 40.800 -0.067 0.000 1.149 34 D HN 0.437 nan 8.370 nan 0.000 0.488 35 I N 1.021 121.555 120.570 -0.061 0.000 2.828 35 I HA 0.140 4.310 4.170 -0.001 0.000 0.295 35 I C -1.341 174.685 176.117 -0.151 0.000 1.459 35 I CA -0.647 60.581 61.300 -0.120 0.000 1.015 35 I CB 1.804 39.576 38.000 -0.381 0.000 1.345 35 I HN 0.117 nan 8.210 nan 0.000 0.449 36 E N 5.903 126.001 120.200 -0.170 0.000 2.165 36 E HA 0.575 4.924 4.350 -0.001 0.000 0.266 36 E C -1.499 174.927 176.600 -0.291 0.000 0.889 36 E CA -0.725 55.562 56.400 -0.188 0.000 0.756 36 E CB 2.739 32.363 29.700 -0.126 0.000 1.131 36 E HN 0.246 nan 8.360 nan 0.000 0.411 37 V N 3.500 123.139 119.914 -0.458 0.000 2.525 37 V HA 0.319 4.438 4.120 -0.001 0.000 0.299 37 V C -0.776 175.010 176.094 -0.514 0.000 1.034 37 V CA -0.873 61.044 62.300 -0.639 0.000 0.863 37 V CB 1.892 32.947 31.823 -1.280 0.000 0.999 37 V HN 0.655 nan 8.190 nan 0.000 0.423 38 D N 3.704 123.930 120.400 -0.289 0.000 2.619 38 D HA 0.587 5.227 4.640 -0.001 0.000 0.241 38 D C -0.970 175.263 176.300 -0.111 0.000 1.087 38 D CA -0.442 53.460 54.000 -0.163 0.000 0.851 38 D CB 2.764 43.504 40.800 -0.101 0.000 1.474 38 D HN 0.185 nan 8.370 nan 0.000 0.478 39 L N 1.839 123.024 121.223 -0.063 0.000 2.275 39 L HA 0.418 4.758 4.340 -0.001 0.000 0.288 39 L C -0.173 176.701 176.870 0.006 0.000 1.046 39 L CA -0.312 54.509 54.840 -0.031 0.000 0.805 39 L CB 0.899 42.933 42.059 -0.040 0.000 1.193 39 L HN 0.184 nan 8.230 nan 0.000 0.426 40 L N 3.602 124.844 121.223 0.032 0.000 2.325 40 L HA 0.572 4.911 4.340 -0.001 0.000 0.278 40 L C 0.074 176.967 176.870 0.039 0.000 1.023 40 L CA -0.703 54.153 54.840 0.027 0.000 0.811 40 L CB 1.524 43.588 42.059 0.010 0.000 1.249 40 L HN 0.536 nan 8.230 nan 0.000 0.431 41 K N 3.492 123.868 120.400 -0.040 0.000 2.572 41 K HA 0.256 4.575 4.320 -0.001 0.000 0.244 41 K C -0.551 175.934 176.600 -0.192 0.000 0.965 41 K CA -0.415 55.734 56.287 -0.230 0.000 0.943 41 K CB 0.432 32.856 32.500 -0.126 0.000 1.154 41 K HN 0.667 nan 8.250 nan 0.000 0.447 42 N N 3.027 121.602 118.700 -0.207 0.000 2.754 42 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 42 N C 0.550 176.023 175.510 -0.063 0.000 1.093 42 N CA 1.478 54.459 53.050 -0.116 0.000 0.699 42 N CB -1.290 37.133 38.487 -0.106 0.000 1.016 42 N HN 1.081 nan 8.380 nan 0.000 0.552 43 G N -0.844 107.927 108.800 -0.049 0.000 2.284 43 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.230 43 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.230 43 G C -0.195 174.690 174.900 -0.024 0.000 1.021 43 G CA 0.396 45.479 45.100 -0.027 0.000 0.619 43 G HN 0.505 nan 8.290 nan 0.000 0.510 44 E N 1.832 122.015 120.200 -0.030 0.000 2.259 44 E HA 0.394 4.743 4.350 -0.001 0.000 0.281 44 E C 0.871 177.462 176.600 -0.014 0.000 1.037 44 E CA -0.598 55.789 56.400 -0.020 0.000 0.854 44 E CB 0.577 30.265 29.700 -0.019 0.000 1.051 44 E HN 0.676 nan 8.360 nan 0.000 0.409 45 R N 2.979 123.473 120.500 -0.011 0.000 2.643 45 R HA 0.243 4.582 4.340 -0.001 0.000 0.270 45 R C -0.274 176.027 176.300 0.002 0.000 1.061 45 R CA -0.221 55.874 56.100 -0.008 0.000 1.107 45 R CB 0.350 30.640 30.300 -0.016 0.000 0.999 45 R HN 0.392 nan 8.270 nan 0.000 0.460 46 I N 2.359 122.934 120.570 0.009 0.000 2.396 46 I HA 0.064 4.233 4.170 -0.001 0.000 0.292 46 I C 0.907 177.031 176.117 0.010 0.000 0.999 46 I CA -0.367 60.944 61.300 0.018 0.000 1.310 46 I CB 1.756 39.775 38.000 0.031 0.000 1.404 46 I HN 0.799 nan 8.210 nan 0.000 0.496 47 E N 2.904 123.110 120.200 0.010 0.000 2.102 47 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 47 E C 0.679 177.282 176.600 0.005 0.000 0.971 47 E CA 0.538 56.943 56.400 0.008 0.000 0.821 47 E CB 0.203 29.907 29.700 0.007 0.000 0.777 47 E HN 0.276 nan 8.360 nan 0.000 0.460 48 K N 1.849 122.249 120.400 0.000 0.000 2.737 48 K HA 0.096 4.415 4.320 -0.001 0.000 0.251 48 K C -1.371 175.210 176.600 -0.032 0.000 1.280 48 K CA 0.027 56.306 56.287 -0.012 0.000 1.219 48 K CB -0.139 32.357 32.500 -0.007 0.000 1.587 48 K HN -0.163 nan 8.250 nan 0.000 0.279 49 V N 2.316 122.213 119.914 -0.030 0.000 2.409 49 V HA 0.310 4.429 4.120 -0.001 0.000 0.291 49 V C -0.023 176.004 176.094 -0.112 0.000 1.020 49 V CA -0.867 61.402 62.300 -0.052 0.000 0.848 49 V CB 1.541 33.388 31.823 0.039 0.000 0.990 49 V HN 0.478 nan 8.190 nan 0.000 0.430 50 E N 3.835 123.808 120.200 -0.379 0.000 2.232 50 E HA 0.601 4.950 4.350 -0.001 0.000 0.265 50 E C -0.810 175.433 176.600 -0.595 0.000 1.001 50 E CA -0.688 55.381 56.400 -0.552 0.000 0.870 50 E CB 1.533 30.780 29.700 -0.756 0.000 1.175 50 E HN 0.901 nan 8.360 nan 0.000 0.407 51 H N -1.701 117.108 119.070 -0.434 0.000 2.961 51 H HA 0.362 4.918 4.556 -0.001 0.000 0.371 51 H C -0.782 174.481 175.328 -0.108 0.000 1.190 51 H CA -1.022 54.757 56.048 -0.449 0.000 1.138 51 H CB 1.075 30.130 29.762 -1.178 0.000 1.816 51 H HN 0.553 nan 8.280 nan 0.000 0.551 52 S N 1.658 117.439 115.700 0.136 0.000 2.606 52 S HA 0.030 4.499 4.470 -0.001 0.000 0.257 52 S C -0.075 174.595 174.600 0.116 0.000 1.327 52 S CA -0.620 57.651 58.200 0.119 0.000 0.984 52 S CB 0.502 63.791 63.200 0.149 0.000 0.941 52 S HN 0.620 nan 8.310 nan 0.000 0.576 53 D N 0.787 121.224 120.400 0.062 0.000 2.350 53 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 53 D C 0.069 176.384 176.300 0.025 0.000 1.119 53 D CA -0.381 53.650 54.000 0.052 0.000 0.886 53 D CB 0.663 41.474 40.800 0.017 0.000 1.195 53 D HN 0.479 nan 8.370 nan 0.000 0.437 54 L N 2.198 123.444 121.223 0.038 0.000 2.628 54 L HA 0.017 4.356 4.340 -0.001 0.000 0.274 54 L C 0.135 176.990 176.870 -0.026 0.000 1.209 54 L CA 1.041 55.889 54.840 0.013 0.000 0.930 54 L CB 0.013 42.084 42.059 0.020 0.000 1.183 54 L HN 0.253 nan 8.230 nan 0.000 0.492 55 S N 3.936 119.513 115.700 -0.204 0.000 2.697 55 S HA 0.886 5.355 4.470 -0.001 0.000 0.289 55 S C -1.044 173.325 174.600 -0.384 0.000 1.149 55 S CA -0.532 57.438 58.200 -0.384 0.000 0.850 55 S CB 0.931 63.797 63.200 -0.557 0.000 1.151 55 S HN 0.520 nan 8.310 nan 0.000 0.491 56 F N -0.587 119.240 119.950 -0.204 0.000 2.643 56 F HA 0.838 5.364 4.527 -0.001 0.000 0.314 56 F C -0.096 175.774 175.800 0.116 0.000 1.096 56 F CA -0.947 56.987 58.000 -0.110 0.000 0.953 56 F CB 0.814 39.604 39.000 -0.350 0.000 1.345 56 F HN 0.389 nan 8.300 nan 0.000 0.468 57 S N 0.468 116.367 115.700 0.332 0.000 2.686 57 S HA 0.241 4.710 4.470 -0.001 0.000 0.270 57 S C 1.134 175.728 174.600 -0.010 0.000 1.194 57 S CA -0.677 57.606 58.200 0.138 0.000 0.990 57 S CB 1.231 64.474 63.200 0.071 0.000 1.029 57 S HN 0.818 nan 8.310 nan 0.000 0.560 58 K N 0.990 121.315 120.400 -0.123 0.000 2.103 58 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 58 K C 0.717 177.050 176.600 -0.446 0.000 1.048 58 K CA 1.903 58.025 56.287 -0.276 0.000 0.930 58 K CB -0.365 32.024 32.500 -0.185 0.000 0.716 58 K HN 0.681 nan 8.250 nan 0.000 0.444 59 D N -1.802 118.450 120.400 -0.248 0.000 2.325 59 D HA -0.110 4.529 4.640 -0.001 0.000 0.234 59 D C -0.190 176.073 176.300 -0.062 0.000 1.122 59 D CA 0.017 53.913 54.000 -0.173 0.000 0.850 59 D CB -0.657 40.116 40.800 -0.045 0.000 0.921 59 D HN 0.495 nan 8.370 nan 0.000 0.513 60 W N -0.018 121.233 121.300 -0.082 0.000 1.828 60 W HA -0.287 4.372 4.660 -0.001 0.000 0.253 60 W C 0.343 176.626 176.519 -0.394 0.000 1.019 60 W CA 0.494 57.652 57.345 -0.313 0.000 0.447 60 W CB -2.321 26.921 29.460 -0.363 0.000 2.033 60 W HN 0.215 nan 8.180 nan 0.000 1.268 61 S N 0.881 116.562 115.700 -0.031 0.000 2.548 61 S HA 0.593 5.062 4.470 -0.001 0.000 0.277 61 S C -0.121 174.352 174.600 -0.212 0.000 1.315 61 S CA -0.703 57.447 58.200 -0.084 0.000 1.050 61 S CB 0.699 63.901 63.200 0.002 0.000 0.918 61 S HN 0.071 nan 8.310 nan 0.000 0.497 62 F N 1.974 121.740 119.950 -0.307 0.000 2.406 62 F HA 0.512 5.038 4.527 -0.001 0.000 0.327 62 F C 0.330 175.787 175.800 -0.571 0.000 1.153 62 F CA -0.490 57.207 58.000 -0.506 0.000 1.218 62 F CB 0.557 39.078 39.000 -0.798 0.000 1.215 62 F HN 0.762 nan 8.300 nan 0.000 0.570 63 Y N -0.579 119.692 120.300 -0.048 0.000 2.544 63 Y HA 0.816 5.366 4.550 -0.001 0.000 0.342 63 Y C -2.032 174.006 175.900 0.229 0.000 1.062 63 Y CA -1.778 56.350 58.100 0.046 0.000 1.023 63 Y CB 1.106 39.575 38.460 0.015 0.000 1.308 63 Y HN 0.460 nan 8.280 nan 0.000 0.457 64 L N 3.939 125.408 121.223 0.409 0.000 2.445 64 L HA 0.525 4.865 4.340 -0.001 0.000 0.262 64 L C -1.632 175.509 176.870 0.453 0.000 0.974 64 L CA -1.110 53.949 54.840 0.365 0.000 0.822 64 L CB 2.554 44.825 42.059 0.353 0.000 1.339 64 L HN 0.747 nan 8.230 nan 0.000 0.409 65 L N 2.687 124.165 121.223 0.425 0.000 2.294 65 L HA 0.506 4.845 4.340 -0.001 0.000 0.283 65 L C -1.270 175.809 176.870 0.347 0.000 1.015 65 L CA 0.057 55.180 54.840 0.472 0.000 0.831 65 L CB 0.649 42.944 42.059 0.392 0.000 1.217 65 L HN 0.257 nan 8.230 nan 0.000 0.420 66 Y N 5.468 125.946 120.300 0.296 0.000 2.334 66 Y HA 0.590 5.139 4.550 -0.001 0.000 0.328 66 Y C -0.457 175.577 175.900 0.224 0.000 1.130 66 Y CA 0.031 58.260 58.100 0.215 0.000 1.163 66 Y CB 1.265 39.775 38.460 0.085 0.000 1.207 66 Y HN 0.603 nan 8.280 nan 0.000 0.471 67 Y N -0.941 119.441 120.300 0.137 0.000 2.592 67 Y HA 0.751 5.300 4.550 -0.001 0.000 0.334 67 Y C -1.041 174.930 175.900 0.120 0.000 1.136 67 Y CA -1.302 56.843 58.100 0.075 0.000 1.042 67 Y CB 1.698 40.185 38.460 0.046 0.000 1.325 67 Y HN 0.531 nan 8.280 nan 0.000 0.457 68 T N 0.884 115.559 114.554 0.202 0.000 2.889 68 T HA 0.285 4.634 4.350 -0.001 0.000 0.315 68 T C -1.820 172.905 174.700 0.041 0.000 1.291 68 T CA -0.670 61.488 62.100 0.097 0.000 1.028 68 T CB 1.769 70.618 68.868 -0.032 0.000 1.235 68 T HN 0.854 nan 8.240 nan 0.000 0.491 69 E N 2.269 122.379 120.200 -0.150 0.000 2.290 69 E HA 0.524 4.873 4.350 -0.001 0.000 0.277 69 E C -0.919 175.597 176.600 -0.141 0.000 1.035 69 E CA -0.393 55.695 56.400 -0.520 0.000 0.873 69 E CB 0.354 29.764 29.700 -0.483 0.000 1.029 69 E HN 0.413 nan 8.360 nan 0.000 0.419 70 F N 0.693 120.394 119.950 -0.415 0.000 2.662 70 F HA 0.550 5.076 4.527 -0.001 0.000 0.312 70 F C -1.346 174.315 175.800 -0.232 0.000 1.113 70 F CA -1.202 56.626 58.000 -0.286 0.000 0.951 70 F CB 1.499 40.266 39.000 -0.388 0.000 1.344 70 F HN 0.064 nan 8.300 nan 0.000 0.462 71 T N 3.589 117.836 114.554 -0.512 0.000 2.934 71 T HA 0.481 4.830 4.350 -0.001 0.000 0.328 71 T C -2.842 171.605 174.700 -0.422 0.000 1.068 71 T CA -1.106 60.671 62.100 -0.538 0.000 1.018 71 T CB 1.164 69.895 68.868 -0.228 0.000 1.009 71 T HN 0.367 nan 8.240 nan 0.000 0.471 72 P HA 0.324 nan 4.420 nan 0.000 0.269 72 P C 0.069 177.417 177.300 0.081 0.000 1.209 72 P CA -0.155 62.906 63.100 -0.065 0.000 0.776 72 P CB 0.626 32.358 31.700 0.054 0.000 0.876 73 T N -2.197 112.486 114.554 0.214 0.000 2.626 73 T HA 0.345 4.694 4.350 -0.001 0.000 0.279 73 T C 0.820 175.615 174.700 0.159 0.000 0.983 73 T CA -0.617 61.568 62.100 0.141 0.000 1.059 73 T CB 1.103 70.036 68.868 0.108 0.000 1.396 73 T HN 0.241 nan 8.240 nan 0.000 0.519 74 E N 0.439 120.700 120.200 0.102 0.000 2.076 74 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 74 E C 2.050 178.698 176.600 0.081 0.000 0.979 74 E CA 0.657 57.105 56.400 0.080 0.000 0.807 74 E CB 0.046 29.775 29.700 0.049 0.000 0.761 74 E HN 0.585 nan 8.360 nan 0.000 0.454 75 K N 0.856 121.300 120.400 0.073 0.000 2.166 75 K HA 0.015 4.335 4.320 -0.001 0.000 0.201 75 K C 0.062 176.694 176.600 0.054 0.000 1.052 75 K CA 0.479 56.797 56.287 0.052 0.000 0.969 75 K CB -0.366 32.154 32.500 0.032 0.000 0.761 75 K HN -0.130 nan 8.250 nan 0.000 0.459 76 D N 3.251 123.697 120.400 0.077 0.000 2.531 76 D HA 0.016 4.655 4.640 -0.001 0.000 0.239 76 D C -0.122 176.193 176.300 0.025 0.000 1.144 76 D CA 0.737 54.745 54.000 0.015 0.000 0.869 76 D CB 0.568 41.420 40.800 0.087 0.000 1.160 76 D HN 0.132 nan 8.370 nan 0.000 0.484 77 E N 1.938 122.064 120.200 -0.124 0.000 2.204 77 E HA 0.357 4.707 4.350 -0.001 0.000 0.276 77 E C -0.541 175.924 176.600 -0.225 0.000 0.974 77 E CA -0.557 55.827 56.400 -0.028 0.000 0.815 77 E CB 1.336 31.032 29.700 -0.008 0.000 1.119 77 E HN 0.359 nan 8.360 nan 0.000 0.393 78 Y N -0.266 120.194 120.300 0.266 0.000 2.536 78 Y HA 0.660 5.209 4.550 -0.001 0.000 0.347 78 Y C 0.067 176.074 175.900 0.179 0.000 1.000 78 Y CA -0.786 57.425 58.100 0.185 0.000 1.051 78 Y CB 2.379 40.910 38.460 0.119 0.000 1.259 78 Y HN 0.630 nan 8.280 nan 0.000 0.468 79 A N 0.372 123.336 122.820 0.240 0.000 2.610 79 A HA 0.647 4.966 4.320 -0.001 0.000 0.291 79 A C -1.983 175.651 177.584 0.083 0.000 1.086 79 A CA -0.739 51.393 52.037 0.158 0.000 0.677 79 A CB 1.101 20.163 19.000 0.103 0.000 1.278 79 A HN 0.829 nan 8.150 nan 0.000 0.414 80 c N 1.079 119.715 118.600 0.060 0.000 2.319 80 c HA 0.783 5.352 4.570 -0.001 0.000 0.323 80 c C 0.073 174.153 174.090 -0.017 0.000 1.277 80 c CA -0.498 55.833 56.329 0.005 0.000 1.517 80 c CB 0.173 42.689 42.510 0.010 0.000 2.206 80 c HN 0.826 nan 8.230 nan 0.000 0.486 81 R N 5.149 125.616 120.500 -0.054 0.000 2.229 81 R HA 0.681 5.020 4.340 -0.001 0.000 0.332 81 R C -1.592 174.642 176.300 -0.110 0.000 0.989 81 R CA -0.225 55.837 56.100 -0.063 0.000 0.842 81 R CB 1.030 31.297 30.300 -0.056 0.000 1.119 81 R HN 0.659 nan 8.270 nan 0.000 0.456 82 V N 4.671 124.528 119.914 -0.095 0.000 2.487 82 V HA 0.316 4.436 4.120 -0.001 0.000 0.298 82 V C -0.561 175.479 176.094 -0.090 0.000 1.028 82 V CA -0.911 61.311 62.300 -0.131 0.000 0.860 82 V CB 1.767 33.511 31.823 -0.132 0.000 0.991 82 V HN 0.727 nan 8.190 nan 0.000 0.427 83 N N 2.793 121.434 118.700 -0.098 0.000 2.269 83 N HA 0.544 5.283 4.740 -0.001 0.000 0.304 83 N C -1.202 174.305 175.510 -0.004 0.000 1.072 83 N CA -0.425 52.596 53.050 -0.048 0.000 0.802 83 N CB 1.483 39.936 38.487 -0.057 0.000 1.348 83 N HN 0.882 nan 8.380 nan 0.000 0.484 84 H N 1.921 120.931 119.070 -0.100 0.000 3.064 84 H HA 0.164 4.719 4.556 -0.001 0.000 0.352 84 H C -0.134 175.171 175.328 -0.038 0.000 1.260 84 H CA -0.523 55.470 56.048 -0.091 0.000 1.160 84 H CB 1.634 31.329 29.762 -0.112 0.000 1.879 84 H HN 0.295 nan 8.280 nan 0.000 0.544 85 V N 3.094 122.655 119.914 -0.588 0.000 2.688 85 V HA -0.195 3.924 4.120 -0.001 0.000 0.256 85 V C 1.894 177.922 176.094 -0.109 0.000 1.084 85 V CA 2.912 65.026 62.300 -0.310 0.000 1.103 85 V CB -0.625 31.001 31.823 -0.328 0.000 0.688 85 V HN 0.864 nan 8.190 nan 0.000 0.480 86 T N -2.270 112.313 114.554 0.048 0.000 3.129 86 T HA 0.248 4.598 4.350 -0.001 0.000 0.251 86 T C 0.409 175.178 174.700 0.115 0.000 1.117 86 T CA 0.023 62.222 62.100 0.164 0.000 1.034 86 T CB -0.322 68.736 68.868 0.316 0.000 0.968 86 T HN 0.354 nan 8.240 nan 0.000 0.526 87 L N 2.210 123.484 121.223 0.085 0.000 2.305 87 L HA 0.419 4.758 4.340 -0.001 0.000 0.284 87 L C 1.505 178.388 176.870 0.021 0.000 1.013 87 L CA -0.782 54.089 54.840 0.053 0.000 0.819 87 L CB 1.881 43.971 42.059 0.051 0.000 1.227 87 L HN 0.155 nan 8.230 nan 0.000 0.417 88 S N 1.771 117.482 115.700 0.018 0.000 2.419 88 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 88 S C 0.475 175.076 174.600 0.002 0.000 1.016 88 S CA 0.486 58.691 58.200 0.008 0.000 0.974 88 S CB -0.204 63.001 63.200 0.010 0.000 0.786 88 S HN 0.757 nan 8.310 nan 0.000 0.492 89 Q N -0.184 119.619 119.800 0.005 0.000 2.377 89 Q HA 0.622 4.961 4.340 -0.001 0.000 0.279 89 Q C -3.508 172.491 176.000 -0.002 0.000 1.049 89 Q CA -2.593 53.209 55.803 -0.001 0.000 0.825 89 Q CB 0.964 29.702 28.738 0.000 0.000 1.401 89 Q HN -0.074 nan 8.270 nan 0.000 0.404 90 P HA -0.040 nan 4.420 nan 0.000 0.262 90 P C -1.173 176.120 177.300 -0.011 0.000 1.182 90 P CA 0.175 63.265 63.100 -0.017 0.000 0.761 90 P CB 0.419 32.104 31.700 -0.025 0.000 0.795 91 K N 4.201 124.594 120.400 -0.012 0.000 2.227 91 K HA 0.305 4.625 4.320 -0.001 0.000 0.280 91 K C -0.475 176.122 176.600 -0.004 0.000 1.041 91 K CA -0.446 55.839 56.287 -0.003 0.000 0.905 91 K CB 0.360 32.861 32.500 0.002 0.000 1.068 91 K HN 0.343 nan 8.250 nan 0.000 0.470 92 I N 5.503 126.077 120.570 0.007 0.000 2.339 92 I HA 0.214 4.383 4.170 -0.001 0.000 0.290 92 I C -0.481 175.656 176.117 0.034 0.000 0.994 92 I CA -0.855 60.454 61.300 0.015 0.000 1.191 92 I CB 1.370 39.379 38.000 0.015 0.000 1.343 92 I HN 0.303 nan 8.210 nan 0.000 0.458 93 V N 7.016 126.959 119.914 0.049 0.000 2.378 93 V HA 0.303 4.422 4.120 -0.001 0.000 0.288 93 V C 0.388 176.549 176.094 0.111 0.000 1.016 93 V CA -1.044 61.302 62.300 0.076 0.000 0.840 93 V CB 1.492 33.367 31.823 0.088 0.000 0.994 93 V HN 0.633 nan 8.190 nan 0.000 0.431 94 K N 3.160 123.627 120.400 0.111 0.000 2.355 94 K HA 0.131 4.450 4.320 -0.001 0.000 0.270 94 K C -0.422 176.314 176.600 0.228 0.000 1.003 94 K CA -0.332 56.045 56.287 0.150 0.000 0.957 94 K CB 0.992 33.552 32.500 0.100 0.000 0.939 94 K HN 0.688 nan 8.250 nan 0.000 0.482 95 W N 4.027 125.385 121.300 0.097 0.000 2.356 95 W HA 0.063 4.722 4.660 -0.001 0.000 0.311 95 W C -0.599 175.989 176.519 0.115 0.000 1.328 95 W CA -0.256 57.155 57.345 0.109 0.000 1.251 95 W CB 0.391 29.921 29.460 0.116 0.000 1.280 95 W HN 0.425 nan 8.180 nan 0.000 0.524 96 D N 5.199 125.412 120.400 -0.311 0.000 2.344 96 D HA 0.230 4.870 4.640 -0.001 0.000 0.239 96 D C 1.162 177.073 176.300 -0.649 0.000 1.064 96 D CA -0.392 53.345 54.000 -0.438 0.000 0.829 96 D CB 1.192 41.906 40.800 -0.144 0.000 1.129 96 D HN 0.576 nan 8.370 nan 0.000 0.506 97 R N 1.870 121.880 120.500 -0.816 0.000 2.139 97 R HA -0.120 4.220 4.340 -0.001 0.000 0.243 97 R C 0.319 176.536 176.300 -0.139 0.000 1.145 97 R CA 1.234 57.022 56.100 -0.520 0.000 0.976 97 R CB 0.144 30.213 30.300 -0.385 0.000 0.866 97 R HN 0.419 nan 8.270 nan 0.000 0.449 98 D N -0.626 119.698 120.400 -0.127 0.000 2.325 98 D HA 0.122 4.761 4.640 -0.001 0.000 0.225 98 D C 0.482 176.780 176.300 -0.004 0.000 1.096 98 D CA 0.634 54.610 54.000 -0.039 0.000 0.844 98 D CB 0.327 41.101 40.800 -0.043 0.000 0.925 98 D HN 0.195 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.609 119.600 0.015 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.336 55.300 0.060 0.000 0.988 99 M CB 0.000 32.630 32.600 0.050 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411