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 2bss_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 0.000 176.341 176.300 0.068 0.000 1.140 0 M CA 0.000 55.330 55.300 0.050 0.000 0.988 0 M CB 0.000 32.632 32.600 0.053 0.000 1.302 1 I N 0.324 120.946 120.570 0.086 0.000 2.440 1 I HA 0.642 4.813 4.170 0.001 0.000 0.294 1 I C -0.554 175.686 176.117 0.204 0.000 0.995 1 I CA -0.335 61.023 61.300 0.097 0.000 1.306 1 I CB 1.395 39.415 38.000 0.033 0.000 1.407 1 I HN 0.663 nan 8.210 nan 0.000 0.501 2 Q N 5.644 125.551 119.800 0.178 0.000 2.337 2 Q HA 0.575 4.916 4.340 0.001 0.000 0.270 2 Q C -1.368 174.762 176.000 0.217 0.000 1.043 2 Q CA -0.842 55.102 55.803 0.236 0.000 0.794 2 Q CB 2.919 31.763 28.738 0.177 0.000 1.281 2 Q HN 0.664 nan 8.270 nan 0.000 0.446 3 R N 1.098 121.765 120.500 0.278 0.000 2.451 3 R HA 0.346 4.687 4.340 0.001 0.000 0.307 3 R C -0.527 175.883 176.300 0.183 0.000 0.965 3 R CA -0.574 55.650 56.100 0.206 0.000 0.865 3 R CB 2.004 32.419 30.300 0.192 0.000 1.174 3 R HN 0.413 nan 8.270 nan 0.000 0.455 4 T N 4.110 118.735 114.554 0.118 0.000 2.918 4 T HA 0.206 4.556 4.350 0.001 0.000 0.302 4 T C -1.989 172.710 174.700 -0.002 0.000 1.045 4 T CA -1.354 60.765 62.100 0.031 0.000 1.114 4 T CB 0.559 69.461 68.868 0.056 0.000 0.965 4 T HN 0.345 nan 8.240 nan 0.000 0.540 5 P HA 0.286 nan 4.420 nan 0.000 0.279 5 P C -0.896 176.407 177.300 0.006 0.000 1.239 5 P CA -0.467 62.614 63.100 -0.031 0.000 0.789 5 P CB 0.731 32.251 31.700 -0.300 0.000 0.933 6 K N 2.593 123.030 120.400 0.062 0.000 2.174 6 K HA 0.533 4.854 4.320 0.001 0.000 0.275 6 K C -0.004 176.627 176.600 0.051 0.000 1.015 6 K CA -0.507 55.816 56.287 0.060 0.000 0.933 6 K CB 0.647 33.195 32.500 0.080 0.000 1.025 6 K HN 0.455 nan 8.250 nan 0.000 0.463 7 I N 2.187 122.798 120.570 0.070 0.000 2.533 7 I HA 0.238 4.409 4.170 0.001 0.000 0.290 7 I C -0.759 175.457 176.117 0.165 0.000 1.056 7 I CA -0.761 60.594 61.300 0.092 0.000 1.057 7 I CB 2.068 40.096 38.000 0.048 0.000 1.240 7 I HN 0.414 nan 8.210 nan 0.000 0.423 8 Q N 4.685 124.643 119.800 0.262 0.000 2.285 8 Q HA 0.554 4.894 4.340 0.001 0.000 0.269 8 Q C -1.481 174.783 176.000 0.441 0.000 1.030 8 Q CA -0.667 55.350 55.803 0.356 0.000 0.788 8 Q CB 3.772 32.746 28.738 0.393 0.000 1.266 8 Q HN 0.482 nan 8.270 nan 0.000 0.438 9 V N 4.845 124.993 119.914 0.389 0.000 2.448 9 V HA 0.759 4.880 4.120 0.001 0.000 0.295 9 V C -1.790 174.559 176.094 0.425 0.000 1.025 9 V CA -0.162 62.285 62.300 0.246 0.000 0.859 9 V CB 0.765 32.697 31.823 0.183 0.000 0.988 9 V HN 0.760 nan 8.190 nan 0.000 0.431 10 Y N 2.538 122.887 120.300 0.081 0.000 2.750 10 Y HA 0.809 5.360 4.550 0.001 0.000 0.335 10 Y C -0.494 175.370 175.900 -0.060 0.000 1.252 10 Y CA -0.775 57.426 58.100 0.169 0.000 1.064 10 Y CB 0.788 39.360 38.460 0.188 0.000 1.321 10 Y HN 0.629 nan 8.280 nan 0.000 0.451 11 S N 0.409 116.242 115.700 0.223 0.000 2.638 11 S HA 0.476 4.947 4.470 0.001 0.000 0.298 11 S C 0.673 175.392 174.600 0.199 0.000 1.111 11 S CA -0.582 57.677 58.200 0.098 0.000 1.027 11 S CB 2.298 65.684 63.200 0.310 0.000 1.064 11 S HN 1.012 nan 8.310 nan 0.000 0.525 12 R N 0.518 121.070 120.500 0.086 0.000 2.073 12 R HA -0.040 4.301 4.340 0.001 0.000 0.234 12 R C 0.122 176.307 176.300 -0.193 0.000 1.134 12 R CA 1.218 57.259 56.100 -0.098 0.000 0.952 12 R CB -0.166 29.968 30.300 -0.278 0.000 0.850 12 R HN 0.777 nan 8.270 nan 0.000 0.433 13 H N -0.675 118.509 119.070 0.190 0.000 2.710 13 H HA 0.360 4.916 4.556 0.001 0.000 0.361 13 H C -2.325 173.111 175.328 0.180 0.000 1.175 13 H CA -2.768 53.370 56.048 0.151 0.000 1.206 13 H CB 1.182 31.017 29.762 0.121 0.000 1.750 13 H HN 0.014 nan 8.280 nan 0.000 0.553 14 P HA 0.014 nan 4.420 nan 0.000 0.265 14 P C -0.586 176.855 177.300 0.236 0.000 1.193 14 P CA 0.030 63.266 63.100 0.226 0.000 0.765 14 P CB 0.361 32.153 31.700 0.153 0.000 0.823 15 A N 3.092 126.080 122.820 0.280 0.000 2.524 15 A HA 0.126 4.447 4.320 0.001 0.000 0.250 15 A C 0.310 177.985 177.584 0.152 0.000 1.078 15 A CA 0.391 52.602 52.037 0.290 0.000 0.761 15 A CB -0.483 18.759 19.000 0.404 0.000 1.012 15 A HN 0.596 nan 8.150 nan 0.000 0.500 16 E N 3.361 123.620 120.200 0.098 0.000 2.409 16 E HA 0.125 4.476 4.350 0.001 0.000 0.259 16 E C -0.889 175.721 176.600 0.016 0.000 0.932 16 E CA -0.761 55.668 56.400 0.047 0.000 0.809 16 E CB 0.468 30.185 29.700 0.028 0.000 1.341 16 E HN 0.803 nan 8.360 nan 0.000 0.405 17 N N 2.027 120.746 118.700 0.031 0.000 2.225 17 N HA -0.073 4.668 4.740 0.001 0.000 0.257 17 N C 1.077 176.582 175.510 -0.009 0.000 1.252 17 N CA 1.896 54.958 53.050 0.020 0.000 0.833 17 N CB 0.821 39.328 38.487 0.034 0.000 1.068 17 N HN 0.935 nan 8.380 nan 0.000 0.468 18 G N 0.937 109.721 108.800 -0.026 0.000 2.212 18 G HA2 -0.335 3.626 3.960 0.001 0.000 0.266 18 G HA3 -0.335 3.626 3.960 0.001 0.000 0.266 18 G C 0.252 175.117 174.900 -0.059 0.000 0.978 18 G CA 0.702 45.782 45.100 -0.035 0.000 0.632 18 G HN 0.639 nan 8.290 nan 0.000 0.537 19 K N 1.107 121.462 120.400 -0.076 0.000 2.213 19 K HA 0.569 4.889 4.320 0.001 0.000 0.270 19 K C 0.648 177.160 176.600 -0.146 0.000 1.002 19 K CA -0.006 56.231 56.287 -0.084 0.000 0.868 19 K CB 1.043 33.511 32.500 -0.053 0.000 1.093 19 K HN 0.148 nan 8.250 nan 0.000 0.454 20 S N 3.175 118.797 115.700 -0.130 0.000 2.558 20 S HA 0.045 4.516 4.470 0.001 0.000 0.288 20 S C -0.234 174.281 174.600 -0.142 0.000 1.318 20 S CA 0.039 58.136 58.200 -0.172 0.000 1.056 20 S CB 0.201 63.332 63.200 -0.114 0.000 0.853 20 S HN 0.800 nan 8.310 nan 0.000 0.505 21 N N 1.425 119.989 118.700 -0.226 0.000 3.526 21 N HA 0.482 5.223 4.740 0.001 0.000 0.328 21 N C -2.114 173.401 175.510 0.008 0.000 1.601 21 N CA -0.485 52.575 53.050 0.017 0.000 0.834 21 N CB 0.686 39.134 38.487 -0.065 0.000 1.983 21 N HN 0.528 nan 8.380 nan 0.000 0.579 22 F N 0.980 121.100 119.950 0.283 0.000 2.547 22 F HA 0.480 5.007 4.527 0.001 0.000 0.316 22 F C -0.223 175.544 175.800 -0.055 0.000 1.121 22 F CA -0.680 57.428 58.000 0.180 0.000 0.911 22 F CB 1.622 40.651 39.000 0.048 0.000 1.179 22 F HN 0.219 nan 8.300 nan 0.000 0.443 23 L N 4.976 125.972 121.223 -0.378 0.000 2.276 23 L HA 0.526 4.867 4.340 0.001 0.000 0.286 23 L C -0.832 175.760 176.870 -0.462 0.000 1.061 23 L CA -0.087 54.186 54.840 -0.946 0.000 0.807 23 L CB 0.324 41.439 42.059 -1.572 0.000 1.177 23 L HN 0.461 nan 8.230 nan 0.000 0.429 24 N N 3.546 121.904 118.700 -0.570 0.000 2.314 24 N HA 0.430 5.171 4.740 0.001 0.000 0.304 24 N C -1.514 173.735 175.510 -0.435 0.000 1.073 24 N CA -0.335 52.413 53.050 -0.504 0.000 0.822 24 N CB 1.941 39.858 38.487 -0.950 0.000 1.280 24 N HN 0.621 nan 8.380 nan 0.000 0.489 25 c N 3.360 121.904 118.600 -0.094 0.000 2.407 25 c HA 0.414 4.984 4.570 0.001 0.000 0.328 25 c C -1.118 173.139 174.090 0.279 0.000 1.137 25 c CA -0.742 55.622 56.329 0.059 0.000 1.390 25 c CB -1.271 41.260 42.510 0.035 0.000 1.989 25 c HN 0.678 nan 8.230 nan 0.000 0.432 26 Y N 6.744 127.176 120.300 0.220 0.000 2.385 26 Y HA 0.583 5.134 4.550 0.001 0.000 0.341 26 Y C -0.075 175.986 175.900 0.269 0.000 0.965 26 Y CA -0.575 57.706 58.100 0.301 0.000 1.180 26 Y CB 1.159 39.851 38.460 0.386 0.000 1.139 26 Y HN 0.649 nan 8.280 nan 0.000 0.502 27 V N 3.693 123.583 119.914 -0.040 0.000 2.435 27 V HA 0.919 5.040 4.120 0.001 0.000 0.290 27 V C -0.402 175.674 176.094 -0.030 0.000 1.030 27 V CA -0.316 61.954 62.300 -0.050 0.000 0.881 27 V CB 0.762 32.542 31.823 -0.072 0.000 0.983 27 V HN 0.817 nan 8.190 nan 0.000 0.445 28 S N 1.729 117.458 115.700 0.050 0.000 2.671 28 S HA 0.849 5.320 4.470 0.001 0.000 0.277 28 S C 0.684 175.428 174.600 0.241 0.000 1.165 28 S CA -0.048 58.226 58.200 0.124 0.000 0.822 28 S CB 1.201 64.307 63.200 -0.157 0.000 1.150 28 S HN 2.564 nan 8.310 nan 0.000 0.479 29 G N 0.233 109.118 108.800 0.141 0.000 2.166 29 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 29 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 29 G C -0.183 174.813 174.900 0.160 0.000 0.986 29 G CA 0.775 45.943 45.100 0.114 0.000 0.683 29 G HN 1.620 nan 8.290 nan 0.000 0.527 30 F N -0.975 119.031 119.950 0.094 0.000 2.440 30 F HA 0.904 5.431 4.527 0.001 0.000 0.328 30 F C -0.011 175.984 175.800 0.326 0.000 1.070 30 F CA -1.825 56.217 58.000 0.071 0.000 1.011 30 F CB 1.321 40.207 39.000 -0.190 0.000 1.226 30 F HN 0.280 nan 8.300 nan 0.000 0.491 31 H N 1.076 120.398 119.070 0.419 0.000 3.140 31 H HA 0.381 4.938 4.556 0.001 0.000 0.336 31 H C -3.109 172.493 175.328 0.457 0.000 1.142 31 H CA -1.507 54.805 56.048 0.440 0.000 1.308 31 H CB 2.482 32.387 29.762 0.239 0.000 1.970 31 H HN 0.504 nan 8.280 nan 0.000 0.521 32 P HA 0.028 nan 4.420 nan 0.000 0.275 32 P C 0.455 177.807 177.300 0.088 0.000 1.270 32 P CA 0.134 62.919 63.100 -0.524 0.000 0.791 32 P CB 0.832 32.291 31.700 -0.403 0.000 1.089 33 S N -2.079 113.502 115.700 -0.198 0.000 2.453 33 S HA -0.055 4.415 4.470 0.001 0.000 0.231 33 S C 0.492 175.123 174.600 0.053 0.000 1.005 33 S CA 0.227 58.264 58.200 -0.271 0.000 0.949 33 S CB -0.927 61.652 63.200 -1.035 0.000 0.774 33 S HN 0.398 nan 8.310 nan 0.000 0.510 34 D N 1.839 122.222 120.400 -0.029 0.000 2.472 34 D HA 0.282 4.923 4.640 0.001 0.000 0.248 34 D C -0.337 175.973 176.300 0.016 0.000 1.174 34 D CA 0.657 54.633 54.000 -0.040 0.000 0.883 34 D CB 0.683 41.422 40.800 -0.102 0.000 1.149 34 D HN 0.394 nan 8.370 nan 0.000 0.488 35 I N 0.610 121.168 120.570 -0.020 0.000 2.842 35 I HA 0.127 4.298 4.170 0.001 0.000 0.297 35 I C -1.360 174.682 176.117 -0.124 0.000 1.380 35 I CA -0.692 60.559 61.300 -0.080 0.000 1.018 35 I CB 2.392 40.215 38.000 -0.294 0.000 1.311 35 I HN 0.141 nan 8.210 nan 0.000 0.439 36 E N 5.713 125.818 120.200 -0.159 0.000 2.165 36 E HA 0.543 4.894 4.350 0.001 0.000 0.266 36 E C -1.531 174.897 176.600 -0.288 0.000 0.889 36 E CA -0.698 55.593 56.400 -0.182 0.000 0.756 36 E CB 2.710 32.335 29.700 -0.125 0.000 1.131 36 E HN 0.254 nan 8.360 nan 0.000 0.411 37 V N 3.579 123.220 119.914 -0.455 0.000 2.483 37 V HA 0.309 4.430 4.120 0.001 0.000 0.297 37 V C -0.689 175.120 176.094 -0.474 0.000 1.027 37 V CA -0.871 61.056 62.300 -0.623 0.000 0.855 37 V CB 1.920 32.970 31.823 -1.288 0.000 0.995 37 V HN 0.640 nan 8.190 nan 0.000 0.424 38 D N 4.335 124.570 120.400 -0.275 0.000 2.498 38 D HA 0.536 5.176 4.640 0.001 0.000 0.247 38 D C -0.684 175.549 176.300 -0.112 0.000 1.070 38 D CA -0.316 53.590 54.000 -0.156 0.000 0.842 38 D CB 2.963 43.703 40.800 -0.099 0.000 1.361 38 D HN 0.311 nan 8.370 nan 0.000 0.484 39 L N 2.338 123.519 121.223 -0.071 0.000 2.275 39 L HA 0.448 4.789 4.340 0.001 0.000 0.288 39 L C -0.230 176.637 176.870 -0.006 0.000 1.046 39 L CA -0.607 54.205 54.840 -0.047 0.000 0.805 39 L CB 0.890 42.912 42.059 -0.061 0.000 1.193 39 L HN 0.139 nan 8.230 nan 0.000 0.426 40 L N 4.051 125.289 121.223 0.024 0.000 2.346 40 L HA 0.538 4.878 4.340 0.001 0.000 0.276 40 L C -0.285 176.617 176.870 0.054 0.000 1.006 40 L CA -0.658 54.200 54.840 0.030 0.000 0.817 40 L CB 2.016 44.078 42.059 0.005 0.000 1.272 40 L HN 0.502 nan 8.230 nan 0.000 0.421 41 K N 3.282 123.674 120.400 -0.013 0.000 2.425 41 K HA 0.278 4.599 4.320 0.001 0.000 0.259 41 K C -0.292 176.200 176.600 -0.180 0.000 0.978 41 K CA -0.450 55.723 56.287 -0.190 0.000 0.883 41 K CB 0.597 33.066 32.500 -0.051 0.000 1.110 41 K HN 0.642 nan 8.250 nan 0.000 0.436 42 N N 3.292 121.850 118.700 -0.236 0.000 2.721 42 N HA -0.227 4.513 4.740 0.001 0.000 0.249 42 N C 0.536 176.004 175.510 -0.070 0.000 1.072 42 N CA 1.500 54.471 53.050 -0.132 0.000 0.710 42 N CB -1.113 37.306 38.487 -0.114 0.000 0.993 42 N HN 1.111 nan 8.380 nan 0.000 0.547 43 G N -1.461 107.306 108.800 -0.055 0.000 2.241 43 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 43 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 43 G C -0.237 174.648 174.900 -0.025 0.000 0.998 43 G CA 0.453 45.535 45.100 -0.030 0.000 0.621 43 G HN 0.394 nan 8.290 nan 0.000 0.519 44 E N 0.672 120.855 120.200 -0.029 0.000 2.216 44 E HA 0.405 4.756 4.350 0.001 0.000 0.279 44 E C 0.611 177.204 176.600 -0.011 0.000 0.997 44 E CA -0.864 55.526 56.400 -0.018 0.000 0.817 44 E CB 1.372 31.062 29.700 -0.016 0.000 1.096 44 E HN 0.497 nan 8.360 nan 0.000 0.393 45 R N 3.213 123.706 120.500 -0.010 0.000 2.538 45 R HA 0.051 4.391 4.340 0.001 0.000 0.282 45 R C -0.047 176.254 176.300 0.002 0.000 1.009 45 R CA 0.040 56.134 56.100 -0.009 0.000 1.063 45 R CB 0.107 30.398 30.300 -0.015 0.000 0.945 45 R HN 0.466 nan 8.270 nan 0.000 0.414 46 I N 3.970 124.545 120.570 0.009 0.000 2.474 46 I HA 0.081 4.252 4.170 0.001 0.000 0.287 46 I C 0.683 176.805 176.117 0.008 0.000 1.048 46 I CA -0.024 61.287 61.300 0.019 0.000 1.383 46 I CB 1.327 39.345 38.000 0.030 0.000 1.412 46 I HN 0.640 nan 8.210 nan 0.000 0.531 47 E N 5.118 125.323 120.200 0.009 0.000 2.280 47 E HA 0.268 4.619 4.350 0.001 0.000 0.261 47 E C -0.630 175.969 176.600 -0.002 0.000 1.088 47 E CA -0.865 55.538 56.400 0.004 0.000 0.915 47 E CB 0.693 30.396 29.700 0.005 0.000 1.141 47 E HN 0.327 nan 8.360 nan 0.000 0.433 48 K N -0.089 120.308 120.400 -0.006 0.000 4.868 48 K HA -0.156 4.165 4.320 0.001 0.000 0.314 48 K C -1.520 175.054 176.600 -0.043 0.000 0.932 48 K CA 0.003 56.278 56.287 -0.020 0.000 0.998 48 K CB -1.206 31.285 32.500 -0.016 0.000 1.704 48 K HN 0.153 nan 8.250 nan 0.000 0.426 49 V N 2.182 122.068 119.914 -0.046 0.000 2.482 49 V HA 0.189 4.309 4.120 0.001 0.000 0.295 49 V C 0.360 176.368 176.094 -0.144 0.000 1.026 49 V CA -0.709 61.542 62.300 -0.082 0.000 0.856 49 V CB 1.791 33.622 31.823 0.012 0.000 1.001 49 V HN 0.359 nan 8.190 nan 0.000 0.424 50 E N 3.031 122.969 120.200 -0.437 0.000 2.280 50 E HA 0.633 4.983 4.350 0.001 0.000 0.264 50 E C -1.039 175.190 176.600 -0.618 0.000 1.064 50 E CA -0.609 55.445 56.400 -0.578 0.000 0.900 50 E CB 1.635 30.919 29.700 -0.693 0.000 1.123 50 E HN 0.940 nan 8.360 nan 0.000 0.418 51 H N -2.498 116.348 119.070 -0.374 0.000 2.961 51 H HA 0.373 4.930 4.556 0.002 0.000 0.371 51 H C -0.756 174.532 175.328 -0.066 0.000 1.190 51 H CA -1.050 54.775 56.048 -0.371 0.000 1.138 51 H CB 0.806 29.929 29.762 -1.065 0.000 1.816 51 H HN 0.404 nan 8.280 nan 0.000 0.551 52 S N 1.087 116.886 115.700 0.165 0.000 2.608 52 S HA 0.122 4.593 4.470 0.001 0.000 0.261 52 S C -0.217 174.477 174.600 0.158 0.000 1.314 52 S CA -0.712 57.578 58.200 0.148 0.000 0.992 52 S CB 0.496 63.805 63.200 0.181 0.000 0.935 52 S HN 0.699 nan 8.310 nan 0.000 0.564 53 D N 0.738 121.198 120.400 0.101 0.000 2.304 53 D HA 0.215 4.856 4.640 0.001 0.000 0.250 53 D C 0.086 176.427 176.300 0.067 0.000 1.107 53 D CA -0.394 53.661 54.000 0.092 0.000 0.885 53 D CB 0.897 41.728 40.800 0.051 0.000 1.192 53 D HN 0.489 nan 8.370 nan 0.000 0.436 54 L N 2.225 123.489 121.223 0.068 0.000 2.640 54 L HA -0.017 4.323 4.340 0.001 0.000 0.280 54 L C 0.176 177.055 176.870 0.016 0.000 1.229 54 L CA 1.138 56.003 54.840 0.042 0.000 0.919 54 L CB 0.087 42.163 42.059 0.029 0.000 1.168 54 L HN 0.253 nan 8.230 nan 0.000 0.496 55 S N 3.711 119.322 115.700 -0.149 0.000 2.720 55 S HA 0.890 5.361 4.470 0.001 0.000 0.287 55 S C -1.142 173.229 174.600 -0.383 0.000 1.168 55 S CA -0.449 57.547 58.200 -0.338 0.000 0.832 55 S CB 0.939 63.824 63.200 -0.525 0.000 1.166 55 S HN 0.548 nan 8.310 nan 0.000 0.493 56 F N -0.620 119.133 119.950 -0.327 0.000 2.662 56 F HA 0.836 5.364 4.527 0.002 0.000 0.312 56 F C -0.210 175.605 175.800 0.024 0.000 1.113 56 F CA -0.917 56.930 58.000 -0.255 0.000 0.951 56 F CB 0.839 39.587 39.000 -0.422 0.000 1.344 56 F HN 0.397 nan 8.300 nan 0.000 0.462 57 S N 0.460 116.331 115.700 0.285 0.000 2.694 57 S HA 0.321 4.792 4.470 0.001 0.000 0.278 57 S C 0.925 175.518 174.600 -0.012 0.000 1.152 57 S CA -0.877 57.412 58.200 0.148 0.000 1.010 57 S CB 1.164 64.431 63.200 0.111 0.000 1.104 57 S HN 0.711 nan 8.310 nan 0.000 0.547 58 K N 1.048 121.378 120.400 -0.117 0.000 2.113 58 K HA -0.156 4.165 4.320 0.001 0.000 0.208 58 K C 0.940 177.280 176.600 -0.432 0.000 1.047 58 K CA 1.674 57.798 56.287 -0.272 0.000 0.928 58 K CB -0.282 32.109 32.500 -0.181 0.000 0.716 58 K HN 0.632 nan 8.250 nan 0.000 0.446 59 D N -1.455 118.799 120.400 -0.243 0.000 2.319 59 D HA -0.113 4.528 4.640 0.001 0.000 0.230 59 D C -0.212 176.043 176.300 -0.074 0.000 1.094 59 D CA -0.094 53.799 54.000 -0.179 0.000 0.856 59 D CB -0.537 40.236 40.800 -0.046 0.000 0.915 59 D HN 0.407 nan 8.370 nan 0.000 0.517 60 W N 0.058 121.288 121.300 -0.117 0.000 2.062 60 W HA -0.300 4.361 4.660 0.001 0.000 0.257 60 W C 0.467 176.670 176.519 -0.526 0.000 1.024 60 W CA 0.513 57.644 57.345 -0.357 0.000 0.471 60 W CB -2.402 26.792 29.460 -0.443 0.000 2.039 60 W HN 0.208 nan 8.180 nan 0.000 1.321 61 S N 0.816 116.440 115.700 -0.127 0.000 2.576 61 S HA 0.538 5.009 4.470 0.001 0.000 0.276 61 S C -0.139 174.272 174.600 -0.315 0.000 1.339 61 S CA -0.588 57.491 58.200 -0.202 0.000 1.039 61 S CB 0.733 63.911 63.200 -0.036 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.749 121.510 119.950 -0.315 0.000 2.380 62 F HA 0.557 5.085 4.527 0.001 0.000 0.325 62 F C 0.251 175.705 175.800 -0.576 0.000 1.136 62 F CA -0.532 57.136 58.000 -0.552 0.000 1.171 62 F CB 0.696 39.148 39.000 -0.914 0.000 1.230 62 F HN 0.762 nan 8.300 nan 0.000 0.554 63 Y N -0.388 119.901 120.300 -0.018 0.000 2.544 63 Y HA 0.824 5.374 4.550 0.001 0.000 0.342 63 Y C -2.084 173.962 175.900 0.243 0.000 1.062 63 Y CA -1.976 56.175 58.100 0.085 0.000 1.023 63 Y CB 1.015 39.490 38.460 0.025 0.000 1.308 63 Y HN 0.494 nan 8.280 nan 0.000 0.457 64 L N 3.627 125.133 121.223 0.472 0.000 2.466 64 L HA 0.560 4.901 4.340 0.001 0.000 0.258 64 L C -1.729 175.428 176.870 0.478 0.000 0.973 64 L CA -1.087 54.004 54.840 0.418 0.000 0.826 64 L CB 2.675 44.960 42.059 0.377 0.000 1.372 64 L HN 0.753 nan 8.230 nan 0.000 0.409 65 L N 2.028 123.504 121.223 0.422 0.000 2.319 65 L HA 0.544 4.885 4.340 0.001 0.000 0.281 65 L C -1.491 175.588 176.870 0.349 0.000 1.005 65 L CA 0.044 55.161 54.840 0.461 0.000 0.828 65 L CB 0.925 43.209 42.059 0.374 0.000 1.227 65 L HN 0.273 nan 8.230 nan 0.000 0.415 66 Y N 5.616 126.099 120.300 0.306 0.000 2.341 66 Y HA 0.620 5.171 4.550 0.002 0.000 0.337 66 Y C -0.598 175.424 175.900 0.204 0.000 1.014 66 Y CA -0.159 58.068 58.100 0.211 0.000 1.111 66 Y CB 1.374 39.880 38.460 0.076 0.000 1.194 66 Y HN 0.595 nan 8.280 nan 0.000 0.462 67 Y N -0.632 119.741 120.300 0.121 0.000 2.597 67 Y HA 0.804 5.354 4.550 0.001 0.000 0.340 67 Y C -0.948 175.000 175.900 0.080 0.000 1.097 67 Y CA -1.495 56.635 58.100 0.049 0.000 1.037 67 Y CB 1.772 40.260 38.460 0.046 0.000 1.305 67 Y HN 0.493 nan 8.280 nan 0.000 0.463 68 T N 0.766 115.384 114.554 0.107 0.000 2.932 68 T HA 0.265 4.615 4.350 0.001 0.000 0.318 68 T C -1.647 173.031 174.700 -0.037 0.000 1.265 68 T CA -0.666 61.438 62.100 0.007 0.000 1.036 68 T CB 1.623 70.434 68.868 -0.094 0.000 1.209 68 T HN 0.934 nan 8.240 nan 0.000 0.484 69 E N 2.552 122.636 120.200 -0.194 0.000 2.383 69 E HA 0.537 4.888 4.350 0.001 0.000 0.264 69 E C -0.958 175.560 176.600 -0.136 0.000 1.050 69 E CA -0.427 55.641 56.400 -0.553 0.000 0.896 69 E CB 0.419 29.779 29.700 -0.566 0.000 0.982 69 E HN 0.464 nan 8.360 nan 0.000 0.424 70 F N -0.048 119.641 119.950 -0.435 0.000 2.703 70 F HA 0.376 4.903 4.527 0.001 0.000 0.308 70 F C -1.662 173.995 175.800 -0.239 0.000 1.126 70 F CA -1.112 56.701 58.000 -0.310 0.000 0.959 70 F CB 1.250 39.977 39.000 -0.455 0.000 1.297 70 F HN 0.126 nan 8.300 nan 0.000 0.441 71 T N 4.913 119.211 114.554 -0.427 0.000 2.893 71 T HA 0.435 4.785 4.350 0.001 0.000 0.324 71 T C -2.723 171.745 174.700 -0.387 0.000 1.082 71 T CA -1.109 60.716 62.100 -0.459 0.000 0.983 71 T CB 0.996 69.752 68.868 -0.187 0.000 1.005 71 T HN 0.505 nan 8.240 nan 0.000 0.475 72 P HA 0.194 nan 4.420 nan 0.000 0.268 72 P C -0.073 177.271 177.300 0.073 0.000 1.208 72 P CA -0.038 63.010 63.100 -0.087 0.000 0.777 72 P CB 0.801 32.509 31.700 0.013 0.000 0.875 73 T N -2.116 112.562 114.554 0.208 0.000 2.626 73 T HA 0.321 4.672 4.350 0.001 0.000 0.279 73 T C 0.719 175.507 174.700 0.146 0.000 0.983 73 T CA -0.347 61.833 62.100 0.134 0.000 1.059 73 T CB 1.362 70.300 68.868 0.117 0.000 1.396 73 T HN 0.268 nan 8.240 nan 0.000 0.519 74 E N 0.051 120.307 120.200 0.093 0.000 2.307 74 E HA 0.137 4.488 4.350 0.001 0.000 0.195 74 E C 1.871 178.511 176.600 0.067 0.000 0.975 74 E CA 0.922 57.365 56.400 0.070 0.000 0.878 74 E CB -0.062 29.663 29.700 0.040 0.000 0.845 74 E HN 0.706 nan 8.360 nan 0.000 0.488 75 K N -0.070 120.369 120.400 0.065 0.000 2.005 75 K HA 0.029 4.350 4.320 0.001 0.000 0.206 75 K C 0.141 176.766 176.600 0.042 0.000 1.044 75 K CA 0.678 56.991 56.287 0.043 0.000 0.942 75 K CB -0.509 32.009 32.500 0.030 0.000 0.727 75 K HN -0.124 nan 8.250 nan 0.000 0.439 76 D N 2.872 123.306 120.400 0.056 0.000 2.586 76 D HA -0.020 4.621 4.640 0.001 0.000 0.234 76 D C -0.246 176.033 176.300 -0.035 0.000 1.132 76 D CA 0.875 54.859 54.000 -0.027 0.000 0.860 76 D CB 0.545 41.355 40.800 0.016 0.000 1.159 76 D HN 0.243 nan 8.370 nan 0.000 0.490 77 E N 1.827 121.925 120.200 -0.170 0.000 2.204 77 E HA 0.364 4.714 4.350 0.001 0.000 0.276 77 E C -0.547 175.902 176.600 -0.252 0.000 0.974 77 E CA -0.571 55.795 56.400 -0.057 0.000 0.815 77 E CB 1.205 30.890 29.700 -0.024 0.000 1.119 77 E HN 0.329 nan 8.360 nan 0.000 0.393 78 Y N -0.259 120.197 120.300 0.261 0.000 2.512 78 Y HA 0.649 5.199 4.550 0.001 0.000 0.348 78 Y C 0.101 176.098 175.900 0.161 0.000 0.990 78 Y CA -0.689 57.519 58.100 0.179 0.000 1.033 78 Y CB 2.322 40.865 38.460 0.138 0.000 1.259 78 Y HN 0.635 nan 8.280 nan 0.000 0.461 79 A N 0.495 123.446 122.820 0.218 0.000 2.581 79 A HA 0.722 5.043 4.320 0.001 0.000 0.290 79 A C -1.908 175.710 177.584 0.058 0.000 1.119 79 A CA -0.738 51.383 52.037 0.138 0.000 0.670 79 A CB 1.189 20.245 19.000 0.093 0.000 1.280 79 A HN 0.812 nan 8.150 nan 0.000 0.425 80 c N 0.454 119.076 118.600 0.036 0.000 2.396 80 c HA 0.823 5.394 4.570 0.001 0.000 0.321 80 c C -0.141 173.930 174.090 -0.032 0.000 1.233 80 c CA -0.450 55.869 56.329 -0.018 0.000 1.440 80 c CB 0.457 42.958 42.510 -0.016 0.000 2.110 80 c HN 0.867 nan 8.230 nan 0.000 0.473 81 R N 4.687 125.146 120.500 -0.068 0.000 2.343 81 R HA 0.758 5.099 4.340 0.001 0.000 0.320 81 R C -1.554 174.675 176.300 -0.119 0.000 0.956 81 R CA -0.302 55.755 56.100 -0.072 0.000 0.836 81 R CB 1.270 31.534 30.300 -0.060 0.000 1.151 81 R HN 0.659 nan 8.270 nan 0.000 0.450 82 V N 4.611 124.461 119.914 -0.106 0.000 2.495 82 V HA 0.411 4.531 4.120 0.001 0.000 0.298 82 V C -0.512 175.523 176.094 -0.099 0.000 1.031 82 V CA -1.019 61.196 62.300 -0.142 0.000 0.871 82 V CB 1.903 33.633 31.823 -0.155 0.000 0.988 82 V HN 0.776 nan 8.190 nan 0.000 0.432 83 N N 3.018 121.655 118.700 -0.105 0.000 2.321 83 N HA 0.541 5.281 4.740 0.001 0.000 0.299 83 N C -1.142 174.361 175.510 -0.013 0.000 1.048 83 N CA -0.420 52.595 53.050 -0.059 0.000 0.836 83 N CB 1.945 40.389 38.487 -0.072 0.000 1.269 83 N HN 0.872 nan 8.380 nan 0.000 0.486 84 H N 0.707 119.711 119.070 -0.109 0.000 3.094 84 H HA 0.056 4.612 4.556 0.001 0.000 0.346 84 H C 0.351 175.647 175.328 -0.053 0.000 1.238 84 H CA -0.441 55.547 56.048 -0.101 0.000 1.209 84 H CB 2.032 31.718 29.762 -0.127 0.000 1.911 84 H HN 0.244 nan 8.280 nan 0.000 0.540 85 V N 3.560 123.154 119.914 -0.534 0.000 2.439 85 V HA -0.274 3.847 4.120 0.001 0.000 0.253 85 V C 2.101 178.151 176.094 -0.073 0.000 1.074 85 V CA 3.358 65.487 62.300 -0.285 0.000 1.076 85 V CB -0.651 30.973 31.823 -0.332 0.000 0.664 85 V HN 0.918 nan 8.190 nan 0.000 0.461 86 T N -1.972 112.649 114.554 0.112 0.000 3.035 86 T HA 0.089 4.440 4.350 0.001 0.000 0.268 86 T C 0.695 175.461 174.700 0.111 0.000 1.109 86 T CA 0.433 62.642 62.100 0.181 0.000 1.119 86 T CB -0.445 68.604 68.868 0.301 0.000 0.900 86 T HN 0.410 nan 8.240 nan 0.000 0.503 87 L N 2.716 123.996 121.223 0.095 0.000 2.275 87 L HA 0.364 4.705 4.340 0.001 0.000 0.288 87 L C 1.523 178.403 176.870 0.018 0.000 1.046 87 L CA -0.644 54.225 54.840 0.049 0.000 0.805 87 L CB 1.487 43.571 42.059 0.042 0.000 1.193 87 L HN 0.212 nan 8.230 nan 0.000 0.426 88 S N 1.694 117.402 115.700 0.014 0.000 2.515 88 S HA -0.028 4.443 4.470 0.001 0.000 0.231 88 S C 0.363 174.961 174.600 -0.002 0.000 0.987 88 S CA 0.017 58.219 58.200 0.004 0.000 0.936 88 S CB -0.172 63.032 63.200 0.006 0.000 0.766 88 S HN 0.763 nan 8.310 nan 0.000 0.528 89 Q N -1.034 118.765 119.800 -0.002 0.000 2.479 89 Q HA 0.506 4.847 4.340 0.001 0.000 0.276 89 Q C -3.566 172.428 176.000 -0.010 0.000 0.989 89 Q CA -2.237 53.562 55.803 -0.008 0.000 0.864 89 Q CB 0.170 28.905 28.738 -0.005 0.000 1.444 89 Q HN -0.090 nan 8.270 nan 0.000 0.388 90 P HA -0.056 nan 4.420 nan 0.000 0.258 90 P C -1.154 176.134 177.300 -0.020 0.000 1.172 90 P CA 0.261 63.346 63.100 -0.026 0.000 0.762 90 P CB 0.384 32.065 31.700 -0.031 0.000 0.764 91 K N 4.263 124.649 120.400 -0.023 0.000 2.227 91 K HA 0.386 4.706 4.320 0.001 0.000 0.280 91 K C -0.625 175.965 176.600 -0.017 0.000 1.041 91 K CA -0.462 55.816 56.287 -0.014 0.000 0.905 91 K CB 0.344 32.837 32.500 -0.012 0.000 1.068 91 K HN 0.407 nan 8.250 nan 0.000 0.470 92 I N 4.895 125.463 120.570 -0.003 0.000 2.362 92 I HA 0.211 4.381 4.170 0.001 0.000 0.289 92 I C -0.827 175.305 176.117 0.025 0.000 0.994 92 I CA -1.121 60.182 61.300 0.005 0.000 1.158 92 I CB 1.920 39.924 38.000 0.006 0.000 1.315 92 I HN 0.272 nan 8.210 nan 0.000 0.451 93 V N 6.970 126.907 119.914 0.038 0.000 2.384 93 V HA 0.308 4.429 4.120 0.001 0.000 0.287 93 V C 0.167 176.322 176.094 0.102 0.000 1.020 93 V CA -0.911 61.430 62.300 0.068 0.000 0.850 93 V CB 1.509 33.379 31.823 0.079 0.000 0.987 93 V HN 0.640 nan 8.190 nan 0.000 0.436 94 K N 3.187 123.654 120.400 0.112 0.000 2.237 94 K HA 0.204 4.525 4.320 0.001 0.000 0.270 94 K C -0.535 176.211 176.600 0.244 0.000 1.015 94 K CA -0.454 55.925 56.287 0.154 0.000 0.949 94 K CB 1.108 33.672 32.500 0.107 0.000 0.976 94 K HN 0.659 nan 8.250 nan 0.000 0.472 95 W N 3.402 124.758 121.300 0.094 0.000 2.238 95 W HA 0.082 4.743 4.660 0.002 0.000 0.321 95 W C -0.591 175.998 176.519 0.117 0.000 1.293 95 W CA -0.208 57.204 57.345 0.112 0.000 1.204 95 W CB 0.525 30.068 29.460 0.138 0.000 1.167 95 W HN 0.431 nan 8.180 nan 0.000 0.553 96 D N 5.823 126.084 120.400 -0.232 0.000 2.440 96 D HA 0.142 4.783 4.640 0.001 0.000 0.252 96 D C 0.436 176.386 176.300 -0.584 0.000 1.180 96 D CA -0.631 53.152 54.000 -0.362 0.000 0.894 96 D CB 0.884 41.628 40.800 -0.094 0.000 1.111 96 D HN 0.612 nan 8.370 nan 0.000 0.544 97 R N 2.020 121.959 120.500 -0.935 0.000 4.825 97 R HA 0.104 4.445 4.340 0.001 0.000 0.189 97 R C -0.663 175.527 176.300 -0.184 0.000 2.283 97 R CA 0.339 56.074 56.100 -0.609 0.000 1.847 97 R CB -0.129 29.783 30.300 -0.646 0.000 1.229 97 R HN 0.084 nan 8.270 nan 0.000 0.742 98 D N 0.061 120.399 120.400 -0.104 0.000 2.682 98 D HA 0.171 4.812 4.640 0.001 0.000 0.291 98 D C -0.213 176.096 176.300 0.014 0.000 1.585 98 D CA 0.019 54.003 54.000 -0.027 0.000 0.845 98 D CB 0.395 41.166 40.800 -0.048 0.000 1.323 98 D HN 0.284 nan 8.370 nan 0.000 0.438 99 M N 0.000 119.634 119.600 0.057 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.350 55.300 0.083 0.000 0.988 99 M CB 0.000 32.643 32.600 0.072 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411