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 3o3d_1_B 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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 4.068 124.631 120.570 -0.012 0.000 2.826 1 I HA -0.094 4.079 4.170 0.006 0.000 0.295 1 I C -0.107 176.050 176.117 0.065 0.000 1.213 1 I CA 1.118 62.413 61.300 -0.009 0.000 1.436 1 I CB 0.302 38.241 38.000 -0.102 0.000 1.348 1 I HN 0.555 nan 8.210 nan 0.000 0.570 2 Q N 7.049 126.909 119.800 0.100 0.000 2.305 2 Q HA 0.586 4.930 4.340 0.006 0.000 0.271 2 Q C -1.156 174.959 176.000 0.192 0.000 1.046 2 Q CA -0.939 54.977 55.803 0.188 0.000 0.798 2 Q CB 2.836 31.668 28.738 0.157 0.000 1.286 2 Q HN 0.550 nan 8.270 nan 0.000 0.435 3 R N 0.844 121.510 120.500 0.276 0.000 2.621 3 R HA 0.498 4.842 4.340 0.006 0.000 0.292 3 R C -0.852 175.567 176.300 0.198 0.000 0.969 3 R CA -0.708 55.518 56.100 0.210 0.000 0.887 3 R CB 2.090 32.505 30.300 0.192 0.000 1.180 3 R HN 0.450 nan 8.270 nan 0.000 0.450 4 T N 4.666 119.294 114.554 0.124 0.000 2.869 4 T HA 0.202 4.555 4.350 0.006 0.000 0.295 4 T C -2.146 172.563 174.700 0.014 0.000 0.987 4 T CA -1.252 60.882 62.100 0.056 0.000 1.109 4 T CB 0.819 69.725 68.868 0.064 0.000 0.932 4 T HN 0.316 nan 8.240 nan 0.000 0.518 5 P HA 0.263 nan 4.420 nan 0.000 0.271 5 P C -0.673 176.625 177.300 -0.003 0.000 1.216 5 P CA -0.547 62.522 63.100 -0.051 0.000 0.776 5 P CB 0.583 32.097 31.700 -0.309 0.000 0.881 6 K N 2.990 123.417 120.400 0.045 0.000 2.240 6 K HA 0.490 4.814 4.320 0.006 0.000 0.271 6 K C -0.188 176.438 176.600 0.043 0.000 1.018 6 K CA -0.328 55.987 56.287 0.048 0.000 0.874 6 K CB 0.273 32.813 32.500 0.068 0.000 1.098 6 K HN 0.395 nan 8.250 nan 0.000 0.458 7 I N 3.058 123.658 120.570 0.050 0.000 2.378 7 I HA 0.289 4.462 4.170 0.006 0.000 0.291 7 I C -0.240 175.959 176.117 0.137 0.000 0.992 7 I CA -0.630 60.710 61.300 0.067 0.000 1.154 7 I CB 1.584 39.601 38.000 0.029 0.000 1.315 7 I HN 0.297 nan 8.210 nan 0.000 0.448 8 Q N 5.444 125.383 119.800 0.232 0.000 2.337 8 Q HA 0.653 4.997 4.340 0.006 0.000 0.270 8 Q C -1.401 174.864 176.000 0.440 0.000 1.043 8 Q CA -0.859 55.134 55.803 0.316 0.000 0.794 8 Q CB 3.430 32.361 28.738 0.322 0.000 1.281 8 Q HN 0.405 nan 8.270 nan 0.000 0.446 9 V N 3.361 123.516 119.914 0.402 0.000 2.487 9 V HA 0.657 4.780 4.120 0.006 0.000 0.298 9 V C -1.074 175.313 176.094 0.488 0.000 1.028 9 V CA -0.775 61.714 62.300 0.314 0.000 0.860 9 V CB 0.514 32.467 31.823 0.217 0.000 0.991 9 V HN 0.772 nan 8.190 nan 0.000 0.427 10 Y N 1.440 121.815 120.300 0.126 0.000 2.702 10 Y HA 0.734 5.288 4.550 0.007 0.000 0.336 10 Y C -0.395 175.515 175.900 0.015 0.000 1.203 10 Y CA -1.246 56.987 58.100 0.222 0.000 1.072 10 Y CB 0.854 39.428 38.460 0.189 0.000 1.327 10 Y HN 0.583 nan 8.280 nan 0.000 0.456 11 S N 1.241 117.117 115.700 0.294 0.000 2.617 11 S HA 0.438 4.912 4.470 0.006 0.000 0.283 11 S C 0.839 175.550 174.600 0.185 0.000 1.189 11 S CA -0.473 57.809 58.200 0.137 0.000 1.036 11 S CB 2.157 65.569 63.200 0.354 0.000 1.014 11 S HN 1.043 nan 8.310 nan 0.000 0.522 12 R N 0.807 121.339 120.500 0.053 0.000 2.083 12 R HA -0.087 4.256 4.340 0.006 0.000 0.237 12 R C 0.143 176.291 176.300 -0.254 0.000 1.137 12 R CA 1.361 57.384 56.100 -0.128 0.000 0.951 12 R CB -0.189 29.936 30.300 -0.292 0.000 0.851 12 R HN 0.785 nan 8.270 nan 0.000 0.434 13 H N -0.657 118.522 119.070 0.182 0.000 2.651 13 H HA 0.354 4.914 4.556 0.006 0.000 0.353 13 H C -2.311 173.122 175.328 0.176 0.000 1.178 13 H CA -2.887 53.248 56.048 0.146 0.000 1.224 13 H CB 1.136 30.966 29.762 0.113 0.000 1.702 13 H HN 0.049 nan 8.280 nan 0.000 0.550 14 P HA 0.046 nan 4.420 nan 0.000 0.264 14 P C -0.589 176.845 177.300 0.223 0.000 1.193 14 P CA -0.020 63.212 63.100 0.220 0.000 0.763 14 P CB 0.270 32.060 31.700 0.149 0.000 0.810 15 A N 3.023 126.003 122.820 0.266 0.000 2.409 15 A HA 0.296 4.619 4.320 0.006 0.000 0.262 15 A C 0.225 177.897 177.584 0.147 0.000 1.113 15 A CA -0.035 52.164 52.037 0.270 0.000 0.790 15 A CB -0.174 19.129 19.000 0.504 0.000 1.046 15 A HN 0.606 nan 8.150 nan 0.000 0.496 16 E N 3.073 123.324 120.200 0.085 0.000 2.260 16 E HA 0.192 4.546 4.350 0.006 0.000 0.266 16 E C -1.086 175.524 176.600 0.016 0.000 0.887 16 E CA -0.869 55.558 56.400 0.045 0.000 0.777 16 E CB 0.774 30.490 29.700 0.027 0.000 1.205 16 E HN 0.694 nan 8.360 nan 0.000 0.414 17 N N 2.452 121.168 118.700 0.028 0.000 2.411 17 N HA 0.092 4.835 4.740 0.006 0.000 0.261 17 N C 0.872 176.377 175.510 -0.009 0.000 1.248 17 N CA 1.727 54.788 53.050 0.018 0.000 0.885 17 N CB 1.012 39.520 38.487 0.034 0.000 1.062 17 N HN 0.906 nan 8.380 nan 0.000 0.471 18 G N 1.221 110.001 108.800 -0.033 0.000 2.175 18 G HA2 -0.289 3.675 3.960 0.006 0.000 0.244 18 G HA3 -0.289 3.675 3.960 0.006 0.000 0.244 18 G C 0.213 175.078 174.900 -0.057 0.000 0.982 18 G CA 0.263 45.341 45.100 -0.037 0.000 0.641 18 G HN 0.625 nan 8.290 nan 0.000 0.527 19 K N 1.193 121.548 120.400 -0.076 0.000 2.265 19 K HA 0.601 4.924 4.320 0.006 0.000 0.267 19 K C 0.533 177.052 176.600 -0.134 0.000 0.994 19 K CA -0.086 56.154 56.287 -0.078 0.000 0.860 19 K CB 1.089 33.559 32.500 -0.048 0.000 1.099 19 K HN 0.122 nan 8.250 nan 0.000 0.448 20 S N 3.194 118.824 115.700 -0.117 0.000 2.560 20 S HA 0.096 4.569 4.470 0.006 0.000 0.284 20 S C -0.311 174.227 174.600 -0.104 0.000 1.327 20 S CA -0.082 58.026 58.200 -0.153 0.000 1.055 20 S CB 0.242 63.380 63.200 -0.104 0.000 0.868 20 S HN 0.806 nan 8.310 nan 0.000 0.506 21 N N 1.367 119.974 118.700 -0.156 0.000 3.364 21 N HA 0.482 5.225 4.740 0.006 0.000 0.294 21 N C -2.132 173.429 175.510 0.085 0.000 1.562 21 N CA -0.552 52.539 53.050 0.069 0.000 0.862 21 N CB 0.671 39.127 38.487 -0.052 0.000 1.691 21 N HN 0.506 nan 8.380 nan 0.000 0.572 22 F N 0.825 120.916 119.950 0.235 0.000 2.529 22 F HA 0.510 5.040 4.527 0.005 0.000 0.320 22 F C -0.203 175.564 175.800 -0.055 0.000 1.118 22 F CA -0.737 57.347 58.000 0.139 0.000 0.915 22 F CB 1.628 40.630 39.000 0.002 0.000 1.161 22 F HN 0.233 nan 8.300 nan 0.000 0.445 23 L N 4.999 126.005 121.223 -0.361 0.000 2.275 23 L HA 0.528 4.872 4.340 0.006 0.000 0.288 23 L C -0.924 175.674 176.870 -0.454 0.000 1.046 23 L CA -0.171 54.117 54.840 -0.920 0.000 0.805 23 L CB 0.401 41.453 42.059 -1.678 0.000 1.193 23 L HN 0.451 nan 8.230 nan 0.000 0.426 24 N N 3.551 121.924 118.700 -0.545 0.000 2.314 24 N HA 0.415 5.158 4.740 0.006 0.000 0.304 24 N C -1.457 173.825 175.510 -0.380 0.000 1.073 24 N CA -0.326 52.444 53.050 -0.467 0.000 0.822 24 N CB 1.917 39.812 38.487 -0.987 0.000 1.280 24 N HN 0.637 nan 8.380 nan 0.000 0.489 25 c N 3.575 122.144 118.600 -0.052 0.000 2.322 25 c HA 0.469 5.042 4.570 0.006 0.000 0.324 25 c C -1.021 173.254 174.090 0.308 0.000 1.249 25 c CA -0.727 55.658 56.329 0.094 0.000 1.453 25 c CB -1.237 41.302 42.510 0.048 0.000 2.145 25 c HN 0.667 nan 8.230 nan 0.000 0.466 26 Y N 6.423 126.883 120.300 0.266 0.000 2.331 26 Y HA 0.610 5.163 4.550 0.005 0.000 0.338 26 Y C -0.222 175.841 175.900 0.271 0.000 0.976 26 Y CA -0.668 57.628 58.100 0.327 0.000 1.137 26 Y CB 1.448 40.155 38.460 0.412 0.000 1.172 26 Y HN 0.667 nan 8.280 nan 0.000 0.478 27 V N 3.677 123.527 119.914 -0.107 0.000 2.409 27 V HA 0.882 5.005 4.120 0.006 0.000 0.291 27 V C -0.544 175.504 176.094 -0.077 0.000 1.020 27 V CA -0.367 61.874 62.300 -0.099 0.000 0.848 27 V CB 0.703 32.445 31.823 -0.135 0.000 0.990 27 V HN 0.827 nan 8.190 nan 0.000 0.430 28 S N 2.250 117.937 115.700 -0.022 0.000 2.627 28 S HA 0.900 5.373 4.470 0.006 0.000 0.283 28 S C 0.688 175.422 174.600 0.224 0.000 1.127 28 S CA -0.042 58.200 58.200 0.069 0.000 0.863 28 S CB 1.497 64.620 63.200 -0.129 0.000 1.121 28 S HN 2.645 nan 8.310 nan 0.000 0.479 29 G N 0.317 109.213 108.800 0.160 0.000 2.143 29 G HA2 -0.181 3.783 3.960 0.006 0.000 0.249 29 G HA3 -0.181 3.783 3.960 0.006 0.000 0.249 29 G C -0.242 174.759 174.900 0.168 0.000 0.981 29 G CA 0.437 45.614 45.100 0.128 0.000 0.665 29 G HN 1.581 nan 8.290 nan 0.000 0.528 30 F N -0.519 119.486 119.950 0.091 0.000 2.440 30 F HA 0.914 5.444 4.527 0.004 0.000 0.328 30 F C 0.089 176.058 175.800 0.283 0.000 1.070 30 F CA -1.864 56.160 58.000 0.039 0.000 1.011 30 F CB 1.391 40.237 39.000 -0.256 0.000 1.226 30 F HN 0.172 nan 8.300 nan 0.000 0.491 31 H N 1.452 120.767 119.070 0.408 0.000 3.129 31 H HA 0.302 4.861 4.556 0.005 0.000 0.342 31 H C -3.020 172.600 175.328 0.486 0.000 1.092 31 H CA -1.375 54.934 56.048 0.435 0.000 1.310 31 H CB 3.039 32.926 29.762 0.207 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.051 nan 4.420 nan 0.000 0.289 32 P C 0.658 178.071 177.300 0.187 0.000 1.299 32 P CA -0.164 63.051 63.100 0.191 0.000 0.766 32 P CB 0.917 32.697 31.700 0.134 0.000 1.226 33 S N -2.636 112.920 115.700 -0.240 0.000 2.496 33 S HA -0.008 4.465 4.470 0.006 0.000 0.224 33 S C 0.534 175.139 174.600 0.009 0.000 0.996 33 S CA 0.206 58.137 58.200 -0.449 0.000 0.927 33 S CB -0.851 61.596 63.200 -1.255 0.000 0.774 33 S HN 0.292 nan 8.310 nan 0.000 0.524 34 D N 1.773 122.168 120.400 -0.008 0.000 2.401 34 D HA 0.429 5.072 4.640 0.006 0.000 0.254 34 D C -0.543 175.775 176.300 0.031 0.000 1.192 34 D CA 0.529 54.517 54.000 -0.021 0.000 0.885 34 D CB 0.639 41.399 40.800 -0.065 0.000 1.147 34 D HN 0.425 nan 8.370 nan 0.000 0.478 35 I N 1.304 121.866 120.570 -0.014 0.000 2.775 35 I HA 0.160 4.333 4.170 0.006 0.000 0.295 35 I C -1.211 174.825 176.117 -0.135 0.000 1.287 35 I CA -0.668 60.581 61.300 -0.086 0.000 1.029 35 I CB 1.883 39.684 38.000 -0.332 0.000 1.282 35 I HN 0.102 nan 8.210 nan 0.000 0.426 36 E N 5.922 126.024 120.200 -0.162 0.000 2.145 36 E HA 0.588 4.941 4.350 0.006 0.000 0.270 36 E C -1.479 174.950 176.600 -0.286 0.000 0.906 36 E CA -0.687 55.604 56.400 -0.181 0.000 0.761 36 E CB 2.589 32.215 29.700 -0.124 0.000 1.116 36 E HN 0.253 nan 8.360 nan 0.000 0.408 37 V N 3.533 123.183 119.914 -0.440 0.000 2.577 37 V HA 0.341 4.464 4.120 0.006 0.000 0.303 37 V C -0.706 175.080 176.094 -0.513 0.000 1.042 37 V CA -0.874 61.049 62.300 -0.629 0.000 0.872 37 V CB 1.952 33.008 31.823 -1.278 0.000 0.998 37 V HN 0.684 nan 8.190 nan 0.000 0.423 38 D N 3.863 124.084 120.400 -0.298 0.000 2.619 38 D HA 0.555 5.198 4.640 0.006 0.000 0.241 38 D C -0.771 175.457 176.300 -0.119 0.000 1.087 38 D CA -0.379 53.521 54.000 -0.167 0.000 0.851 38 D CB 3.091 43.830 40.800 -0.101 0.000 1.474 38 D HN 0.307 nan 8.370 nan 0.000 0.478 39 L N 1.832 123.015 121.223 -0.066 0.000 2.334 39 L HA 0.441 4.784 4.340 0.006 0.000 0.277 39 L C -0.204 176.663 176.870 -0.005 0.000 1.075 39 L CA -0.542 54.276 54.840 -0.038 0.000 0.804 39 L CB 0.881 42.911 42.059 -0.047 0.000 1.174 39 L HN 0.136 nan 8.230 nan 0.000 0.438 40 L N 3.764 125.001 121.223 0.023 0.000 2.346 40 L HA 0.532 4.875 4.340 0.006 0.000 0.276 40 L C -0.377 176.512 176.870 0.032 0.000 1.006 40 L CA -0.662 54.190 54.840 0.020 0.000 0.817 40 L CB 1.962 44.022 42.059 0.002 0.000 1.272 40 L HN 0.520 nan 8.230 nan 0.000 0.421 41 K N 3.644 124.024 120.400 -0.034 0.000 2.394 41 K HA 0.277 4.600 4.320 0.006 0.000 0.260 41 K C -0.363 176.133 176.600 -0.173 0.000 0.967 41 K CA -0.485 55.675 56.287 -0.213 0.000 0.855 41 K CB 0.711 33.149 32.500 -0.103 0.000 1.101 41 K HN 0.639 nan 8.250 nan 0.000 0.433 42 N N 3.262 121.834 118.700 -0.215 0.000 2.716 42 N HA -0.220 4.524 4.740 0.006 0.000 0.250 42 N C 0.512 175.984 175.510 -0.064 0.000 1.033 42 N CA 1.474 54.454 53.050 -0.117 0.000 0.727 42 N CB -1.287 37.139 38.487 -0.100 0.000 0.950 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.104 107.665 108.800 -0.052 0.000 2.184 43 G HA2 -0.333 3.630 3.960 0.006 0.000 0.264 43 G HA3 -0.333 3.630 3.960 0.006 0.000 0.264 43 G C -0.149 174.735 174.900 -0.026 0.000 0.975 43 G CA 0.825 45.907 45.100 -0.029 0.000 0.642 43 G HN 0.592 nan 8.290 nan 0.000 0.536 44 E N -0.223 119.959 120.200 -0.030 0.000 2.191 44 E HA 0.449 4.802 4.350 0.006 0.000 0.274 44 E C 0.437 177.029 176.600 -0.014 0.000 0.948 44 E CA -1.016 55.372 56.400 -0.020 0.000 0.802 44 E CB 1.368 31.057 29.700 -0.018 0.000 1.137 44 E HN 0.279 nan 8.360 nan 0.000 0.397 45 R N 2.735 123.228 120.500 -0.012 0.000 2.522 45 R HA 0.087 4.430 4.340 0.006 0.000 0.284 45 R C -0.357 175.944 176.300 0.002 0.000 1.032 45 R CA 0.033 56.127 56.100 -0.009 0.000 1.049 45 R CB 0.215 30.507 30.300 -0.013 0.000 0.956 45 R HN 0.462 nan 8.270 nan 0.000 0.422 46 I N 4.371 124.946 120.570 0.009 0.000 2.441 46 I HA -0.010 4.164 4.170 0.006 0.000 0.287 46 I C 1.285 177.408 176.117 0.010 0.000 1.049 46 I CA 0.139 61.450 61.300 0.019 0.000 1.381 46 I CB 1.536 39.554 38.000 0.030 0.000 1.409 46 I HN 0.741 nan 8.210 nan 0.000 0.523 47 E N 4.839 125.045 120.200 0.010 0.000 2.122 47 E HA -0.060 4.294 4.350 0.006 0.000 0.190 47 E C 0.357 176.959 176.600 0.003 0.000 0.977 47 E CA 0.674 57.078 56.400 0.007 0.000 0.820 47 E CB 0.256 29.960 29.700 0.005 0.000 0.770 47 E HN 0.466 nan 8.360 nan 0.000 0.462 48 K N 1.484 121.882 120.400 -0.004 0.000 2.758 48 K HA 0.234 4.557 4.320 0.006 0.000 0.250 48 K C -0.598 175.979 176.600 -0.039 0.000 1.268 48 K CA -0.054 56.223 56.287 -0.017 0.000 1.228 48 K CB 0.554 33.046 32.500 -0.013 0.000 1.715 48 K HN -0.151 nan 8.250 nan 0.000 0.334 49 V N 1.636 121.529 119.914 -0.034 0.000 2.417 49 V HA 0.236 4.360 4.120 0.006 0.000 0.291 49 V C 0.025 176.036 176.094 -0.138 0.000 1.024 49 V CA -0.767 61.496 62.300 -0.060 0.000 0.861 49 V CB 1.480 33.324 31.823 0.036 0.000 0.985 49 V HN 0.496 nan 8.190 nan 0.000 0.436 50 E N 2.735 122.689 120.200 -0.411 0.000 2.232 50 E HA 0.667 5.021 4.350 0.006 0.000 0.265 50 E C -0.986 175.194 176.600 -0.700 0.000 1.001 50 E CA -0.638 55.395 56.400 -0.611 0.000 0.870 50 E CB 1.588 30.805 29.700 -0.806 0.000 1.175 50 E HN 0.965 nan 8.360 nan 0.000 0.407 51 H N -2.298 116.457 119.070 -0.524 0.000 2.928 51 H HA 0.509 5.069 4.556 0.006 0.000 0.371 51 H C -0.804 174.449 175.328 -0.125 0.000 1.186 51 H CA -1.171 54.579 56.048 -0.497 0.000 1.134 51 H CB 0.843 29.924 29.762 -1.135 0.000 1.824 51 H HN 0.410 nan 8.280 nan 0.000 0.554 52 S N 0.529 116.302 115.700 0.122 0.000 2.600 52 S HA 0.112 4.585 4.470 0.006 0.000 0.265 52 S C -0.311 174.368 174.600 0.132 0.000 1.325 52 S CA -0.774 57.510 58.200 0.139 0.000 1.002 52 S CB 0.434 63.759 63.200 0.209 0.000 0.921 52 S HN 0.670 nan 8.310 nan 0.000 0.554 53 D N 0.800 121.248 120.400 0.079 0.000 2.345 53 D HA 0.191 4.835 4.640 0.006 0.000 0.247 53 D C 0.076 176.412 176.300 0.059 0.000 1.108 53 D CA -0.380 53.663 54.000 0.071 0.000 0.894 53 D CB 0.606 41.424 40.800 0.031 0.000 1.203 53 D HN 0.479 nan 8.370 nan 0.000 0.430 54 L N 1.943 123.204 121.223 0.062 0.000 2.559 54 L HA 0.068 4.411 4.340 0.006 0.000 0.274 54 L C 0.201 177.065 176.870 -0.011 0.000 1.205 54 L CA 1.039 55.897 54.840 0.030 0.000 0.907 54 L CB 0.249 42.320 42.059 0.021 0.000 1.153 54 L HN 0.267 nan 8.230 nan 0.000 0.490 55 S N 3.727 119.315 115.700 -0.188 0.000 2.732 55 S HA 0.891 5.365 4.470 0.006 0.000 0.293 55 S C -1.131 173.233 174.600 -0.392 0.000 1.159 55 S CA -0.459 57.516 58.200 -0.376 0.000 0.847 55 S CB 0.953 63.817 63.200 -0.560 0.000 1.169 55 S HN 0.534 nan 8.310 nan 0.000 0.501 56 F N -0.824 118.929 119.950 -0.330 0.000 2.662 56 F HA 0.826 5.356 4.527 0.005 0.000 0.312 56 F C -0.292 175.555 175.800 0.079 0.000 1.113 56 F CA -0.920 56.968 58.000 -0.187 0.000 0.951 56 F CB 0.864 39.661 39.000 -0.338 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.324 116.223 115.700 0.331 0.000 2.713 57 S HA 0.338 4.812 4.470 0.006 0.000 0.277 57 S C 0.859 175.461 174.600 0.003 0.000 1.168 57 S CA -0.896 57.406 58.200 0.169 0.000 0.994 57 S CB 1.376 64.655 63.200 0.133 0.000 1.054 57 S HN 0.705 nan 8.310 nan 0.000 0.555 58 K N 1.008 121.344 120.400 -0.107 0.000 2.152 58 K HA -0.140 4.183 4.320 0.006 0.000 0.206 58 K C 0.975 177.317 176.600 -0.430 0.000 1.048 58 K CA 1.557 57.686 56.287 -0.263 0.000 0.933 58 K CB -0.213 32.183 32.500 -0.174 0.000 0.721 58 K HN 0.614 nan 8.250 nan 0.000 0.447 59 D N -1.423 118.828 120.400 -0.247 0.000 2.328 59 D HA -0.131 4.513 4.640 0.006 0.000 0.226 59 D C -0.168 176.085 176.300 -0.078 0.000 1.066 59 D CA -0.013 53.878 54.000 -0.182 0.000 0.861 59 D CB -0.424 40.352 40.800 -0.040 0.000 0.912 59 D HN 0.392 nan 8.370 nan 0.000 0.521 60 W N 0.013 121.280 121.300 -0.054 0.000 1.828 60 W HA -0.289 4.373 4.660 0.005 0.000 0.253 60 W C 0.456 176.749 176.519 -0.376 0.000 1.019 60 W CA 0.474 57.660 57.345 -0.265 0.000 0.447 60 W CB -2.466 26.788 29.460 -0.344 0.000 2.033 60 W HN 0.202 nan 8.180 nan 0.000 1.268 61 S N 0.702 116.388 115.700 -0.024 0.000 2.580 61 S HA 0.589 5.062 4.470 0.006 0.000 0.274 61 S C -0.203 174.238 174.600 -0.265 0.000 1.329 61 S CA -0.596 57.541 58.200 -0.105 0.000 1.036 61 S CB 0.876 64.090 63.200 0.023 0.000 0.919 61 S HN 0.059 nan 8.310 nan 0.000 0.515 62 F N 1.675 121.418 119.950 -0.346 0.000 2.371 62 F HA 0.550 5.080 4.527 0.005 0.000 0.329 62 F C 0.213 175.689 175.800 -0.541 0.000 1.107 62 F CA -0.616 57.014 58.000 -0.616 0.000 1.137 62 F CB 0.826 39.100 39.000 -1.210 0.000 1.214 62 F HN 0.744 nan 8.300 nan 0.000 0.536 63 Y N -0.155 120.140 120.300 -0.008 0.000 2.534 63 Y HA 0.841 5.394 4.550 0.006 0.000 0.345 63 Y C -1.986 174.075 175.900 0.267 0.000 1.031 63 Y CA -1.805 56.358 58.100 0.106 0.000 1.022 63 Y CB 1.163 39.661 38.460 0.063 0.000 1.292 63 Y HN 0.454 nan 8.280 nan 0.000 0.459 64 L N 3.809 125.312 121.223 0.468 0.000 2.445 64 L HA 0.542 4.886 4.340 0.006 0.000 0.262 64 L C -1.638 175.539 176.870 0.513 0.000 0.974 64 L CA -1.099 54.004 54.840 0.437 0.000 0.822 64 L CB 2.602 44.928 42.059 0.445 0.000 1.339 64 L HN 0.753 nan 8.230 nan 0.000 0.409 65 L N 2.195 123.715 121.223 0.495 0.000 2.305 65 L HA 0.530 4.873 4.340 0.006 0.000 0.284 65 L C -1.408 175.688 176.870 0.377 0.000 1.013 65 L CA 0.102 55.263 54.840 0.534 0.000 0.819 65 L CB 1.040 43.361 42.059 0.436 0.000 1.227 65 L HN 0.296 nan 8.230 nan 0.000 0.417 66 Y N 5.397 125.879 120.300 0.303 0.000 2.360 66 Y HA 0.624 5.178 4.550 0.006 0.000 0.337 66 Y C -0.688 175.337 175.900 0.207 0.000 1.039 66 Y CA -0.274 57.944 58.100 0.197 0.000 1.109 66 Y CB 1.539 40.040 38.460 0.068 0.000 1.201 66 Y HN 0.627 nan 8.280 nan 0.000 0.458 67 Y N -0.753 119.622 120.300 0.125 0.000 2.592 67 Y HA 0.745 5.299 4.550 0.005 0.000 0.334 67 Y C -1.085 174.864 175.900 0.082 0.000 1.136 67 Y CA -1.123 57.013 58.100 0.059 0.000 1.042 67 Y CB 1.915 40.414 38.460 0.065 0.000 1.325 67 Y HN 0.516 nan 8.280 nan 0.000 0.457 68 T N 1.029 115.691 114.554 0.180 0.000 2.932 68 T HA 0.247 4.600 4.350 0.006 0.000 0.318 68 T C -1.672 172.968 174.700 -0.100 0.000 1.265 68 T CA -0.640 61.483 62.100 0.038 0.000 1.036 68 T CB 1.754 70.576 68.868 -0.078 0.000 1.209 68 T HN 0.900 nan 8.240 nan 0.000 0.484 69 E N 2.383 122.384 120.200 -0.332 0.000 2.373 69 E HA 0.516 4.869 4.350 0.006 0.000 0.267 69 E C -0.821 175.670 176.600 -0.182 0.000 1.032 69 E CA -0.321 55.666 56.400 -0.688 0.000 0.889 69 E CB 0.365 29.688 29.700 -0.628 0.000 0.984 69 E HN 0.432 nan 8.360 nan 0.000 0.425 70 F N 0.155 119.841 119.950 -0.438 0.000 2.686 70 F HA 0.495 5.025 4.527 0.006 0.000 0.311 70 F C -1.461 174.200 175.800 -0.232 0.000 1.128 70 F CA -1.249 56.565 58.000 -0.309 0.000 0.946 70 F CB 1.326 40.055 39.000 -0.451 0.000 1.336 70 F HN 0.115 nan 8.300 nan 0.000 0.457 71 T N 3.489 117.813 114.554 -0.384 0.000 2.864 71 T HA 0.508 4.861 4.350 0.006 0.000 0.310 71 T C -2.852 171.614 174.700 -0.391 0.000 1.040 71 T CA -1.140 60.696 62.100 -0.439 0.000 0.977 71 T CB 1.262 70.024 68.868 -0.177 0.000 0.976 71 T HN 0.374 nan 8.240 nan 0.000 0.459 72 P HA 0.258 nan 4.420 nan 0.000 0.269 72 P C 0.012 177.351 177.300 0.066 0.000 1.209 72 P CA -0.143 62.894 63.100 -0.105 0.000 0.776 72 P CB 0.494 32.201 31.700 0.011 0.000 0.876 73 T N -2.216 112.457 114.554 0.200 0.000 2.831 73 T HA 0.345 4.699 4.350 0.006 0.000 0.287 73 T C 0.975 175.765 174.700 0.150 0.000 1.070 73 T CA -0.486 61.693 62.100 0.132 0.000 1.010 73 T CB 1.534 70.467 68.868 0.109 0.000 1.264 73 T HN 0.216 nan 8.240 nan 0.000 0.532 74 E N 0.966 121.222 120.200 0.093 0.000 2.051 74 E HA -0.133 4.220 4.350 0.006 0.000 0.192 74 E C 1.940 178.585 176.600 0.076 0.000 0.991 74 E CA 2.084 58.528 56.400 0.073 0.000 0.799 74 E CB -0.245 29.482 29.700 0.044 0.000 0.748 74 E HN 0.774 nan 8.360 nan 0.000 0.449 75 K N -0.427 120.014 120.400 0.068 0.000 2.243 75 K HA 0.042 4.365 4.320 0.006 0.000 0.201 75 K C -0.079 176.550 176.600 0.047 0.000 1.051 75 K CA 0.633 56.949 56.287 0.048 0.000 0.970 75 K CB 0.095 32.613 32.500 0.029 0.000 0.755 75 K HN -0.059 nan 8.250 nan 0.000 0.465 76 D N 2.513 122.959 120.400 0.077 0.000 2.351 76 D HA 0.111 4.754 4.640 0.006 0.000 0.251 76 D C -0.733 175.563 176.300 -0.007 0.000 1.137 76 D CA 0.172 54.162 54.000 -0.016 0.000 0.879 76 D CB 1.275 42.068 40.800 -0.013 0.000 1.181 76 D HN 0.218 nan 8.370 nan 0.000 0.448 77 E N 1.489 121.595 120.200 -0.157 0.000 2.166 77 E HA 0.308 4.662 4.350 0.006 0.000 0.275 77 E C -0.857 175.608 176.600 -0.224 0.000 0.941 77 E CA -0.653 55.726 56.400 -0.035 0.000 0.784 77 E CB 1.345 31.041 29.700 -0.006 0.000 1.115 77 E HN 0.326 nan 8.360 nan 0.000 0.399 78 Y N 0.802 121.264 120.300 0.271 0.000 2.468 78 Y HA 0.686 5.239 4.550 0.005 0.000 0.342 78 Y C 0.177 176.168 175.900 0.151 0.000 1.021 78 Y CA -0.626 57.570 58.100 0.161 0.000 1.079 78 Y CB 2.154 40.643 38.460 0.048 0.000 1.226 78 Y HN 0.589 nan 8.280 nan 0.000 0.460 79 A N 0.733 123.674 122.820 0.201 0.000 2.602 79 A HA 0.718 5.042 4.320 0.006 0.000 0.290 79 A C -1.827 175.794 177.584 0.062 0.000 1.114 79 A CA -0.747 51.369 52.037 0.132 0.000 0.683 79 A CB 1.192 20.244 19.000 0.086 0.000 1.281 79 A HN 0.831 nan 8.150 nan 0.000 0.416 80 c N 0.529 119.153 118.600 0.040 0.000 2.441 80 c HA 0.845 5.418 4.570 0.006 0.000 0.318 80 c C -0.176 173.894 174.090 -0.032 0.000 1.222 80 c CA -0.486 55.835 56.329 -0.015 0.000 1.474 80 c CB 0.696 43.197 42.510 -0.015 0.000 2.125 80 c HN 0.918 nan 8.230 nan 0.000 0.479 81 R N 4.597 125.054 120.500 -0.071 0.000 2.343 81 R HA 0.773 5.117 4.340 0.006 0.000 0.320 81 R C -1.699 174.527 176.300 -0.122 0.000 0.956 81 R CA -0.313 55.742 56.100 -0.075 0.000 0.836 81 R CB 1.358 31.619 30.300 -0.064 0.000 1.151 81 R HN 0.670 nan 8.270 nan 0.000 0.450 82 V N 4.487 124.336 119.914 -0.109 0.000 2.588 82 V HA 0.401 4.525 4.120 0.006 0.000 0.304 82 V C -0.478 175.555 176.094 -0.101 0.000 1.042 82 V CA -0.864 61.347 62.300 -0.148 0.000 0.877 82 V CB 1.854 33.578 31.823 -0.165 0.000 0.996 82 V HN 0.850 nan 8.190 nan 0.000 0.425 83 N N 2.215 120.853 118.700 -0.103 0.000 2.272 83 N HA 0.583 5.326 4.740 0.006 0.000 0.305 83 N C -1.574 173.931 175.510 -0.008 0.000 1.103 83 N CA -0.546 52.474 53.050 -0.050 0.000 0.791 83 N CB 1.588 40.042 38.487 -0.054 0.000 1.356 83 N HN 0.898 nan 8.380 nan 0.000 0.486 84 H N 1.755 120.767 119.070 -0.096 0.000 3.037 84 H HA 0.051 4.610 4.556 0.006 0.000 0.336 84 H C -0.110 175.200 175.328 -0.030 0.000 1.323 84 H CA -0.506 55.494 56.048 -0.081 0.000 1.159 84 H CB 1.767 31.469 29.762 -0.100 0.000 1.882 84 H HN 0.367 nan 8.280 nan 0.000 0.535 85 V N 2.690 122.309 119.914 -0.492 0.000 2.469 85 V HA -0.222 3.902 4.120 0.006 0.000 0.251 85 V C 2.180 178.255 176.094 -0.031 0.000 1.064 85 V CA 3.146 65.311 62.300 -0.225 0.000 1.066 85 V CB -0.660 31.015 31.823 -0.247 0.000 0.667 85 V HN 0.905 nan 8.190 nan 0.000 0.461 86 T N -1.809 112.829 114.554 0.141 0.000 3.035 86 T HA 0.078 4.432 4.350 0.006 0.000 0.268 86 T C 0.642 175.413 174.700 0.117 0.000 1.109 86 T CA 0.436 62.649 62.100 0.187 0.000 1.119 86 T CB -0.453 68.591 68.868 0.294 0.000 0.900 86 T HN 0.390 nan 8.240 nan 0.000 0.503 87 L N 2.526 123.809 121.223 0.101 0.000 2.282 87 L HA 0.393 4.737 4.340 0.006 0.000 0.288 87 L C 1.584 178.471 176.870 0.027 0.000 1.033 87 L CA -0.677 54.196 54.840 0.054 0.000 0.807 87 L CB 1.616 43.702 42.059 0.045 0.000 1.209 87 L HN 0.163 nan 8.230 nan 0.000 0.423 88 S N 1.415 117.127 115.700 0.020 0.000 2.453 88 S HA -0.042 4.431 4.470 0.006 0.000 0.231 88 S C 0.494 175.095 174.600 0.002 0.000 1.005 88 S CA 0.213 58.419 58.200 0.010 0.000 0.949 88 S CB -0.152 63.054 63.200 0.010 0.000 0.774 88 S HN 0.734 nan 8.310 nan 0.000 0.510 89 Q N -0.128 119.673 119.800 0.002 0.000 2.462 89 Q HA 0.552 4.896 4.340 0.006 0.000 0.285 89 Q C -3.517 172.479 176.000 -0.007 0.000 1.035 89 Q CA -2.663 53.137 55.803 -0.005 0.000 0.799 89 Q CB 0.411 29.146 28.738 -0.004 0.000 1.452 89 Q HN -0.044 nan 8.270 nan 0.000 0.404 90 P HA 0.024 nan 4.420 nan 0.000 0.265 90 P C -0.998 176.291 177.300 -0.018 0.000 1.187 90 P CA 0.185 63.271 63.100 -0.024 0.000 0.766 90 P CB 0.439 32.120 31.700 -0.031 0.000 0.820 91 K N 3.478 123.865 120.400 -0.022 0.000 2.235 91 K HA 0.441 4.764 4.320 0.006 0.000 0.266 91 K C -0.751 175.840 176.600 -0.015 0.000 0.980 91 K CA -0.474 55.805 56.287 -0.013 0.000 0.849 91 K CB 0.551 33.045 32.500 -0.011 0.000 1.098 91 K HN 0.380 nan 8.250 nan 0.000 0.445 92 I N 5.145 125.714 120.570 -0.002 0.000 2.339 92 I HA 0.226 4.399 4.170 0.006 0.000 0.290 92 I C -0.628 175.505 176.117 0.027 0.000 0.994 92 I CA -1.146 60.159 61.300 0.007 0.000 1.191 92 I CB 1.723 39.728 38.000 0.009 0.000 1.343 92 I HN 0.311 nan 8.210 nan 0.000 0.458 93 V N 7.113 127.052 119.914 0.041 0.000 2.384 93 V HA 0.276 4.400 4.120 0.006 0.000 0.287 93 V C 0.253 176.410 176.094 0.106 0.000 1.020 93 V CA -0.905 61.437 62.300 0.070 0.000 0.850 93 V CB 1.582 33.453 31.823 0.080 0.000 0.987 93 V HN 0.652 nan 8.190 nan 0.000 0.436 94 K N 3.311 123.779 120.400 0.114 0.000 2.270 94 K HA 0.175 4.498 4.320 0.006 0.000 0.276 94 K C -0.465 176.283 176.600 0.247 0.000 1.023 94 K CA -0.487 55.896 56.287 0.159 0.000 0.955 94 K CB 1.082 33.649 32.500 0.112 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 4.065 125.426 121.300 0.102 0.000 2.308 95 W HA -0.012 4.652 4.660 0.006 0.000 0.324 95 W C -0.399 176.194 176.519 0.123 0.000 1.387 95 W CA 0.133 57.552 57.345 0.123 0.000 1.250 95 W CB 0.265 29.817 29.460 0.154 0.000 1.257 95 W HN 0.433 nan 8.180 nan 0.000 0.554 96 D N 6.087 126.357 120.400 -0.215 0.000 2.471 96 D HA 0.167 4.810 4.640 0.006 0.000 0.245 96 D C 1.071 177.040 176.300 -0.550 0.000 1.116 96 D CA -0.544 53.256 54.000 -0.333 0.000 0.853 96 D CB 1.066 41.807 40.800 -0.098 0.000 1.123 96 D HN 0.650 nan 8.370 nan 0.000 0.540 97 R N 2.032 122.053 120.500 -0.798 0.000 2.299 97 R HA 0.111 4.455 4.340 0.006 0.000 0.197 97 R C -0.536 175.627 176.300 -0.229 0.000 0.971 97 R CA 0.250 55.966 56.100 -0.641 0.000 1.030 97 R CB 0.337 30.161 30.300 -0.793 0.000 0.932 97 R HN 0.102 nan 8.270 nan 0.000 0.477 98 D N 1.074 121.365 120.400 -0.182 0.000 2.525 98 D HA 0.194 4.837 4.640 0.006 0.000 0.229 98 D C 0.224 176.495 176.300 -0.047 0.000 1.202 98 D CA -0.014 53.934 54.000 -0.087 0.000 0.828 98 D CB 0.335 41.087 40.800 -0.081 0.000 1.008 98 D HN 0.229 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.579 119.600 -0.034 0.000 2.572 99 M HA 0.000 4.484 4.480 0.006 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411