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 3i6k_1_F 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 0.000 176.294 176.300 -0.010 0.000 1.140 0 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 I N 1.926 122.493 120.570 -0.006 0.000 2.775 1 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 1 I C -1.366 174.783 176.117 0.054 0.000 1.287 1 I CA -0.304 61.010 61.300 0.023 0.000 1.029 1 I CB 2.262 40.274 38.000 0.020 0.000 1.282 1 I HN 0.671 nan 8.210 nan 0.000 0.426 2 Q N 5.745 125.602 119.800 0.094 0.000 2.256 2 Q HA 0.454 4.794 4.340 -0.000 0.000 0.254 2 Q C -1.041 175.079 176.000 0.200 0.000 0.916 2 Q CA -0.770 55.136 55.803 0.173 0.000 0.932 2 Q CB 1.779 30.619 28.738 0.170 0.000 1.207 2 Q HN 0.388 nan 8.270 nan 0.000 0.426 3 R N 0.916 121.575 120.500 0.265 0.000 2.349 3 R HA 0.271 4.611 4.340 -0.000 0.000 0.299 3 R C -0.062 176.386 176.300 0.246 0.000 1.027 3 R CA -0.140 56.095 56.100 0.226 0.000 0.958 3 R CB 1.360 31.785 30.300 0.207 0.000 1.047 3 R HN 0.435 nan 8.270 nan 0.000 0.468 4 T N 3.865 118.517 114.554 0.163 0.000 2.913 4 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 4 T C -2.250 172.483 174.700 0.056 0.000 1.008 4 T CA -2.070 60.087 62.100 0.095 0.000 1.067 4 T CB 0.705 69.630 68.868 0.095 0.000 0.996 4 T HN 0.333 nan 8.240 nan 0.000 0.513 5 P HA 0.307 nan 4.420 nan 0.000 0.286 5 P C -0.894 176.430 177.300 0.039 0.000 1.269 5 P CA -0.548 62.566 63.100 0.023 0.000 0.787 5 P CB 0.573 32.118 31.700 -0.258 0.000 0.920 6 K N 3.002 123.457 120.400 0.091 0.000 2.258 6 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 6 K C 0.174 176.817 176.600 0.072 0.000 1.007 6 K CA -0.269 56.066 56.287 0.080 0.000 0.941 6 K CB 0.450 33.009 32.500 0.098 0.000 0.966 6 K HN 0.441 nan 8.250 nan 0.000 0.480 7 I N 1.628 122.252 120.570 0.089 0.000 2.619 7 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 7 I C -0.819 175.404 176.117 0.177 0.000 1.100 7 I CA -0.778 60.588 61.300 0.110 0.000 1.043 7 I CB 2.090 40.129 38.000 0.065 0.000 1.239 7 I HN 0.439 nan 8.210 nan 0.000 0.420 8 Q N 5.134 125.097 119.800 0.273 0.000 2.274 8 Q HA 0.543 4.883 4.340 -0.000 0.000 0.268 8 Q C -1.482 174.796 176.000 0.464 0.000 1.015 8 Q CA -0.750 55.262 55.803 0.349 0.000 0.775 8 Q CB 3.570 32.523 28.738 0.358 0.000 1.256 8 Q HN 0.413 nan 8.270 nan 0.000 0.442 9 V N 3.704 123.864 119.914 0.411 0.000 2.417 9 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 9 V C -0.894 175.535 176.094 0.557 0.000 1.024 9 V CA -0.621 61.890 62.300 0.352 0.000 0.861 9 V CB 0.088 32.077 31.823 0.276 0.000 0.985 9 V HN 0.729 nan 8.190 nan 0.000 0.436 10 Y N 1.609 122.009 120.300 0.167 0.000 2.689 10 Y HA 0.792 5.342 4.550 -0.000 0.000 0.333 10 Y C -0.291 175.602 175.900 -0.011 0.000 1.208 10 Y CA -1.419 56.821 58.100 0.233 0.000 1.055 10 Y CB 0.990 39.568 38.460 0.197 0.000 1.304 10 Y HN 0.535 nan 8.280 nan 0.000 0.455 11 S N 0.748 116.584 115.700 0.227 0.000 2.565 11 S HA 0.440 4.909 4.470 -0.000 0.000 0.290 11 S C 0.764 175.453 174.600 0.149 0.000 1.150 11 S CA -0.636 57.608 58.200 0.073 0.000 1.058 11 S CB 2.208 65.549 63.200 0.235 0.000 1.032 11 S HN 1.009 nan 8.310 nan 0.000 0.510 12 R N 0.795 121.320 120.500 0.042 0.000 2.081 12 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 12 R C 0.084 176.231 176.300 -0.255 0.000 1.131 12 R CA 1.255 57.273 56.100 -0.136 0.000 0.960 12 R CB -0.140 29.999 30.300 -0.269 0.000 0.856 12 R HN 0.781 nan 8.270 nan 0.000 0.436 13 H N -0.560 118.606 119.070 0.160 0.000 2.670 13 H HA 0.347 4.902 4.556 -0.000 0.000 0.361 13 H C -2.337 173.083 175.328 0.153 0.000 1.169 13 H CA -2.718 53.407 56.048 0.128 0.000 1.198 13 H CB 1.274 31.096 29.762 0.100 0.000 1.700 13 H HN 0.025 nan 8.280 nan 0.000 0.542 14 P HA 0.001 nan 4.420 nan 0.000 0.264 14 P C -0.576 176.848 177.300 0.207 0.000 1.183 14 P CA 0.055 63.277 63.100 0.203 0.000 0.763 14 P CB 0.284 32.068 31.700 0.141 0.000 0.807 15 A N 3.570 126.538 122.820 0.247 0.000 2.492 15 A HA 0.162 4.482 4.320 -0.000 0.000 0.254 15 A C 0.222 177.891 177.584 0.142 0.000 1.091 15 A CA 0.182 52.374 52.037 0.258 0.000 0.768 15 A CB -0.231 19.031 19.000 0.437 0.000 1.028 15 A HN 0.542 nan 8.150 nan 0.000 0.498 16 E N 2.505 122.753 120.200 0.081 0.000 2.279 16 E HA 0.120 4.470 4.350 -0.000 0.000 0.252 16 E C -1.071 175.533 176.600 0.008 0.000 0.894 16 E CA -0.876 55.547 56.400 0.038 0.000 0.785 16 E CB 0.987 30.697 29.700 0.015 0.000 1.237 16 E HN 0.727 nan 8.360 nan 0.000 0.418 17 N N 1.596 120.313 118.700 0.028 0.000 2.374 17 N HA -0.020 4.720 4.740 -0.000 0.000 0.269 17 N C 0.977 176.482 175.510 -0.009 0.000 1.310 17 N CA 1.449 54.510 53.050 0.018 0.000 0.877 17 N CB 0.966 39.477 38.487 0.039 0.000 1.096 17 N HN 0.945 nan 8.380 nan 0.000 0.484 18 G N 1.578 110.357 108.800 -0.036 0.000 2.313 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 18 G C 0.292 175.152 174.900 -0.067 0.000 1.023 18 G CA 0.016 45.092 45.100 -0.041 0.000 0.626 18 G HN 0.613 nan 8.290 nan 0.000 0.503 19 K N 1.555 121.910 120.400 -0.075 0.000 2.144 19 K HA 0.583 4.903 4.320 -0.000 0.000 0.270 19 K C 0.525 177.030 176.600 -0.158 0.000 1.005 19 K CA 0.321 56.553 56.287 -0.091 0.000 0.932 19 K CB 0.834 33.296 32.500 -0.064 0.000 1.021 19 K HN 0.497 nan 8.250 nan 0.000 0.462 20 S N 2.292 117.900 115.700 -0.154 0.000 2.509 20 S HA 0.485 4.955 4.470 -0.000 0.000 0.297 20 S C -0.689 173.818 174.600 -0.155 0.000 1.118 20 S CA -0.600 57.466 58.200 -0.223 0.000 1.074 20 S CB 0.626 63.715 63.200 -0.184 0.000 1.038 20 S HN 0.948 nan 8.310 nan 0.000 0.498 21 N N 0.507 119.089 118.700 -0.197 0.000 3.449 21 N HA 0.510 5.250 4.740 -0.000 0.000 0.312 21 N C -1.704 173.862 175.510 0.094 0.000 1.557 21 N CA -1.188 51.912 53.050 0.083 0.000 0.864 21 N CB 0.303 39.004 38.487 0.356 0.000 1.799 21 N HN 0.427 nan 8.380 nan 0.000 0.554 22 F N 0.297 120.373 119.950 0.210 0.000 2.385 22 F HA 0.461 4.988 4.527 0.000 0.000 0.336 22 F C -0.038 175.740 175.800 -0.037 0.000 1.100 22 F CA -0.720 57.368 58.000 0.146 0.000 1.116 22 F CB 1.159 40.169 39.000 0.016 0.000 1.166 22 F HN 0.356 nan 8.300 nan 0.000 0.511 23 L N 4.771 125.817 121.223 -0.294 0.000 2.265 23 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 23 L C -0.800 175.830 176.870 -0.401 0.000 1.058 23 L CA -0.183 54.177 54.840 -0.801 0.000 0.809 23 L CB -0.006 41.139 42.059 -1.523 0.000 1.179 23 L HN 0.448 nan 8.230 nan 0.000 0.429 24 N N 3.714 122.117 118.700 -0.494 0.000 2.361 24 N HA 0.434 5.174 4.740 -0.000 0.000 0.302 24 N C -1.393 173.888 175.510 -0.381 0.000 1.074 24 N CA -0.318 52.453 53.050 -0.464 0.000 0.850 24 N CB 1.824 39.743 38.487 -0.948 0.000 1.228 24 N HN 0.614 nan 8.380 nan 0.000 0.491 25 c N 3.283 121.839 118.600 -0.072 0.000 2.346 25 c HA 0.442 5.012 4.570 -0.000 0.000 0.326 25 c C -1.171 173.095 174.090 0.293 0.000 1.224 25 c CA -0.748 55.633 56.329 0.086 0.000 1.408 25 c CB -0.999 41.541 42.510 0.051 0.000 2.089 25 c HN 0.706 nan 8.230 nan 0.000 0.456 26 Y N 7.032 127.478 120.300 0.243 0.000 2.478 26 Y HA 0.547 5.096 4.550 -0.000 0.000 0.329 26 Y C -0.014 176.055 175.900 0.282 0.000 0.967 26 Y CA -0.665 57.624 58.100 0.315 0.000 1.255 26 Y CB 0.977 39.679 38.460 0.403 0.000 1.103 26 Y HN 0.666 nan 8.280 nan 0.000 0.497 27 V N 3.510 123.412 119.914 -0.021 0.000 2.465 27 V HA 0.901 5.021 4.120 -0.000 0.000 0.279 27 V C -0.265 175.835 176.094 0.010 0.000 1.045 27 V CA -0.073 62.211 62.300 -0.028 0.000 0.938 27 V CB 0.650 32.433 31.823 -0.067 0.000 0.986 27 V HN 0.798 nan 8.190 nan 0.000 0.467 28 S N 1.738 117.505 115.700 0.113 0.000 2.625 28 S HA 0.800 5.269 4.470 -0.000 0.000 0.271 28 S C 0.544 175.281 174.600 0.228 0.000 1.161 28 S CA -0.071 58.209 58.200 0.132 0.000 0.820 28 S CB 1.129 64.236 63.200 -0.156 0.000 1.137 28 S HN 2.591 nan 8.310 nan 0.000 0.470 29 G N 0.512 109.373 108.800 0.101 0.000 2.249 29 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 29 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 29 G C -0.273 174.715 174.900 0.146 0.000 1.036 29 G CA 0.754 45.909 45.100 0.092 0.000 0.824 29 G HN 1.693 nan 8.290 nan 0.000 0.504 30 F N -1.237 118.780 119.950 0.112 0.000 2.507 30 F HA 0.909 5.437 4.527 0.000 0.000 0.327 30 F C -0.073 175.912 175.800 0.308 0.000 1.068 30 F CA -1.971 56.071 58.000 0.070 0.000 0.965 30 F CB 1.674 40.545 39.000 -0.215 0.000 1.192 30 F HN 0.185 nan 8.300 nan 0.000 0.476 31 H N 1.749 121.071 119.070 0.420 0.000 3.087 31 H HA 0.355 4.911 4.556 -0.000 0.000 0.348 31 H C -3.046 172.563 175.328 0.469 0.000 1.092 31 H CA -1.549 54.771 56.048 0.452 0.000 1.285 31 H CB 3.174 33.085 29.762 0.249 0.000 1.875 31 H HN 0.499 nan 8.280 nan 0.000 0.512 32 P HA 0.058 nan 4.420 nan 0.000 0.297 32 P C 0.697 178.096 177.300 0.165 0.000 1.303 32 P CA -0.122 63.041 63.100 0.106 0.000 0.753 32 P CB 0.803 32.561 31.700 0.096 0.000 1.281 33 S N -2.712 112.800 115.700 -0.314 0.000 2.489 33 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 33 S C 0.425 175.024 174.600 -0.002 0.000 0.995 33 S CA 0.265 58.169 58.200 -0.493 0.000 0.934 33 S CB -1.062 61.329 63.200 -1.349 0.000 0.771 33 S HN 0.279 nan 8.310 nan 0.000 0.522 34 D N 1.509 121.906 120.400 -0.005 0.000 2.450 34 D HA 0.508 5.148 4.640 -0.000 0.000 0.247 34 D C -0.533 175.799 176.300 0.053 0.000 1.162 34 D CA 0.651 54.648 54.000 -0.005 0.000 0.879 34 D CB 0.516 41.287 40.800 -0.047 0.000 1.163 34 D HN 0.445 nan 8.370 nan 0.000 0.472 35 I N 1.035 121.588 120.570 -0.028 0.000 2.785 35 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 35 I C -1.409 174.621 176.117 -0.146 0.000 1.446 35 I CA -0.582 60.657 61.300 -0.101 0.000 1.028 35 I CB 1.527 39.309 38.000 -0.364 0.000 1.349 35 I HN 0.176 nan 8.210 nan 0.000 0.438 36 E N 6.251 126.348 120.200 -0.172 0.000 2.145 36 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 36 E C -1.436 174.973 176.600 -0.319 0.000 0.906 36 E CA -0.714 55.565 56.400 -0.201 0.000 0.761 36 E CB 2.564 32.183 29.700 -0.135 0.000 1.116 36 E HN 0.254 nan 8.360 nan 0.000 0.408 37 V N 3.684 123.293 119.914 -0.509 0.000 2.483 37 V HA 0.294 4.414 4.120 -0.000 0.000 0.297 37 V C -0.659 175.119 176.094 -0.526 0.000 1.027 37 V CA -0.889 60.990 62.300 -0.702 0.000 0.855 37 V CB 1.792 32.741 31.823 -1.456 0.000 0.995 37 V HN 0.635 nan 8.190 nan 0.000 0.424 38 D N 3.498 123.718 120.400 -0.301 0.000 2.340 38 D HA 0.669 5.309 4.640 -0.000 0.000 0.240 38 D C -0.931 175.294 176.300 -0.124 0.000 1.001 38 D CA -0.442 53.455 54.000 -0.172 0.000 0.888 38 D CB 2.630 43.364 40.800 -0.111 0.000 1.310 38 D HN 0.175 nan 8.370 nan 0.000 0.474 39 L N 1.232 122.412 121.223 -0.072 0.000 2.307 39 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 39 L C -0.475 176.391 176.870 -0.007 0.000 1.023 39 L CA -0.456 54.359 54.840 -0.042 0.000 0.810 39 L CB 1.257 43.284 42.059 -0.052 0.000 1.231 39 L HN 0.201 nan 8.230 nan 0.000 0.423 40 L N 3.563 124.797 121.223 0.018 0.000 2.322 40 L HA 0.534 4.873 4.340 -0.000 0.000 0.281 40 L C 0.025 176.896 176.870 0.001 0.000 1.014 40 L CA -0.666 54.178 54.840 0.008 0.000 0.815 40 L CB 1.605 43.660 42.059 -0.006 0.000 1.247 40 L HN 0.537 nan 8.230 nan 0.000 0.421 41 K N 4.555 124.913 120.400 -0.069 0.000 2.404 41 K HA 0.241 4.561 4.320 -0.000 0.000 0.257 41 K C -0.597 175.879 176.600 -0.206 0.000 1.026 41 K CA -0.406 55.711 56.287 -0.284 0.000 0.951 41 K CB 0.405 32.790 32.500 -0.192 0.000 1.203 41 K HN 0.656 nan 8.250 nan 0.000 0.446 42 N N 3.280 121.852 118.700 -0.214 0.000 2.746 42 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 42 N C 0.411 175.881 175.510 -0.067 0.000 1.055 42 N CA 1.180 54.160 53.050 -0.117 0.000 0.699 42 N CB -1.427 36.999 38.487 -0.102 0.000 0.919 42 N HN 1.086 nan 8.380 nan 0.000 0.548 43 G N -0.458 108.311 108.800 -0.052 0.000 2.212 43 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 43 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 43 G C -0.104 174.777 174.900 -0.030 0.000 1.002 43 G CA 1.160 46.241 45.100 -0.031 0.000 0.729 43 G HN 0.716 nan 8.290 nan 0.000 0.517 44 E N -0.312 119.865 120.200 -0.037 0.000 2.234 44 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 44 E C 0.762 177.348 176.600 -0.023 0.000 0.877 44 E CA -1.251 55.132 56.400 -0.028 0.000 0.758 44 E CB 0.867 30.551 29.700 -0.027 0.000 1.170 44 E HN 0.531 nan 8.360 nan 0.000 0.415 45 R N 4.346 124.835 120.500 -0.019 0.000 2.623 45 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 45 R C -0.323 175.975 176.300 -0.004 0.000 1.043 45 R CA -0.143 55.947 56.100 -0.016 0.000 1.083 45 R CB 0.273 30.559 30.300 -0.023 0.000 0.974 45 R HN 0.389 nan 8.270 nan 0.000 0.436 46 I N 2.451 123.024 120.570 0.004 0.000 2.519 46 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 46 I C 1.197 177.319 176.117 0.009 0.000 1.047 46 I CA -0.244 61.066 61.300 0.017 0.000 1.381 46 I CB 1.459 39.478 38.000 0.031 0.000 1.417 46 I HN 0.812 nan 8.210 nan 0.000 0.540 47 E N 4.221 124.429 120.200 0.012 0.000 2.021 47 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 47 E C 0.827 177.432 176.600 0.008 0.000 0.980 47 E CA 1.307 57.712 56.400 0.009 0.000 0.803 47 E CB 0.203 29.909 29.700 0.010 0.000 0.766 47 E HN 0.397 nan 8.360 nan 0.000 0.449 48 K N 0.865 121.270 120.400 0.009 0.000 2.244 48 K HA 0.262 4.582 4.320 -0.000 0.000 0.263 48 K C -1.470 175.126 176.600 -0.007 0.000 1.103 48 K CA -0.220 56.069 56.287 0.005 0.000 0.966 48 K CB 0.360 32.866 32.500 0.009 0.000 1.429 48 K HN -0.079 nan 8.250 nan 0.000 0.434 49 V N 3.714 123.621 119.914 -0.012 0.000 2.604 49 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 49 V C -0.441 175.604 176.094 -0.082 0.000 1.043 49 V CA -0.872 61.405 62.300 -0.038 0.000 0.888 49 V CB 1.883 33.716 31.823 0.017 0.000 0.995 49 V HN 0.735 nan 8.190 nan 0.000 0.429 50 E N 3.310 123.330 120.200 -0.301 0.000 2.281 50 E HA 0.653 5.003 4.350 -0.000 0.000 0.262 50 E C -1.356 174.893 176.600 -0.586 0.000 0.933 50 E CA -0.818 55.316 56.400 -0.444 0.000 0.809 50 E CB 2.446 31.797 29.700 -0.582 0.000 1.242 50 E HN 0.913 nan 8.360 nan 0.000 0.418 51 H N -1.535 117.216 119.070 -0.533 0.000 2.930 51 H HA 0.341 4.896 4.556 -0.000 0.000 0.371 51 H C -0.660 174.552 175.328 -0.193 0.000 1.169 51 H CA -0.939 54.784 56.048 -0.541 0.000 1.157 51 H CB 1.053 30.099 29.762 -1.194 0.000 1.789 51 H HN 0.558 nan 8.280 nan 0.000 0.547 52 S N 1.649 117.347 115.700 -0.004 0.000 2.606 52 S HA 0.032 4.502 4.470 -0.000 0.000 0.257 52 S C -0.078 174.492 174.600 -0.049 0.000 1.327 52 S CA -0.539 57.673 58.200 0.019 0.000 0.984 52 S CB 0.402 63.682 63.200 0.133 0.000 0.941 52 S HN 0.619 nan 8.310 nan 0.000 0.576 53 D N 0.700 121.081 120.400 -0.030 0.000 2.345 53 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 53 D C 0.084 176.386 176.300 0.004 0.000 1.108 53 D CA -0.388 53.598 54.000 -0.023 0.000 0.894 53 D CB 0.536 41.320 40.800 -0.028 0.000 1.203 53 D HN 0.470 nan 8.370 nan 0.000 0.430 54 L N 1.964 123.202 121.223 0.025 0.000 2.559 54 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 54 L C 0.137 176.983 176.870 -0.039 0.000 1.205 54 L CA 0.977 55.827 54.840 0.015 0.000 0.907 54 L CB 0.183 42.261 42.059 0.032 0.000 1.153 54 L HN 0.280 nan 8.230 nan 0.000 0.490 55 S N 3.883 119.453 115.700 -0.217 0.000 2.685 55 S HA 0.874 5.344 4.470 -0.000 0.000 0.282 55 S C -1.086 173.218 174.600 -0.492 0.000 1.159 55 S CA -0.556 57.396 58.200 -0.413 0.000 0.833 55 S CB 0.918 63.809 63.200 -0.516 0.000 1.151 55 S HN 0.532 nan 8.310 nan 0.000 0.485 56 F N -0.392 119.375 119.950 -0.306 0.000 2.613 56 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 56 F C -0.080 175.739 175.800 0.031 0.000 1.075 56 F CA -0.926 56.925 58.000 -0.248 0.000 0.945 56 F CB 0.861 39.595 39.000 -0.444 0.000 1.310 56 F HN 0.394 nan 8.300 nan 0.000 0.467 57 S N 0.505 116.382 115.700 0.294 0.000 2.686 57 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 57 S C 1.110 175.693 174.600 -0.028 0.000 1.194 57 S CA -0.778 57.514 58.200 0.155 0.000 0.990 57 S CB 1.230 64.496 63.200 0.110 0.000 1.029 57 S HN 0.799 nan 8.310 nan 0.000 0.560 58 K N 0.934 121.262 120.400 -0.120 0.000 2.113 58 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 58 K C 0.766 177.095 176.600 -0.453 0.000 1.047 58 K CA 1.809 57.938 56.287 -0.264 0.000 0.928 58 K CB -0.248 32.153 32.500 -0.165 0.000 0.716 58 K HN 0.674 nan 8.250 nan 0.000 0.446 59 D N -1.966 118.274 120.400 -0.267 0.000 2.336 59 D HA -0.089 4.551 4.640 -0.000 0.000 0.228 59 D C -0.283 175.972 176.300 -0.074 0.000 1.120 59 D CA -0.096 53.791 54.000 -0.189 0.000 0.839 59 D CB -0.638 40.144 40.800 -0.030 0.000 0.932 59 D HN 0.425 nan 8.370 nan 0.000 0.509 60 W N 0.206 121.459 121.300 -0.078 0.000 2.062 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.257 60 W C 0.468 176.765 176.519 -0.370 0.000 1.024 60 W CA 0.532 57.703 57.345 -0.291 0.000 0.471 60 W CB -2.470 26.797 29.460 -0.322 0.000 2.039 60 W HN 0.218 nan 8.180 nan 0.000 1.321 61 S N 0.716 116.391 115.700 -0.042 0.000 2.580 61 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 61 S C -0.112 174.320 174.600 -0.279 0.000 1.329 61 S CA -0.692 57.444 58.200 -0.107 0.000 1.036 61 S CB 0.872 64.078 63.200 0.009 0.000 0.919 61 S HN 0.075 nan 8.310 nan 0.000 0.515 62 F N 1.317 121.049 119.950 -0.363 0.000 2.368 62 F HA 0.589 5.116 4.527 0.000 0.000 0.315 62 F C 0.169 175.623 175.800 -0.577 0.000 1.145 62 F CA -0.641 57.022 58.000 -0.562 0.000 1.095 62 F CB 0.721 39.207 39.000 -0.857 0.000 1.286 62 F HN 0.771 nan 8.300 nan 0.000 0.530 63 Y N -0.771 119.494 120.300 -0.058 0.000 2.519 63 Y HA 0.788 5.337 4.550 -0.000 0.000 0.336 63 Y C -2.083 173.939 175.900 0.203 0.000 1.089 63 Y CA -1.783 56.337 58.100 0.033 0.000 1.025 63 Y CB 0.788 39.246 38.460 -0.003 0.000 1.318 63 Y HN 0.470 nan 8.280 nan 0.000 0.452 64 L N 3.728 125.188 121.223 0.395 0.000 2.393 64 L HA 0.626 4.966 4.340 -0.000 0.000 0.260 64 L C -1.594 175.535 176.870 0.432 0.000 1.002 64 L CA -1.265 53.795 54.840 0.367 0.000 0.818 64 L CB 2.607 44.874 42.059 0.347 0.000 1.369 64 L HN 0.738 nan 8.230 nan 0.000 0.412 65 L N 1.756 123.216 121.223 0.395 0.000 2.345 65 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 65 L C -1.360 175.702 176.870 0.320 0.000 0.999 65 L CA 0.022 55.134 54.840 0.454 0.000 0.849 65 L CB 0.684 42.998 42.059 0.426 0.000 1.220 65 L HN 0.242 nan 8.230 nan 0.000 0.422 66 Y N 5.372 125.818 120.300 0.244 0.000 2.308 66 Y HA 0.583 5.133 4.550 0.000 0.000 0.329 66 Y C -0.360 175.620 175.900 0.134 0.000 1.111 66 Y CA 0.092 58.264 58.100 0.120 0.000 1.179 66 Y CB 1.135 39.607 38.460 0.020 0.000 1.201 66 Y HN 0.608 nan 8.280 nan 0.000 0.483 67 Y N -0.937 119.442 120.300 0.132 0.000 2.624 67 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 67 Y C -1.086 174.874 175.900 0.101 0.000 1.155 67 Y CA -1.189 56.947 58.100 0.061 0.000 1.046 67 Y CB 1.803 40.291 38.460 0.048 0.000 1.316 67 Y HN 0.530 nan 8.280 nan 0.000 0.457 68 T N 0.945 115.645 114.554 0.243 0.000 2.942 68 T HA 0.258 4.608 4.350 -0.000 0.000 0.327 68 T C -1.731 172.984 174.700 0.025 0.000 1.360 68 T CA -0.638 61.542 62.100 0.133 0.000 1.055 68 T CB 1.738 70.594 68.868 -0.021 0.000 1.261 68 T HN 0.898 nan 8.240 nan 0.000 0.485 69 E N 2.222 122.320 120.200 -0.169 0.000 2.373 69 E HA 0.539 4.888 4.350 -0.000 0.000 0.267 69 E C -0.858 175.684 176.600 -0.098 0.000 1.032 69 E CA -0.308 55.772 56.400 -0.534 0.000 0.889 69 E CB 0.382 29.739 29.700 -0.572 0.000 0.984 69 E HN 0.435 nan 8.360 nan 0.000 0.425 70 F N 0.093 119.807 119.950 -0.393 0.000 2.719 70 F HA 0.415 4.942 4.527 -0.000 0.000 0.309 70 F C -1.560 174.109 175.800 -0.218 0.000 1.138 70 F CA -1.177 56.665 58.000 -0.265 0.000 0.943 70 F CB 1.191 39.985 39.000 -0.343 0.000 1.304 70 F HN 0.118 nan 8.300 nan 0.000 0.445 71 T N 3.870 118.157 114.554 -0.445 0.000 2.893 71 T HA 0.493 4.842 4.350 -0.000 0.000 0.324 71 T C -2.779 171.660 174.700 -0.435 0.000 1.082 71 T CA -1.136 60.672 62.100 -0.486 0.000 0.983 71 T CB 0.961 69.709 68.868 -0.200 0.000 1.005 71 T HN 0.357 nan 8.240 nan 0.000 0.475 72 P HA 0.204 nan 4.420 nan 0.000 0.267 72 P C 0.077 177.394 177.300 0.029 0.000 1.200 72 P CA -0.067 62.926 63.100 -0.178 0.000 0.772 72 P CB 0.478 32.119 31.700 -0.098 0.000 0.855 73 T N -2.606 112.054 114.554 0.176 0.000 2.838 73 T HA 0.298 4.648 4.350 -0.000 0.000 0.292 73 T C 0.989 175.773 174.700 0.140 0.000 1.113 73 T CA -0.756 61.418 62.100 0.123 0.000 1.008 73 T CB 1.302 70.235 68.868 0.108 0.000 1.259 73 T HN 0.288 nan 8.240 nan 0.000 0.520 74 E N 1.111 121.365 120.200 0.089 0.000 2.086 74 E HA -0.225 4.125 4.350 -0.000 0.000 0.205 74 E C 0.186 176.839 176.600 0.088 0.000 1.027 74 E CA 1.913 58.357 56.400 0.074 0.000 0.830 74 E CB -0.050 29.679 29.700 0.048 0.000 0.751 74 E HN 0.675 nan 8.360 nan 0.000 0.456 75 K N 0.634 121.089 120.400 0.091 0.000 3.394 75 K HA 0.293 4.613 4.320 -0.000 0.000 0.175 75 K C -1.387 175.260 176.600 0.077 0.000 1.047 75 K CA -0.249 56.088 56.287 0.083 0.000 0.814 75 K CB 0.773 33.301 32.500 0.047 0.000 0.803 75 K HN -0.202 nan 8.250 nan 0.000 0.522 76 D N 2.179 122.656 120.400 0.129 0.000 2.249 76 D HA 0.128 4.767 4.640 -0.000 0.000 0.246 76 D C -0.416 175.893 176.300 0.016 0.000 1.114 76 D CA -0.160 53.858 54.000 0.029 0.000 0.854 76 D CB 1.144 41.991 40.800 0.079 0.000 1.132 76 D HN 0.264 nan 8.370 nan 0.000 0.461 77 E N 1.958 122.088 120.200 -0.117 0.000 2.227 77 E HA 0.267 4.617 4.350 -0.000 0.000 0.282 77 E C -0.677 175.809 176.600 -0.189 0.000 1.015 77 E CA -0.459 55.932 56.400 -0.015 0.000 0.823 77 E CB 1.192 30.896 29.700 0.007 0.000 1.081 77 E HN 0.359 nan 8.360 nan 0.000 0.396 78 Y N 0.486 120.928 120.300 0.237 0.000 2.485 78 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 78 Y C 0.181 176.174 175.900 0.155 0.000 0.998 78 Y CA -0.693 57.497 58.100 0.150 0.000 1.059 78 Y CB 2.199 40.702 38.460 0.071 0.000 1.234 78 Y HN 0.590 nan 8.280 nan 0.000 0.461 79 A N 0.638 123.583 122.820 0.208 0.000 2.588 79 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 79 A C -1.861 175.764 177.584 0.068 0.000 1.136 79 A CA -0.747 51.375 52.037 0.143 0.000 0.681 79 A CB 1.211 20.267 19.000 0.093 0.000 1.282 79 A HN 0.817 nan 8.150 nan 0.000 0.421 80 c N 0.580 119.208 118.600 0.046 0.000 2.340 80 c HA 0.778 5.348 4.570 -0.000 0.000 0.323 80 c C 0.038 174.109 174.090 -0.032 0.000 1.260 80 c CA -0.468 55.855 56.329 -0.010 0.000 1.464 80 c CB 0.088 42.595 42.510 -0.005 0.000 2.156 80 c HN 0.823 nan 8.230 nan 0.000 0.476 81 R N 4.794 125.252 120.500 -0.069 0.000 2.215 81 R HA 0.676 5.016 4.340 -0.000 0.000 0.336 81 R C -1.341 174.882 176.300 -0.128 0.000 0.996 81 R CA -0.232 55.822 56.100 -0.077 0.000 0.847 81 R CB 0.924 31.185 30.300 -0.066 0.000 1.127 81 R HN 0.679 nan 8.270 nan 0.000 0.465 82 V N 4.697 124.543 119.914 -0.114 0.000 2.448 82 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 82 V C -0.421 175.608 176.094 -0.110 0.000 1.025 82 V CA -0.925 61.282 62.300 -0.155 0.000 0.859 82 V CB 1.661 33.391 31.823 -0.155 0.000 0.988 82 V HN 0.700 nan 8.190 nan 0.000 0.431 83 N N 2.564 121.194 118.700 -0.117 0.000 2.269 83 N HA 0.522 5.262 4.740 -0.000 0.000 0.304 83 N C -1.348 174.154 175.510 -0.012 0.000 1.072 83 N CA -0.434 52.580 53.050 -0.060 0.000 0.802 83 N CB 1.858 40.306 38.487 -0.064 0.000 1.348 83 N HN 0.910 nan 8.380 nan 0.000 0.484 84 H N 1.672 120.678 119.070 -0.107 0.000 3.046 84 H HA 0.171 4.727 4.556 -0.000 0.000 0.361 84 H C 0.087 175.389 175.328 -0.042 0.000 1.235 84 H CA -0.505 55.486 56.048 -0.095 0.000 1.146 84 H CB 1.914 31.611 29.762 -0.109 0.000 1.859 84 H HN 0.267 nan 8.280 nan 0.000 0.548 85 V N 3.091 122.690 119.914 -0.526 0.000 2.546 85 V HA -0.226 3.894 4.120 -0.000 0.000 0.254 85 V C 2.059 178.076 176.094 -0.128 0.000 1.076 85 V CA 2.947 65.073 62.300 -0.290 0.000 1.087 85 V CB -0.585 31.055 31.823 -0.305 0.000 0.674 85 V HN 0.898 nan 8.190 nan 0.000 0.470 86 T N -2.161 112.374 114.554 -0.031 0.000 3.160 86 T HA 0.159 4.509 4.350 -0.000 0.000 0.257 86 T C 0.465 175.221 174.700 0.093 0.000 1.147 86 T CA 0.189 62.360 62.100 0.119 0.000 1.064 86 T CB -0.418 68.624 68.868 0.290 0.000 0.949 86 T HN 0.370 nan 8.240 nan 0.000 0.526 87 L N 2.390 123.652 121.223 0.065 0.000 2.294 87 L HA 0.398 4.738 4.340 -0.000 0.000 0.283 87 L C 1.571 178.450 176.870 0.013 0.000 1.015 87 L CA -0.727 54.139 54.840 0.042 0.000 0.831 87 L CB 1.684 43.769 42.059 0.044 0.000 1.217 87 L HN 0.168 nan 8.230 nan 0.000 0.420 88 S N 1.798 117.505 115.700 0.012 0.000 2.370 88 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 88 S C 0.736 175.335 174.600 -0.001 0.000 1.033 88 S CA 0.762 58.964 58.200 0.003 0.000 1.011 88 S CB -0.042 63.162 63.200 0.006 0.000 0.852 88 S HN 0.633 nan 8.310 nan 0.000 0.457 89 Q N 1.865 121.666 119.800 0.002 0.000 2.353 89 Q HA 0.574 4.914 4.340 -0.000 0.000 0.268 89 Q C -3.057 172.940 176.000 -0.005 0.000 1.045 89 Q CA -2.513 53.288 55.803 -0.003 0.000 0.811 89 Q CB 1.756 30.493 28.738 -0.000 0.000 1.305 89 Q HN 0.102 nan 8.270 nan 0.000 0.447 90 P HA -0.024 nan 4.420 nan 0.000 0.262 90 P C -1.253 176.037 177.300 -0.017 0.000 1.182 90 P CA 0.167 63.254 63.100 -0.022 0.000 0.761 90 P CB 0.408 32.090 31.700 -0.030 0.000 0.795 91 K N 3.602 123.990 120.400 -0.020 0.000 2.183 91 K HA 0.470 4.790 4.320 -0.000 0.000 0.274 91 K C -0.698 175.893 176.600 -0.015 0.000 1.009 91 K CA -0.477 55.803 56.287 -0.011 0.000 0.888 91 K CB 0.418 32.914 32.500 -0.007 0.000 1.078 91 K HN 0.407 nan 8.250 nan 0.000 0.459 92 I N 4.746 125.316 120.570 -0.000 0.000 2.418 92 I HA 0.241 4.410 4.170 -0.000 0.000 0.287 92 I C -0.959 175.175 176.117 0.028 0.000 1.008 92 I CA -1.157 60.147 61.300 0.007 0.000 1.104 92 I CB 1.987 39.990 38.000 0.006 0.000 1.264 92 I HN 0.266 nan 8.210 nan 0.000 0.438 93 V N 6.703 126.643 119.914 0.043 0.000 2.409 93 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 93 V C 0.089 176.247 176.094 0.107 0.000 1.020 93 V CA -0.980 61.363 62.300 0.072 0.000 0.848 93 V CB 1.502 33.376 31.823 0.084 0.000 0.990 93 V HN 0.640 nan 8.190 nan 0.000 0.430 94 K N 3.164 123.631 120.400 0.110 0.000 2.237 94 K HA 0.186 4.506 4.320 -0.000 0.000 0.270 94 K C -0.534 176.202 176.600 0.227 0.000 1.015 94 K CA -0.455 55.922 56.287 0.150 0.000 0.949 94 K CB 1.173 33.734 32.500 0.101 0.000 0.976 94 K HN 0.683 nan 8.250 nan 0.000 0.472 95 W N 3.864 125.222 121.300 0.096 0.000 2.419 95 W HA 0.054 4.714 4.660 -0.000 0.000 0.312 95 W C -0.645 175.943 176.519 0.114 0.000 1.323 95 W CA -0.355 57.056 57.345 0.110 0.000 1.293 95 W CB 0.300 29.832 29.460 0.120 0.000 1.324 95 W HN 0.481 nan 8.180 nan 0.000 0.512 96 D N 6.086 126.327 120.400 -0.265 0.000 2.467 96 D HA 0.134 4.774 4.640 -0.000 0.000 0.220 96 D C 1.574 177.495 176.300 -0.631 0.000 1.103 96 D CA -0.307 53.460 54.000 -0.389 0.000 0.886 96 D CB 0.738 41.458 40.800 -0.135 0.000 1.025 96 D HN 0.583 nan 8.370 nan 0.000 0.514 97 R N 2.976 122.847 120.500 -1.049 0.000 2.096 97 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 97 R C 0.182 176.324 176.300 -0.264 0.000 1.134 97 R CA 0.723 56.341 56.100 -0.803 0.000 0.917 97 R CB -1.213 28.584 30.300 -0.838 0.000 0.832 97 R HN 0.398 nan 8.270 nan 0.000 0.430 98 D N 1.861 122.135 120.400 -0.210 0.000 2.426 98 D HA 0.011 4.651 4.640 -0.000 0.000 0.261 98 D C 0.082 176.340 176.300 -0.069 0.000 1.245 98 D CA 0.632 54.575 54.000 -0.095 0.000 0.917 98 D CB 0.651 41.404 40.800 -0.077 0.000 1.123 98 D HN 0.131 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.584 119.600 -0.027 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 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