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 2bck_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 0.000 176.315 176.300 0.026 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.617 32.600 0.028 0.000 1.302 1 I N 3.454 124.032 120.570 0.013 0.000 2.395 1 I HA 0.411 4.582 4.170 0.002 0.000 0.289 1 I C -0.846 175.329 176.117 0.098 0.000 1.023 1 I CA 0.379 61.687 61.300 0.014 0.000 1.350 1 I CB 1.428 39.389 38.000 -0.064 0.000 1.409 1 I HN 0.712 nan 8.210 nan 0.000 0.507 2 Q N 6.931 126.807 119.800 0.125 0.000 2.331 2 Q HA 0.537 4.878 4.340 0.002 0.000 0.272 2 Q C -1.134 174.989 176.000 0.205 0.000 1.062 2 Q CA -0.851 55.084 55.803 0.219 0.000 0.806 2 Q CB 3.015 31.864 28.738 0.184 0.000 1.312 2 Q HN 0.498 nan 8.270 nan 0.000 0.431 3 R N 0.851 121.523 120.500 0.287 0.000 2.513 3 R HA 0.384 4.726 4.340 0.002 0.000 0.301 3 R C -0.427 175.998 176.300 0.208 0.000 0.968 3 R CA -0.574 55.655 56.100 0.214 0.000 0.872 3 R CB 1.827 32.240 30.300 0.188 0.000 1.177 3 R HN 0.690 nan 8.270 nan 0.000 0.444 4 T N 0.500 115.124 114.554 0.117 0.000 2.898 4 T HA 0.295 4.646 4.350 0.002 0.000 0.301 4 T C -1.930 172.749 174.700 -0.035 0.000 1.049 4 T CA -1.443 60.660 62.100 0.005 0.000 1.095 4 T CB 0.776 69.662 68.868 0.031 0.000 0.976 4 T HN 0.262 nan 8.240 nan 0.000 0.539 5 P HA 0.315 nan 4.420 nan 0.000 0.274 5 P C -0.843 176.455 177.300 -0.002 0.000 1.237 5 P CA -0.640 62.424 63.100 -0.060 0.000 0.793 5 P CB 0.581 32.115 31.700 -0.276 0.000 0.977 6 K N 1.696 122.123 120.400 0.046 0.000 2.206 6 K HA 0.593 4.914 4.320 0.002 0.000 0.264 6 K C -0.279 176.346 176.600 0.042 0.000 0.967 6 K CA -0.581 55.734 56.287 0.047 0.000 0.844 6 K CB 1.210 33.749 32.500 0.066 0.000 1.099 6 K HN 0.401 nan 8.250 nan 0.000 0.441 7 I N 2.409 123.014 120.570 0.058 0.000 2.474 7 I HA 0.244 4.415 4.170 0.002 0.000 0.294 7 I C -0.540 175.672 176.117 0.158 0.000 1.005 7 I CA -0.806 60.547 61.300 0.088 0.000 1.113 7 I CB 1.861 39.892 38.000 0.052 0.000 1.289 7 I HN 0.394 nan 8.210 nan 0.000 0.436 8 Q N 5.170 125.126 119.800 0.259 0.000 2.290 8 Q HA 0.474 4.816 4.340 0.002 0.000 0.269 8 Q C -1.297 174.984 176.000 0.468 0.000 1.016 8 Q CA -0.579 55.431 55.803 0.346 0.000 0.754 8 Q CB 3.517 32.466 28.738 0.351 0.000 1.247 8 Q HN 0.509 nan 8.270 nan 0.000 0.451 9 V N 5.212 125.359 119.914 0.388 0.000 2.357 9 V HA 0.721 4.842 4.120 0.002 0.000 0.284 9 V C -1.685 174.671 176.094 0.436 0.000 1.018 9 V CA -0.198 62.267 62.300 0.275 0.000 0.841 9 V CB 0.436 32.365 31.823 0.176 0.000 0.991 9 V HN 0.732 nan 8.190 nan 0.000 0.437 10 Y N 2.720 123.102 120.300 0.137 0.000 2.689 10 Y HA 0.790 5.341 4.550 0.002 0.000 0.333 10 Y C -0.370 175.522 175.900 -0.013 0.000 1.208 10 Y CA -0.715 57.510 58.100 0.209 0.000 1.055 10 Y CB 0.994 39.570 38.460 0.193 0.000 1.304 10 Y HN 0.642 nan 8.280 nan 0.000 0.455 11 S N 1.288 117.126 115.700 0.230 0.000 2.585 11 S HA 0.363 4.835 4.470 0.002 0.000 0.277 11 S C 0.850 175.583 174.600 0.223 0.000 1.241 11 S CA -0.476 57.787 58.200 0.104 0.000 1.041 11 S CB 1.930 65.335 63.200 0.342 0.000 0.987 11 S HN 1.032 nan 8.310 nan 0.000 0.512 12 R N 1.340 121.925 120.500 0.143 0.000 2.080 12 R HA -0.081 4.261 4.340 0.002 0.000 0.236 12 R C 0.239 176.507 176.300 -0.054 0.000 1.137 12 R CA 1.295 57.422 56.100 0.045 0.000 0.943 12 R CB -0.262 30.044 30.300 0.010 0.000 0.846 12 R HN 0.809 nan 8.270 nan 0.000 0.431 13 H N -0.331 118.844 119.070 0.175 0.000 2.616 13 H HA 0.294 4.851 4.556 0.002 0.000 0.353 13 H C -2.270 173.154 175.328 0.161 0.000 1.170 13 H CA -2.564 53.567 56.048 0.138 0.000 1.212 13 H CB 1.367 31.191 29.762 0.104 0.000 1.653 13 H HN 0.076 nan 8.280 nan 0.000 0.537 14 P HA -0.041 nan 4.420 nan 0.000 0.255 14 P C -0.426 177.000 177.300 0.209 0.000 1.173 14 P CA 0.195 63.421 63.100 0.210 0.000 0.780 14 P CB -0.181 31.607 31.700 0.146 0.000 0.758 15 A N 4.612 127.595 122.820 0.272 0.000 2.531 15 A HA 0.254 4.575 4.320 0.002 0.000 0.236 15 A C 0.488 178.162 177.584 0.150 0.000 1.062 15 A CA 0.209 52.405 52.037 0.265 0.000 0.760 15 A CB -0.161 19.149 19.000 0.516 0.000 0.995 15 A HN 0.643 nan 8.150 nan 0.000 0.501 16 E N 2.207 122.459 120.200 0.086 0.000 2.307 16 E HA 0.245 4.597 4.350 0.002 0.000 0.280 16 E C -1.351 175.257 176.600 0.014 0.000 0.900 16 E CA -1.073 55.354 56.400 0.045 0.000 0.790 16 E CB 0.621 30.337 29.700 0.026 0.000 1.261 16 E HN 0.505 nan 8.360 nan 0.000 0.405 17 N N 1.728 120.444 118.700 0.026 0.000 2.293 17 N HA 0.136 4.878 4.740 0.002 0.000 0.253 17 N C 1.043 176.544 175.510 -0.014 0.000 1.248 17 N CA 1.953 55.012 53.050 0.015 0.000 0.845 17 N CB 0.747 39.252 38.487 0.031 0.000 1.073 17 N HN 0.987 nan 8.380 nan 0.000 0.464 18 G N 0.381 109.162 108.800 -0.032 0.000 2.160 18 G HA2 -0.246 3.715 3.960 0.002 0.000 0.244 18 G HA3 -0.246 3.715 3.960 0.002 0.000 0.244 18 G C -0.349 174.510 174.900 -0.068 0.000 1.022 18 G CA 0.120 45.194 45.100 -0.042 0.000 0.741 18 G HN 0.505 nan 8.290 nan 0.000 0.508 19 K N 0.248 120.583 120.400 -0.108 0.000 2.468 19 K HA 0.537 4.858 4.320 0.002 0.000 0.252 19 K C 0.032 176.507 176.600 -0.208 0.000 0.932 19 K CA -0.637 55.575 56.287 -0.125 0.000 0.794 19 K CB 1.823 34.266 32.500 -0.095 0.000 1.241 19 K HN 0.120 nan 8.250 nan 0.000 0.428 20 S N 1.996 117.581 115.700 -0.191 0.000 2.560 20 S HA 0.175 4.646 4.470 0.002 0.000 0.284 20 S C 0.331 174.769 174.600 -0.269 0.000 1.327 20 S CA 0.062 58.109 58.200 -0.256 0.000 1.055 20 S CB 0.222 63.306 63.200 -0.194 0.000 0.868 20 S HN 0.642 nan 8.310 nan 0.000 0.506 21 N N -0.028 118.441 118.700 -0.386 0.000 3.449 21 N HA 0.500 5.241 4.740 0.002 0.000 0.312 21 N C -2.175 173.174 175.510 -0.269 0.000 1.582 21 N CA -0.718 52.221 53.050 -0.186 0.000 0.850 21 N CB 0.497 38.903 38.487 -0.135 0.000 1.822 21 N HN 0.397 nan 8.380 nan 0.000 0.577 22 F N 0.708 120.785 119.950 0.211 0.000 2.529 22 F HA 0.519 5.047 4.527 0.002 0.000 0.320 22 F C -0.340 175.435 175.800 -0.041 0.000 1.118 22 F CA -0.769 57.310 58.000 0.132 0.000 0.915 22 F CB 1.657 40.649 39.000 -0.012 0.000 1.161 22 F HN 0.241 nan 8.300 nan 0.000 0.445 23 L N 5.069 126.145 121.223 -0.245 0.000 2.264 23 L HA 0.523 4.864 4.340 0.002 0.000 0.289 23 L C -0.831 175.807 176.870 -0.387 0.000 1.044 23 L CA -0.190 54.191 54.840 -0.765 0.000 0.807 23 L CB 0.127 41.346 42.059 -1.400 0.000 1.192 23 L HN 0.467 nan 8.230 nan 0.000 0.425 24 N N 3.524 121.924 118.700 -0.500 0.000 2.404 24 N HA 0.545 5.286 4.740 0.002 0.000 0.297 24 N C -1.426 173.843 175.510 -0.401 0.000 1.163 24 N CA -0.370 52.413 53.050 -0.445 0.000 0.864 24 N CB 1.900 39.865 38.487 -0.870 0.000 1.247 24 N HN 0.634 nan 8.380 nan 0.000 0.510 25 c N 2.311 120.852 118.600 -0.097 0.000 2.620 25 c HA 0.442 5.013 4.570 0.002 0.000 0.356 25 c C -1.548 172.719 174.090 0.295 0.000 1.082 25 c CA -0.746 55.626 56.329 0.071 0.000 1.293 25 c CB -0.982 41.550 42.510 0.038 0.000 1.836 25 c HN 0.706 nan 8.230 nan 0.000 0.453 26 Y N 6.646 127.088 120.300 0.237 0.000 2.328 26 Y HA 0.639 5.190 4.550 0.002 0.000 0.337 26 Y C -0.210 175.849 175.900 0.264 0.000 0.966 26 Y CA -0.583 57.697 58.100 0.299 0.000 1.136 26 Y CB 1.451 40.135 38.460 0.374 0.000 1.170 26 Y HN 0.710 nan 8.280 nan 0.000 0.470 27 V N 3.446 123.318 119.914 -0.070 0.000 2.513 27 V HA 0.957 5.079 4.120 0.002 0.000 0.299 27 V C -0.493 175.543 176.094 -0.097 0.000 1.035 27 V CA -0.193 62.075 62.300 -0.054 0.000 0.889 27 V CB 0.913 32.730 31.823 -0.010 0.000 0.988 27 V HN 0.883 nan 8.190 nan 0.000 0.440 28 S N 1.405 117.127 115.700 0.037 0.000 2.656 28 S HA 0.807 5.278 4.470 0.002 0.000 0.273 28 S C 0.650 175.377 174.600 0.210 0.000 1.168 28 S CA -0.061 58.193 58.200 0.089 0.000 0.817 28 S CB 1.022 64.121 63.200 -0.168 0.000 1.146 28 S HN 2.627 nan 8.310 nan 0.000 0.475 29 G N 0.479 109.355 108.800 0.126 0.000 2.258 29 G HA2 -0.202 3.759 3.960 0.002 0.000 0.274 29 G HA3 -0.202 3.759 3.960 0.002 0.000 0.274 29 G C -0.227 174.779 174.900 0.177 0.000 1.021 29 G CA 0.887 46.054 45.100 0.112 0.000 0.798 29 G HN 1.633 nan 8.290 nan 0.000 0.507 30 F N -1.610 118.422 119.950 0.136 0.000 2.483 30 F HA 0.900 5.429 4.527 0.002 0.000 0.329 30 F C -0.107 175.939 175.800 0.410 0.000 1.064 30 F CA -1.905 56.173 58.000 0.131 0.000 0.986 30 F CB 1.550 40.483 39.000 -0.111 0.000 1.218 30 F HN 0.229 nan 8.300 nan 0.000 0.484 31 H N 0.931 120.330 119.070 0.548 0.000 3.129 31 H HA 0.412 4.970 4.556 0.003 0.000 0.342 31 H C -3.069 172.552 175.328 0.488 0.000 1.092 31 H CA -1.529 54.831 56.048 0.519 0.000 1.310 31 H CB 2.432 32.345 29.762 0.252 0.000 1.932 31 H HN 0.408 nan 8.280 nan 0.000 0.507 32 P HA 0.008 nan 4.420 nan 0.000 0.280 32 P C 0.424 177.774 177.300 0.082 0.000 1.278 32 P CA 0.367 63.341 63.100 -0.209 0.000 0.787 32 P CB 0.683 32.278 31.700 -0.176 0.000 1.163 33 S N -1.828 113.678 115.700 -0.324 0.000 2.406 33 S HA -0.049 4.423 4.470 0.002 0.000 0.224 33 S C 0.516 175.082 174.600 -0.057 0.000 1.030 33 S CA 0.294 58.155 58.200 -0.564 0.000 0.958 33 S CB -1.098 61.328 63.200 -1.290 0.000 0.811 33 S HN 0.573 nan 8.310 nan 0.000 0.489 34 D N 1.845 122.184 120.400 -0.102 0.000 2.458 34 D HA 0.359 5.000 4.640 0.002 0.000 0.243 34 D C -0.219 176.058 176.300 -0.039 0.000 1.146 34 D CA -0.143 53.815 54.000 -0.070 0.000 0.877 34 D CB 0.714 41.457 40.800 -0.095 0.000 1.176 34 D HN 0.481 nan 8.370 nan 0.000 0.461 35 I N -0.325 120.209 120.570 -0.059 0.000 2.753 35 I HA 0.160 4.332 4.170 0.002 0.000 0.291 35 I C -1.390 174.643 176.117 -0.140 0.000 1.425 35 I CA -0.689 60.548 61.300 -0.104 0.000 1.039 35 I CB 1.936 39.748 38.000 -0.313 0.000 1.349 35 I HN 0.290 nan 8.210 nan 0.000 0.430 36 E N 5.812 125.920 120.200 -0.153 0.000 2.227 36 E HA 0.578 4.929 4.350 0.002 0.000 0.282 36 E C -1.391 175.037 176.600 -0.286 0.000 1.015 36 E CA -0.617 55.670 56.400 -0.187 0.000 0.823 36 E CB 2.348 31.966 29.700 -0.137 0.000 1.081 36 E HN 0.313 nan 8.360 nan 0.000 0.396 37 V N 3.945 123.597 119.914 -0.437 0.000 2.623 37 V HA 0.304 4.426 4.120 0.002 0.000 0.304 37 V C -0.949 174.835 176.094 -0.518 0.000 1.054 37 V CA -0.893 61.046 62.300 -0.602 0.000 0.882 37 V CB 2.091 33.210 31.823 -1.174 0.000 1.002 37 V HN 0.653 nan 8.190 nan 0.000 0.424 38 D N 4.129 124.338 120.400 -0.319 0.000 2.879 38 D HA 0.554 5.195 4.640 0.002 0.000 0.236 38 D C -0.759 175.454 176.300 -0.146 0.000 1.171 38 D CA -0.341 53.537 54.000 -0.203 0.000 0.868 38 D CB 2.901 43.623 40.800 -0.131 0.000 1.598 38 D HN 0.291 nan 8.370 nan 0.000 0.497 39 L N 1.494 122.655 121.223 -0.103 0.000 2.334 39 L HA 0.510 4.851 4.340 0.002 0.000 0.277 39 L C -0.195 176.662 176.870 -0.022 0.000 1.075 39 L CA -0.679 54.123 54.840 -0.064 0.000 0.804 39 L CB 0.858 42.875 42.059 -0.071 0.000 1.174 39 L HN 0.127 nan 8.230 nan 0.000 0.438 40 L N 3.381 124.609 121.223 0.009 0.000 2.365 40 L HA 0.528 4.869 4.340 0.002 0.000 0.273 40 L C -0.389 176.506 176.870 0.041 0.000 1.000 40 L CA -0.645 54.205 54.840 0.017 0.000 0.819 40 L CB 2.102 44.160 42.059 -0.002 0.000 1.284 40 L HN 0.513 nan 8.230 nan 0.000 0.418 41 K N 3.463 123.860 120.400 -0.004 0.000 2.389 41 K HA 0.284 4.605 4.320 0.002 0.000 0.261 41 K C -0.395 176.112 176.600 -0.155 0.000 1.014 41 K CA -0.409 55.788 56.287 -0.151 0.000 0.920 41 K CB 0.525 32.993 32.500 -0.054 0.000 1.149 41 K HN 0.661 nan 8.250 nan 0.000 0.444 42 N N 3.297 121.881 118.700 -0.192 0.000 2.735 42 N HA -0.217 4.524 4.740 0.002 0.000 0.248 42 N C 0.583 176.057 175.510 -0.060 0.000 1.083 42 N CA 1.487 54.468 53.050 -0.114 0.000 0.703 42 N CB -1.352 37.069 38.487 -0.111 0.000 1.005 42 N HN 1.091 nan 8.380 nan 0.000 0.550 43 G N -1.224 107.549 108.800 -0.045 0.000 2.299 43 G HA2 -0.318 3.644 3.960 0.002 0.000 0.237 43 G HA3 -0.318 3.644 3.960 0.002 0.000 0.237 43 G C -0.118 174.769 174.900 -0.023 0.000 1.027 43 G CA 0.491 45.575 45.100 -0.026 0.000 0.619 43 G HN 0.527 nan 8.290 nan 0.000 0.513 44 E N 0.647 120.832 120.200 -0.025 0.000 2.283 44 E HA 0.497 4.848 4.350 0.002 0.000 0.271 44 E C 0.421 177.014 176.600 -0.012 0.000 1.031 44 E CA -0.848 55.542 56.400 -0.017 0.000 0.868 44 E CB 1.167 30.859 29.700 -0.014 0.000 1.094 44 E HN 0.305 nan 8.360 nan 0.000 0.401 45 R N 2.356 122.848 120.500 -0.012 0.000 2.401 45 R HA 0.121 4.462 4.340 0.002 0.000 0.299 45 R C -0.251 176.050 176.300 0.001 0.000 1.064 45 R CA -0.178 55.914 56.100 -0.013 0.000 1.000 45 R CB 0.259 30.545 30.300 -0.022 0.000 0.973 45 R HN 0.479 nan 8.270 nan 0.000 0.438 46 I N 5.062 125.638 120.570 0.009 0.000 2.452 46 I HA -0.064 4.108 4.170 0.002 0.000 0.287 46 I C 1.293 177.420 176.117 0.016 0.000 1.079 46 I CA 0.148 61.464 61.300 0.027 0.000 1.387 46 I CB 1.000 39.025 38.000 0.041 0.000 1.404 46 I HN 0.738 nan 8.210 nan 0.000 0.522 47 E N 4.476 124.689 120.200 0.022 0.000 2.831 47 E HA -0.166 4.186 4.350 0.002 0.000 0.380 47 E C 0.598 177.213 176.600 0.024 0.000 0.805 47 E CA 0.521 56.932 56.400 0.019 0.000 2.277 47 E CB -0.032 29.680 29.700 0.021 0.000 1.035 47 E HN 0.300 nan 8.360 nan 0.000 0.559 48 K N 1.787 122.206 120.400 0.031 0.000 2.366 48 K HA -0.005 4.316 4.320 0.002 0.000 0.272 48 K C -1.331 175.295 176.600 0.044 0.000 1.151 48 K CA 0.357 56.667 56.287 0.038 0.000 1.173 48 K CB -0.371 32.155 32.500 0.044 0.000 0.853 48 K HN 0.063 nan 8.250 nan 0.000 0.473 49 V N 3.986 123.922 119.914 0.036 0.000 3.040 49 V HA 0.482 4.603 4.120 0.002 0.000 0.312 49 V C -0.501 175.582 176.094 -0.019 0.000 1.115 49 V CA -0.913 61.401 62.300 0.023 0.000 0.998 49 V CB 2.281 34.130 31.823 0.042 0.000 1.042 49 V HN 0.830 nan 8.190 nan 0.000 0.433 50 E N 2.043 122.125 120.200 -0.196 0.000 2.343 50 E HA 0.587 4.938 4.350 0.002 0.000 0.270 50 E C -1.645 174.592 176.600 -0.605 0.000 0.895 50 E CA -0.776 55.415 56.400 -0.348 0.000 0.767 50 E CB 2.611 32.071 29.700 -0.399 0.000 1.248 50 E HN 0.911 nan 8.360 nan 0.000 0.440 51 H N -1.228 117.480 119.070 -0.603 0.000 2.894 51 H HA 0.481 5.038 4.556 0.002 0.000 0.368 51 H C -0.634 174.482 175.328 -0.353 0.000 1.181 51 H CA -0.990 54.638 56.048 -0.700 0.000 1.146 51 H CB 1.224 30.254 29.762 -1.220 0.000 1.839 51 H HN 0.514 nan 8.280 nan 0.000 0.557 52 S N 0.804 116.373 115.700 -0.218 0.000 2.645 52 S HA 0.112 4.583 4.470 0.002 0.000 0.266 52 S C -0.229 174.258 174.600 -0.188 0.000 1.258 52 S CA -0.778 57.362 58.200 -0.101 0.000 0.990 52 S CB 0.518 63.779 63.200 0.102 0.000 0.967 52 S HN 0.595 nan 8.310 nan 0.000 0.556 53 D N 1.171 121.504 120.400 -0.111 0.000 2.390 53 D HA 0.173 4.815 4.640 0.002 0.000 0.249 53 D C 0.141 176.429 176.300 -0.019 0.000 1.144 53 D CA -0.238 53.709 54.000 -0.089 0.000 0.880 53 D CB 0.490 41.255 40.800 -0.058 0.000 1.182 53 D HN 0.502 nan 8.370 nan 0.000 0.451 54 L N 2.417 123.648 121.223 0.014 0.000 2.615 54 L HA 0.008 4.349 4.340 0.002 0.000 0.284 54 L C 0.290 177.160 176.870 0.001 0.000 1.237 54 L CA 1.089 55.956 54.840 0.045 0.000 0.905 54 L CB 0.189 42.291 42.059 0.071 0.000 1.149 54 L HN 0.319 nan 8.230 nan 0.000 0.499 55 S N 3.704 119.317 115.700 -0.145 0.000 2.794 55 S HA 0.902 5.374 4.470 0.002 0.000 0.299 55 S C -1.195 173.156 174.600 -0.414 0.000 1.179 55 S CA -0.299 57.687 58.200 -0.357 0.000 0.838 55 S CB 0.935 63.823 63.200 -0.520 0.000 1.206 55 S HN 0.625 nan 8.310 nan 0.000 0.523 56 F N -0.767 118.908 119.950 -0.458 0.000 2.693 56 F HA 0.795 5.323 4.527 0.002 0.000 0.309 56 F C -0.364 175.420 175.800 -0.028 0.000 1.129 56 F CA -0.938 56.872 58.000 -0.317 0.000 0.948 56 F CB 0.785 39.584 39.000 -0.335 0.000 1.315 56 F HN 0.406 nan 8.300 nan 0.000 0.447 57 S N 0.693 116.572 115.700 0.299 0.000 2.661 57 S HA 0.299 4.771 4.470 0.002 0.000 0.265 57 S C 0.914 175.517 174.600 0.005 0.000 1.225 57 S CA -0.837 57.468 58.200 0.175 0.000 0.986 57 S CB 1.088 64.379 63.200 0.151 0.000 1.008 57 S HN 0.715 nan 8.310 nan 0.000 0.565 58 K N 1.004 121.347 120.400 -0.097 0.000 2.097 58 K HA -0.138 4.183 4.320 0.002 0.000 0.206 58 K C 0.910 177.259 176.600 -0.419 0.000 1.049 58 K CA 1.565 57.699 56.287 -0.254 0.000 0.933 58 K CB -0.338 32.059 32.500 -0.171 0.000 0.717 58 K HN 0.655 nan 8.250 nan 0.000 0.442 59 D N -1.137 119.124 120.400 -0.232 0.000 2.323 59 D HA -0.130 4.512 4.640 0.002 0.000 0.239 59 D C -0.169 176.073 176.300 -0.096 0.000 1.129 59 D CA -0.059 53.836 54.000 -0.175 0.000 0.865 59 D CB -0.576 40.197 40.800 -0.044 0.000 0.913 59 D HN 0.410 nan 8.370 nan 0.000 0.517 60 W N -0.168 121.082 121.300 -0.083 0.000 1.839 60 W HA -0.309 4.350 4.660 -0.000 0.000 0.248 60 W C 0.494 176.727 176.519 -0.477 0.000 0.999 60 W CA 0.615 57.769 57.345 -0.319 0.000 0.444 60 W CB -2.279 26.963 29.460 -0.363 0.000 2.008 60 W HN 0.216 nan 8.180 nan 0.000 1.324 61 S N 0.885 116.521 115.700 -0.106 0.000 2.576 61 S HA 0.558 5.029 4.470 0.002 0.000 0.276 61 S C -0.223 174.197 174.600 -0.301 0.000 1.339 61 S CA -0.612 57.478 58.200 -0.184 0.000 1.039 61 S CB 0.698 63.883 63.200 -0.024 0.000 0.902 61 S HN 0.072 nan 8.310 nan 0.000 0.516 62 F N 1.654 121.408 119.950 -0.327 0.000 2.371 62 F HA 0.560 5.088 4.527 0.003 0.000 0.329 62 F C 0.283 175.712 175.800 -0.619 0.000 1.107 62 F CA -0.686 56.976 58.000 -0.565 0.000 1.137 62 F CB 0.662 39.108 39.000 -0.923 0.000 1.214 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N 0.352 120.636 120.300 -0.026 0.000 2.581 63 Y HA 0.865 5.416 4.550 0.001 0.000 0.345 63 Y C -1.933 174.120 175.900 0.255 0.000 1.036 63 Y CA -2.082 56.068 58.100 0.083 0.000 1.042 63 Y CB 1.409 39.920 38.460 0.086 0.000 1.289 63 Y HN 0.556 nan 8.280 nan 0.000 0.471 64 L N 2.595 124.141 121.223 0.538 0.000 2.666 64 L HA 0.510 4.852 4.340 0.002 0.000 0.259 64 L C -2.239 174.908 176.870 0.460 0.000 0.919 64 L CA -0.488 54.623 54.840 0.451 0.000 0.927 64 L CB 2.268 44.591 42.059 0.441 0.000 1.423 64 L HN 0.861 nan 8.230 nan 0.000 0.426 65 L N 4.506 125.967 121.223 0.397 0.000 2.287 65 L HA 0.622 4.964 4.340 0.002 0.000 0.287 65 L C -1.577 175.399 176.870 0.177 0.000 1.022 65 L CA 0.064 55.155 54.840 0.418 0.000 0.814 65 L CB 1.090 43.398 42.059 0.414 0.000 1.217 65 L HN 0.500 nan 8.230 nan 0.000 0.420 66 Y N 5.569 125.966 120.300 0.162 0.000 2.341 66 Y HA 0.612 5.163 4.550 0.002 0.000 0.337 66 Y C -0.578 175.334 175.900 0.021 0.000 1.014 66 Y CA -0.153 57.951 58.100 0.006 0.000 1.111 66 Y CB 1.428 39.872 38.460 -0.027 0.000 1.194 66 Y HN 0.611 nan 8.280 nan 0.000 0.462 67 Y N -0.692 119.692 120.300 0.140 0.000 2.625 67 Y HA 0.839 5.390 4.550 0.002 0.000 0.338 67 Y C -0.930 175.026 175.900 0.093 0.000 1.123 67 Y CA -1.454 56.683 58.100 0.061 0.000 1.046 67 Y CB 1.855 40.339 38.460 0.039 0.000 1.299 67 Y HN 0.511 nan 8.280 nan 0.000 0.464 68 T N 0.651 115.414 114.554 0.348 0.000 2.942 68 T HA 0.320 4.671 4.350 0.002 0.000 0.327 68 T C -1.679 173.121 174.700 0.166 0.000 1.360 68 T CA -0.756 61.491 62.100 0.244 0.000 1.055 68 T CB 1.269 70.169 68.868 0.053 0.000 1.261 68 T HN 0.985 nan 8.240 nan 0.000 0.485 69 E N 3.130 123.353 120.200 0.038 0.000 2.349 69 E HA 0.630 4.981 4.350 0.002 0.000 0.265 69 E C -0.696 175.872 176.600 -0.053 0.000 1.064 69 E CA -0.591 55.597 56.400 -0.352 0.000 0.886 69 E CB 0.864 30.303 29.700 -0.434 0.000 1.036 69 E HN 0.510 nan 8.360 nan 0.000 0.413 70 F N -1.423 118.276 119.950 -0.419 0.000 2.858 70 F HA 0.483 5.012 4.527 0.002 0.000 0.319 70 F C -1.739 173.907 175.800 -0.257 0.000 1.166 70 F CA -1.190 56.622 58.000 -0.313 0.000 0.899 70 F CB 1.324 40.031 39.000 -0.489 0.000 1.332 70 F HN 0.258 nan 8.300 nan 0.000 0.461 71 T N 3.055 117.339 114.554 -0.450 0.000 2.892 71 T HA 0.520 4.871 4.350 0.002 0.000 0.311 71 T C -2.930 171.549 174.700 -0.368 0.000 1.033 71 T CA -1.190 60.627 62.100 -0.472 0.000 0.991 71 T CB 1.325 70.088 68.868 -0.174 0.000 0.981 71 T HN 0.365 nan 8.240 nan 0.000 0.457 72 P HA 0.260 nan 4.420 nan 0.000 0.268 72 P C -0.192 177.175 177.300 0.113 0.000 1.204 72 P CA -0.167 62.934 63.100 0.001 0.000 0.768 72 P CB 0.425 32.186 31.700 0.102 0.000 0.842 73 T N -1.856 112.842 114.554 0.240 0.000 2.916 73 T HA 0.273 4.624 4.350 0.002 0.000 0.292 73 T C 1.050 175.833 174.700 0.137 0.000 1.055 73 T CA -0.712 61.475 62.100 0.146 0.000 1.009 73 T CB 1.474 70.418 68.868 0.126 0.000 1.118 73 T HN 0.370 nan 8.240 nan 0.000 0.497 74 E N 1.693 121.940 120.200 0.080 0.000 2.401 74 E HA -0.200 4.151 4.350 0.002 0.000 0.199 74 E C 1.144 177.775 176.600 0.051 0.000 1.023 74 E CA 1.248 57.681 56.400 0.055 0.000 0.859 74 E CB -0.250 29.469 29.700 0.032 0.000 0.780 74 E HN 0.947 nan 8.360 nan 0.000 0.523 75 K N 0.083 120.520 120.400 0.061 0.000 2.312 75 K HA 0.108 4.430 4.320 0.002 0.000 0.206 75 K C 0.219 176.842 176.600 0.038 0.000 1.121 75 K CA -0.200 56.111 56.287 0.040 0.000 0.923 75 K CB -0.140 32.376 32.500 0.026 0.000 1.162 75 K HN -0.202 nan 8.250 nan 0.000 0.478 76 D N 2.821 123.251 120.400 0.050 0.000 2.525 76 D HA 0.024 4.665 4.640 0.002 0.000 0.235 76 D C -0.628 175.659 176.300 -0.021 0.000 1.137 76 D CA 0.720 54.695 54.000 -0.041 0.000 0.868 76 D CB 0.674 41.428 40.800 -0.076 0.000 1.180 76 D HN 0.212 nan 8.370 nan 0.000 0.465 77 E N 1.147 121.265 120.200 -0.137 0.000 2.158 77 E HA 0.298 4.649 4.350 0.002 0.000 0.271 77 E C -0.803 175.728 176.600 -0.115 0.000 0.911 77 E CA -0.676 55.722 56.400 -0.003 0.000 0.767 77 E CB 1.214 30.923 29.700 0.015 0.000 1.120 77 E HN 0.341 nan 8.360 nan 0.000 0.405 78 Y N 0.825 121.308 120.300 0.306 0.000 2.409 78 Y HA 0.663 5.214 4.550 0.002 0.000 0.339 78 Y C 0.249 176.254 175.900 0.175 0.000 1.033 78 Y CA -0.612 57.599 58.100 0.185 0.000 1.094 78 Y CB 2.074 40.574 38.460 0.068 0.000 1.210 78 Y HN 0.577 nan 8.280 nan 0.000 0.456 79 A N 0.857 123.799 122.820 0.203 0.000 2.583 79 A HA 0.729 5.050 4.320 0.002 0.000 0.289 79 A C -1.737 175.878 177.584 0.052 0.000 1.151 79 A CA -0.733 51.385 52.037 0.135 0.000 0.695 79 A CB 1.149 20.206 19.000 0.095 0.000 1.290 79 A HN 0.812 nan 8.150 nan 0.000 0.419 80 c N 0.140 118.760 118.600 0.033 0.000 2.456 80 c HA 0.872 5.444 4.570 0.002 0.000 0.325 80 c C -0.074 173.994 174.090 -0.037 0.000 1.217 80 c CA -0.452 55.864 56.329 -0.021 0.000 1.687 80 c CB 0.809 43.310 42.510 -0.014 0.000 2.270 80 c HN 0.882 nan 8.230 nan 0.000 0.499 81 R N 4.266 124.717 120.500 -0.082 0.000 2.451 81 R HA 0.745 5.086 4.340 0.002 0.000 0.307 81 R C -1.825 174.396 176.300 -0.132 0.000 0.965 81 R CA -0.303 55.747 56.100 -0.084 0.000 0.865 81 R CB 1.385 31.641 30.300 -0.073 0.000 1.174 81 R HN 0.648 nan 8.270 nan 0.000 0.455 82 V N 4.075 123.920 119.914 -0.115 0.000 2.628 82 V HA 0.488 4.609 4.120 0.002 0.000 0.306 82 V C -0.462 175.568 176.094 -0.106 0.000 1.045 82 V CA -0.887 61.324 62.300 -0.148 0.000 0.905 82 V CB 1.944 33.676 31.823 -0.152 0.000 0.997 82 V HN 0.855 nan 8.190 nan 0.000 0.436 83 N N 1.639 120.273 118.700 -0.109 0.000 2.260 83 N HA 0.516 5.257 4.740 0.002 0.000 0.293 83 N C -1.581 173.929 175.510 -0.000 0.000 1.058 83 N CA -0.526 52.493 53.050 -0.052 0.000 0.824 83 N CB 1.774 40.224 38.487 -0.060 0.000 1.551 83 N HN 0.938 nan 8.380 nan 0.000 0.475 84 H N 1.272 120.279 119.070 -0.104 0.000 2.960 84 H HA 0.165 4.722 4.556 0.002 0.000 0.323 84 H C 0.564 175.863 175.328 -0.048 0.000 1.326 84 H CA -0.483 55.509 56.048 -0.095 0.000 1.124 84 H CB 1.734 31.432 29.762 -0.107 0.000 1.853 84 H HN 0.320 nan 8.280 nan 0.000 0.536 85 V N -0.402 119.338 119.914 -0.291 0.000 2.871 85 V HA -0.077 4.044 4.120 0.002 0.000 0.256 85 V C 1.823 177.914 176.094 -0.004 0.000 1.082 85 V CA 1.899 64.110 62.300 -0.149 0.000 1.105 85 V CB -1.226 30.474 31.823 -0.207 0.000 0.713 85 V HN 0.776 nan 8.190 nan 0.000 0.473 86 T N -1.353 113.291 114.554 0.149 0.000 3.118 86 T HA 0.283 4.634 4.350 0.002 0.000 0.260 86 T C 0.583 175.351 174.700 0.114 0.000 1.139 86 T CA 0.292 62.498 62.100 0.178 0.000 1.085 86 T CB -0.545 68.499 68.868 0.293 0.000 0.934 86 T HN 0.460 nan 8.240 nan 0.000 0.518 87 L N 0.566 121.846 121.223 0.095 0.000 2.352 87 L HA 0.468 4.810 4.340 0.002 0.000 0.269 87 L C 1.081 177.967 176.870 0.027 0.000 1.034 87 L CA -0.830 54.041 54.840 0.052 0.000 0.806 87 L CB 1.840 43.925 42.059 0.042 0.000 1.244 87 L HN -0.003 nan 8.230 nan 0.000 0.447 88 S N -0.548 115.163 115.700 0.017 0.000 2.475 88 S HA 0.058 4.529 4.470 0.002 0.000 0.224 88 S C 0.164 174.765 174.600 0.001 0.000 1.042 88 S CA 0.136 58.341 58.200 0.008 0.000 0.935 88 S CB 0.309 63.514 63.200 0.009 0.000 0.801 88 S HN 0.555 nan 8.310 nan 0.000 0.509 89 Q N 0.856 120.657 119.800 0.001 0.000 2.397 89 Q HA 0.465 4.806 4.340 0.002 0.000 0.275 89 Q C -3.130 172.864 176.000 -0.009 0.000 1.090 89 Q CA -2.281 53.519 55.803 -0.005 0.000 0.809 89 Q CB 1.552 30.289 28.738 -0.003 0.000 1.362 89 Q HN -0.074 nan 8.270 nan 0.000 0.431 90 P HA 0.103 nan 4.420 nan 0.000 0.268 90 P C -1.350 175.936 177.300 -0.023 0.000 1.204 90 P CA -0.095 62.989 63.100 -0.027 0.000 0.768 90 P CB 0.494 32.172 31.700 -0.037 0.000 0.842 91 K N 3.325 123.709 120.400 -0.027 0.000 2.172 91 K HA 0.446 4.767 4.320 0.002 0.000 0.276 91 K C -0.665 175.922 176.600 -0.021 0.000 1.013 91 K CA -0.425 55.852 56.287 -0.018 0.000 0.913 91 K CB 0.346 32.835 32.500 -0.017 0.000 1.055 91 K HN 0.404 nan 8.250 nan 0.000 0.461 92 I N 4.598 125.164 120.570 -0.006 0.000 2.418 92 I HA 0.238 4.409 4.170 0.002 0.000 0.287 92 I C -0.969 175.161 176.117 0.022 0.000 1.008 92 I CA -1.193 60.108 61.300 0.002 0.000 1.104 92 I CB 1.981 39.983 38.000 0.003 0.000 1.264 92 I HN 0.273 nan 8.210 nan 0.000 0.438 93 V N 6.711 126.646 119.914 0.035 0.000 2.378 93 V HA 0.294 4.415 4.120 0.002 0.000 0.288 93 V C 0.228 176.380 176.094 0.097 0.000 1.016 93 V CA -0.929 61.410 62.300 0.064 0.000 0.840 93 V CB 1.469 33.337 31.823 0.075 0.000 0.994 93 V HN 0.655 nan 8.190 nan 0.000 0.431 94 K N 2.996 123.458 120.400 0.103 0.000 2.319 94 K HA 0.118 4.440 4.320 0.002 0.000 0.265 94 K C -0.504 176.234 176.600 0.229 0.000 1.000 94 K CA -0.310 56.063 56.287 0.143 0.000 0.943 94 K CB 0.992 33.549 32.500 0.095 0.000 0.950 94 K HN 0.686 nan 8.250 nan 0.000 0.485 95 W N 3.976 125.325 121.300 0.081 0.000 2.387 95 W HA 0.105 4.766 4.660 0.002 0.000 0.310 95 W C -0.798 175.788 176.519 0.111 0.000 1.181 95 W CA -0.527 56.879 57.345 0.101 0.000 1.333 95 W CB 0.378 29.906 29.460 0.113 0.000 1.286 95 W HN 0.396 nan 8.180 nan 0.000 0.455 96 D N 5.743 126.035 120.400 -0.180 0.000 2.453 96 D HA 0.151 4.793 4.640 0.002 0.000 0.238 96 D C 1.331 177.381 176.300 -0.417 0.000 1.088 96 D CA -0.549 53.257 54.000 -0.323 0.000 0.854 96 D CB 1.017 41.761 40.800 -0.094 0.000 1.076 96 D HN 0.661 nan 8.370 nan 0.000 0.533 97 R N 2.142 122.226 120.500 -0.692 0.000 2.328 97 R HA -0.024 4.317 4.340 0.002 0.000 0.207 97 R C -0.052 176.197 176.300 -0.085 0.000 1.056 97 R CA 0.831 56.729 56.100 -0.338 0.000 1.016 97 R CB 0.165 30.243 30.300 -0.371 0.000 0.872 97 R HN 0.201 nan 8.270 nan 0.000 0.471 98 D N 0.689 121.032 120.400 -0.095 0.000 2.527 98 D HA 0.104 4.745 4.640 0.002 0.000 0.249 98 D C 1.083 177.382 176.300 -0.001 0.000 1.029 98 D CA 0.783 54.763 54.000 -0.034 0.000 0.951 98 D CB 0.000 40.773 40.800 -0.046 0.000 1.093 98 D HN 0.127 nan 8.370 nan 0.000 0.464 99 M N 0.000 119.599 119.600 -0.002 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.311 55.300 0.018 0.000 0.988 99 M CB 0.000 32.608 32.600 0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411