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_E 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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 3.375 123.941 120.570 -0.006 0.000 2.683 1 I HA 0.025 4.195 4.170 0.000 0.000 0.286 1 I C -0.293 175.868 176.117 0.073 0.000 1.175 1 I CA 0.800 62.099 61.300 -0.003 0.000 1.429 1 I CB 0.428 38.372 38.000 -0.094 0.000 1.371 1 I HN 0.541 nan 8.210 nan 0.000 0.569 2 Q N 6.890 126.753 119.800 0.104 0.000 2.331 2 Q HA 0.606 4.946 4.340 0.000 0.000 0.272 2 Q C -1.156 174.964 176.000 0.201 0.000 1.062 2 Q CA -0.954 54.965 55.803 0.193 0.000 0.806 2 Q CB 2.871 31.705 28.738 0.159 0.000 1.312 2 Q HN 0.543 nan 8.270 nan 0.000 0.431 3 R N 0.792 121.465 120.500 0.287 0.000 2.628 3 R HA 0.479 4.819 4.340 0.000 0.000 0.288 3 R C -0.906 175.518 176.300 0.206 0.000 0.980 3 R CA -0.682 55.544 56.100 0.211 0.000 0.891 3 R CB 2.128 32.540 30.300 0.187 0.000 1.188 3 R HN 0.470 nan 8.270 nan 0.000 0.450 4 T N 4.590 119.223 114.554 0.132 0.000 2.884 4 T HA 0.192 4.542 4.350 0.000 0.000 0.298 4 T C -2.157 172.556 174.700 0.021 0.000 0.998 4 T CA -1.211 60.929 62.100 0.066 0.000 1.124 4 T CB 0.746 69.656 68.868 0.071 0.000 0.931 4 T HN 0.305 nan 8.240 nan 0.000 0.531 5 P HA 0.275 nan 4.420 nan 0.000 0.271 5 P C -0.701 176.601 177.300 0.003 0.000 1.216 5 P CA -0.592 62.484 63.100 -0.039 0.000 0.776 5 P CB 0.554 32.082 31.700 -0.288 0.000 0.881 6 K N 3.066 123.496 120.400 0.050 0.000 2.234 6 K HA 0.475 4.795 4.320 0.000 0.000 0.277 6 K C -0.102 176.523 176.600 0.043 0.000 1.038 6 K CA -0.247 56.070 56.287 0.049 0.000 0.888 6 K CB 0.165 32.705 32.500 0.067 0.000 1.091 6 K HN 0.404 nan 8.250 nan 0.000 0.467 7 I N 3.072 123.671 120.570 0.049 0.000 2.378 7 I HA 0.277 4.447 4.170 0.000 0.000 0.291 7 I C -0.230 175.967 176.117 0.134 0.000 0.992 7 I CA -0.654 60.685 61.300 0.065 0.000 1.154 7 I CB 1.551 39.568 38.000 0.027 0.000 1.315 7 I HN 0.301 nan 8.210 nan 0.000 0.448 8 Q N 5.501 125.438 119.800 0.228 0.000 2.337 8 Q HA 0.630 4.970 4.340 0.000 0.000 0.270 8 Q C -1.395 174.880 176.000 0.458 0.000 1.043 8 Q CA -0.839 55.152 55.803 0.313 0.000 0.794 8 Q CB 3.434 32.348 28.738 0.293 0.000 1.281 8 Q HN 0.388 nan 8.270 nan 0.000 0.446 9 V N 3.555 123.724 119.914 0.425 0.000 2.448 9 V HA 0.648 4.768 4.120 0.000 0.000 0.295 9 V C -1.096 175.319 176.094 0.534 0.000 1.025 9 V CA -0.710 61.802 62.300 0.354 0.000 0.859 9 V CB 0.481 32.451 31.823 0.245 0.000 0.988 9 V HN 0.762 nan 8.190 nan 0.000 0.431 10 Y N 1.466 121.856 120.300 0.150 0.000 2.662 10 Y HA 0.702 5.253 4.550 0.000 0.000 0.334 10 Y C -0.330 175.594 175.900 0.040 0.000 1.185 10 Y CA -1.298 56.953 58.100 0.252 0.000 1.074 10 Y CB 0.739 39.319 38.460 0.201 0.000 1.330 10 Y HN 0.573 nan 8.280 nan 0.000 0.458 11 S N 1.310 117.179 115.700 0.282 0.000 2.610 11 S HA 0.397 4.867 4.470 0.000 0.000 0.273 11 S C 0.926 175.631 174.600 0.175 0.000 1.274 11 S CA -0.371 57.907 58.200 0.131 0.000 1.023 11 S CB 2.013 65.425 63.200 0.355 0.000 0.962 11 S HN 1.040 nan 8.310 nan 0.000 0.523 12 R N 0.755 121.285 120.500 0.049 0.000 2.073 12 R HA -0.076 4.264 4.340 0.000 0.000 0.234 12 R C 0.106 176.272 176.300 -0.222 0.000 1.134 12 R CA 1.291 57.319 56.100 -0.121 0.000 0.952 12 R CB -0.153 29.986 30.300 -0.269 0.000 0.850 12 R HN 0.782 nan 8.270 nan 0.000 0.433 13 H N -0.717 118.460 119.070 0.179 0.000 2.670 13 H HA 0.357 4.914 4.556 0.000 0.000 0.361 13 H C -2.347 173.083 175.328 0.170 0.000 1.169 13 H CA -2.874 53.260 56.048 0.143 0.000 1.198 13 H CB 1.392 31.222 29.762 0.113 0.000 1.700 13 H HN 0.022 nan 8.280 nan 0.000 0.542 14 P HA 0.042 nan 4.420 nan 0.000 0.264 14 P C -0.606 176.822 177.300 0.213 0.000 1.193 14 P CA 0.059 63.287 63.100 0.214 0.000 0.763 14 P CB 0.343 32.130 31.700 0.146 0.000 0.810 15 A N 3.779 126.755 122.820 0.259 0.000 2.388 15 A HA 0.295 4.615 4.320 0.000 0.000 0.257 15 A C 0.044 177.711 177.584 0.138 0.000 1.095 15 A CA 0.019 52.208 52.037 0.252 0.000 0.791 15 A CB 0.055 19.349 19.000 0.491 0.000 1.029 15 A HN 0.555 nan 8.150 nan 0.000 0.489 16 E N 1.747 121.990 120.200 0.072 0.000 2.263 16 E HA 0.178 4.528 4.350 0.000 0.000 0.268 16 E C -1.230 175.374 176.600 0.007 0.000 0.884 16 E CA -1.035 55.387 56.400 0.037 0.000 0.766 16 E CB 1.341 31.053 29.700 0.019 0.000 1.196 16 E HN 0.692 nan 8.360 nan 0.000 0.416 17 N N 1.172 119.886 118.700 0.022 0.000 2.411 17 N HA 0.084 4.824 4.740 0.000 0.000 0.261 17 N C 1.005 176.507 175.510 -0.014 0.000 1.248 17 N CA 1.487 54.545 53.050 0.014 0.000 0.885 17 N CB 0.949 39.455 38.487 0.032 0.000 1.062 17 N HN 0.919 nan 8.380 nan 0.000 0.471 18 G N 1.014 109.793 108.800 -0.035 0.000 2.195 18 G HA2 -0.288 3.673 3.960 0.000 0.000 0.246 18 G HA3 -0.288 3.673 3.960 0.000 0.000 0.246 18 G C 0.199 175.061 174.900 -0.064 0.000 0.984 18 G CA 0.358 45.434 45.100 -0.040 0.000 0.633 18 G HN 0.649 nan 8.290 nan 0.000 0.525 19 K N 1.494 121.840 120.400 -0.089 0.000 2.274 19 K HA 0.599 4.919 4.320 0.000 0.000 0.262 19 K C 0.908 177.414 176.600 -0.157 0.000 0.961 19 K CA 0.074 56.305 56.287 -0.095 0.000 0.833 19 K CB 1.012 33.473 32.500 -0.064 0.000 1.102 19 K HN 0.383 nan 8.250 nan 0.000 0.436 20 S N 3.199 118.816 115.700 -0.138 0.000 2.568 20 S HA 0.193 4.663 4.470 0.000 0.000 0.282 20 S C 0.033 174.543 174.600 -0.149 0.000 1.338 20 S CA -0.456 57.634 58.200 -0.184 0.000 1.045 20 S CB 0.697 63.812 63.200 -0.141 0.000 0.873 20 S HN 0.793 nan 8.310 nan 0.000 0.516 21 N N -0.318 118.257 118.700 -0.208 0.000 3.364 21 N HA 0.510 5.250 4.740 0.000 0.000 0.294 21 N C -2.227 173.281 175.510 -0.004 0.000 1.562 21 N CA -0.763 52.291 53.050 0.005 0.000 0.862 21 N CB 1.004 39.422 38.487 -0.114 0.000 1.691 21 N HN 0.591 nan 8.380 nan 0.000 0.572 22 F N 0.902 120.996 119.950 0.241 0.000 2.529 22 F HA 0.507 5.034 4.527 0.000 0.000 0.320 22 F C -0.133 175.630 175.800 -0.062 0.000 1.118 22 F CA -0.733 57.350 58.000 0.138 0.000 0.915 22 F CB 1.623 40.633 39.000 0.015 0.000 1.161 22 F HN 0.236 nan 8.300 nan 0.000 0.445 23 L N 4.993 126.015 121.223 -0.336 0.000 2.275 23 L HA 0.531 4.872 4.340 0.000 0.000 0.288 23 L C -0.898 175.708 176.870 -0.441 0.000 1.046 23 L CA -0.156 54.151 54.840 -0.888 0.000 0.805 23 L CB 0.448 41.534 42.059 -1.622 0.000 1.193 23 L HN 0.456 nan 8.230 nan 0.000 0.426 24 N N 3.592 121.967 118.700 -0.542 0.000 2.321 24 N HA 0.404 5.144 4.740 0.000 0.000 0.299 24 N C -1.485 173.808 175.510 -0.361 0.000 1.048 24 N CA -0.326 52.440 53.050 -0.474 0.000 0.836 24 N CB 1.921 39.794 38.487 -1.022 0.000 1.269 24 N HN 0.632 nan 8.380 nan 0.000 0.486 25 c N 3.748 122.329 118.600 -0.033 0.000 2.316 25 c HA 0.436 5.006 4.570 0.000 0.000 0.324 25 c C -0.958 173.324 174.090 0.320 0.000 1.226 25 c CA -0.746 55.652 56.329 0.116 0.000 1.450 25 c CB -1.317 41.226 42.510 0.055 0.000 2.123 25 c HN 0.664 nan 8.230 nan 0.000 0.454 26 Y N 6.358 126.833 120.300 0.291 0.000 2.328 26 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 26 Y C -0.119 175.943 175.900 0.270 0.000 1.008 26 Y CA -0.561 57.742 58.100 0.338 0.000 1.129 26 Y CB 1.394 40.106 38.460 0.420 0.000 1.185 26 Y HN 0.663 nan 8.280 nan 0.000 0.476 27 V N 3.665 123.520 119.914 -0.098 0.000 2.448 27 V HA 0.901 5.021 4.120 0.000 0.000 0.295 27 V C -0.513 175.528 176.094 -0.088 0.000 1.025 27 V CA -0.333 61.910 62.300 -0.095 0.000 0.859 27 V CB 0.760 32.492 31.823 -0.153 0.000 0.988 27 V HN 0.842 nan 8.190 nan 0.000 0.431 28 S N 2.133 117.829 115.700 -0.006 0.000 2.661 28 S HA 0.896 5.366 4.470 0.000 0.000 0.285 28 S C 0.700 175.436 174.600 0.227 0.000 1.138 28 S CA -0.002 58.249 58.200 0.084 0.000 0.855 28 S CB 1.391 64.510 63.200 -0.135 0.000 1.136 28 S HN 2.650 nan 8.310 nan 0.000 0.484 29 G N 0.163 109.051 108.800 0.146 0.000 2.148 29 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 29 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 29 G C -0.219 174.770 174.900 0.148 0.000 0.981 29 G CA 0.530 45.700 45.100 0.117 0.000 0.670 29 G HN 1.628 nan 8.290 nan 0.000 0.528 30 F N -0.486 119.516 119.950 0.086 0.000 2.440 30 F HA 0.913 5.441 4.527 0.001 0.000 0.328 30 F C 0.025 175.989 175.800 0.272 0.000 1.070 30 F CA -1.908 56.112 58.000 0.034 0.000 1.011 30 F CB 1.445 40.292 39.000 -0.254 0.000 1.226 30 F HN 0.162 nan 8.300 nan 0.000 0.491 31 H N 1.663 120.981 119.070 0.413 0.000 3.129 31 H HA 0.323 4.879 4.556 0.000 0.000 0.342 31 H C -3.007 172.619 175.328 0.498 0.000 1.092 31 H CA -1.457 54.855 56.048 0.439 0.000 1.310 31 H CB 3.104 32.986 29.762 0.200 0.000 1.932 31 H HN 0.492 nan 8.280 nan 0.000 0.507 32 P HA 0.043 nan 4.420 nan 0.000 0.286 32 P C 0.659 178.095 177.300 0.226 0.000 1.293 32 P CA -0.144 63.103 63.100 0.245 0.000 0.770 32 P CB 0.908 32.706 31.700 0.164 0.000 1.206 33 S N -2.576 113.012 115.700 -0.187 0.000 2.489 33 S HA -0.015 4.455 4.470 0.000 0.000 0.228 33 S C 0.527 175.137 174.600 0.017 0.000 0.995 33 S CA 0.208 58.159 58.200 -0.415 0.000 0.934 33 S CB -0.829 61.669 63.200 -1.170 0.000 0.771 33 S HN 0.307 nan 8.310 nan 0.000 0.522 34 D N 1.807 122.215 120.400 0.013 0.000 2.401 34 D HA 0.407 5.047 4.640 0.000 0.000 0.254 34 D C -0.524 175.806 176.300 0.050 0.000 1.192 34 D CA 0.505 54.504 54.000 -0.003 0.000 0.885 34 D CB 0.758 41.529 40.800 -0.047 0.000 1.147 34 D HN 0.415 nan 8.370 nan 0.000 0.478 35 I N 1.177 121.740 120.570 -0.012 0.000 2.827 35 I HA 0.177 4.347 4.170 0.000 0.000 0.298 35 I C -1.165 174.867 176.117 -0.142 0.000 1.235 35 I CA -0.707 60.536 61.300 -0.096 0.000 1.021 35 I CB 2.065 39.839 38.000 -0.377 0.000 1.259 35 I HN 0.093 nan 8.210 nan 0.000 0.427 36 E N 5.720 125.818 120.200 -0.169 0.000 2.158 36 E HA 0.577 4.927 4.350 0.000 0.000 0.271 36 E C -1.489 174.929 176.600 -0.304 0.000 0.911 36 E CA -0.705 55.581 56.400 -0.190 0.000 0.767 36 E CB 2.578 32.201 29.700 -0.129 0.000 1.120 36 E HN 0.257 nan 8.360 nan 0.000 0.405 37 V N 3.429 123.060 119.914 -0.472 0.000 2.483 37 V HA 0.337 4.457 4.120 0.000 0.000 0.297 37 V C -0.739 175.047 176.094 -0.513 0.000 1.027 37 V CA -0.875 61.020 62.300 -0.674 0.000 0.855 37 V CB 1.867 32.865 31.823 -1.376 0.000 0.995 37 V HN 0.674 nan 8.190 nan 0.000 0.424 38 D N 4.001 124.224 120.400 -0.295 0.000 2.646 38 D HA 0.568 5.208 4.640 0.000 0.000 0.245 38 D C -0.676 175.557 176.300 -0.113 0.000 1.099 38 D CA -0.317 53.588 54.000 -0.159 0.000 0.849 38 D CB 2.944 43.685 40.800 -0.099 0.000 1.448 38 D HN 0.314 nan 8.370 nan 0.000 0.489 39 L N 1.941 123.128 121.223 -0.060 0.000 2.312 39 L HA 0.456 4.796 4.340 0.000 0.000 0.281 39 L C -0.191 176.677 176.870 -0.003 0.000 1.070 39 L CA -0.563 54.257 54.840 -0.033 0.000 0.805 39 L CB 0.918 42.953 42.059 -0.040 0.000 1.174 39 L HN 0.128 nan 8.230 nan 0.000 0.434 40 L N 3.710 124.947 121.223 0.022 0.000 2.346 40 L HA 0.544 4.885 4.340 0.000 0.000 0.276 40 L C -0.386 176.500 176.870 0.026 0.000 1.006 40 L CA -0.684 54.166 54.840 0.017 0.000 0.817 40 L CB 1.981 44.040 42.059 0.001 0.000 1.272 40 L HN 0.516 nan 8.230 nan 0.000 0.421 41 K N 3.430 123.806 120.400 -0.041 0.000 2.394 41 K HA 0.273 4.593 4.320 0.000 0.000 0.260 41 K C -0.402 176.091 176.600 -0.179 0.000 0.967 41 K CA -0.499 55.654 56.287 -0.225 0.000 0.855 41 K CB 0.705 33.129 32.500 -0.127 0.000 1.101 41 K HN 0.634 nan 8.250 nan 0.000 0.433 42 N N 3.330 121.899 118.700 -0.217 0.000 2.716 42 N HA -0.233 4.507 4.740 0.000 0.000 0.250 42 N C 0.574 176.045 175.510 -0.064 0.000 1.033 42 N CA 1.535 54.514 53.050 -0.117 0.000 0.727 42 N CB -1.207 37.219 38.487 -0.102 0.000 0.950 42 N HN 1.118 nan 8.380 nan 0.000 0.541 43 G N -1.160 107.609 108.800 -0.051 0.000 2.225 43 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 43 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 43 G C -0.178 174.707 174.900 -0.026 0.000 0.988 43 G CA 0.589 45.672 45.100 -0.029 0.000 0.625 43 G HN 0.560 nan 8.290 nan 0.000 0.527 44 E N 0.553 120.734 120.200 -0.031 0.000 2.216 44 E HA 0.431 4.782 4.350 0.000 0.000 0.279 44 E C 0.463 177.055 176.600 -0.015 0.000 0.997 44 E CA -0.893 55.494 56.400 -0.021 0.000 0.817 44 E CB 1.331 31.019 29.700 -0.020 0.000 1.096 44 E HN 0.325 nan 8.360 nan 0.000 0.393 45 R N 3.238 123.731 120.500 -0.013 0.000 2.484 45 R HA 0.056 4.396 4.340 0.000 0.000 0.293 45 R C -0.359 175.941 176.300 0.000 0.000 1.023 45 R CA -0.033 56.061 56.100 -0.010 0.000 1.037 45 R CB 0.175 30.466 30.300 -0.014 0.000 0.951 45 R HN 0.492 nan 8.270 nan 0.000 0.418 46 I N 5.033 125.608 120.570 0.008 0.000 2.396 46 I HA -0.020 4.151 4.170 0.000 0.000 0.289 46 I C 1.096 177.219 176.117 0.011 0.000 1.056 46 I CA 0.238 61.548 61.300 0.017 0.000 1.365 46 I CB 1.421 39.437 38.000 0.027 0.000 1.407 46 I HN 0.740 nan 8.210 nan 0.000 0.509 47 E N 5.117 125.323 120.200 0.010 0.000 2.170 47 E HA -0.072 4.278 4.350 0.000 0.000 0.191 47 E C 0.511 177.115 176.600 0.006 0.000 0.981 47 E CA 0.532 56.937 56.400 0.009 0.000 0.830 47 E CB 0.180 29.884 29.700 0.007 0.000 0.775 47 E HN 0.476 nan 8.360 nan 0.000 0.470 48 K N 1.654 122.054 120.400 0.001 0.000 2.751 48 K HA 0.188 4.508 4.320 0.000 0.000 0.252 48 K C -0.568 176.013 176.600 -0.032 0.000 1.277 48 K CA 0.016 56.296 56.287 -0.012 0.000 1.226 48 K CB 0.248 32.743 32.500 -0.009 0.000 1.658 48 K HN -0.150 nan 8.250 nan 0.000 0.303 49 V N 1.710 121.608 119.914 -0.027 0.000 2.483 49 V HA 0.245 4.365 4.120 0.000 0.000 0.295 49 V C 0.073 176.088 176.094 -0.130 0.000 1.035 49 V CA -0.769 61.497 62.300 -0.056 0.000 0.896 49 V CB 1.681 33.528 31.823 0.040 0.000 0.986 49 V HN 0.523 nan 8.190 nan 0.000 0.447 50 E N 2.491 122.454 120.200 -0.394 0.000 2.232 50 E HA 0.668 5.018 4.350 0.000 0.000 0.265 50 E C -1.214 174.996 176.600 -0.650 0.000 1.001 50 E CA -0.682 55.376 56.400 -0.569 0.000 0.870 50 E CB 1.945 31.141 29.700 -0.841 0.000 1.175 50 E HN 0.963 nan 8.360 nan 0.000 0.407 51 H N -2.484 116.269 119.070 -0.528 0.000 2.980 51 H HA 0.444 5.000 4.556 0.000 0.000 0.367 51 H C -0.784 174.469 175.328 -0.125 0.000 1.206 51 H CA -1.110 54.633 56.048 -0.508 0.000 1.126 51 H CB 0.890 29.936 29.762 -1.194 0.000 1.838 51 H HN 0.413 nan 8.280 nan 0.000 0.552 52 S N 0.619 116.376 115.700 0.094 0.000 2.608 52 S HA 0.116 4.586 4.470 0.000 0.000 0.261 52 S C -0.288 174.361 174.600 0.081 0.000 1.314 52 S CA -0.786 57.482 58.200 0.115 0.000 0.992 52 S CB 0.484 63.806 63.200 0.203 0.000 0.935 52 S HN 0.668 nan 8.310 nan 0.000 0.564 53 D N 0.822 121.250 120.400 0.048 0.000 2.345 53 D HA 0.198 4.838 4.640 0.000 0.000 0.247 53 D C 0.064 176.393 176.300 0.049 0.000 1.108 53 D CA -0.358 53.666 54.000 0.041 0.000 0.894 53 D CB 0.671 41.478 40.800 0.012 0.000 1.203 53 D HN 0.478 nan 8.370 nan 0.000 0.430 54 L N 1.942 123.200 121.223 0.057 0.000 2.513 54 L HA 0.100 4.440 4.340 0.000 0.000 0.272 54 L C 0.158 177.019 176.870 -0.016 0.000 1.187 54 L CA 0.990 55.850 54.840 0.033 0.000 0.895 54 L CB 0.361 42.433 42.059 0.022 0.000 1.147 54 L HN 0.260 nan 8.230 nan 0.000 0.483 55 S N 3.705 119.292 115.700 -0.188 0.000 2.720 55 S HA 0.887 5.357 4.470 0.000 0.000 0.287 55 S C -1.162 173.196 174.600 -0.404 0.000 1.168 55 S CA -0.463 57.509 58.200 -0.379 0.000 0.832 55 S CB 0.942 63.809 63.200 -0.555 0.000 1.166 55 S HN 0.548 nan 8.310 nan 0.000 0.493 56 F N -0.702 119.055 119.950 -0.323 0.000 2.662 56 F HA 0.825 5.352 4.527 -0.000 0.000 0.312 56 F C -0.247 175.598 175.800 0.075 0.000 1.113 56 F CA -0.923 56.961 58.000 -0.194 0.000 0.951 56 F CB 0.833 39.641 39.000 -0.321 0.000 1.344 56 F HN 0.388 nan 8.300 nan 0.000 0.462 57 S N 0.479 116.380 115.700 0.335 0.000 2.713 57 S HA 0.313 4.783 4.470 0.000 0.000 0.277 57 S C 0.904 175.506 174.600 0.004 0.000 1.168 57 S CA -0.868 57.436 58.200 0.173 0.000 0.994 57 S CB 1.215 64.491 63.200 0.128 0.000 1.054 57 S HN 0.712 nan 8.310 nan 0.000 0.555 58 K N 1.024 121.358 120.400 -0.110 0.000 2.152 58 K HA -0.151 4.169 4.320 0.000 0.000 0.206 58 K C 0.965 177.293 176.600 -0.454 0.000 1.048 58 K CA 1.634 57.757 56.287 -0.274 0.000 0.933 58 K CB -0.275 32.118 32.500 -0.178 0.000 0.721 58 K HN 0.630 nan 8.250 nan 0.000 0.447 59 D N -1.391 118.853 120.400 -0.259 0.000 2.319 59 D HA -0.124 4.516 4.640 0.000 0.000 0.230 59 D C -0.211 176.038 176.300 -0.085 0.000 1.094 59 D CA -0.050 53.836 54.000 -0.191 0.000 0.856 59 D CB -0.467 40.307 40.800 -0.042 0.000 0.915 59 D HN 0.419 nan 8.370 nan 0.000 0.517 60 W N -0.065 121.189 121.300 -0.076 0.000 1.828 60 W HA -0.286 4.374 4.660 -0.000 0.000 0.253 60 W C 0.401 176.676 176.519 -0.406 0.000 1.019 60 W CA 0.465 57.630 57.345 -0.301 0.000 0.447 60 W CB -2.484 26.752 29.460 -0.373 0.000 2.033 60 W HN 0.206 nan 8.180 nan 0.000 1.268 61 S N 0.673 116.345 115.700 -0.047 0.000 2.580 61 S HA 0.607 5.077 4.470 0.000 0.000 0.274 61 S C -0.153 174.269 174.600 -0.298 0.000 1.329 61 S CA -0.632 57.487 58.200 -0.136 0.000 1.036 61 S CB 0.915 64.118 63.200 0.004 0.000 0.919 61 S HN 0.057 nan 8.310 nan 0.000 0.515 62 F N 1.680 121.394 119.950 -0.394 0.000 2.370 62 F HA 0.553 5.081 4.527 0.001 0.000 0.324 62 F C 0.265 175.732 175.800 -0.555 0.000 1.116 62 F CA -0.574 57.041 58.000 -0.643 0.000 1.123 62 F CB 0.742 39.028 39.000 -1.191 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.514 119.783 120.300 -0.005 0.000 2.562 63 Y HA 0.843 5.393 4.550 0.000 0.000 0.345 63 Y C -2.003 174.075 175.900 0.297 0.000 1.045 63 Y CA -1.893 56.282 58.100 0.125 0.000 1.028 63 Y CB 1.192 39.694 38.460 0.070 0.000 1.297 63 Y HN 0.452 nan 8.280 nan 0.000 0.463 64 L N 3.455 124.983 121.223 0.508 0.000 2.472 64 L HA 0.527 4.867 4.340 0.000 0.000 0.260 64 L C -1.690 175.507 176.870 0.544 0.000 0.963 64 L CA -1.066 54.060 54.840 0.477 0.000 0.829 64 L CB 2.614 44.971 42.059 0.497 0.000 1.348 64 L HN 0.753 nan 8.230 nan 0.000 0.408 65 L N 2.169 123.704 121.223 0.521 0.000 2.313 65 L HA 0.531 4.871 4.340 0.000 0.000 0.283 65 L C -1.431 175.689 176.870 0.417 0.000 1.013 65 L CA 0.103 55.275 54.840 0.554 0.000 0.816 65 L CB 1.096 43.420 42.059 0.441 0.000 1.236 65 L HN 0.299 nan 8.230 nan 0.000 0.419 66 Y N 5.359 125.838 120.300 0.299 0.000 2.360 66 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 66 Y C -0.743 175.273 175.900 0.194 0.000 1.039 66 Y CA -0.304 57.912 58.100 0.193 0.000 1.109 66 Y CB 1.531 40.029 38.460 0.063 0.000 1.201 66 Y HN 0.621 nan 8.280 nan 0.000 0.458 67 Y N -0.459 119.911 120.300 0.118 0.000 2.552 67 Y HA 0.760 5.311 4.550 0.000 0.000 0.337 67 Y C -0.994 174.952 175.900 0.076 0.000 1.094 67 Y CA -1.117 57.013 58.100 0.050 0.000 1.028 67 Y CB 1.926 40.409 38.460 0.038 0.000 1.321 67 Y HN 0.501 nan 8.280 nan 0.000 0.456 68 T N 1.077 115.718 114.554 0.144 0.000 2.894 68 T HA 0.279 4.629 4.350 0.000 0.000 0.309 68 T C -1.517 173.175 174.700 -0.012 0.000 1.208 68 T CA -0.650 61.485 62.100 0.058 0.000 1.016 68 T CB 1.743 70.579 68.868 -0.053 0.000 1.192 68 T HN 0.891 nan 8.240 nan 0.000 0.491 69 E N 2.080 122.167 120.200 -0.188 0.000 2.384 69 E HA 0.492 4.842 4.350 0.000 0.000 0.266 69 E C -0.830 175.686 176.600 -0.140 0.000 1.012 69 E CA -0.265 55.819 56.400 -0.528 0.000 0.901 69 E CB 0.326 29.712 29.700 -0.522 0.000 0.967 69 E HN 0.429 nan 8.360 nan 0.000 0.435 70 F N 0.352 120.048 119.950 -0.424 0.000 2.668 70 F HA 0.511 5.038 4.527 0.000 0.000 0.309 70 F C -1.425 174.227 175.800 -0.246 0.000 1.117 70 F CA -1.223 56.592 58.000 -0.309 0.000 0.951 70 F CB 1.358 40.086 39.000 -0.453 0.000 1.323 70 F HN 0.119 nan 8.300 nan 0.000 0.451 71 T N 4.301 118.659 114.554 -0.326 0.000 2.864 71 T HA 0.471 4.821 4.350 0.000 0.000 0.310 71 T C -2.812 171.665 174.700 -0.372 0.000 1.040 71 T CA -1.093 60.758 62.100 -0.415 0.000 0.977 71 T CB 1.249 70.015 68.868 -0.171 0.000 0.976 71 T HN 0.458 nan 8.240 nan 0.000 0.459 72 P HA 0.311 nan 4.420 nan 0.000 0.275 72 P C -0.180 177.152 177.300 0.054 0.000 1.228 72 P CA -0.236 62.779 63.100 -0.140 0.000 0.786 72 P CB 0.805 32.461 31.700 -0.073 0.000 0.927 73 T N -2.374 112.298 114.554 0.196 0.000 2.858 73 T HA 0.287 4.637 4.350 0.000 0.000 0.285 73 T C 1.015 175.806 174.700 0.151 0.000 1.052 73 T CA -0.437 61.743 62.100 0.133 0.000 1.009 73 T CB 1.487 70.421 68.868 0.111 0.000 1.241 73 T HN 0.253 nan 8.240 nan 0.000 0.542 74 E N 0.879 121.136 120.200 0.095 0.000 2.072 74 E HA -0.117 4.233 4.350 0.000 0.000 0.191 74 E C 1.928 178.578 176.600 0.083 0.000 0.985 74 E CA 1.924 58.371 56.400 0.078 0.000 0.801 74 E CB -0.235 29.493 29.700 0.047 0.000 0.750 74 E HN 0.763 nan 8.360 nan 0.000 0.452 75 K N -0.464 119.982 120.400 0.076 0.000 2.262 75 K HA 0.039 4.359 4.320 0.000 0.000 0.200 75 K C -0.161 176.473 176.600 0.056 0.000 1.049 75 K CA 0.479 56.799 56.287 0.054 0.000 0.979 75 K CB 0.063 32.583 32.500 0.033 0.000 0.773 75 K HN -0.065 nan 8.250 nan 0.000 0.474 76 D N 2.789 123.241 120.400 0.086 0.000 2.351 76 D HA 0.105 4.745 4.640 0.000 0.000 0.251 76 D C -0.744 175.564 176.300 0.012 0.000 1.137 76 D CA 0.183 54.181 54.000 -0.003 0.000 0.879 76 D CB 1.284 42.078 40.800 -0.011 0.000 1.181 76 D HN 0.202 nan 8.370 nan 0.000 0.448 77 E N 1.622 121.748 120.200 -0.123 0.000 2.175 77 E HA 0.302 4.653 4.350 0.000 0.000 0.278 77 E C -0.757 175.736 176.600 -0.178 0.000 0.969 77 E CA -0.556 55.837 56.400 -0.011 0.000 0.796 77 E CB 1.168 30.868 29.700 0.000 0.000 1.104 77 E HN 0.340 nan 8.360 nan 0.000 0.395 78 Y N 0.794 121.257 120.300 0.273 0.000 2.509 78 Y HA 0.712 5.262 4.550 0.000 0.000 0.341 78 Y C 0.179 176.174 175.900 0.159 0.000 1.038 78 Y CA -0.708 57.488 58.100 0.161 0.000 1.089 78 Y CB 2.166 40.657 38.460 0.051 0.000 1.241 78 Y HN 0.589 nan 8.280 nan 0.000 0.468 79 A N 0.393 123.344 122.820 0.217 0.000 2.599 79 A HA 0.673 4.993 4.320 0.000 0.000 0.290 79 A C -1.930 175.696 177.584 0.069 0.000 1.101 79 A CA -0.738 51.384 52.037 0.142 0.000 0.674 79 A CB 1.103 20.158 19.000 0.092 0.000 1.277 79 A HN 0.824 nan 8.150 nan 0.000 0.419 80 c N 0.573 119.201 118.600 0.046 0.000 2.408 80 c HA 0.855 5.425 4.570 0.000 0.000 0.321 80 c C -0.114 173.959 174.090 -0.028 0.000 1.245 80 c CA -0.460 55.863 56.329 -0.010 0.000 1.523 80 c CB 0.715 43.221 42.510 -0.006 0.000 2.178 80 c HN 0.923 nan 8.230 nan 0.000 0.488 81 R N 4.515 124.974 120.500 -0.067 0.000 2.437 81 R HA 0.783 5.123 4.340 0.000 0.000 0.310 81 R C -1.743 174.486 176.300 -0.119 0.000 0.955 81 R CA -0.321 55.737 56.100 -0.070 0.000 0.851 81 R CB 1.380 31.644 30.300 -0.059 0.000 1.161 81 R HN 0.650 nan 8.270 nan 0.000 0.446 82 V N 4.368 124.218 119.914 -0.107 0.000 2.588 82 V HA 0.408 4.528 4.120 0.000 0.000 0.304 82 V C -0.496 175.537 176.094 -0.102 0.000 1.042 82 V CA -0.868 61.345 62.300 -0.146 0.000 0.877 82 V CB 1.849 33.575 31.823 -0.162 0.000 0.996 82 V HN 0.856 nan 8.190 nan 0.000 0.425 83 N N 2.137 120.774 118.700 -0.106 0.000 2.272 83 N HA 0.585 5.325 4.740 0.000 0.000 0.305 83 N C -1.575 173.932 175.510 -0.006 0.000 1.103 83 N CA -0.555 52.464 53.050 -0.052 0.000 0.791 83 N CB 1.539 39.993 38.487 -0.056 0.000 1.356 83 N HN 0.903 nan 8.380 nan 0.000 0.486 84 H N 1.838 120.851 119.070 -0.095 0.000 3.037 84 H HA 0.052 4.608 4.556 0.000 0.000 0.336 84 H C -0.200 175.111 175.328 -0.029 0.000 1.323 84 H CA -0.498 55.502 56.048 -0.080 0.000 1.159 84 H CB 1.748 31.450 29.762 -0.101 0.000 1.882 84 H HN 0.368 nan 8.280 nan 0.000 0.535 85 V N 2.902 122.496 119.914 -0.534 0.000 2.688 85 V HA -0.206 3.915 4.120 0.000 0.000 0.256 85 V C 2.080 178.143 176.094 -0.052 0.000 1.084 85 V CA 3.018 65.170 62.300 -0.248 0.000 1.103 85 V CB -0.650 31.013 31.823 -0.267 0.000 0.688 85 V HN 0.887 nan 8.190 nan 0.000 0.480 86 T N -1.910 112.715 114.554 0.118 0.000 3.085 86 T HA 0.127 4.477 4.350 0.000 0.000 0.263 86 T C 0.619 175.389 174.700 0.116 0.000 1.127 86 T CA 0.295 62.503 62.100 0.180 0.000 1.103 86 T CB -0.402 68.644 68.868 0.296 0.000 0.921 86 T HN 0.381 nan 8.240 nan 0.000 0.510 87 L N 2.482 123.765 121.223 0.099 0.000 2.282 87 L HA 0.404 4.744 4.340 0.000 0.000 0.288 87 L C 1.623 178.509 176.870 0.026 0.000 1.033 87 L CA -0.670 54.203 54.840 0.055 0.000 0.807 87 L CB 1.616 43.703 42.059 0.047 0.000 1.209 87 L HN 0.175 nan 8.230 nan 0.000 0.423 88 S N 1.611 117.323 115.700 0.020 0.000 2.428 88 S HA -0.048 4.422 4.470 0.000 0.000 0.230 88 S C 0.480 175.081 174.600 0.002 0.000 1.014 88 S CA 0.184 58.389 58.200 0.009 0.000 0.957 88 S CB -0.082 63.124 63.200 0.010 0.000 0.784 88 S HN 0.756 nan 8.310 nan 0.000 0.499 89 Q N -0.360 119.442 119.800 0.002 0.000 2.565 89 Q HA 0.607 4.948 4.340 0.000 0.000 0.294 89 Q C -3.485 172.511 176.000 -0.007 0.000 1.005 89 Q CA -2.679 53.121 55.803 -0.004 0.000 0.771 89 Q CB 0.439 29.175 28.738 -0.004 0.000 1.486 89 Q HN -0.060 nan 8.270 nan 0.000 0.422 90 P HA 0.035 nan 4.420 nan 0.000 0.265 90 P C -1.173 176.116 177.300 -0.017 0.000 1.193 90 P CA 0.100 63.186 63.100 -0.023 0.000 0.765 90 P CB 0.451 32.132 31.700 -0.032 0.000 0.823 91 K N 3.417 123.804 120.400 -0.021 0.000 2.211 91 K HA 0.432 4.752 4.320 0.000 0.000 0.275 91 K C -0.693 175.899 176.600 -0.014 0.000 1.024 91 K CA -0.430 55.850 56.287 -0.012 0.000 0.887 91 K CB 0.298 32.792 32.500 -0.009 0.000 1.084 91 K HN 0.382 nan 8.250 nan 0.000 0.463 92 I N 4.766 125.336 120.570 -0.000 0.000 2.339 92 I HA 0.224 4.395 4.170 0.000 0.000 0.290 92 I C -0.812 175.322 176.117 0.028 0.000 0.994 92 I CA -1.074 60.231 61.300 0.008 0.000 1.191 92 I CB 1.836 39.842 38.000 0.009 0.000 1.343 92 I HN 0.262 nan 8.210 nan 0.000 0.458 93 V N 7.026 126.965 119.914 0.042 0.000 2.384 93 V HA 0.323 4.443 4.120 0.000 0.000 0.287 93 V C 0.102 176.260 176.094 0.106 0.000 1.020 93 V CA -0.913 61.430 62.300 0.071 0.000 0.850 93 V CB 1.549 33.419 31.823 0.079 0.000 0.987 93 V HN 0.623 nan 8.190 nan 0.000 0.436 94 K N 3.226 123.695 120.400 0.114 0.000 2.174 94 K HA 0.232 4.552 4.320 0.000 0.000 0.275 94 K C -0.612 176.129 176.600 0.235 0.000 1.015 94 K CA -0.549 55.832 56.287 0.157 0.000 0.933 94 K CB 1.388 33.954 32.500 0.109 0.000 1.025 94 K HN 0.671 nan 8.250 nan 0.000 0.463 95 W N 3.949 125.310 121.300 0.102 0.000 2.303 95 W HA 0.035 4.695 4.660 0.000 0.000 0.318 95 W C -0.505 176.088 176.519 0.123 0.000 1.362 95 W CA -0.075 57.342 57.345 0.120 0.000 1.234 95 W CB 0.374 29.920 29.460 0.143 0.000 1.248 95 W HN 0.429 nan 8.180 nan 0.000 0.546 96 D N 6.077 126.317 120.400 -0.267 0.000 2.462 96 D HA 0.156 4.797 4.640 0.000 0.000 0.245 96 D C 1.168 177.124 176.300 -0.573 0.000 1.122 96 D CA -0.500 53.285 54.000 -0.360 0.000 0.864 96 D CB 0.975 41.706 40.800 -0.115 0.000 1.098 96 D HN 0.652 nan 8.370 nan 0.000 0.541 97 R N 2.056 122.058 120.500 -0.830 0.000 2.299 97 R HA 0.078 4.418 4.340 0.000 0.000 0.197 97 R C -0.482 175.675 176.300 -0.238 0.000 0.971 97 R CA 0.352 56.062 56.100 -0.650 0.000 1.030 97 R CB 0.292 30.122 30.300 -0.782 0.000 0.932 97 R HN 0.105 nan 8.270 nan 0.000 0.477 98 D N 1.010 121.295 120.400 -0.192 0.000 2.427 98 D HA 0.172 4.812 4.640 0.000 0.000 0.224 98 D C 0.327 176.595 176.300 -0.054 0.000 1.157 98 D CA 0.046 53.990 54.000 -0.094 0.000 0.828 98 D CB 0.273 41.023 40.800 -0.084 0.000 0.974 98 D HN 0.243 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.573 119.600 -0.046 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411