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 2hjl_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 0.051 0.000 1.063 1 I CA 0.000 61.316 61.300 0.027 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 3.480 123.334 119.800 0.090 0.000 2.354 2 Q HA 0.448 4.788 4.340 -0.000 0.000 0.244 2 Q C -0.577 175.534 176.000 0.184 0.000 0.969 2 Q CA 0.075 55.978 55.803 0.166 0.000 0.885 2 Q CB 1.074 29.915 28.738 0.171 0.000 1.241 2 Q HN 0.180 nan 8.270 nan 0.000 0.461 3 R N 0.600 121.260 120.500 0.267 0.000 2.480 3 R HA 0.316 4.656 4.340 -0.000 0.000 0.306 3 R C -0.631 175.806 176.300 0.227 0.000 0.958 3 R CA -0.444 55.785 56.100 0.215 0.000 0.861 3 R CB 1.957 32.367 30.300 0.184 0.000 1.171 3 R HN 0.447 nan 8.270 nan 0.000 0.445 4 T N 4.054 118.698 114.554 0.150 0.000 2.897 4 T HA 0.287 4.637 4.350 -0.000 0.000 0.294 4 T C -2.153 172.565 174.700 0.030 0.000 1.004 4 T CA -1.752 60.399 62.100 0.085 0.000 1.106 4 T CB 0.744 69.667 68.868 0.092 0.000 0.949 4 T HN 0.330 nan 8.240 nan 0.000 0.520 5 P HA 0.211 nan 4.420 nan 0.000 0.271 5 P C -0.746 176.563 177.300 0.015 0.000 1.216 5 P CA -0.266 62.821 63.100 -0.022 0.000 0.776 5 P CB 0.567 32.099 31.700 -0.280 0.000 0.881 6 K N 2.626 123.063 120.400 0.062 0.000 2.185 6 K HA 0.499 4.819 4.320 -0.000 0.000 0.271 6 K C -0.027 176.596 176.600 0.038 0.000 1.013 6 K CA -0.540 55.778 56.287 0.051 0.000 0.943 6 K CB 0.686 33.225 32.500 0.065 0.000 0.998 6 K HN 0.405 nan 8.250 nan 0.000 0.468 7 I N 2.679 123.285 120.570 0.059 0.000 2.512 7 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 7 I C -0.624 175.584 176.117 0.151 0.000 1.069 7 I CA -0.550 60.799 61.300 0.082 0.000 1.056 7 I CB 1.649 39.676 38.000 0.044 0.000 1.229 7 I HN 0.579 nan 8.210 nan 0.000 0.429 8 Q N 4.707 124.659 119.800 0.253 0.000 2.333 8 Q HA 0.692 5.032 4.340 -0.000 0.000 0.267 8 Q C -1.070 175.210 176.000 0.466 0.000 1.012 8 Q CA -0.811 55.198 55.803 0.342 0.000 0.824 8 Q CB 3.523 32.462 28.738 0.335 0.000 1.290 8 Q HN 0.409 nan 8.270 nan 0.000 0.449 9 V N 3.751 123.922 119.914 0.428 0.000 2.448 9 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 9 V C -0.977 175.455 176.094 0.565 0.000 1.025 9 V CA -0.675 61.841 62.300 0.360 0.000 0.859 9 V CB 0.359 32.344 31.823 0.272 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.431 10 Y N 1.638 122.059 120.300 0.201 0.000 2.779 10 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 10 Y C -0.468 175.460 175.900 0.047 0.000 1.252 10 Y CA -1.209 57.057 58.100 0.278 0.000 1.072 10 Y CB 0.916 39.502 38.460 0.210 0.000 1.343 10 Y HN 0.558 nan 8.280 nan 0.000 0.450 11 S N 0.515 116.389 115.700 0.290 0.000 2.578 11 S HA 0.493 4.963 4.470 -0.000 0.000 0.301 11 S C 0.612 175.304 174.600 0.153 0.000 1.091 11 S CA -0.591 57.672 58.200 0.105 0.000 1.032 11 S CB 2.371 65.758 63.200 0.311 0.000 1.064 11 S HN 1.028 nan 8.310 nan 0.000 0.508 12 R N 0.529 121.039 120.500 0.017 0.000 2.081 12 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 12 R C 0.071 176.229 176.300 -0.236 0.000 1.131 12 R CA 1.260 57.262 56.100 -0.163 0.000 0.960 12 R CB -0.171 29.916 30.300 -0.354 0.000 0.856 12 R HN 0.774 nan 8.270 nan 0.000 0.436 13 H N -0.497 118.678 119.070 0.176 0.000 2.670 13 H HA 0.344 4.900 4.556 -0.000 0.000 0.361 13 H C -2.347 173.086 175.328 0.174 0.000 1.169 13 H CA -2.954 53.181 56.048 0.144 0.000 1.198 13 H CB 1.135 30.967 29.762 0.116 0.000 1.700 13 H HN 0.017 nan 8.280 nan 0.000 0.542 14 P HA 0.004 nan 4.420 nan 0.000 0.262 14 P C -0.494 176.942 177.300 0.227 0.000 1.182 14 P CA 0.098 63.332 63.100 0.223 0.000 0.761 14 P CB 0.317 32.108 31.700 0.152 0.000 0.795 15 A N 3.728 126.711 122.820 0.271 0.000 2.450 15 A HA 0.168 4.488 4.320 -0.000 0.000 0.255 15 A C 0.172 177.843 177.584 0.145 0.000 1.096 15 A CA 0.061 52.256 52.037 0.263 0.000 0.778 15 A CB -0.128 19.159 19.000 0.478 0.000 1.031 15 A HN 0.531 nan 8.150 nan 0.000 0.494 16 E N 2.468 122.717 120.200 0.082 0.000 2.216 16 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 16 E C -0.987 175.620 176.600 0.012 0.000 0.880 16 E CA -0.997 55.428 56.400 0.041 0.000 0.765 16 E CB 1.176 30.887 29.700 0.019 0.000 1.174 16 E HN 0.701 nan 8.360 nan 0.000 0.417 17 N N 1.151 119.867 118.700 0.026 0.000 2.357 17 N HA -0.013 4.727 4.740 -0.000 0.000 0.257 17 N C 1.085 176.587 175.510 -0.014 0.000 1.250 17 N CA 1.389 54.448 53.050 0.014 0.000 0.862 17 N CB 0.836 39.343 38.487 0.034 0.000 1.066 17 N HN 0.929 nan 8.380 nan 0.000 0.468 18 G N 0.861 109.639 108.800 -0.037 0.000 2.179 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 18 G C -0.092 174.770 174.900 -0.062 0.000 0.977 18 G CA 0.197 45.272 45.100 -0.043 0.000 0.641 18 G HN 0.493 nan 8.290 nan 0.000 0.533 19 K N 0.879 121.229 120.400 -0.083 0.000 2.274 19 K HA 0.551 4.871 4.320 -0.000 0.000 0.262 19 K C 0.128 176.645 176.600 -0.137 0.000 0.961 19 K CA -0.440 55.798 56.287 -0.083 0.000 0.833 19 K CB 1.757 34.226 32.500 -0.052 0.000 1.102 19 K HN 0.130 nan 8.250 nan 0.000 0.436 20 S N 2.580 118.210 115.700 -0.117 0.000 2.549 20 S HA 0.094 4.564 4.470 -0.000 0.000 0.286 20 S C 0.031 174.575 174.600 -0.094 0.000 1.314 20 S CA 0.104 58.216 58.200 -0.147 0.000 1.062 20 S CB 0.073 63.208 63.200 -0.107 0.000 0.865 20 S HN 0.623 nan 8.310 nan 0.000 0.498 21 N N 1.671 120.288 118.700 -0.138 0.000 3.243 21 N HA 0.483 5.223 4.740 -0.000 0.000 0.280 21 N C -2.030 173.526 175.510 0.075 0.000 1.545 21 N CA -0.593 52.510 53.050 0.088 0.000 0.854 21 N CB 0.825 39.324 38.487 0.020 0.000 1.612 21 N HN 0.506 nan 8.380 nan 0.000 0.577 22 F N 0.910 120.986 119.950 0.210 0.000 2.507 22 F HA 0.481 5.008 4.527 -0.000 0.000 0.325 22 F C 0.007 175.700 175.800 -0.179 0.000 1.116 22 F CA -0.841 57.202 58.000 0.072 0.000 0.930 22 F CB 1.646 40.628 39.000 -0.030 0.000 1.146 22 F HN 0.214 nan 8.300 nan 0.000 0.447 23 L N 5.073 126.000 121.223 -0.492 0.000 2.276 23 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 23 L C -0.873 175.714 176.870 -0.473 0.000 1.061 23 L CA -0.141 54.096 54.840 -1.004 0.000 0.807 23 L CB 0.223 41.265 42.059 -1.695 0.000 1.177 23 L HN 0.453 nan 8.230 nan 0.000 0.429 24 N N 3.742 122.114 118.700 -0.547 0.000 2.362 24 N HA 0.405 5.145 4.740 -0.000 0.000 0.298 24 N C -1.432 173.845 175.510 -0.389 0.000 1.048 24 N CA -0.334 52.431 53.050 -0.475 0.000 0.858 24 N CB 1.859 39.771 38.487 -0.958 0.000 1.218 24 N HN 0.633 nan 8.380 nan 0.000 0.488 25 c N 3.627 122.188 118.600 -0.064 0.000 2.344 25 c HA 0.432 5.002 4.570 -0.000 0.000 0.326 25 c C -1.018 173.254 174.090 0.302 0.000 1.201 25 c CA -0.765 55.620 56.329 0.093 0.000 1.410 25 c CB -1.249 41.294 42.510 0.054 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.824 127.282 120.300 0.265 0.000 2.353 26 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 26 Y C -0.088 175.983 175.900 0.285 0.000 0.972 26 Y CA -0.625 57.673 58.100 0.330 0.000 1.157 26 Y CB 1.204 39.917 38.460 0.421 0.000 1.157 26 Y HN 0.670 nan 8.280 nan 0.000 0.495 27 V N 3.834 123.717 119.914 -0.052 0.000 2.435 27 V HA 0.927 5.047 4.120 -0.000 0.000 0.290 27 V C -0.455 175.622 176.094 -0.029 0.000 1.030 27 V CA -0.194 62.077 62.300 -0.048 0.000 0.881 27 V CB 0.751 32.547 31.823 -0.046 0.000 0.983 27 V HN 0.847 nan 8.190 nan 0.000 0.445 28 S N 1.992 117.715 115.700 0.039 0.000 2.638 28 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 28 S C 0.630 175.349 174.600 0.198 0.000 1.157 28 S CA 0.053 58.295 58.200 0.070 0.000 0.826 28 S CB 1.227 64.291 63.200 -0.227 0.000 1.139 28 S HN 2.623 nan 8.310 nan 0.000 0.474 29 G N 0.270 109.126 108.800 0.094 0.000 2.155 29 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 29 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 29 G C -0.194 174.785 174.900 0.132 0.000 0.983 29 G CA 0.647 45.799 45.100 0.087 0.000 0.676 29 G HN 1.696 nan 8.290 nan 0.000 0.528 30 F N -0.499 119.496 119.950 0.075 0.000 2.432 30 F HA 0.900 5.427 4.527 -0.000 0.000 0.329 30 F C 0.061 176.032 175.800 0.284 0.000 1.076 30 F CA -1.845 56.175 58.000 0.033 0.000 1.018 30 F CB 1.416 40.247 39.000 -0.282 0.000 1.201 30 F HN 0.182 nan 8.300 nan 0.000 0.489 31 H N 1.933 121.244 119.070 0.402 0.000 3.129 31 H HA 0.316 4.872 4.556 -0.000 0.000 0.342 31 H C -3.036 172.578 175.328 0.477 0.000 1.092 31 H CA -1.503 54.809 56.048 0.441 0.000 1.310 31 H CB 3.030 32.914 29.762 0.203 0.000 1.932 31 H HN 0.505 nan 8.280 nan 0.000 0.507 32 P HA 0.048 nan 4.420 nan 0.000 0.293 32 P C 0.600 178.029 177.300 0.215 0.000 1.298 32 P CA -0.106 63.082 63.100 0.147 0.000 0.757 32 P CB 0.897 32.656 31.700 0.098 0.000 1.262 33 S N -2.737 112.831 115.700 -0.219 0.000 2.470 33 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 33 S C 0.471 175.063 174.600 -0.013 0.000 1.006 33 S CA 0.157 58.073 58.200 -0.474 0.000 0.934 33 S CB -0.811 61.614 63.200 -1.292 0.000 0.778 33 S HN 0.292 nan 8.310 nan 0.000 0.517 34 D N 1.618 122.011 120.400 -0.013 0.000 2.417 34 D HA 0.509 5.149 4.640 -0.000 0.000 0.250 34 D C -0.589 175.738 176.300 0.045 0.000 1.166 34 D CA 0.469 54.461 54.000 -0.013 0.000 0.881 34 D CB 0.709 41.476 40.800 -0.055 0.000 1.164 34 D HN 0.389 nan 8.370 nan 0.000 0.467 35 I N 1.042 121.599 120.570 -0.021 0.000 2.787 35 I HA 0.154 4.324 4.170 -0.000 0.000 0.294 35 I C -1.358 174.683 176.117 -0.126 0.000 1.365 35 I CA -0.667 60.572 61.300 -0.101 0.000 1.029 35 I CB 1.986 39.764 38.000 -0.371 0.000 1.313 35 I HN 0.185 nan 8.210 nan 0.000 0.431 36 E N 7.032 127.139 120.200 -0.155 0.000 2.145 36 E HA 0.603 4.953 4.350 -0.000 0.000 0.270 36 E C -2.047 174.387 176.600 -0.277 0.000 0.906 36 E CA -0.554 55.747 56.400 -0.165 0.000 0.761 36 E CB 1.885 31.519 29.700 -0.109 0.000 1.116 36 E HN 0.403 nan 8.360 nan 0.000 0.408 37 V N 4.504 124.166 119.914 -0.420 0.000 2.531 37 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 37 V C -0.785 175.063 176.094 -0.411 0.000 1.034 37 V CA -0.923 61.015 62.300 -0.603 0.000 0.865 37 V CB 1.903 32.896 31.823 -1.383 0.000 0.995 37 V HN 0.730 nan 8.190 nan 0.000 0.424 38 D N 3.757 124.008 120.400 -0.248 0.000 2.350 38 D HA 0.617 5.257 4.640 -0.000 0.000 0.245 38 D C -0.605 175.634 176.300 -0.103 0.000 1.036 38 D CA -0.273 53.648 54.000 -0.133 0.000 0.848 38 D CB 2.620 43.371 40.800 -0.082 0.000 1.307 38 D HN 0.314 nan 8.370 nan 0.000 0.469 39 L N 1.858 123.049 121.223 -0.055 0.000 2.309 39 L HA 0.499 4.839 4.340 -0.000 0.000 0.282 39 L C -0.292 176.582 176.870 0.007 0.000 1.036 39 L CA -0.741 54.083 54.840 -0.026 0.000 0.806 39 L CB 0.977 43.016 42.059 -0.032 0.000 1.220 39 L HN 0.113 nan 8.230 nan 0.000 0.429 40 L N 3.475 124.718 121.223 0.033 0.000 2.346 40 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 40 L C -0.346 176.540 176.870 0.028 0.000 1.006 40 L CA -0.648 54.206 54.840 0.023 0.000 0.817 40 L CB 1.999 44.059 42.059 0.002 0.000 1.272 40 L HN 0.516 nan 8.230 nan 0.000 0.421 41 K N 3.357 123.732 120.400 -0.042 0.000 2.394 41 K HA 0.278 4.598 4.320 -0.000 0.000 0.260 41 K C -0.416 176.068 176.600 -0.194 0.000 0.967 41 K CA -0.491 55.649 56.287 -0.245 0.000 0.855 41 K CB 0.633 33.060 32.500 -0.122 0.000 1.101 41 K HN 0.647 nan 8.250 nan 0.000 0.433 42 N N 3.469 122.028 118.700 -0.236 0.000 2.705 42 N HA -0.226 4.514 4.740 -0.000 0.000 0.255 42 N C 0.549 176.017 175.510 -0.069 0.000 1.008 42 N CA 1.450 54.425 53.050 -0.126 0.000 0.742 42 N CB -1.183 37.239 38.487 -0.108 0.000 0.906 42 N HN 1.121 nan 8.380 nan 0.000 0.541 43 G N -1.356 107.411 108.800 -0.054 0.000 2.234 43 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 43 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 43 G C -0.062 174.823 174.900 -0.026 0.000 0.987 43 G CA 0.910 45.992 45.100 -0.030 0.000 0.625 43 G HN 0.653 nan 8.290 nan 0.000 0.532 44 E N 0.163 120.344 120.200 -0.031 0.000 2.202 44 E HA 0.634 4.984 4.350 -0.000 0.000 0.272 44 E C 0.509 177.101 176.600 -0.012 0.000 0.951 44 E CA -1.142 55.246 56.400 -0.020 0.000 0.813 44 E CB 0.589 30.278 29.700 -0.018 0.000 1.151 44 E HN 0.342 nan 8.360 nan 0.000 0.398 45 R N 4.262 124.757 120.500 -0.009 0.000 2.421 45 R HA 0.144 4.484 4.340 -0.000 0.000 0.305 45 R C -0.272 176.031 176.300 0.006 0.000 1.039 45 R CA -0.144 55.953 56.100 -0.005 0.000 1.003 45 R CB 0.066 30.361 30.300 -0.009 0.000 0.959 45 R HN 0.584 nan 8.270 nan 0.000 0.427 46 I N 4.809 125.388 120.570 0.015 0.000 2.496 46 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 46 I C 1.286 177.410 176.117 0.011 0.000 1.080 46 I CA 0.211 61.525 61.300 0.023 0.000 1.404 46 I CB 1.340 39.363 38.000 0.039 0.000 1.403 46 I HN 0.748 nan 8.210 nan 0.000 0.539 47 E N 4.572 124.777 120.200 0.009 0.000 2.076 47 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 47 E C 0.350 176.950 176.600 -0.001 0.000 0.979 47 E CA 0.764 57.167 56.400 0.005 0.000 0.807 47 E CB 0.207 29.910 29.700 0.004 0.000 0.761 47 E HN 0.424 nan 8.360 nan 0.000 0.454 48 K N 1.625 122.021 120.400 -0.006 0.000 2.142 48 K HA 0.232 4.552 4.320 -0.000 0.000 0.250 48 K C -0.716 175.859 176.600 -0.042 0.000 1.148 48 K CA -0.194 56.080 56.287 -0.021 0.000 1.040 48 K CB 0.346 32.837 32.500 -0.016 0.000 1.569 48 K HN -0.173 nan 8.250 nan 0.000 0.361 49 V N 2.343 122.230 119.914 -0.046 0.000 2.487 49 V HA 0.294 4.414 4.120 -0.000 0.000 0.298 49 V C 0.006 176.010 176.094 -0.150 0.000 1.028 49 V CA -0.776 61.479 62.300 -0.074 0.000 0.860 49 V CB 1.731 33.569 31.823 0.026 0.000 0.991 49 V HN 0.579 nan 8.190 nan 0.000 0.427 50 E N 2.718 122.662 120.200 -0.426 0.000 2.232 50 E HA 0.688 5.038 4.350 -0.000 0.000 0.264 50 E C -1.276 174.940 176.600 -0.639 0.000 0.973 50 E CA -0.706 55.336 56.400 -0.597 0.000 0.849 50 E CB 2.368 31.601 29.700 -0.779 0.000 1.198 50 E HN 0.965 nan 8.360 nan 0.000 0.407 51 H N -2.535 116.271 119.070 -0.441 0.000 2.980 51 H HA 0.404 4.960 4.556 -0.000 0.000 0.367 51 H C -0.728 174.545 175.328 -0.092 0.000 1.206 51 H CA -1.010 54.795 56.048 -0.405 0.000 1.126 51 H CB 0.753 29.883 29.762 -1.053 0.000 1.838 51 H HN 0.400 nan 8.280 nan 0.000 0.552 52 S N 0.489 116.292 115.700 0.173 0.000 2.608 52 S HA 0.140 4.610 4.470 -0.000 0.000 0.261 52 S C -0.318 174.383 174.600 0.168 0.000 1.314 52 S CA -0.743 57.554 58.200 0.160 0.000 0.992 52 S CB 0.409 63.723 63.200 0.189 0.000 0.935 52 S HN 0.667 nan 8.310 nan 0.000 0.564 53 D N 0.845 121.300 120.400 0.092 0.000 2.350 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 53 D C 0.085 176.411 176.300 0.043 0.000 1.119 53 D CA -0.361 53.681 54.000 0.070 0.000 0.886 53 D CB 0.534 41.352 40.800 0.030 0.000 1.195 53 D HN 0.494 nan 8.370 nan 0.000 0.437 54 L N 2.181 123.429 121.223 0.042 0.000 2.601 54 L HA 0.004 4.344 4.340 -0.000 0.000 0.277 54 L C -0.272 176.582 176.870 -0.027 0.000 1.219 54 L CA 1.018 55.864 54.840 0.010 0.000 0.915 54 L CB -0.108 41.953 42.059 0.004 0.000 1.160 54 L HN 0.232 nan 8.230 nan 0.000 0.494 55 S N 4.098 119.684 115.700 -0.190 0.000 2.697 55 S HA 0.845 5.315 4.470 -0.000 0.000 0.289 55 S C -1.033 173.317 174.600 -0.416 0.000 1.149 55 S CA -0.402 57.553 58.200 -0.408 0.000 0.850 55 S CB 1.698 64.502 63.200 -0.661 0.000 1.151 55 S HN 0.532 nan 8.310 nan 0.000 0.491 56 F N -1.281 118.487 119.950 -0.303 0.000 2.643 56 F HA 0.851 5.378 4.527 -0.000 0.000 0.314 56 F C -0.250 175.588 175.800 0.063 0.000 1.096 56 F CA -0.973 56.909 58.000 -0.196 0.000 0.953 56 F CB 0.627 39.432 39.000 -0.325 0.000 1.345 56 F HN 0.411 nan 8.300 nan 0.000 0.468 57 S N 0.419 116.322 115.700 0.340 0.000 2.681 57 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 57 S C 0.878 175.482 174.600 0.006 0.000 1.209 57 S CA -0.866 57.442 58.200 0.180 0.000 0.988 57 S CB 1.216 64.491 63.200 0.125 0.000 1.006 57 S HN 0.705 nan 8.310 nan 0.000 0.558 58 K N 0.914 121.243 120.400 -0.119 0.000 2.281 58 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 58 K C 0.809 177.100 176.600 -0.514 0.000 1.046 58 K CA 1.431 57.535 56.287 -0.304 0.000 0.938 58 K CB -0.201 32.174 32.500 -0.208 0.000 0.737 58 K HN 0.600 nan 8.250 nan 0.000 0.458 59 D N -1.481 118.730 120.400 -0.315 0.000 2.325 59 D HA -0.107 4.533 4.640 -0.000 0.000 0.225 59 D C -0.173 176.029 176.300 -0.163 0.000 1.096 59 D CA -0.168 53.673 54.000 -0.264 0.000 0.844 59 D CB -0.432 40.319 40.800 -0.082 0.000 0.925 59 D HN 0.381 nan 8.370 nan 0.000 0.513 60 W N 0.019 121.263 121.300 -0.093 0.000 1.628 60 W HA -0.294 4.366 4.660 -0.000 0.000 0.245 60 W C 0.435 176.703 176.519 -0.419 0.000 0.995 60 W CA 0.432 57.580 57.345 -0.329 0.000 0.424 60 W CB -2.447 26.784 29.460 -0.382 0.000 2.004 60 W HN 0.198 nan 8.180 nan 0.000 1.271 61 S N 0.886 116.549 115.700 -0.062 0.000 2.576 61 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 61 S C -0.140 174.278 174.600 -0.302 0.000 1.339 61 S CA -0.566 57.547 58.200 -0.145 0.000 1.039 61 S CB 0.758 63.948 63.200 -0.018 0.000 0.902 61 S HN 0.069 nan 8.310 nan 0.000 0.516 62 F N 1.715 121.438 119.950 -0.378 0.000 2.380 62 F HA 0.546 5.073 4.527 -0.000 0.000 0.325 62 F C 0.287 175.754 175.800 -0.557 0.000 1.136 62 F CA -0.573 57.085 58.000 -0.571 0.000 1.171 62 F CB 0.678 39.112 39.000 -0.943 0.000 1.230 62 F HN 0.759 nan 8.300 nan 0.000 0.554 63 Y N -0.522 119.768 120.300 -0.016 0.000 2.534 63 Y HA 0.834 5.384 4.550 -0.000 0.000 0.345 63 Y C -2.036 174.015 175.900 0.251 0.000 1.031 63 Y CA -1.903 56.248 58.100 0.086 0.000 1.022 63 Y CB 1.152 39.658 38.460 0.077 0.000 1.292 63 Y HN 0.463 nan 8.280 nan 0.000 0.459 64 L N 3.752 125.260 121.223 0.476 0.000 2.472 64 L HA 0.506 4.846 4.340 -0.000 0.000 0.260 64 L C -1.626 175.540 176.870 0.493 0.000 0.963 64 L CA -1.043 54.041 54.840 0.406 0.000 0.829 64 L CB 2.555 44.818 42.059 0.340 0.000 1.348 64 L HN 0.752 nan 8.230 nan 0.000 0.408 65 L N 2.502 123.991 121.223 0.444 0.000 2.287 65 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 65 L C -1.332 175.733 176.870 0.324 0.000 1.022 65 L CA 0.114 55.233 54.840 0.465 0.000 0.814 65 L CB 0.770 43.054 42.059 0.374 0.000 1.217 65 L HN 0.270 nan 8.230 nan 0.000 0.420 66 Y N 5.498 125.969 120.300 0.286 0.000 2.342 66 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 66 Y C -0.606 175.408 175.900 0.189 0.000 1.067 66 Y CA -0.140 58.073 58.100 0.188 0.000 1.128 66 Y CB 1.401 39.903 38.460 0.069 0.000 1.200 66 Y HN 0.595 nan 8.280 nan 0.000 0.464 67 Y N -0.863 119.510 120.300 0.122 0.000 2.581 67 Y HA 0.770 5.320 4.550 -0.000 0.000 0.337 67 Y C -0.999 174.949 175.900 0.080 0.000 1.108 67 Y CA -1.319 56.811 58.100 0.049 0.000 1.033 67 Y CB 1.764 40.246 38.460 0.036 0.000 1.318 67 Y HN 0.519 nan 8.280 nan 0.000 0.459 68 T N 1.140 115.780 114.554 0.143 0.000 2.932 68 T HA 0.315 4.665 4.350 -0.000 0.000 0.318 68 T C -1.544 173.130 174.700 -0.043 0.000 1.265 68 T CA -0.750 61.370 62.100 0.035 0.000 1.036 68 T CB 1.431 70.261 68.868 -0.064 0.000 1.209 68 T HN 0.778 nan 8.240 nan 0.000 0.484 69 E N 2.515 122.591 120.200 -0.207 0.000 2.373 69 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 69 E C -0.706 175.821 176.600 -0.122 0.000 1.032 69 E CA -0.109 55.999 56.400 -0.488 0.000 0.889 69 E CB 0.628 30.017 29.700 -0.518 0.000 0.984 69 E HN 0.453 nan 8.360 nan 0.000 0.425 70 F N -1.321 118.386 119.950 -0.405 0.000 2.668 70 F HA 0.459 4.986 4.527 -0.000 0.000 0.309 70 F C -1.143 174.502 175.800 -0.259 0.000 1.117 70 F CA -1.410 56.395 58.000 -0.325 0.000 0.951 70 F CB 1.247 39.931 39.000 -0.527 0.000 1.323 70 F HN 0.040 nan 8.300 nan 0.000 0.451 71 T N 4.452 118.755 114.554 -0.417 0.000 2.912 71 T HA 0.450 4.800 4.350 -0.000 0.000 0.326 71 T C -2.782 171.638 174.700 -0.466 0.000 1.080 71 T CA -1.083 60.746 62.100 -0.452 0.000 1.000 71 T CB 1.109 69.866 68.868 -0.185 0.000 1.008 71 T HN 0.452 nan 8.240 nan 0.000 0.473 72 P HA 0.290 nan 4.420 nan 0.000 0.272 72 P C -0.158 177.147 177.300 0.008 0.000 1.223 72 P CA -0.156 62.781 63.100 -0.272 0.000 0.784 72 P CB 0.744 32.339 31.700 -0.175 0.000 0.923 73 T N -3.173 111.483 114.554 0.170 0.000 2.804 73 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 73 T C 0.982 175.770 174.700 0.147 0.000 1.099 73 T CA -0.665 61.509 62.100 0.123 0.000 1.011 73 T CB 1.599 70.530 68.868 0.104 0.000 1.291 73 T HN 0.439 nan 8.240 nan 0.000 0.523 74 E N 0.548 120.803 120.200 0.092 0.000 2.077 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 74 E C 1.630 178.279 176.600 0.081 0.000 0.989 74 E CA 1.748 58.193 56.400 0.074 0.000 0.800 74 E CB -0.024 29.702 29.700 0.045 0.000 0.746 74 E HN 0.673 nan 8.360 nan 0.000 0.452 75 K N -0.057 120.389 120.400 0.078 0.000 2.348 75 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 75 K C 0.242 176.880 176.600 0.064 0.000 1.052 75 K CA 0.129 56.452 56.287 0.059 0.000 1.004 75 K CB 0.256 32.777 32.500 0.035 0.000 0.873 75 K HN -0.129 nan 8.250 nan 0.000 0.523 76 D N 2.912 123.368 120.400 0.093 0.000 2.458 76 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 76 D C -0.527 175.806 176.300 0.055 0.000 1.146 76 D CA 0.485 54.505 54.000 0.033 0.000 0.877 76 D CB 0.750 41.592 40.800 0.069 0.000 1.176 76 D HN 0.279 nan 8.370 nan 0.000 0.461 77 E N 1.816 121.952 120.200 -0.107 0.000 2.175 77 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 77 E C -0.738 175.738 176.600 -0.206 0.000 0.969 77 E CA -0.599 55.796 56.400 -0.009 0.000 0.796 77 E CB 1.286 30.986 29.700 0.000 0.000 1.104 77 E HN 0.348 nan 8.360 nan 0.000 0.395 78 Y N 0.505 120.974 120.300 0.282 0.000 2.485 78 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 78 Y C 0.099 176.105 175.900 0.176 0.000 0.998 78 Y CA -0.727 57.486 58.100 0.189 0.000 1.059 78 Y CB 2.263 40.793 38.460 0.116 0.000 1.234 78 Y HN 0.599 nan 8.280 nan 0.000 0.461 79 A N 0.678 123.634 122.820 0.225 0.000 2.609 79 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 79 A C -1.864 175.765 177.584 0.074 0.000 1.096 79 A CA -0.743 51.381 52.037 0.145 0.000 0.684 79 A CB 1.174 20.228 19.000 0.091 0.000 1.282 79 A HN 0.834 nan 8.150 nan 0.000 0.412 80 c N 0.895 119.524 118.600 0.049 0.000 2.345 80 c HA 0.835 5.405 4.570 -0.000 0.000 0.323 80 c C -0.005 174.068 174.090 -0.028 0.000 1.276 80 c CA -0.461 55.863 56.329 -0.008 0.000 1.543 80 c CB 0.360 42.867 42.510 -0.005 0.000 2.211 80 c HN 0.893 nan 8.230 nan 0.000 0.493 81 R N 4.706 125.166 120.500 -0.067 0.000 2.343 81 R HA 0.775 5.115 4.340 -0.000 0.000 0.320 81 R C -1.723 174.503 176.300 -0.122 0.000 0.956 81 R CA -0.325 55.733 56.100 -0.071 0.000 0.836 81 R CB 1.352 31.618 30.300 -0.056 0.000 1.151 81 R HN 0.652 nan 8.270 nan 0.000 0.450 82 V N 4.344 124.191 119.914 -0.112 0.000 2.588 82 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 82 V C -0.719 175.311 176.094 -0.106 0.000 1.042 82 V CA -0.957 61.251 62.300 -0.153 0.000 0.877 82 V CB 1.863 33.587 31.823 -0.165 0.000 0.996 82 V HN 0.741 nan 8.190 nan 0.000 0.425 83 N N 2.332 120.966 118.700 -0.110 0.000 2.240 83 N HA 0.568 5.308 4.740 -0.000 0.000 0.302 83 N C -1.321 174.180 175.510 -0.015 0.000 1.106 83 N CA -0.435 52.582 53.050 -0.056 0.000 0.778 83 N CB 1.852 40.305 38.487 -0.056 0.000 1.431 83 N HN 0.921 nan 8.380 nan 0.000 0.479 84 H N 1.093 120.099 119.070 -0.107 0.000 3.042 84 H HA 0.169 4.725 4.556 -0.000 0.000 0.346 84 H C 0.598 175.902 175.328 -0.039 0.000 1.294 84 H CA -0.488 55.503 56.048 -0.095 0.000 1.141 84 H CB 1.335 31.024 29.762 -0.120 0.000 1.872 84 H HN 0.227 nan 8.280 nan 0.000 0.541 85 V N 0.966 120.548 119.914 -0.553 0.000 2.453 85 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 85 V C 2.161 178.196 176.094 -0.098 0.000 1.068 85 V CA 2.431 64.559 62.300 -0.288 0.000 1.070 85 V CB -1.768 29.882 31.823 -0.289 0.000 0.664 85 V HN 0.834 nan 8.190 nan 0.000 0.461 86 T N -1.957 112.619 114.554 0.037 0.000 3.113 86 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 86 T C 0.484 175.244 174.700 0.100 0.000 1.143 86 T CA 0.369 62.555 62.100 0.143 0.000 1.090 86 T CB -0.590 68.446 68.868 0.280 0.000 0.922 86 T HN 0.425 nan 8.240 nan 0.000 0.521 87 L N 2.132 123.400 121.223 0.075 0.000 2.313 87 L HA 0.410 4.750 4.340 -0.000 0.000 0.283 87 L C 1.569 178.449 176.870 0.016 0.000 1.013 87 L CA -0.724 54.143 54.840 0.045 0.000 0.816 87 L CB 1.863 43.948 42.059 0.043 0.000 1.236 87 L HN 0.154 nan 8.230 nan 0.000 0.419 88 S N 1.823 117.531 115.700 0.013 0.000 2.402 88 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 88 S C 0.462 175.061 174.600 -0.002 0.000 1.021 88 S CA 0.365 58.567 58.200 0.004 0.000 0.974 88 S CB -0.131 63.072 63.200 0.006 0.000 0.800 88 S HN 0.752 nan 8.310 nan 0.000 0.484 89 Q N -0.274 119.526 119.800 -0.001 0.000 2.462 89 Q HA 0.636 4.976 4.340 -0.000 0.000 0.285 89 Q C -3.459 172.536 176.000 -0.009 0.000 1.035 89 Q CA -2.759 53.040 55.803 -0.007 0.000 0.799 89 Q CB 0.544 29.279 28.738 -0.005 0.000 1.452 89 Q HN -0.073 nan 8.270 nan 0.000 0.404 90 P HA -0.051 nan 4.420 nan 0.000 0.264 90 P C -1.171 176.118 177.300 -0.019 0.000 1.183 90 P CA 0.154 63.239 63.100 -0.025 0.000 0.763 90 P CB 0.430 32.111 31.700 -0.032 0.000 0.807 91 K N 3.751 124.137 120.400 -0.023 0.000 2.183 91 K HA 0.419 4.739 4.320 -0.000 0.000 0.274 91 K C -0.711 175.880 176.600 -0.016 0.000 1.009 91 K CA -0.466 55.812 56.287 -0.014 0.000 0.888 91 K CB 0.348 32.841 32.500 -0.011 0.000 1.078 91 K HN 0.396 nan 8.250 nan 0.000 0.459 92 I N 4.817 125.386 120.570 -0.001 0.000 2.362 92 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 92 I C -0.847 175.286 176.117 0.026 0.000 0.994 92 I CA -1.155 60.148 61.300 0.007 0.000 1.158 92 I CB 1.894 39.898 38.000 0.007 0.000 1.315 92 I HN 0.263 nan 8.210 nan 0.000 0.451 93 V N 6.789 126.727 119.914 0.040 0.000 2.378 93 V HA 0.300 4.420 4.120 -0.000 0.000 0.288 93 V C 0.124 176.281 176.094 0.104 0.000 1.016 93 V CA -0.924 61.417 62.300 0.069 0.000 0.840 93 V CB 1.554 33.423 31.823 0.077 0.000 0.994 93 V HN 0.644 nan 8.190 nan 0.000 0.431 94 K N 3.271 123.737 120.400 0.111 0.000 2.270 94 K HA 0.169 4.489 4.320 -0.000 0.000 0.276 94 K C -0.448 176.292 176.600 0.234 0.000 1.023 94 K CA -0.433 55.948 56.287 0.157 0.000 0.955 94 K CB 1.054 33.621 32.500 0.111 0.000 0.975 94 K HN 0.677 nan 8.250 nan 0.000 0.471 95 W N 4.334 125.697 121.300 0.106 0.000 2.368 95 W HA 0.009 4.669 4.660 -0.000 0.000 0.316 95 W C -0.467 176.129 176.519 0.129 0.000 1.375 95 W CA -0.065 57.354 57.345 0.123 0.000 1.261 95 W CB 0.267 29.815 29.460 0.146 0.000 1.298 95 W HN 0.425 nan 8.180 nan 0.000 0.539 96 D N 6.015 126.273 120.400 -0.237 0.000 2.381 96 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 96 D C 1.371 177.302 176.300 -0.617 0.000 1.068 96 D CA -0.547 53.211 54.000 -0.402 0.000 0.832 96 D CB 1.094 41.815 40.800 -0.131 0.000 1.101 96 D HN 0.673 nan 8.370 nan 0.000 0.515 97 R N 2.213 122.177 120.500 -0.894 0.000 2.341 97 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 97 R C -0.237 175.985 176.300 -0.129 0.000 1.082 97 R CA 0.807 56.567 56.100 -0.566 0.000 1.017 97 R CB 0.143 30.113 30.300 -0.550 0.000 0.860 97 R HN 0.165 nan 8.270 nan 0.000 0.473 98 D N 0.048 120.373 120.400 -0.126 0.000 2.368 98 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 98 D C 0.216 176.515 176.300 -0.002 0.000 1.112 98 D CA 0.326 54.303 54.000 -0.037 0.000 0.834 98 D CB 0.426 41.198 40.800 -0.046 0.000 0.953 98 D HN 0.266 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.329 55.300 0.049 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411