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 1a6z_1_D 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 0.000 176.116 176.117 -0.001 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 2 Q N 4.123 123.966 119.800 0.073 0.000 2.309 2 Q HA 0.771 5.111 4.340 -0.000 0.000 0.264 2 Q C -1.224 174.890 176.000 0.190 0.000 1.008 2 Q CA -0.985 54.922 55.803 0.172 0.000 0.853 2 Q CB 2.273 31.105 28.738 0.158 0.000 1.314 2 Q HN 0.423 nan 8.270 nan 0.000 0.448 3 R N 0.438 121.109 120.500 0.285 0.000 2.575 3 R HA 0.356 4.695 4.340 -0.000 0.000 0.293 3 R C -0.736 175.703 176.300 0.232 0.000 0.983 3 R CA -0.488 55.748 56.100 0.227 0.000 0.887 3 R CB 2.097 32.524 30.300 0.212 0.000 1.184 3 R HN 0.417 nan 8.270 nan 0.000 0.445 4 T N 3.788 118.434 114.554 0.153 0.000 2.910 4 T HA 0.337 4.687 4.350 -0.000 0.000 0.293 4 T C -2.102 172.610 174.700 0.020 0.000 1.015 4 T CA -1.788 60.359 62.100 0.078 0.000 1.094 4 T CB 0.586 69.506 68.868 0.086 0.000 0.968 4 T HN 0.322 nan 8.240 nan 0.000 0.521 5 P HA 0.222 nan 4.420 nan 0.000 0.271 5 P C -1.027 176.264 177.300 -0.015 0.000 1.218 5 P CA -0.391 62.659 63.100 -0.083 0.000 0.780 5 P CB 0.587 32.028 31.700 -0.432 0.000 0.901 6 K N 2.803 123.227 120.400 0.040 0.000 2.130 6 K HA 0.521 4.840 4.320 -0.000 0.000 0.268 6 K C -0.886 175.727 176.600 0.023 0.000 0.983 6 K CA -0.587 55.725 56.287 0.041 0.000 0.893 6 K CB 0.313 32.851 32.500 0.063 0.000 1.066 6 K HN 0.342 nan 8.250 nan 0.000 0.450 7 I N 3.408 124.005 120.570 0.045 0.000 2.466 7 I HA 0.265 4.434 4.170 -0.000 0.000 0.289 7 I C -0.851 175.347 176.117 0.136 0.000 1.026 7 I CA -0.554 60.785 61.300 0.066 0.000 1.078 7 I CB 2.092 40.112 38.000 0.033 0.000 1.249 7 I HN 0.566 nan 8.210 nan 0.000 0.429 8 Q N 5.369 125.303 119.800 0.224 0.000 2.304 8 Q HA 0.638 4.978 4.340 -0.000 0.000 0.270 8 Q C -1.109 175.141 176.000 0.417 0.000 1.035 8 Q CA -0.903 55.087 55.803 0.312 0.000 0.781 8 Q CB 3.435 32.375 28.738 0.337 0.000 1.261 8 Q HN 0.610 nan 8.270 nan 0.000 0.444 9 V N 0.459 120.599 119.914 0.377 0.000 2.495 9 V HA 0.853 4.973 4.120 -0.000 0.000 0.298 9 V C -1.252 175.122 176.094 0.468 0.000 1.031 9 V CA -0.360 62.114 62.300 0.290 0.000 0.871 9 V CB 0.495 32.439 31.823 0.202 0.000 0.988 9 V HN 0.767 nan 8.190 nan 0.000 0.432 10 Y N 1.678 122.039 120.300 0.103 0.000 2.705 10 Y HA 0.893 5.442 4.550 -0.001 0.000 0.332 10 Y C -0.224 175.656 175.900 -0.034 0.000 1.221 10 Y CA -0.813 57.381 58.100 0.157 0.000 1.059 10 Y CB 0.673 39.215 38.460 0.137 0.000 1.298 10 Y HN 0.820 nan 8.280 nan 0.000 0.459 11 S N -0.030 115.810 115.700 0.233 0.000 2.638 11 S HA 0.521 4.991 4.470 -0.000 0.000 0.298 11 S C 0.587 175.256 174.600 0.114 0.000 1.111 11 S CA -0.797 57.439 58.200 0.061 0.000 1.027 11 S CB 2.455 65.806 63.200 0.252 0.000 1.064 11 S HN 0.842 nan 8.310 nan 0.000 0.525 12 R N 0.711 121.199 120.500 -0.020 0.000 2.070 12 R HA 0.017 4.356 4.340 -0.000 0.000 0.233 12 R C 0.019 176.204 176.300 -0.190 0.000 1.137 12 R CA 1.694 57.686 56.100 -0.180 0.000 0.945 12 R CB -0.414 29.653 30.300 -0.388 0.000 0.845 12 R HN 0.895 nan 8.270 nan 0.000 0.430 13 H N -1.655 117.510 119.070 0.158 0.000 2.771 13 H HA 0.410 4.966 4.556 -0.001 0.000 0.367 13 H C -2.395 173.029 175.328 0.160 0.000 1.172 13 H CA -2.874 53.251 56.048 0.129 0.000 1.186 13 H CB 1.226 31.044 29.762 0.093 0.000 1.790 13 H HN -0.040 nan 8.280 nan 0.000 0.556 14 P HA 0.063 nan 4.420 nan 0.000 0.264 14 P C -0.708 176.730 177.300 0.231 0.000 1.193 14 P CA -0.080 63.155 63.100 0.225 0.000 0.763 14 P CB 0.348 32.139 31.700 0.152 0.000 0.810 15 A N 3.386 126.376 122.820 0.284 0.000 2.524 15 A HA 0.115 4.435 4.320 -0.000 0.000 0.250 15 A C 0.237 177.914 177.584 0.155 0.000 1.078 15 A CA 0.346 52.550 52.037 0.279 0.000 0.761 15 A CB -0.471 18.811 19.000 0.470 0.000 1.012 15 A HN 0.565 nan 8.150 nan 0.000 0.500 16 E N 2.552 122.814 120.200 0.103 0.000 2.255 16 E HA 0.136 4.486 4.350 -0.000 0.000 0.256 16 E C -0.803 175.816 176.600 0.033 0.000 0.887 16 E CA -0.736 55.698 56.400 0.057 0.000 0.782 16 E CB 0.768 30.489 29.700 0.034 0.000 1.214 16 E HN 0.810 nan 8.360 nan 0.000 0.417 17 N N 1.765 120.492 118.700 0.044 0.000 2.219 17 N HA -0.111 4.629 4.740 -0.000 0.000 0.263 17 N C 1.055 176.568 175.510 0.004 0.000 1.269 17 N CA 1.841 54.913 53.050 0.035 0.000 0.831 17 N CB 0.926 39.439 38.487 0.044 0.000 1.059 17 N HN 0.946 nan 8.380 nan 0.000 0.475 18 G N 1.084 109.875 108.800 -0.014 0.000 2.245 18 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 18 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 18 G C 0.216 175.081 174.900 -0.057 0.000 0.985 18 G CA 0.563 45.646 45.100 -0.029 0.000 0.625 18 G HN 0.519 nan 8.290 nan 0.000 0.536 19 K N 1.289 121.649 120.400 -0.066 0.000 2.201 19 K HA 0.633 4.953 4.320 -0.000 0.000 0.278 19 K C 0.625 177.139 176.600 -0.142 0.000 1.027 19 K CA 0.210 56.453 56.287 -0.075 0.000 0.909 19 K CB 1.452 33.928 32.500 -0.040 0.000 1.062 19 K HN 0.213 nan 8.250 nan 0.000 0.465 20 S N 2.952 118.571 115.700 -0.135 0.000 2.563 20 S HA 0.102 4.571 4.470 -0.000 0.000 0.284 20 S C -0.103 174.387 174.600 -0.183 0.000 1.331 20 S CA 0.034 58.112 58.200 -0.204 0.000 1.047 20 S CB 0.041 63.153 63.200 -0.147 0.000 0.859 20 S HN 0.692 nan 8.310 nan 0.000 0.514 21 N N 1.291 119.779 118.700 -0.354 0.000 3.522 21 N HA 0.489 5.229 4.740 -0.000 0.000 0.328 21 N C -2.054 173.305 175.510 -0.250 0.000 1.623 21 N CA -0.448 52.476 53.050 -0.209 0.000 0.812 21 N CB 0.845 39.176 38.487 -0.260 0.000 2.008 21 N HN 0.527 nan 8.380 nan 0.000 0.601 22 F N 1.167 121.147 119.950 0.049 0.000 2.588 22 F HA 0.442 4.969 4.527 -0.000 0.000 0.314 22 F C -0.625 175.146 175.800 -0.048 0.000 1.134 22 F CA -0.579 57.472 58.000 0.085 0.000 0.961 22 F CB 1.544 40.513 39.000 -0.052 0.000 1.239 22 F HN 0.211 nan 8.300 nan 0.000 0.448 23 L N 5.746 126.898 121.223 -0.117 0.000 2.282 23 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 23 L C -0.844 175.810 176.870 -0.360 0.000 1.033 23 L CA -0.153 54.304 54.840 -0.638 0.000 0.807 23 L CB 0.541 41.831 42.059 -1.281 0.000 1.209 23 L HN 0.525 nan 8.230 nan 0.000 0.423 24 N N 4.061 122.456 118.700 -0.509 0.000 2.319 24 N HA 0.427 5.166 4.740 -0.000 0.000 0.305 24 N C -1.584 173.667 175.510 -0.431 0.000 1.103 24 N CA -0.578 52.176 53.050 -0.493 0.000 0.815 24 N CB 2.150 40.094 38.487 -0.905 0.000 1.288 24 N HN 0.528 nan 8.380 nan 0.000 0.493 25 c N 2.744 121.290 118.600 -0.090 0.000 2.383 25 c HA 0.376 4.946 4.570 -0.000 0.000 0.330 25 c C -1.149 173.117 174.090 0.292 0.000 1.168 25 c CA -0.672 55.706 56.329 0.083 0.000 1.374 25 c CB -1.043 41.506 42.510 0.065 0.000 2.014 25 c HN 0.757 nan 8.230 nan 0.000 0.439 26 Y N 6.861 127.304 120.300 0.238 0.000 2.369 26 Y HA 0.581 5.130 4.550 -0.000 0.000 0.337 26 Y C -0.047 176.007 175.900 0.257 0.000 0.961 26 Y CA -0.645 57.633 58.100 0.296 0.000 1.186 26 Y CB 1.145 39.830 38.460 0.375 0.000 1.139 26 Y HN 0.662 nan 8.280 nan 0.000 0.494 27 V N 3.589 123.470 119.914 -0.054 0.000 2.472 27 V HA 0.946 5.066 4.120 -0.000 0.000 0.290 27 V C -0.344 175.704 176.094 -0.076 0.000 1.037 27 V CA -0.173 62.077 62.300 -0.085 0.000 0.908 27 V CB 0.853 32.608 31.823 -0.113 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.454 28 S N 1.477 117.214 115.700 0.063 0.000 2.643 28 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 28 S C 0.594 175.361 174.600 0.278 0.000 1.166 28 S CA 0.093 58.388 58.200 0.159 0.000 0.815 28 S CB 1.008 64.076 63.200 -0.221 0.000 1.139 28 S HN 2.631 nan 8.310 nan 0.000 0.472 29 G N 0.389 109.283 108.800 0.157 0.000 2.203 29 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.263 29 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.263 29 G C -0.203 174.816 174.900 0.199 0.000 1.012 29 G CA 0.849 46.029 45.100 0.134 0.000 0.749 29 G HN 1.703 nan 8.290 nan 0.000 0.512 30 F N -1.550 118.452 119.950 0.087 0.000 2.497 30 F HA 0.915 5.442 4.527 -0.000 0.000 0.331 30 F C 0.021 175.995 175.800 0.290 0.000 1.060 30 F CA -2.022 56.003 58.000 0.043 0.000 0.989 30 F CB 1.335 40.177 39.000 -0.264 0.000 1.245 30 F HN 0.208 nan 8.300 nan 0.000 0.486 31 H N 0.572 119.895 119.070 0.422 0.000 3.151 31 H HA 0.328 4.884 4.556 -0.000 0.000 0.333 31 H C -2.922 172.679 175.328 0.455 0.000 1.093 31 H CA -1.570 54.747 56.048 0.449 0.000 1.342 31 H CB 2.485 32.415 29.762 0.280 0.000 1.983 31 H HN 0.507 nan 8.280 nan 0.000 0.503 32 P HA 0.011 nan 4.420 nan 0.000 0.282 32 P C 0.439 177.774 177.300 0.059 0.000 1.286 32 P CA -0.075 63.119 63.100 0.157 0.000 0.777 32 P CB 0.757 32.525 31.700 0.113 0.000 1.184 33 S N -2.529 112.872 115.700 -0.500 0.000 2.461 33 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 33 S C 0.587 175.152 174.600 -0.058 0.000 1.005 33 S CA 0.330 58.150 58.200 -0.633 0.000 0.942 33 S CB -0.855 61.430 63.200 -1.526 0.000 0.776 33 S HN 0.346 nan 8.310 nan 0.000 0.514 34 D N 1.880 122.253 120.400 -0.045 0.000 2.389 34 D HA 0.377 5.017 4.640 -0.000 0.000 0.263 34 D C -0.569 175.783 176.300 0.086 0.000 1.255 34 D CA 0.597 54.592 54.000 -0.008 0.000 0.914 34 D CB 0.286 41.057 40.800 -0.049 0.000 1.116 34 D HN 0.426 nan 8.370 nan 0.000 0.502 35 I N 1.412 122.015 120.570 0.055 0.000 2.827 35 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 35 I C -1.355 174.734 176.117 -0.046 0.000 1.235 35 I CA -0.824 60.473 61.300 -0.004 0.000 1.021 35 I CB 2.029 39.894 38.000 -0.225 0.000 1.259 35 I HN 0.205 nan 8.210 nan 0.000 0.427 36 E N 6.371 126.518 120.200 -0.089 0.000 2.218 36 E HA 0.647 4.997 4.350 -0.000 0.000 0.263 36 E C -1.915 174.560 176.600 -0.209 0.000 0.879 36 E CA -0.765 55.570 56.400 -0.109 0.000 0.762 36 E CB 2.307 31.965 29.700 -0.071 0.000 1.166 36 E HN 0.273 nan 8.360 nan 0.000 0.415 37 V N 2.885 122.576 119.914 -0.371 0.000 2.540 37 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 37 V C -0.786 175.000 176.094 -0.513 0.000 1.035 37 V CA -0.773 61.196 62.300 -0.552 0.000 0.873 37 V CB 1.834 33.053 31.823 -1.007 0.000 0.992 37 V HN 0.787 nan 8.190 nan 0.000 0.428 38 D N 3.437 123.654 120.400 -0.306 0.000 2.780 38 D HA 0.530 5.170 4.640 -0.000 0.000 0.242 38 D C -0.853 175.365 176.300 -0.136 0.000 1.135 38 D CA -0.317 53.569 54.000 -0.190 0.000 0.859 38 D CB 2.800 43.532 40.800 -0.113 0.000 1.530 38 D HN 0.292 nan 8.370 nan 0.000 0.493 39 L N 2.286 123.453 121.223 -0.093 0.000 2.289 39 L HA 0.378 4.718 4.340 -0.000 0.000 0.285 39 L C -0.736 176.122 176.870 -0.020 0.000 1.049 39 L CA -0.819 53.985 54.840 -0.060 0.000 0.804 39 L CB 1.050 43.067 42.059 -0.070 0.000 1.195 39 L HN 0.088 nan 8.230 nan 0.000 0.428 40 L N 4.029 125.260 121.223 0.012 0.000 2.329 40 L HA 0.399 4.739 4.340 -0.000 0.000 0.279 40 L C -0.019 176.881 176.870 0.050 0.000 1.014 40 L CA -0.255 54.597 54.840 0.021 0.000 0.814 40 L CB 1.491 43.553 42.059 0.006 0.000 1.257 40 L HN 0.429 nan 8.230 nan 0.000 0.424 41 K N 3.436 123.825 120.400 -0.019 0.000 2.540 41 K HA 0.329 4.649 4.320 -0.000 0.000 0.218 41 K C -0.441 176.050 176.600 -0.183 0.000 1.017 41 K CA -0.184 55.992 56.287 -0.185 0.000 1.029 41 K CB -0.034 32.429 32.500 -0.061 0.000 1.348 41 K HN 0.590 nan 8.250 nan 0.000 0.508 42 N N 2.699 121.285 118.700 -0.190 0.000 2.783 42 N HA -0.171 4.569 4.740 -0.000 0.000 0.247 42 N C 0.482 175.954 175.510 -0.063 0.000 1.089 42 N CA 1.273 54.253 53.050 -0.116 0.000 0.690 42 N CB -1.116 37.302 38.487 -0.115 0.000 0.991 42 N HN 1.038 nan 8.380 nan 0.000 0.552 43 G N -0.782 107.990 108.800 -0.046 0.000 2.347 43 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.247 43 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.247 43 G C -0.178 174.707 174.900 -0.025 0.000 1.037 43 G CA 0.560 45.643 45.100 -0.028 0.000 0.622 43 G HN 0.406 nan 8.290 nan 0.000 0.521 44 E N 1.805 121.987 120.200 -0.030 0.000 2.129 44 E HA 0.374 4.724 4.350 -0.000 0.000 0.283 44 E C 0.928 177.519 176.600 -0.015 0.000 1.080 44 E CA -0.413 55.975 56.400 -0.021 0.000 0.867 44 E CB 0.667 30.356 29.700 -0.019 0.000 1.056 44 E HN 0.779 nan 8.360 nan 0.000 0.404 45 R N 2.354 122.845 120.500 -0.015 0.000 2.502 45 R HA 0.108 4.447 4.340 -0.000 0.000 0.292 45 R C -0.115 176.180 176.300 -0.007 0.000 0.998 45 R CA 0.171 56.261 56.100 -0.016 0.000 1.056 45 R CB -0.341 29.946 30.300 -0.022 0.000 0.939 45 R HN 0.342 nan 8.270 nan 0.000 0.411 46 I N 2.457 123.025 120.570 -0.002 0.000 2.474 46 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 46 I C 0.724 176.839 176.117 -0.004 0.000 1.048 46 I CA -0.114 61.190 61.300 0.007 0.000 1.383 46 I CB 1.129 39.138 38.000 0.016 0.000 1.412 46 I HN 0.703 nan 8.210 nan 0.000 0.531 47 E N 3.273 123.472 120.200 -0.002 0.000 2.254 47 E HA 0.560 4.910 4.350 -0.000 0.000 0.258 47 E C -0.022 176.570 176.600 -0.014 0.000 1.033 47 E CA -0.268 56.127 56.400 -0.007 0.000 0.893 47 E CB 1.111 30.808 29.700 -0.006 0.000 1.204 47 E HN 0.467 nan 8.360 nan 0.000 0.425 48 K N -0.796 119.589 120.400 -0.025 0.000 3.181 48 K HA -0.104 4.216 4.320 -0.000 0.000 0.269 48 K C -0.902 175.662 176.600 -0.061 0.000 1.097 48 K CA 0.886 57.148 56.287 -0.041 0.000 0.783 48 K CB -2.815 29.669 32.500 -0.026 0.000 1.267 48 K HN 0.177 nan 8.250 nan 0.000 0.484 49 V N 1.562 121.435 119.914 -0.068 0.000 2.435 49 V HA 0.470 4.589 4.120 -0.000 0.000 0.290 49 V C 0.663 176.634 176.094 -0.204 0.000 1.030 49 V CA -0.983 61.264 62.300 -0.088 0.000 0.881 49 V CB 1.751 33.582 31.823 0.013 0.000 0.983 49 V HN 0.630 nan 8.190 nan 0.000 0.445 50 E N 3.863 123.807 120.200 -0.426 0.000 2.250 50 E HA 0.561 4.911 4.350 -0.000 0.000 0.265 50 E C -0.862 175.320 176.600 -0.697 0.000 1.033 50 E CA -0.608 55.375 56.400 -0.695 0.000 0.888 50 E CB 1.785 30.878 29.700 -1.013 0.000 1.151 50 E HN 0.937 nan 8.360 nan 0.000 0.412 51 H N -2.107 116.682 119.070 -0.468 0.000 2.996 51 H HA 0.354 4.910 4.556 -0.001 0.000 0.368 51 H C -0.582 174.683 175.328 -0.105 0.000 1.185 51 H CA -0.964 54.812 56.048 -0.453 0.000 1.160 51 H CB 1.375 30.488 29.762 -1.082 0.000 1.820 51 H HN 0.561 nan 8.280 nan 0.000 0.547 52 S N 1.942 117.773 115.700 0.218 0.000 2.625 52 S HA 0.070 4.540 4.470 -0.000 0.000 0.258 52 S C -0.098 174.554 174.600 0.086 0.000 1.256 52 S CA -0.626 57.683 58.200 0.181 0.000 0.983 52 S CB 0.563 63.861 63.200 0.163 0.000 1.032 52 S HN 0.671 nan 8.310 nan 0.000 0.572 53 D N 0.676 121.106 120.400 0.049 0.000 2.210 53 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 53 D C -0.125 176.132 176.300 -0.071 0.000 1.062 53 D CA -0.445 53.545 54.000 -0.018 0.000 0.891 53 D CB 1.080 41.877 40.800 -0.005 0.000 1.186 53 D HN 0.446 nan 8.370 nan 0.000 0.432 54 L N 1.734 122.899 121.223 -0.097 0.000 2.540 54 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 54 L C 0.119 176.912 176.870 -0.129 0.000 1.212 54 L CA 1.036 55.823 54.840 -0.088 0.000 0.893 54 L CB 0.395 42.416 42.059 -0.064 0.000 1.138 54 L HN 0.272 nan 8.230 nan 0.000 0.491 55 S N 3.465 118.968 115.700 -0.328 0.000 2.794 55 S HA 0.882 5.352 4.470 -0.000 0.000 0.299 55 S C -1.259 173.026 174.600 -0.525 0.000 1.179 55 S CA -0.378 57.500 58.200 -0.536 0.000 0.838 55 S CB 0.955 63.659 63.200 -0.827 0.000 1.206 55 S HN 0.600 nan 8.310 nan 0.000 0.523 56 F N -0.352 119.347 119.950 -0.419 0.000 2.668 56 F HA 0.842 5.369 4.527 0.000 0.000 0.309 56 F C -0.410 175.392 175.800 0.003 0.000 1.117 56 F CA -0.894 56.937 58.000 -0.281 0.000 0.951 56 F CB 0.762 39.424 39.000 -0.564 0.000 1.323 56 F HN 0.416 nan 8.300 nan 0.000 0.451 57 S N 0.742 116.634 115.700 0.320 0.000 2.719 57 S HA 0.347 4.816 4.470 -0.000 0.000 0.285 57 S C 0.971 175.566 174.600 -0.009 0.000 1.137 57 S CA -0.810 57.481 58.200 0.152 0.000 1.012 57 S CB 1.437 64.693 63.200 0.095 0.000 1.134 57 S HN 0.854 nan 8.310 nan 0.000 0.544 58 K N 1.019 121.336 120.400 -0.139 0.000 2.089 58 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 58 K C 0.912 177.187 176.600 -0.541 0.000 1.048 58 K CA 2.074 58.167 56.287 -0.324 0.000 0.926 58 K CB -0.507 31.869 32.500 -0.207 0.000 0.714 58 K HN 0.758 nan 8.250 nan 0.000 0.448 59 D N -1.774 118.443 120.400 -0.305 0.000 2.323 59 D HA -0.133 4.507 4.640 -0.000 0.000 0.239 59 D C -0.176 176.044 176.300 -0.134 0.000 1.129 59 D CA 0.161 54.018 54.000 -0.237 0.000 0.865 59 D CB -0.747 40.014 40.800 -0.064 0.000 0.913 59 D HN 0.496 nan 8.370 nan 0.000 0.517 60 W N -0.043 121.198 121.300 -0.097 0.000 2.062 60 W HA -0.302 4.358 4.660 -0.000 0.000 0.257 60 W C 0.481 176.791 176.519 -0.349 0.000 1.024 60 W CA 0.461 57.609 57.345 -0.329 0.000 0.471 60 W CB -2.456 26.809 29.460 -0.325 0.000 2.039 60 W HN 0.225 nan 8.180 nan 0.000 1.321 61 S N 0.505 116.203 115.700 -0.004 0.000 2.592 61 S HA 0.613 5.082 4.470 -0.000 0.000 0.271 61 S C -0.231 174.233 174.600 -0.228 0.000 1.326 61 S CA -0.604 57.574 58.200 -0.037 0.000 1.024 61 S CB 0.857 64.087 63.200 0.050 0.000 0.921 61 S HN 0.078 nan 8.310 nan 0.000 0.527 62 F N 1.511 121.237 119.950 -0.374 0.000 2.377 62 F HA 0.578 5.104 4.527 -0.001 0.000 0.328 62 F C 0.050 175.459 175.800 -0.652 0.000 1.094 62 F CA -0.675 56.961 58.000 -0.607 0.000 1.093 62 F CB 1.088 39.502 39.000 -0.976 0.000 1.214 62 F HN 0.752 nan 8.300 nan 0.000 0.518 63 Y N 1.011 121.255 120.300 -0.094 0.000 2.470 63 Y HA 0.784 5.333 4.550 -0.001 0.000 0.341 63 Y C -2.211 173.808 175.900 0.199 0.000 1.021 63 Y CA -1.743 56.384 58.100 0.045 0.000 1.025 63 Y CB 1.128 39.608 38.460 0.034 0.000 1.266 63 Y HN 0.526 nan 8.280 nan 0.000 0.448 64 L N 4.425 125.906 121.223 0.429 0.000 2.445 64 L HA 0.699 5.039 4.340 -0.000 0.000 0.262 64 L C -1.960 175.171 176.870 0.436 0.000 0.974 64 L CA -0.956 54.097 54.840 0.355 0.000 0.822 64 L CB 2.255 44.517 42.059 0.338 0.000 1.339 64 L HN 0.864 nan 8.230 nan 0.000 0.409 65 L N 4.252 125.707 121.223 0.387 0.000 2.322 65 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 65 L C -1.739 175.299 176.870 0.279 0.000 1.014 65 L CA -0.001 55.100 54.840 0.435 0.000 0.815 65 L CB 1.359 43.636 42.059 0.363 0.000 1.247 65 L HN 0.533 nan 8.230 nan 0.000 0.421 66 Y N 5.431 125.913 120.300 0.304 0.000 2.364 66 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 66 Y C -0.911 175.123 175.900 0.223 0.000 0.975 66 Y CA -0.215 58.022 58.100 0.229 0.000 1.089 66 Y CB 1.656 40.181 38.460 0.109 0.000 1.192 66 Y HN 0.603 nan 8.280 nan 0.000 0.454 67 Y N -0.556 119.793 120.300 0.083 0.000 2.552 67 Y HA 0.862 5.412 4.550 -0.000 0.000 0.337 67 Y C -1.340 174.612 175.900 0.086 0.000 1.094 67 Y CA -1.569 56.539 58.100 0.013 0.000 1.028 67 Y CB 1.270 39.685 38.460 -0.075 0.000 1.321 67 Y HN 0.435 nan 8.280 nan 0.000 0.456 68 T N 0.566 115.233 114.554 0.189 0.000 2.916 68 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 68 T C -1.113 173.698 174.700 0.186 0.000 1.119 68 T CA -0.956 61.222 62.100 0.130 0.000 1.008 68 T CB 2.370 71.213 68.868 -0.042 0.000 1.129 68 T HN 0.827 nan 8.240 nan 0.000 0.480 69 E N 1.418 121.584 120.200 -0.057 0.000 2.366 69 E HA 0.544 4.893 4.350 -0.000 0.000 0.266 69 E C -0.999 175.526 176.600 -0.125 0.000 1.051 69 E CA -0.556 55.475 56.400 -0.614 0.000 0.884 69 E CB 0.458 29.809 29.700 -0.582 0.000 1.006 69 E HN 0.571 nan 8.360 nan 0.000 0.417 70 F N -0.173 119.519 119.950 -0.431 0.000 2.769 70 F HA 0.389 4.916 4.527 -0.001 0.000 0.313 70 F C -1.804 173.868 175.800 -0.213 0.000 1.146 70 F CA -0.935 56.903 58.000 -0.271 0.000 0.934 70 F CB 1.188 39.996 39.000 -0.320 0.000 1.283 70 F HN 0.166 nan 8.300 nan 0.000 0.443 71 T N 4.426 118.716 114.554 -0.441 0.000 2.833 71 T HA 0.544 4.893 4.350 -0.000 0.000 0.297 71 T C -2.776 171.755 174.700 -0.281 0.000 1.015 71 T CA -1.106 60.706 62.100 -0.480 0.000 0.963 71 T CB 1.583 70.334 68.868 -0.195 0.000 0.955 71 T HN 0.541 nan 8.240 nan 0.000 0.449 72 P HA 0.439 nan 4.420 nan 0.000 0.276 72 P C -0.181 177.217 177.300 0.163 0.000 1.261 72 P CA -0.246 62.955 63.100 0.169 0.000 0.800 72 P CB 0.962 32.843 31.700 0.302 0.000 1.066 73 T N -2.960 111.741 114.554 0.245 0.000 2.618 73 T HA 0.323 4.673 4.350 -0.000 0.000 0.293 73 T C 0.637 175.423 174.700 0.142 0.000 1.093 73 T CA -0.337 61.849 62.100 0.144 0.000 1.061 73 T CB 1.113 70.048 68.868 0.112 0.000 1.498 73 T HN 0.161 nan 8.240 nan 0.000 0.494 74 E N 0.062 120.314 120.200 0.087 0.000 2.250 74 E HA 0.217 4.566 4.350 -0.000 0.000 0.192 74 E C 2.340 178.972 176.600 0.054 0.000 0.986 74 E CA 1.444 57.883 56.400 0.064 0.000 0.849 74 E CB -0.352 29.371 29.700 0.039 0.000 0.797 74 E HN 0.761 nan 8.360 nan 0.000 0.482 75 K N 0.767 121.197 120.400 0.049 0.000 2.243 75 K HA 0.007 4.326 4.320 -0.000 0.000 0.201 75 K C 0.596 177.206 176.600 0.016 0.000 1.051 75 K CA 0.884 57.188 56.287 0.027 0.000 0.970 75 K CB -0.463 32.049 32.500 0.019 0.000 0.755 75 K HN 0.018 nan 8.250 nan 0.000 0.465 76 D N 1.719 122.147 120.400 0.045 0.000 2.390 76 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 76 D C -0.428 175.849 176.300 -0.038 0.000 1.144 76 D CA 0.149 54.133 54.000 -0.025 0.000 0.880 76 D CB 1.052 41.902 40.800 0.084 0.000 1.182 76 D HN 0.327 nan 8.370 nan 0.000 0.451 77 E N 1.834 121.899 120.200 -0.225 0.000 2.222 77 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 77 E C -0.812 175.621 176.600 -0.277 0.000 0.884 77 E CA -0.670 55.670 56.400 -0.099 0.000 0.764 77 E CB 1.687 31.355 29.700 -0.053 0.000 1.169 77 E HN 0.348 nan 8.360 nan 0.000 0.413 78 Y N -0.075 120.374 120.300 0.248 0.000 2.536 78 Y HA 0.712 5.262 4.550 0.000 0.000 0.347 78 Y C 0.160 176.163 175.900 0.173 0.000 1.000 78 Y CA -0.774 57.427 58.100 0.168 0.000 1.051 78 Y CB 2.344 40.862 38.460 0.096 0.000 1.259 78 Y HN 0.628 nan 8.280 nan 0.000 0.468 79 A N 0.340 123.298 122.820 0.230 0.000 2.581 79 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 79 A C -1.921 175.706 177.584 0.072 0.000 1.119 79 A CA -0.749 51.380 52.037 0.154 0.000 0.670 79 A CB 1.175 20.236 19.000 0.101 0.000 1.280 79 A HN 0.826 nan 8.150 nan 0.000 0.425 80 c N 0.322 118.951 118.600 0.048 0.000 2.408 80 c HA 0.834 5.404 4.570 -0.000 0.000 0.321 80 c C -0.116 173.961 174.090 -0.021 0.000 1.245 80 c CA -0.454 55.872 56.329 -0.005 0.000 1.523 80 c CB 0.647 43.157 42.510 0.001 0.000 2.178 80 c HN 0.848 nan 8.230 nan 0.000 0.488 81 R N 4.477 124.942 120.500 -0.059 0.000 2.343 81 R HA 0.751 5.091 4.340 -0.000 0.000 0.320 81 R C -1.627 174.613 176.300 -0.101 0.000 0.956 81 R CA -0.286 55.777 56.100 -0.062 0.000 0.836 81 R CB 1.266 31.533 30.300 -0.055 0.000 1.151 81 R HN 0.664 nan 8.270 nan 0.000 0.450 82 V N 4.203 124.064 119.914 -0.088 0.000 2.540 82 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 82 V C -0.596 175.450 176.094 -0.081 0.000 1.035 82 V CA -1.006 61.223 62.300 -0.118 0.000 0.873 82 V CB 1.838 33.578 31.823 -0.137 0.000 0.992 82 V HN 0.708 nan 8.190 nan 0.000 0.428 83 N N 2.212 120.864 118.700 -0.081 0.000 2.238 83 N HA 0.527 5.267 4.740 -0.000 0.000 0.302 83 N C -1.361 174.158 175.510 0.015 0.000 1.072 83 N CA -0.429 52.602 53.050 -0.032 0.000 0.792 83 N CB 1.922 40.387 38.487 -0.036 0.000 1.425 83 N HN 0.953 nan 8.380 nan 0.000 0.478 84 H N 1.035 120.052 119.070 -0.088 0.000 3.008 84 H HA 0.178 4.734 4.556 -0.000 0.000 0.354 84 H C 0.652 175.964 175.328 -0.027 0.000 1.252 84 H CA -0.459 55.544 56.048 -0.075 0.000 1.117 84 H CB 1.747 31.449 29.762 -0.099 0.000 1.857 84 H HN 0.269 nan 8.280 nan 0.000 0.547 85 V N 1.639 121.222 119.914 -0.552 0.000 2.568 85 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 85 V C 1.822 177.839 176.094 -0.128 0.000 1.072 85 V CA 2.738 64.851 62.300 -0.312 0.000 1.084 85 V CB -1.201 30.422 31.823 -0.332 0.000 0.676 85 V HN 0.829 nan 8.190 nan 0.000 0.469 86 T N -1.550 113.009 114.554 0.008 0.000 3.118 86 T HA 0.253 4.602 4.350 -0.000 0.000 0.260 86 T C 0.516 175.284 174.700 0.114 0.000 1.139 86 T CA 0.306 62.498 62.100 0.154 0.000 1.085 86 T CB -0.654 68.401 68.868 0.312 0.000 0.934 86 T HN 0.502 nan 8.240 nan 0.000 0.518 87 L N 1.479 122.756 121.223 0.090 0.000 2.322 87 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 87 L C 1.231 178.114 176.870 0.022 0.000 1.014 87 L CA -0.873 54.000 54.840 0.054 0.000 0.815 87 L CB 1.967 44.058 42.059 0.053 0.000 1.247 87 L HN 0.027 nan 8.230 nan 0.000 0.421 88 S N 1.851 117.562 115.700 0.018 0.000 2.354 88 S HA -0.166 4.303 4.470 -0.000 0.000 0.219 88 S C 0.330 174.930 174.600 0.001 0.000 1.035 88 S CA 1.146 59.350 58.200 0.007 0.000 1.037 88 S CB -0.203 63.002 63.200 0.009 0.000 0.956 88 S HN 0.704 nan 8.310 nan 0.000 0.428 89 Q N 0.482 120.284 119.800 0.002 0.000 2.416 89 Q HA 0.602 4.942 4.340 -0.000 0.000 0.279 89 Q C -3.137 172.860 176.000 -0.004 0.000 1.101 89 Q CA -2.462 53.339 55.803 -0.003 0.000 0.830 89 Q CB -0.388 28.349 28.738 -0.003 0.000 1.402 89 Q HN -0.023 nan 8.270 nan 0.000 0.445 90 P HA -0.006 nan 4.420 nan 0.000 0.265 90 P C -1.088 176.204 177.300 -0.013 0.000 1.187 90 P CA -0.123 62.966 63.100 -0.018 0.000 0.766 90 P CB 0.428 32.113 31.700 -0.026 0.000 0.820 91 K N 2.773 123.164 120.400 -0.016 0.000 2.138 91 K HA 0.567 4.886 4.320 -0.000 0.000 0.263 91 K C -0.962 175.632 176.600 -0.010 0.000 0.965 91 K CA -0.522 55.760 56.287 -0.008 0.000 0.868 91 K CB 0.496 32.993 32.500 -0.006 0.000 1.083 91 K HN 0.305 nan 8.250 nan 0.000 0.443 92 I N 4.083 124.655 120.570 0.002 0.000 2.436 92 I HA 0.273 4.442 4.170 -0.000 0.000 0.289 92 I C -1.210 174.924 176.117 0.028 0.000 1.010 92 I CA -0.895 60.410 61.300 0.009 0.000 1.098 92 I CB 2.109 40.115 38.000 0.010 0.000 1.266 92 I HN 0.299 nan 8.210 nan 0.000 0.434 93 V N 6.490 126.429 119.914 0.042 0.000 2.448 93 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 93 V C -0.064 176.090 176.094 0.100 0.000 1.025 93 V CA -1.028 61.313 62.300 0.069 0.000 0.859 93 V CB 1.550 33.421 31.823 0.080 0.000 0.988 93 V HN 0.595 nan 8.190 nan 0.000 0.431 94 K N 3.000 123.464 120.400 0.107 0.000 2.237 94 K HA 0.234 4.554 4.320 -0.000 0.000 0.270 94 K C -0.600 176.137 176.600 0.229 0.000 1.015 94 K CA -0.429 55.944 56.287 0.145 0.000 0.949 94 K CB 1.108 33.664 32.500 0.093 0.000 0.976 94 K HN 0.690 nan 8.250 nan 0.000 0.472 95 W N 4.566 125.916 121.300 0.084 0.000 2.388 95 W HA 0.047 4.707 4.660 -0.000 0.000 0.308 95 W C -0.483 176.101 176.519 0.109 0.000 1.263 95 W CA -0.617 56.787 57.345 0.099 0.000 1.286 95 W CB 0.223 29.746 29.460 0.105 0.000 1.294 95 W HN 0.461 nan 8.180 nan 0.000 0.493 96 D N 5.557 125.865 120.400 -0.154 0.000 2.336 96 D HA 0.062 4.702 4.640 -0.000 0.000 0.249 96 D C 1.338 177.206 176.300 -0.721 0.000 1.213 96 D CA -0.002 53.813 54.000 -0.310 0.000 0.870 96 D CB 0.800 41.554 40.800 -0.076 0.000 1.076 96 D HN 0.624 nan 8.370 nan 0.000 0.483 97 R N 2.470 122.430 120.500 -0.901 0.000 2.226 97 R HA -0.140 4.200 4.340 -0.000 0.000 0.246 97 R C 0.692 176.803 176.300 -0.315 0.000 1.161 97 R CA 1.096 56.630 56.100 -0.942 0.000 0.997 97 R CB 0.259 30.198 30.300 -0.602 0.000 0.870 97 R HN 0.508 nan 8.270 nan 0.000 0.465 98 D N -0.515 119.778 120.400 -0.179 0.000 2.349 98 D HA -0.010 4.629 4.640 -0.000 0.000 0.224 98 D C 0.474 176.814 176.300 0.067 0.000 1.029 98 D CA 0.717 54.701 54.000 -0.028 0.000 0.879 98 D CB 0.297 41.081 40.800 -0.027 0.000 0.906 98 D HN 0.212 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.679 119.600 0.132 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.457 55.300 0.261 0.000 0.988 99 M CB 0.000 32.754 32.600 0.257 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411