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 2bvo_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.147 176.117 0.050 0.000 1.063 1 I CA 0.000 61.314 61.300 0.023 0.000 1.566 1 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 2 Q N 4.720 124.575 119.800 0.092 0.000 2.416 2 Q HA 0.799 5.140 4.340 0.000 0.000 0.279 2 Q C -0.771 175.341 176.000 0.187 0.000 1.101 2 Q CA -1.191 54.716 55.803 0.173 0.000 0.830 2 Q CB 3.332 32.180 28.738 0.183 0.000 1.402 2 Q HN 0.383 nan 8.270 nan 0.000 0.445 3 R N 0.287 120.952 120.500 0.275 0.000 2.532 3 R HA 0.402 4.742 4.340 0.000 0.000 0.297 3 R C -0.929 175.499 176.300 0.213 0.000 0.984 3 R CA -0.471 55.757 56.100 0.214 0.000 0.884 3 R CB 2.294 32.708 30.300 0.190 0.000 1.182 3 R HN 0.456 nan 8.270 nan 0.000 0.442 4 T N 3.812 118.446 114.554 0.133 0.000 2.909 4 T HA 0.334 4.684 4.350 0.000 0.000 0.289 4 T C -2.209 172.499 174.700 0.013 0.000 1.005 4 T CA -1.833 60.300 62.100 0.054 0.000 1.084 4 T CB 0.828 69.740 68.868 0.075 0.000 0.975 4 T HN 0.309 nan 8.240 nan 0.000 0.509 5 P HA 0.224 nan 4.420 nan 0.000 0.271 5 P C -0.681 176.631 177.300 0.020 0.000 1.216 5 P CA -0.298 62.794 63.100 -0.012 0.000 0.771 5 P CB 0.564 32.099 31.700 -0.275 0.000 0.864 6 K N 2.677 123.122 120.400 0.074 0.000 2.237 6 K HA 0.476 4.796 4.320 0.000 0.000 0.270 6 K C 0.060 176.690 176.600 0.051 0.000 1.015 6 K CA -0.381 55.944 56.287 0.062 0.000 0.949 6 K CB 0.461 33.008 32.500 0.079 0.000 0.976 6 K HN 0.455 nan 8.250 nan 0.000 0.472 7 I N 2.215 122.827 120.570 0.070 0.000 2.534 7 I HA 0.187 4.358 4.170 0.000 0.000 0.288 7 I C -0.740 175.476 176.117 0.165 0.000 1.077 7 I CA -0.662 60.694 61.300 0.093 0.000 1.051 7 I CB 2.016 40.047 38.000 0.051 0.000 1.234 7 I HN 0.404 nan 8.210 nan 0.000 0.425 8 Q N 5.147 125.110 119.800 0.272 0.000 2.337 8 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 8 Q C -1.384 174.904 176.000 0.480 0.000 1.043 8 Q CA -0.891 55.126 55.803 0.356 0.000 0.794 8 Q CB 3.665 32.617 28.738 0.357 0.000 1.281 8 Q HN 0.406 nan 8.270 nan 0.000 0.446 9 V N 3.601 123.777 119.914 0.438 0.000 2.487 9 V HA 0.633 4.753 4.120 0.000 0.000 0.298 9 V C -1.055 175.364 176.094 0.541 0.000 1.028 9 V CA -0.689 61.819 62.300 0.347 0.000 0.860 9 V CB 0.490 32.471 31.823 0.263 0.000 0.991 9 V HN 0.778 nan 8.190 nan 0.000 0.427 10 Y N 1.633 122.049 120.300 0.194 0.000 2.779 10 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 10 Y C -0.399 175.522 175.900 0.035 0.000 1.252 10 Y CA -1.205 57.056 58.100 0.269 0.000 1.072 10 Y CB 0.945 39.526 38.460 0.202 0.000 1.343 10 Y HN 0.554 nan 8.280 nan 0.000 0.450 11 S N 0.385 116.249 115.700 0.274 0.000 2.638 11 S HA 0.482 4.953 4.470 0.000 0.000 0.298 11 S C 0.652 175.345 174.600 0.157 0.000 1.111 11 S CA -0.595 57.662 58.200 0.094 0.000 1.027 11 S CB 2.317 65.685 63.200 0.280 0.000 1.064 11 S HN 1.013 nan 8.310 nan 0.000 0.525 12 R N 0.390 120.917 120.500 0.044 0.000 2.081 12 R HA -0.055 4.286 4.340 0.000 0.000 0.235 12 R C 0.069 176.205 176.300 -0.274 0.000 1.131 12 R CA 1.322 57.340 56.100 -0.136 0.000 0.960 12 R CB -0.127 30.018 30.300 -0.258 0.000 0.856 12 R HN 0.757 nan 8.270 nan 0.000 0.436 13 H N -0.577 118.597 119.070 0.174 0.000 2.731 13 H HA 0.336 4.892 4.556 0.000 0.000 0.368 13 H C -2.364 173.064 175.328 0.167 0.000 1.168 13 H CA -2.726 53.406 56.048 0.140 0.000 1.181 13 H CB 1.460 31.289 29.762 0.111 0.000 1.743 13 H HN 0.087 nan 8.280 nan 0.000 0.547 14 P HA 0.038 nan 4.420 nan 0.000 0.265 14 P C -0.384 177.052 177.300 0.226 0.000 1.193 14 P CA -0.124 63.109 63.100 0.221 0.000 0.765 14 P CB 0.355 32.146 31.700 0.152 0.000 0.823 15 A N 3.024 126.009 122.820 0.275 0.000 2.477 15 A HA 0.170 4.491 4.320 0.000 0.000 0.246 15 A C 0.337 178.009 177.584 0.147 0.000 1.078 15 A CA 0.046 52.243 52.037 0.267 0.000 0.770 15 A CB -0.238 19.060 19.000 0.496 0.000 1.011 15 A HN 0.639 nan 8.150 nan 0.000 0.494 16 E N 2.550 122.798 120.200 0.079 0.000 2.283 16 E HA 0.177 4.527 4.350 0.000 0.000 0.258 16 E C -1.029 175.576 176.600 0.008 0.000 0.893 16 E CA -0.820 55.605 56.400 0.041 0.000 0.798 16 E CB 0.627 30.340 29.700 0.022 0.000 1.242 16 E HN 0.759 nan 8.360 nan 0.000 0.414 17 N N 2.107 120.823 118.700 0.025 0.000 2.357 17 N HA 0.041 4.781 4.740 0.000 0.000 0.257 17 N C 0.990 176.490 175.510 -0.015 0.000 1.250 17 N CA 1.654 54.712 53.050 0.014 0.000 0.862 17 N CB 0.900 39.408 38.487 0.034 0.000 1.066 17 N HN 0.903 nan 8.380 nan 0.000 0.468 18 G N 0.739 109.516 108.800 -0.039 0.000 2.179 18 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 18 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 18 G C -0.163 174.697 174.900 -0.067 0.000 0.977 18 G CA 0.236 45.308 45.100 -0.046 0.000 0.641 18 G HN 0.492 nan 8.290 nan 0.000 0.533 19 K N 1.073 121.421 120.400 -0.086 0.000 2.213 19 K HA 0.573 4.894 4.320 0.000 0.000 0.270 19 K C 0.332 176.844 176.600 -0.148 0.000 1.002 19 K CA -0.338 55.896 56.287 -0.088 0.000 0.868 19 K CB 1.715 34.181 32.500 -0.056 0.000 1.093 19 K HN 0.192 nan 8.250 nan 0.000 0.454 20 S N 2.747 118.369 115.700 -0.129 0.000 2.568 20 S HA 0.113 4.584 4.470 0.000 0.000 0.282 20 S C 0.074 174.601 174.600 -0.122 0.000 1.338 20 S CA 0.099 58.199 58.200 -0.167 0.000 1.045 20 S CB 0.155 63.283 63.200 -0.120 0.000 0.873 20 S HN 0.682 nan 8.310 nan 0.000 0.516 21 N N 1.229 119.827 118.700 -0.170 0.000 3.378 21 N HA 0.445 5.185 4.740 0.000 0.000 0.294 21 N C -2.140 173.384 175.510 0.024 0.000 1.544 21 N CA -0.541 52.534 53.050 0.042 0.000 0.872 21 N CB 0.698 39.159 38.487 -0.043 0.000 1.670 21 N HN 0.536 nan 8.380 nan 0.000 0.551 22 F N 0.891 120.972 119.950 0.219 0.000 2.507 22 F HA 0.505 5.032 4.527 0.000 0.000 0.325 22 F C -0.072 175.645 175.800 -0.138 0.000 1.116 22 F CA -0.813 57.244 58.000 0.096 0.000 0.930 22 F CB 1.681 40.677 39.000 -0.008 0.000 1.146 22 F HN 0.228 nan 8.300 nan 0.000 0.447 23 L N 5.019 125.998 121.223 -0.408 0.000 2.275 23 L HA 0.518 4.859 4.340 0.000 0.000 0.288 23 L C -0.939 175.655 176.870 -0.460 0.000 1.046 23 L CA -0.199 54.060 54.840 -0.969 0.000 0.805 23 L CB 0.341 41.420 42.059 -1.634 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.692 122.065 118.700 -0.544 0.000 2.361 24 N HA 0.423 5.163 4.740 0.000 0.000 0.302 24 N C -1.450 173.823 175.510 -0.395 0.000 1.074 24 N CA -0.332 52.432 53.050 -0.477 0.000 0.850 24 N CB 1.906 39.825 38.487 -0.947 0.000 1.228 24 N HN 0.631 nan 8.380 nan 0.000 0.491 25 c N 3.434 121.994 118.600 -0.066 0.000 2.344 25 c HA 0.416 4.986 4.570 0.000 0.000 0.326 25 c C -1.026 173.249 174.090 0.308 0.000 1.201 25 c CA -0.767 55.618 56.329 0.094 0.000 1.410 25 c CB -1.263 41.283 42.510 0.059 0.000 2.070 25 c HN 0.676 nan 8.230 nan 0.000 0.445 26 Y N 6.889 127.353 120.300 0.273 0.000 2.353 26 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 26 Y C -0.031 176.048 175.900 0.298 0.000 0.972 26 Y CA -0.564 57.742 58.100 0.343 0.000 1.157 26 Y CB 1.116 39.837 38.460 0.435 0.000 1.157 26 Y HN 0.667 nan 8.280 nan 0.000 0.495 27 V N 3.743 123.644 119.914 -0.022 0.000 2.483 27 V HA 0.938 5.058 4.120 0.000 0.000 0.295 27 V C -0.454 175.629 176.094 -0.019 0.000 1.035 27 V CA -0.181 62.098 62.300 -0.035 0.000 0.896 27 V CB 0.869 32.663 31.823 -0.049 0.000 0.986 27 V HN 0.855 nan 8.190 nan 0.000 0.447 28 S N 1.758 117.501 115.700 0.072 0.000 2.625 28 S HA 0.828 5.298 4.470 0.000 0.000 0.271 28 S C 0.594 175.326 174.600 0.220 0.000 1.161 28 S CA 0.061 58.316 58.200 0.092 0.000 0.820 28 S CB 1.175 64.238 63.200 -0.228 0.000 1.137 28 S HN 2.644 nan 8.310 nan 0.000 0.470 29 G N 0.303 109.162 108.800 0.098 0.000 2.155 29 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 29 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 29 G C -0.200 174.783 174.900 0.138 0.000 0.983 29 G CA 0.631 45.786 45.100 0.092 0.000 0.676 29 G HN 1.694 nan 8.290 nan 0.000 0.528 30 F N -0.501 119.501 119.950 0.087 0.000 2.399 30 F HA 0.899 5.427 4.527 0.000 0.000 0.328 30 F C 0.103 176.091 175.800 0.315 0.000 1.084 30 F CA -1.928 56.103 58.000 0.051 0.000 1.053 30 F CB 1.351 40.196 39.000 -0.259 0.000 1.209 30 F HN 0.174 nan 8.300 nan 0.000 0.502 31 H N 1.809 121.130 119.070 0.418 0.000 3.087 31 H HA 0.327 4.883 4.556 0.000 0.000 0.348 31 H C -3.011 172.607 175.328 0.484 0.000 1.092 31 H CA -1.546 54.781 56.048 0.464 0.000 1.285 31 H CB 3.099 32.998 29.762 0.228 0.000 1.875 31 H HN 0.498 nan 8.280 nan 0.000 0.512 32 P HA 0.038 nan 4.420 nan 0.000 0.293 32 P C 0.605 178.019 177.300 0.190 0.000 1.298 32 P CA -0.084 63.117 63.100 0.169 0.000 0.757 32 P CB 0.936 32.698 31.700 0.104 0.000 1.262 33 S N -2.605 112.930 115.700 -0.274 0.000 2.470 33 S HA 0.002 4.472 4.470 0.000 0.000 0.225 33 S C 0.519 175.113 174.600 -0.009 0.000 1.006 33 S CA 0.189 58.091 58.200 -0.497 0.000 0.934 33 S CB -0.836 61.548 63.200 -1.360 0.000 0.778 33 S HN 0.302 nan 8.310 nan 0.000 0.517 34 D N 1.625 122.005 120.400 -0.035 0.000 2.458 34 D HA 0.489 5.129 4.640 0.000 0.000 0.243 34 D C -0.525 175.789 176.300 0.024 0.000 1.146 34 D CA 0.493 54.475 54.000 -0.029 0.000 0.877 34 D CB 0.758 41.516 40.800 -0.069 0.000 1.176 34 D HN 0.411 nan 8.370 nan 0.000 0.461 35 I N 0.848 121.398 120.570 -0.035 0.000 2.841 35 I HA 0.178 4.348 4.170 0.000 0.000 0.298 35 I C -1.372 174.658 176.117 -0.145 0.000 1.304 35 I CA -0.656 60.576 61.300 -0.113 0.000 1.019 35 I CB 2.094 39.866 38.000 -0.379 0.000 1.282 35 I HN 0.138 nan 8.210 nan 0.000 0.432 36 E N 6.145 126.240 120.200 -0.175 0.000 2.165 36 E HA 0.623 4.973 4.350 0.000 0.000 0.266 36 E C -1.942 174.479 176.600 -0.298 0.000 0.889 36 E CA -0.607 55.679 56.400 -0.190 0.000 0.756 36 E CB 1.905 31.529 29.700 -0.126 0.000 1.131 36 E HN 0.411 nan 8.360 nan 0.000 0.411 37 V N 4.663 124.304 119.914 -0.455 0.000 2.577 37 V HA 0.352 4.472 4.120 0.000 0.000 0.303 37 V C -0.795 175.028 176.094 -0.452 0.000 1.042 37 V CA -0.920 61.007 62.300 -0.621 0.000 0.872 37 V CB 1.971 32.994 31.823 -1.334 0.000 0.998 37 V HN 0.700 nan 8.190 nan 0.000 0.423 38 D N 3.832 124.071 120.400 -0.268 0.000 2.481 38 D HA 0.609 5.249 4.640 0.000 0.000 0.244 38 D C -0.649 175.585 176.300 -0.111 0.000 1.057 38 D CA -0.294 53.616 54.000 -0.149 0.000 0.848 38 D CB 2.776 43.520 40.800 -0.093 0.000 1.388 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.800 122.986 121.223 -0.061 0.000 2.307 39 L HA 0.487 4.827 4.340 0.000 0.000 0.282 39 L C -0.281 176.592 176.870 0.006 0.000 1.051 39 L CA -0.704 54.120 54.840 -0.028 0.000 0.804 39 L CB 0.993 43.031 42.059 -0.034 0.000 1.197 39 L HN 0.113 nan 8.230 nan 0.000 0.431 40 L N 3.624 124.867 121.223 0.032 0.000 2.346 40 L HA 0.553 4.893 4.340 0.000 0.000 0.276 40 L C -0.337 176.549 176.870 0.028 0.000 1.006 40 L CA -0.657 54.197 54.840 0.023 0.000 0.817 40 L CB 1.990 44.050 42.059 0.002 0.000 1.272 40 L HN 0.515 nan 8.230 nan 0.000 0.421 41 K N 3.329 123.703 120.400 -0.043 0.000 2.394 41 K HA 0.276 4.596 4.320 0.000 0.000 0.260 41 K C -0.462 176.023 176.600 -0.191 0.000 0.967 41 K CA -0.505 55.637 56.287 -0.242 0.000 0.855 41 K CB 0.683 33.109 32.500 -0.123 0.000 1.101 41 K HN 0.645 nan 8.250 nan 0.000 0.433 42 N N 3.423 121.983 118.700 -0.233 0.000 2.705 42 N HA -0.222 4.518 4.740 0.000 0.000 0.255 42 N C 0.558 176.026 175.510 -0.070 0.000 1.008 42 N CA 1.454 54.429 53.050 -0.125 0.000 0.742 42 N CB -1.209 37.213 38.487 -0.108 0.000 0.906 42 N HN 1.123 nan 8.380 nan 0.000 0.541 43 G N -1.445 107.322 108.800 -0.055 0.000 2.212 43 G HA2 -0.367 3.593 3.960 0.000 0.000 0.266 43 G HA3 -0.367 3.593 3.960 0.000 0.000 0.266 43 G C -0.030 174.854 174.900 -0.027 0.000 0.978 43 G CA 0.942 46.024 45.100 -0.030 0.000 0.632 43 G HN 0.605 nan 8.290 nan 0.000 0.537 44 E N 0.154 120.335 120.200 -0.032 0.000 2.204 44 E HA 0.602 4.952 4.350 0.000 0.000 0.276 44 E C 0.589 177.181 176.600 -0.014 0.000 0.974 44 E CA -1.169 55.218 56.400 -0.021 0.000 0.815 44 E CB 0.566 30.255 29.700 -0.019 0.000 1.119 44 E HN 0.347 nan 8.360 nan 0.000 0.393 45 R N 4.248 124.741 120.500 -0.011 0.000 2.458 45 R HA 0.087 4.427 4.340 0.000 0.000 0.303 45 R C -0.231 176.071 176.300 0.003 0.000 1.013 45 R CA -0.040 56.056 56.100 -0.008 0.000 1.026 45 R CB -0.000 30.292 30.300 -0.013 0.000 0.948 45 R HN 0.569 nan 8.270 nan 0.000 0.417 46 I N 4.921 125.498 120.570 0.013 0.000 2.496 46 I HA -0.037 4.133 4.170 0.000 0.000 0.285 46 I C 1.230 177.354 176.117 0.012 0.000 1.080 46 I CA 0.202 61.516 61.300 0.023 0.000 1.404 46 I CB 1.408 39.431 38.000 0.040 0.000 1.403 46 I HN 0.748 nan 8.210 nan 0.000 0.539 47 E N 4.049 124.256 120.200 0.012 0.000 2.122 47 E HA -0.086 4.265 4.350 0.000 0.000 0.190 47 E C 0.022 176.625 176.600 0.005 0.000 0.977 47 E CA 0.842 57.247 56.400 0.008 0.000 0.820 47 E CB 0.173 29.877 29.700 0.007 0.000 0.770 47 E HN 0.434 nan 8.360 nan 0.000 0.462 48 K N 1.426 121.828 120.400 0.003 0.000 2.142 48 K HA 0.228 4.548 4.320 0.000 0.000 0.250 48 K C -1.033 175.554 176.600 -0.023 0.000 1.148 48 K CA 0.001 56.284 56.287 -0.006 0.000 1.040 48 K CB 0.886 33.385 32.500 -0.001 0.000 1.569 48 K HN -0.167 nan 8.250 nan 0.000 0.361 49 V N 2.131 122.028 119.914 -0.028 0.000 2.531 49 V HA 0.285 4.405 4.120 0.000 0.000 0.301 49 V C -0.113 175.910 176.094 -0.118 0.000 1.034 49 V CA -0.899 61.368 62.300 -0.055 0.000 0.865 49 V CB 1.642 33.481 31.823 0.028 0.000 0.995 49 V HN 0.609 nan 8.190 nan 0.000 0.424 50 E N 2.778 122.743 120.200 -0.392 0.000 2.243 50 E HA 0.758 5.108 4.350 0.000 0.000 0.260 50 E C -1.201 175.007 176.600 -0.653 0.000 0.985 50 E CA -0.815 55.256 56.400 -0.548 0.000 0.858 50 E CB 2.156 31.441 29.700 -0.691 0.000 1.210 50 E HN 0.973 nan 8.360 nan 0.000 0.411 51 H N -2.547 116.228 119.070 -0.493 0.000 3.016 51 H HA 0.429 4.985 4.556 0.000 0.000 0.362 51 H C -0.802 174.460 175.328 -0.110 0.000 1.233 51 H CA -1.088 54.682 56.048 -0.463 0.000 1.124 51 H CB 0.833 29.913 29.762 -1.136 0.000 1.850 51 H HN 0.435 nan 8.280 nan 0.000 0.549 52 S N 0.644 116.417 115.700 0.122 0.000 2.596 52 S HA 0.110 4.580 4.470 0.000 0.000 0.260 52 S C -0.272 174.392 174.600 0.107 0.000 1.336 52 S CA -0.680 57.589 58.200 0.116 0.000 0.993 52 S CB 0.404 63.711 63.200 0.177 0.000 0.923 52 S HN 0.668 nan 8.310 nan 0.000 0.567 53 D N 0.823 121.255 120.400 0.054 0.000 2.350 53 D HA 0.205 4.845 4.640 0.000 0.000 0.249 53 D C 0.057 176.379 176.300 0.036 0.000 1.119 53 D CA -0.369 53.658 54.000 0.046 0.000 0.886 53 D CB 0.609 41.416 40.800 0.011 0.000 1.195 53 D HN 0.503 nan 8.370 nan 0.000 0.437 54 L N 2.205 123.457 121.223 0.048 0.000 2.584 54 L HA 0.011 4.351 4.340 0.000 0.000 0.272 54 L C -0.274 176.583 176.870 -0.022 0.000 1.195 54 L CA 1.013 55.867 54.840 0.023 0.000 0.920 54 L CB -0.132 41.943 42.059 0.026 0.000 1.173 54 L HN 0.207 nan 8.230 nan 0.000 0.489 55 S N 4.168 119.752 115.700 -0.193 0.000 2.697 55 S HA 0.856 5.326 4.470 0.000 0.000 0.289 55 S C -1.044 173.302 174.600 -0.423 0.000 1.149 55 S CA -0.379 57.565 58.200 -0.427 0.000 0.850 55 S CB 1.712 64.492 63.200 -0.700 0.000 1.151 55 S HN 0.535 nan 8.310 nan 0.000 0.491 56 F N -1.314 118.455 119.950 -0.302 0.000 2.645 56 F HA 0.839 5.366 4.527 0.000 0.000 0.310 56 F C -0.317 175.519 175.800 0.060 0.000 1.102 56 F CA -0.958 56.930 58.000 -0.188 0.000 0.952 56 F CB 0.617 39.402 39.000 -0.357 0.000 1.326 56 F HN 0.404 nan 8.300 nan 0.000 0.456 57 S N 0.539 116.438 115.700 0.332 0.000 2.681 57 S HA 0.301 4.772 4.470 0.000 0.000 0.270 57 S C 0.882 175.472 174.600 -0.017 0.000 1.209 57 S CA -0.870 57.427 58.200 0.161 0.000 0.988 57 S CB 1.291 64.559 63.200 0.114 0.000 1.006 57 S HN 0.715 nan 8.310 nan 0.000 0.558 58 K N 0.922 121.243 120.400 -0.130 0.000 2.211 58 K HA -0.142 4.178 4.320 0.000 0.000 0.204 58 K C 0.840 177.146 176.600 -0.490 0.000 1.047 58 K CA 1.501 57.605 56.287 -0.305 0.000 0.935 58 K CB -0.218 32.161 32.500 -0.201 0.000 0.728 58 K HN 0.609 nan 8.250 nan 0.000 0.452 59 D N -1.508 118.719 120.400 -0.287 0.000 2.319 59 D HA -0.113 4.527 4.640 0.000 0.000 0.230 59 D C -0.185 176.045 176.300 -0.115 0.000 1.094 59 D CA -0.132 53.739 54.000 -0.215 0.000 0.856 59 D CB -0.437 40.329 40.800 -0.057 0.000 0.915 59 D HN 0.383 nan 8.370 nan 0.000 0.517 60 W N -0.017 121.232 121.300 -0.084 0.000 1.828 60 W HA -0.293 4.367 4.660 0.000 0.000 0.253 60 W C 0.409 176.673 176.519 -0.424 0.000 1.019 60 W CA 0.484 57.636 57.345 -0.323 0.000 0.447 60 W CB -2.447 26.786 29.460 -0.378 0.000 2.033 60 W HN 0.201 nan 8.180 nan 0.000 1.268 61 S N 0.730 116.392 115.700 -0.063 0.000 2.580 61 S HA 0.610 5.080 4.470 0.000 0.000 0.274 61 S C -0.167 174.258 174.600 -0.291 0.000 1.329 61 S CA -0.629 57.491 58.200 -0.133 0.000 1.036 61 S CB 0.912 64.108 63.200 -0.006 0.000 0.919 61 S HN 0.066 nan 8.310 nan 0.000 0.515 62 F N 1.350 121.075 119.950 -0.375 0.000 2.370 62 F HA 0.589 5.116 4.527 0.000 0.000 0.319 62 F C 0.199 175.649 175.800 -0.585 0.000 1.129 62 F CA -0.613 57.048 58.000 -0.564 0.000 1.109 62 F CB 0.805 39.261 39.000 -0.906 0.000 1.262 62 F HN 0.770 nan 8.300 nan 0.000 0.534 63 Y N -0.700 119.569 120.300 -0.052 0.000 2.544 63 Y HA 0.821 5.371 4.550 0.000 0.000 0.342 63 Y C -2.098 173.947 175.900 0.242 0.000 1.062 63 Y CA -1.849 56.288 58.100 0.062 0.000 1.023 63 Y CB 1.094 39.584 38.460 0.050 0.000 1.308 63 Y HN 0.467 nan 8.280 nan 0.000 0.457 64 L N 3.691 125.197 121.223 0.472 0.000 2.472 64 L HA 0.531 4.871 4.340 0.000 0.000 0.260 64 L C -1.674 175.489 176.870 0.489 0.000 0.963 64 L CA -1.083 54.006 54.840 0.415 0.000 0.829 64 L CB 2.576 44.858 42.059 0.373 0.000 1.348 64 L HN 0.735 nan 8.230 nan 0.000 0.408 65 L N 2.263 123.753 121.223 0.446 0.000 2.280 65 L HA 0.533 4.873 4.340 0.000 0.000 0.287 65 L C -1.298 175.770 176.870 0.330 0.000 1.023 65 L CA 0.057 55.183 54.840 0.476 0.000 0.819 65 L CB 0.766 43.063 42.059 0.397 0.000 1.212 65 L HN 0.262 nan 8.230 nan 0.000 0.420 66 Y N 5.484 125.958 120.300 0.290 0.000 2.361 66 Y HA 0.622 5.172 4.550 0.000 0.000 0.332 66 Y C -0.556 175.453 175.900 0.182 0.000 1.101 66 Y CA -0.055 58.151 58.100 0.176 0.000 1.137 66 Y CB 1.400 39.894 38.460 0.056 0.000 1.207 66 Y HN 0.600 nan 8.280 nan 0.000 0.463 67 Y N -1.035 119.346 120.300 0.135 0.000 2.592 67 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 67 Y C -1.053 174.904 175.900 0.095 0.000 1.136 67 Y CA -1.269 56.866 58.100 0.059 0.000 1.042 67 Y CB 1.688 40.175 38.460 0.045 0.000 1.325 67 Y HN 0.535 nan 8.280 nan 0.000 0.457 68 T N 1.042 115.708 114.554 0.188 0.000 2.932 68 T HA 0.308 4.658 4.350 0.000 0.000 0.318 68 T C -1.587 173.095 174.700 -0.031 0.000 1.265 68 T CA -0.770 61.378 62.100 0.081 0.000 1.036 68 T CB 1.417 70.260 68.868 -0.042 0.000 1.209 68 T HN 0.778 nan 8.240 nan 0.000 0.484 69 E N 2.557 122.612 120.200 -0.240 0.000 2.392 69 E HA 0.444 4.794 4.350 0.000 0.000 0.264 69 E C -0.671 175.829 176.600 -0.166 0.000 1.024 69 E CA -0.022 56.015 56.400 -0.605 0.000 0.903 69 E CB 0.499 29.864 29.700 -0.559 0.000 0.963 69 E HN 0.450 nan 8.360 nan 0.000 0.432 70 F N -1.352 118.331 119.950 -0.446 0.000 2.668 70 F HA 0.422 4.950 4.527 0.000 0.000 0.309 70 F C -1.132 174.505 175.800 -0.271 0.000 1.117 70 F CA -1.393 56.403 58.000 -0.340 0.000 0.951 70 F CB 1.261 39.947 39.000 -0.522 0.000 1.323 70 F HN 0.039 nan 8.300 nan 0.000 0.451 71 T N 4.724 119.035 114.554 -0.405 0.000 2.963 71 T HA 0.429 4.779 4.350 0.000 0.000 0.343 71 T C -2.748 171.692 174.700 -0.433 0.000 1.146 71 T CA -1.097 60.742 62.100 -0.435 0.000 1.016 71 T CB 0.863 69.624 68.868 -0.178 0.000 1.046 71 T HN 0.441 nan 8.240 nan 0.000 0.496 72 P HA 0.243 nan 4.420 nan 0.000 0.271 72 P C -0.016 177.296 177.300 0.019 0.000 1.218 72 P CA -0.149 62.802 63.100 -0.249 0.000 0.780 72 P CB 0.779 32.359 31.700 -0.200 0.000 0.901 73 T N -2.566 112.097 114.554 0.181 0.000 2.724 73 T HA 0.252 4.602 4.350 0.000 0.000 0.274 73 T C 1.035 175.824 174.700 0.148 0.000 0.984 73 T CA -0.590 61.585 62.100 0.126 0.000 1.024 73 T CB 1.354 70.284 68.868 0.104 0.000 1.320 73 T HN 0.410 nan 8.240 nan 0.000 0.555 74 E N 0.418 120.674 120.200 0.094 0.000 2.072 74 E HA -0.131 4.219 4.350 0.000 0.000 0.191 74 E C 1.759 178.408 176.600 0.082 0.000 0.985 74 E CA 1.384 57.829 56.400 0.076 0.000 0.801 74 E CB -0.003 29.724 29.700 0.046 0.000 0.750 74 E HN 0.702 nan 8.360 nan 0.000 0.452 75 K N -0.459 119.988 120.400 0.079 0.000 2.348 75 K HA 0.118 4.438 4.320 0.000 0.000 0.194 75 K C 0.215 176.854 176.600 0.066 0.000 1.052 75 K CA -0.073 56.250 56.287 0.060 0.000 1.004 75 K CB 0.324 32.845 32.500 0.035 0.000 0.873 75 K HN -0.160 nan 8.250 nan 0.000 0.523 76 D N 2.958 123.415 120.400 0.094 0.000 2.458 76 D HA 0.033 4.673 4.640 0.000 0.000 0.243 76 D C -0.661 175.671 176.300 0.053 0.000 1.146 76 D CA 0.594 54.613 54.000 0.032 0.000 0.877 76 D CB 0.899 41.740 40.800 0.069 0.000 1.176 76 D HN 0.248 nan 8.370 nan 0.000 0.461 77 E N 1.458 121.593 120.200 -0.108 0.000 2.175 77 E HA 0.308 4.659 4.350 0.000 0.000 0.278 77 E C -0.802 175.677 176.600 -0.202 0.000 0.969 77 E CA -0.602 55.792 56.400 -0.010 0.000 0.796 77 E CB 1.164 30.865 29.700 0.002 0.000 1.104 77 E HN 0.335 nan 8.360 nan 0.000 0.395 78 Y N 0.624 121.101 120.300 0.294 0.000 2.524 78 Y HA 0.703 5.253 4.550 0.000 0.000 0.344 78 Y C 0.113 176.124 175.900 0.185 0.000 1.012 78 Y CA -0.691 57.532 58.100 0.204 0.000 1.068 78 Y CB 2.220 40.765 38.460 0.141 0.000 1.249 78 Y HN 0.573 nan 8.280 nan 0.000 0.468 79 A N 0.532 123.493 122.820 0.234 0.000 2.599 79 A HA 0.678 4.998 4.320 0.000 0.000 0.290 79 A C -1.894 175.738 177.584 0.079 0.000 1.101 79 A CA -0.747 51.383 52.037 0.155 0.000 0.674 79 A CB 1.131 20.190 19.000 0.098 0.000 1.277 79 A HN 0.836 nan 8.150 nan 0.000 0.419 80 c N 0.727 119.359 118.600 0.054 0.000 2.408 80 c HA 0.850 5.420 4.570 0.000 0.000 0.321 80 c C -0.075 174.000 174.090 -0.025 0.000 1.245 80 c CA -0.465 55.862 56.329 -0.004 0.000 1.523 80 c CB 0.515 43.025 42.510 -0.000 0.000 2.178 80 c HN 0.911 nan 8.230 nan 0.000 0.488 81 R N 4.700 125.161 120.500 -0.066 0.000 2.393 81 R HA 0.774 5.115 4.340 0.000 0.000 0.315 81 R C -1.756 174.471 176.300 -0.122 0.000 0.952 81 R CA -0.331 55.726 56.100 -0.071 0.000 0.842 81 R CB 1.394 31.659 30.300 -0.058 0.000 1.163 81 R HN 0.656 nan 8.270 nan 0.000 0.450 82 V N 4.333 124.180 119.914 -0.111 0.000 2.540 82 V HA 0.404 4.524 4.120 0.000 0.000 0.302 82 V C -0.644 175.385 176.094 -0.107 0.000 1.035 82 V CA -0.964 61.244 62.300 -0.152 0.000 0.873 82 V CB 1.791 33.517 31.823 -0.163 0.000 0.992 82 V HN 0.739 nan 8.190 nan 0.000 0.428 83 N N 2.269 120.901 118.700 -0.112 0.000 2.272 83 N HA 0.575 5.315 4.740 0.000 0.000 0.305 83 N C -1.278 174.221 175.510 -0.018 0.000 1.103 83 N CA -0.433 52.583 53.050 -0.058 0.000 0.791 83 N CB 1.825 40.277 38.487 -0.059 0.000 1.356 83 N HN 0.920 nan 8.380 nan 0.000 0.486 84 H N 1.054 120.059 119.070 -0.108 0.000 3.042 84 H HA 0.183 4.739 4.556 0.000 0.000 0.346 84 H C 0.347 175.651 175.328 -0.039 0.000 1.294 84 H CA -0.502 55.489 56.048 -0.095 0.000 1.141 84 H CB 1.248 30.942 29.762 -0.112 0.000 1.872 84 H HN 0.210 nan 8.280 nan 0.000 0.541 85 V N 1.363 120.964 119.914 -0.522 0.000 2.453 85 V HA -0.251 3.869 4.120 0.000 0.000 0.252 85 V C 2.387 178.444 176.094 -0.063 0.000 1.068 85 V CA 2.471 64.618 62.300 -0.254 0.000 1.070 85 V CB -1.492 30.173 31.823 -0.264 0.000 0.664 85 V HN 0.866 nan 8.190 nan 0.000 0.461 86 T N -1.995 112.613 114.554 0.091 0.000 3.072 86 T HA 0.120 4.471 4.350 0.000 0.000 0.266 86 T C 0.529 175.296 174.700 0.111 0.000 1.127 86 T CA 0.504 62.706 62.100 0.171 0.000 1.107 86 T CB -0.483 68.572 68.868 0.311 0.000 0.910 86 T HN 0.363 nan 8.240 nan 0.000 0.513 87 L N 2.332 123.608 121.223 0.089 0.000 2.296 87 L HA 0.393 4.733 4.340 0.000 0.000 0.286 87 L C 1.580 178.463 176.870 0.021 0.000 1.023 87 L CA -0.677 54.194 54.840 0.051 0.000 0.812 87 L CB 1.784 43.871 42.059 0.047 0.000 1.223 87 L HN 0.176 nan 8.230 nan 0.000 0.421 88 S N 1.873 117.583 115.700 0.017 0.000 2.402 88 S HA -0.080 4.390 4.470 0.000 0.000 0.229 88 S C 0.469 175.069 174.600 -0.000 0.000 1.021 88 S CA 0.308 58.512 58.200 0.006 0.000 0.974 88 S CB -0.115 63.090 63.200 0.008 0.000 0.800 88 S HN 0.748 nan 8.310 nan 0.000 0.484 89 Q N -0.196 119.605 119.800 0.000 0.000 2.456 89 Q HA 0.652 4.992 4.340 0.000 0.000 0.284 89 Q C -3.446 172.549 176.000 -0.009 0.000 1.061 89 Q CA -2.782 53.017 55.803 -0.006 0.000 0.799 89 Q CB 0.625 29.360 28.738 -0.005 0.000 1.445 89 Q HN -0.061 nan 8.270 nan 0.000 0.411 90 P HA -0.034 nan 4.420 nan 0.000 0.265 90 P C -1.167 176.121 177.300 -0.019 0.000 1.187 90 P CA 0.063 63.148 63.100 -0.026 0.000 0.766 90 P CB 0.457 32.136 31.700 -0.034 0.000 0.820 91 K N 3.190 123.576 120.400 -0.024 0.000 2.183 91 K HA 0.457 4.777 4.320 0.000 0.000 0.274 91 K C -0.718 175.872 176.600 -0.016 0.000 1.009 91 K CA -0.514 55.764 56.287 -0.014 0.000 0.888 91 K CB 0.402 32.894 32.500 -0.012 0.000 1.078 91 K HN 0.392 nan 8.250 nan 0.000 0.459 92 I N 4.518 125.087 120.570 -0.002 0.000 2.378 92 I HA 0.252 4.422 4.170 0.000 0.000 0.291 92 I C -0.873 175.260 176.117 0.027 0.000 0.992 92 I CA -1.145 60.159 61.300 0.007 0.000 1.154 92 I CB 1.946 39.951 38.000 0.008 0.000 1.315 92 I HN 0.251 nan 8.210 nan 0.000 0.448 93 V N 6.628 126.567 119.914 0.042 0.000 2.444 93 V HA 0.310 4.431 4.120 0.000 0.000 0.294 93 V C 0.029 176.186 176.094 0.104 0.000 1.022 93 V CA -0.948 61.393 62.300 0.069 0.000 0.850 93 V CB 1.631 33.501 31.823 0.077 0.000 0.992 93 V HN 0.633 nan 8.190 nan 0.000 0.426 94 K N 3.293 123.759 120.400 0.110 0.000 2.298 94 K HA 0.176 4.497 4.320 0.000 0.000 0.280 94 K C -0.461 176.275 176.600 0.226 0.000 1.032 94 K CA -0.464 55.912 56.287 0.150 0.000 0.958 94 K CB 1.126 33.686 32.500 0.099 0.000 0.978 94 K HN 0.680 nan 8.250 nan 0.000 0.472 95 W N 4.509 125.871 121.300 0.103 0.000 2.381 95 W HA -0.012 4.648 4.660 0.001 0.000 0.321 95 W C -0.411 176.185 176.519 0.128 0.000 1.407 95 W CA 0.061 57.478 57.345 0.121 0.000 1.274 95 W CB 0.256 29.800 29.460 0.140 0.000 1.310 95 W HN 0.433 nan 8.180 nan 0.000 0.551 96 D N 6.073 126.276 120.400 -0.328 0.000 2.440 96 D HA 0.120 4.760 4.640 0.000 0.000 0.239 96 D C 1.318 177.219 176.300 -0.665 0.000 1.084 96 D CA -0.529 53.197 54.000 -0.458 0.000 0.843 96 D CB 1.062 41.770 40.800 -0.153 0.000 1.097 96 D HN 0.660 nan 8.370 nan 0.000 0.531 97 R N 2.957 122.892 120.500 -0.941 0.000 2.303 97 R HA -0.092 4.248 4.340 0.000 0.000 0.225 97 R C -0.501 175.722 176.300 -0.129 0.000 1.114 97 R CA 1.012 56.758 56.100 -0.590 0.000 1.007 97 R CB 0.154 30.114 30.300 -0.566 0.000 0.861 97 R HN 0.272 nan 8.270 nan 0.000 0.471 98 D N 0.126 120.450 120.400 -0.126 0.000 2.368 98 D HA 0.200 4.840 4.640 0.000 0.000 0.218 98 D C 0.244 176.544 176.300 0.001 0.000 1.112 98 D CA 0.242 54.222 54.000 -0.034 0.000 0.834 98 D CB 0.437 41.211 40.800 -0.044 0.000 0.953 98 D HN 0.275 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.615 119.600 0.025 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.626 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411