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 2jcc_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.345 176.300 0.075 0.000 1.140 0 M CA 0.000 55.327 55.300 0.046 0.000 0.988 0 M CB 0.000 32.628 32.600 0.046 0.000 1.302 1 I N 1.854 122.498 120.570 0.124 0.000 2.371 1 I HA 0.292 4.463 4.170 0.001 0.000 0.290 1 I C -0.596 175.674 176.117 0.254 0.000 1.028 1 I CA -0.145 61.253 61.300 0.163 0.000 1.345 1 I CB 1.403 39.476 38.000 0.122 0.000 1.407 1 I HN 0.587 nan 8.210 nan 0.000 0.501 2 Q N 7.126 127.039 119.800 0.188 0.000 2.320 2 Q HA 0.468 4.809 4.340 0.001 0.000 0.268 2 Q C -1.119 174.998 176.000 0.196 0.000 1.023 2 Q CA -0.705 55.220 55.803 0.203 0.000 0.744 2 Q CB 2.270 31.094 28.738 0.143 0.000 1.246 2 Q HN 0.539 nan 8.270 nan 0.000 0.462 3 R N 1.015 121.662 120.500 0.245 0.000 2.387 3 R HA 0.362 4.702 4.340 0.001 0.000 0.314 3 R C -0.204 176.147 176.300 0.084 0.000 0.958 3 R CA -0.549 55.651 56.100 0.167 0.000 0.846 3 R CB 1.929 32.333 30.300 0.173 0.000 1.147 3 R HN 0.345 nan 8.270 nan 0.000 0.447 4 T N 4.047 118.613 114.554 0.020 0.000 2.901 4 T HA 0.225 4.576 4.350 0.001 0.000 0.301 4 T C -2.025 172.634 174.700 -0.069 0.000 1.012 4 T CA -1.563 60.483 62.100 -0.090 0.000 1.135 4 T CB 0.572 69.428 68.868 -0.020 0.000 0.936 4 T HN 0.330 nan 8.240 nan 0.000 0.539 5 P HA 0.257 nan 4.420 nan 0.000 0.275 5 P C -0.838 176.460 177.300 -0.003 0.000 1.227 5 P CA -0.353 62.722 63.100 -0.042 0.000 0.781 5 P CB 0.583 32.118 31.700 -0.273 0.000 0.906 6 K N 2.725 123.159 120.400 0.057 0.000 2.143 6 K HA 0.533 4.853 4.320 0.001 0.000 0.272 6 K C -0.024 176.604 176.600 0.045 0.000 1.001 6 K CA -0.559 55.758 56.287 0.050 0.000 0.915 6 K CB 0.737 33.279 32.500 0.068 0.000 1.047 6 K HN 0.441 nan 8.250 nan 0.000 0.458 7 I N 2.203 122.807 120.570 0.057 0.000 2.498 7 I HA 0.231 4.402 4.170 0.001 0.000 0.290 7 I C -0.670 175.533 176.117 0.143 0.000 1.032 7 I CA -0.748 60.600 61.300 0.080 0.000 1.073 7 I CB 1.985 40.011 38.000 0.043 0.000 1.251 7 I HN 0.396 nan 8.210 nan 0.000 0.426 8 Q N 5.170 125.111 119.800 0.235 0.000 2.292 8 Q HA 0.597 4.938 4.340 0.001 0.000 0.270 8 Q C -1.463 174.809 176.000 0.454 0.000 1.024 8 Q CA -0.771 55.219 55.803 0.313 0.000 0.768 8 Q CB 3.462 32.373 28.738 0.288 0.000 1.250 8 Q HN 0.428 nan 8.270 nan 0.000 0.447 9 V N 3.875 124.033 119.914 0.406 0.000 2.409 9 V HA 0.624 4.744 4.120 0.001 0.000 0.291 9 V C -0.928 175.468 176.094 0.504 0.000 1.020 9 V CA -0.649 61.852 62.300 0.335 0.000 0.848 9 V CB 0.070 32.045 31.823 0.252 0.000 0.990 9 V HN 0.753 nan 8.190 nan 0.000 0.430 10 Y N 1.858 122.230 120.300 0.119 0.000 2.871 10 Y HA 0.832 5.382 4.550 0.001 0.000 0.331 10 Y C -0.330 175.536 175.900 -0.058 0.000 1.378 10 Y CA -1.189 57.026 58.100 0.192 0.000 1.079 10 Y CB 1.094 39.657 38.460 0.172 0.000 1.441 10 Y HN 0.553 nan 8.280 nan 0.000 0.446 11 S N 0.323 116.133 115.700 0.184 0.000 2.607 11 S HA 0.491 4.962 4.470 0.001 0.000 0.303 11 S C 0.548 175.230 174.600 0.136 0.000 1.086 11 S CA -0.518 57.702 58.200 0.033 0.000 0.995 11 S CB 2.390 65.733 63.200 0.239 0.000 1.084 11 S HN 1.072 nan 8.310 nan 0.000 0.507 12 R N 0.527 121.065 120.500 0.063 0.000 2.066 12 R HA -0.000 4.340 4.340 0.001 0.000 0.232 12 R C 0.128 176.330 176.300 -0.162 0.000 1.131 12 R CA 1.045 57.105 56.100 -0.066 0.000 0.955 12 R CB -0.255 29.972 30.300 -0.122 0.000 0.851 12 R HN 0.784 nan 8.270 nan 0.000 0.432 13 H N -0.171 119.001 119.070 0.171 0.000 2.616 13 H HA 0.328 4.885 4.556 0.001 0.000 0.353 13 H C -2.304 173.121 175.328 0.161 0.000 1.170 13 H CA -2.688 53.443 56.048 0.139 0.000 1.212 13 H CB 1.288 31.117 29.762 0.110 0.000 1.653 13 H HN 0.054 nan 8.280 nan 0.000 0.537 14 P HA -0.009 nan 4.420 nan 0.000 0.258 14 P C -0.591 176.830 177.300 0.202 0.000 1.187 14 P CA 0.115 63.339 63.100 0.207 0.000 0.767 14 P CB 0.031 31.818 31.700 0.145 0.000 0.770 15 A N 4.385 127.355 122.820 0.249 0.000 2.488 15 A HA 0.158 4.479 4.320 0.001 0.000 0.249 15 A C 0.260 177.924 177.584 0.135 0.000 1.083 15 A CA 0.218 52.404 52.037 0.247 0.000 0.768 15 A CB -0.113 19.162 19.000 0.459 0.000 1.017 15 A HN 0.537 nan 8.150 nan 0.000 0.496 16 E N 2.382 122.626 120.200 0.072 0.000 2.263 16 E HA 0.181 4.532 4.350 0.001 0.000 0.268 16 E C -1.137 175.463 176.600 0.001 0.000 0.884 16 E CA -1.091 55.329 56.400 0.033 0.000 0.766 16 E CB 1.383 31.091 29.700 0.014 0.000 1.196 16 E HN 0.705 nan 8.360 nan 0.000 0.416 17 N N 0.810 119.518 118.700 0.013 0.000 2.412 17 N HA 0.065 4.806 4.740 0.001 0.000 0.254 17 N C 1.116 176.612 175.510 -0.022 0.000 1.232 17 N CA 1.391 54.444 53.050 0.004 0.000 0.880 17 N CB 0.812 39.313 38.487 0.022 0.000 1.076 17 N HN 0.914 nan 8.380 nan 0.000 0.458 18 G N 0.845 109.621 108.800 -0.040 0.000 2.189 18 G HA2 -0.318 3.643 3.960 0.001 0.000 0.267 18 G HA3 -0.318 3.643 3.960 0.001 0.000 0.267 18 G C -0.074 174.783 174.900 -0.072 0.000 0.975 18 G CA 0.397 45.468 45.100 -0.048 0.000 0.644 18 G HN 0.558 nan 8.290 nan 0.000 0.537 19 K N 0.679 121.022 120.400 -0.095 0.000 2.244 19 K HA 0.523 4.844 4.320 0.001 0.000 0.260 19 K C 0.181 176.678 176.600 -0.171 0.000 0.951 19 K CA -0.296 55.928 56.287 -0.106 0.000 0.826 19 K CB 1.819 34.274 32.500 -0.075 0.000 1.108 19 K HN 0.137 nan 8.250 nan 0.000 0.433 20 S N 2.736 118.341 115.700 -0.159 0.000 2.544 20 S HA 0.005 4.475 4.470 0.001 0.000 0.290 20 S C -0.095 174.391 174.600 -0.189 0.000 1.276 20 S CA 0.035 58.111 58.200 -0.207 0.000 1.075 20 S CB -0.075 63.032 63.200 -0.156 0.000 0.849 20 S HN 0.596 nan 8.310 nan 0.000 0.494 21 N N 2.491 121.021 118.700 -0.284 0.000 3.167 21 N HA 0.557 5.297 4.740 0.001 0.000 0.323 21 N C -1.822 173.669 175.510 -0.031 0.000 1.478 21 N CA -0.609 52.409 53.050 -0.054 0.000 0.753 21 N CB 0.968 39.402 38.487 -0.088 0.000 1.721 21 N HN 0.529 nan 8.380 nan 0.000 0.618 22 F N 0.805 120.914 119.950 0.265 0.000 2.520 22 F HA 0.463 4.990 4.527 0.001 0.000 0.322 22 F C 0.031 175.807 175.800 -0.040 0.000 1.103 22 F CA -0.790 57.323 58.000 0.189 0.000 0.926 22 F CB 1.584 40.623 39.000 0.067 0.000 1.154 22 F HN 0.193 nan 8.300 nan 0.000 0.453 23 L N 4.499 125.510 121.223 -0.353 0.000 2.312 23 L HA 0.519 4.860 4.340 0.001 0.000 0.281 23 L C -0.935 175.678 176.870 -0.429 0.000 1.070 23 L CA -0.150 54.151 54.840 -0.897 0.000 0.805 23 L CB 0.428 41.553 42.059 -1.557 0.000 1.174 23 L HN 0.488 nan 8.230 nan 0.000 0.434 24 N N 3.289 121.655 118.700 -0.556 0.000 2.238 24 N HA 0.424 5.165 4.740 0.001 0.000 0.302 24 N C -1.584 173.710 175.510 -0.360 0.000 1.072 24 N CA -0.358 52.414 53.050 -0.463 0.000 0.792 24 N CB 1.881 39.829 38.487 -0.899 0.000 1.425 24 N HN 0.641 nan 8.380 nan 0.000 0.478 25 c N 3.213 121.802 118.600 -0.019 0.000 2.344 25 c HA 0.471 5.041 4.570 0.001 0.000 0.326 25 c C -1.162 173.133 174.090 0.342 0.000 1.201 25 c CA -0.736 55.672 56.329 0.131 0.000 1.410 25 c CB -1.258 41.291 42.510 0.066 0.000 2.070 25 c HN 0.684 nan 8.230 nan 0.000 0.445 26 Y N 6.916 127.390 120.300 0.290 0.000 2.369 26 Y HA 0.565 5.116 4.550 0.001 0.000 0.337 26 Y C -0.061 176.008 175.900 0.282 0.000 0.961 26 Y CA -0.666 57.634 58.100 0.334 0.000 1.186 26 Y CB 1.182 39.883 38.460 0.403 0.000 1.139 26 Y HN 0.689 nan 8.280 nan 0.000 0.494 27 V N 3.727 123.615 119.914 -0.043 0.000 2.427 27 V HA 0.913 5.034 4.120 0.001 0.000 0.286 27 V C -0.347 175.746 176.094 -0.002 0.000 1.034 27 V CA -0.215 62.050 62.300 -0.057 0.000 0.893 27 V CB 0.723 32.490 31.823 -0.094 0.000 0.982 27 V HN 0.809 nan 8.190 nan 0.000 0.452 28 S N 1.973 117.728 115.700 0.090 0.000 2.638 28 S HA 0.845 5.316 4.470 0.001 0.000 0.274 28 S C 0.673 175.444 174.600 0.285 0.000 1.157 28 S CA 0.009 58.318 58.200 0.181 0.000 0.826 28 S CB 1.244 64.381 63.200 -0.105 0.000 1.139 28 S HN 2.599 nan 8.310 nan 0.000 0.474 29 G N 0.271 109.175 108.800 0.173 0.000 2.155 29 G HA2 -0.215 3.746 3.960 0.001 0.000 0.257 29 G HA3 -0.215 3.746 3.960 0.001 0.000 0.257 29 G C -0.158 174.843 174.900 0.169 0.000 0.983 29 G CA 0.750 45.926 45.100 0.127 0.000 0.676 29 G HN 1.631 nan 8.290 nan 0.000 0.528 30 F N -1.204 118.831 119.950 0.142 0.000 2.450 30 F HA 0.906 5.434 4.527 0.000 0.000 0.328 30 F C 0.028 176.094 175.800 0.442 0.000 1.068 30 F CA -1.401 56.681 58.000 0.137 0.000 1.007 30 F CB 1.408 40.370 39.000 -0.062 0.000 1.251 30 F HN 0.306 nan 8.300 nan 0.000 0.492 31 H N 0.067 119.409 119.070 0.453 0.000 3.153 31 H HA 0.400 4.956 4.556 0.001 0.000 0.323 31 H C -3.258 172.345 175.328 0.459 0.000 1.096 31 H CA -1.441 54.884 56.048 0.462 0.000 1.385 31 H CB 2.167 32.085 29.762 0.259 0.000 2.027 31 H HN 0.406 nan 8.280 nan 0.000 0.499 32 P HA 0.137 nan 4.420 nan 0.000 0.275 32 P C 0.371 177.690 177.300 0.032 0.000 1.266 32 P CA -0.058 62.837 63.100 -0.340 0.000 0.793 32 P CB 0.802 32.279 31.700 -0.372 0.000 1.074 33 S N -2.303 113.216 115.700 -0.302 0.000 2.522 33 S HA -0.034 4.436 4.470 0.001 0.000 0.227 33 S C 0.658 175.207 174.600 -0.085 0.000 0.986 33 S CA 0.353 58.274 58.200 -0.466 0.000 0.929 33 S CB -0.870 61.622 63.200 -1.181 0.000 0.769 33 S HN 0.394 nan 8.310 nan 0.000 0.529 34 D N 1.359 121.679 120.400 -0.133 0.000 2.382 34 D HA 0.420 5.061 4.640 0.001 0.000 0.259 34 D C -0.725 175.490 176.300 -0.141 0.000 1.224 34 D CA 0.188 54.109 54.000 -0.132 0.000 0.894 34 D CB 0.151 40.854 40.800 -0.161 0.000 1.127 34 D HN 0.429 nan 8.370 nan 0.000 0.487 35 I N 2.374 122.883 120.570 -0.101 0.000 2.752 35 I HA 0.252 4.422 4.170 0.001 0.000 0.295 35 I C -1.085 174.951 176.117 -0.135 0.000 1.219 35 I CA -0.654 60.565 61.300 -0.136 0.000 1.030 35 I CB 1.722 39.562 38.000 -0.266 0.000 1.259 35 I HN 0.247 nan 8.210 nan 0.000 0.423 36 E N 5.977 126.083 120.200 -0.156 0.000 2.158 36 E HA 0.611 4.962 4.350 0.001 0.000 0.271 36 E C -1.506 174.936 176.600 -0.262 0.000 0.911 36 E CA -0.724 55.575 56.400 -0.168 0.000 0.767 36 E CB 2.691 32.317 29.700 -0.124 0.000 1.120 36 E HN 0.247 nan 8.360 nan 0.000 0.405 37 V N 3.502 123.176 119.914 -0.400 0.000 2.612 37 V HA 0.256 4.376 4.120 0.001 0.000 0.301 37 V C -1.076 174.710 176.094 -0.513 0.000 1.059 37 V CA -0.917 61.017 62.300 -0.609 0.000 0.886 37 V CB 1.990 33.074 31.823 -1.232 0.000 1.007 37 V HN 0.643 nan 8.190 nan 0.000 0.426 38 D N 3.945 124.169 120.400 -0.293 0.000 2.498 38 D HA 0.615 5.256 4.640 0.001 0.000 0.247 38 D C -0.514 175.714 176.300 -0.119 0.000 1.070 38 D CA -0.285 53.615 54.000 -0.165 0.000 0.842 38 D CB 2.715 43.454 40.800 -0.100 0.000 1.361 38 D HN 0.317 nan 8.370 nan 0.000 0.484 39 L N 1.848 123.031 121.223 -0.067 0.000 2.312 39 L HA 0.464 4.805 4.340 0.001 0.000 0.281 39 L C -0.211 176.659 176.870 -0.001 0.000 1.070 39 L CA -0.596 54.224 54.840 -0.033 0.000 0.805 39 L CB 0.813 42.853 42.059 -0.033 0.000 1.174 39 L HN 0.128 nan 8.230 nan 0.000 0.434 40 L N 3.776 125.014 121.223 0.025 0.000 2.346 40 L HA 0.548 4.889 4.340 0.001 0.000 0.274 40 L C -0.387 176.491 176.870 0.012 0.000 1.007 40 L CA -0.658 54.191 54.840 0.015 0.000 0.818 40 L CB 2.115 44.174 42.059 0.001 0.000 1.284 40 L HN 0.505 nan 8.230 nan 0.000 0.424 41 K N 3.271 123.628 120.400 -0.072 0.000 2.535 41 K HA 0.283 4.604 4.320 0.001 0.000 0.253 41 K C -0.555 175.925 176.600 -0.200 0.000 0.953 41 K CA -0.497 55.626 56.287 -0.273 0.000 0.863 41 K CB 0.694 33.078 32.500 -0.194 0.000 1.111 41 K HN 0.628 nan 8.250 nan 0.000 0.431 42 N N 3.366 121.933 118.700 -0.221 0.000 2.714 42 N HA -0.234 4.507 4.740 0.001 0.000 0.252 42 N C 0.558 176.027 175.510 -0.067 0.000 1.014 42 N CA 1.545 54.524 53.050 -0.119 0.000 0.735 42 N CB -1.106 37.316 38.487 -0.108 0.000 0.924 42 N HN 1.130 nan 8.380 nan 0.000 0.540 43 G N -0.758 108.011 108.800 -0.052 0.000 2.284 43 G HA2 -0.341 3.619 3.960 0.001 0.000 0.247 43 G HA3 -0.341 3.619 3.960 0.001 0.000 0.247 43 G C -0.131 174.752 174.900 -0.029 0.000 1.012 43 G CA 0.783 45.865 45.100 -0.031 0.000 0.618 43 G HN 0.808 nan 8.290 nan 0.000 0.521 44 E N 0.138 120.317 120.200 -0.035 0.000 2.207 44 E HA 0.691 5.041 4.350 0.001 0.000 0.270 44 E C 0.034 176.622 176.600 -0.021 0.000 0.927 44 E CA -1.218 55.167 56.400 -0.025 0.000 0.799 44 E CB 1.570 31.257 29.700 -0.022 0.000 1.172 44 E HN 0.262 nan 8.360 nan 0.000 0.404 45 R N 2.783 123.274 120.500 -0.015 0.000 2.370 45 R HA 0.167 4.507 4.340 0.001 0.000 0.309 45 R C -0.278 176.022 176.300 -0.001 0.000 1.059 45 R CA -0.234 55.860 56.100 -0.011 0.000 0.981 45 R CB 0.235 30.526 30.300 -0.015 0.000 0.972 45 R HN 0.573 nan 8.270 nan 0.000 0.437 46 I N 4.396 124.971 120.570 0.009 0.000 2.496 46 I HA -0.049 4.122 4.170 0.001 0.000 0.285 46 I C 1.292 177.418 176.117 0.016 0.000 1.080 46 I CA 0.156 61.469 61.300 0.022 0.000 1.404 46 I CB 1.320 39.345 38.000 0.041 0.000 1.403 46 I HN 0.718 nan 8.210 nan 0.000 0.539 47 E N 4.182 124.392 120.200 0.016 0.000 2.016 47 E HA -0.105 4.246 4.350 0.001 0.000 0.190 47 E C 0.898 177.506 176.600 0.013 0.000 0.985 47 E CA 0.895 57.303 56.400 0.014 0.000 0.802 47 E CB 0.145 29.852 29.700 0.012 0.000 0.762 47 E HN 0.378 nan 8.360 nan 0.000 0.448 48 K N 1.654 122.061 120.400 0.012 0.000 2.121 48 K HA 0.112 4.433 4.320 0.001 0.000 0.235 48 K C -1.527 175.064 176.600 -0.015 0.000 1.200 48 K CA -0.049 56.240 56.287 0.002 0.000 1.115 48 K CB -0.091 32.413 32.500 0.008 0.000 1.474 48 K HN -0.100 nan 8.250 nan 0.000 0.295 49 V N 3.482 123.386 119.914 -0.018 0.000 2.483 49 V HA 0.271 4.392 4.120 0.001 0.000 0.297 49 V C -0.466 175.581 176.094 -0.078 0.000 1.027 49 V CA -0.884 61.393 62.300 -0.038 0.000 0.855 49 V CB 1.771 33.620 31.823 0.044 0.000 0.995 49 V HN 0.572 nan 8.190 nan 0.000 0.424 50 E N 3.925 123.933 120.200 -0.319 0.000 2.235 50 E HA 0.617 4.968 4.350 0.001 0.000 0.265 50 E C -1.155 175.150 176.600 -0.491 0.000 0.940 50 E CA -0.771 55.376 56.400 -0.423 0.000 0.819 50 E CB 2.257 31.611 29.700 -0.577 0.000 1.206 50 E HN 0.892 nan 8.360 nan 0.000 0.409 51 H N -1.479 117.362 119.070 -0.383 0.000 2.907 51 H HA 0.469 5.025 4.556 0.000 0.000 0.361 51 H C -0.635 174.667 175.328 -0.045 0.000 1.194 51 H CA -1.017 54.814 56.048 -0.361 0.000 1.152 51 H CB 1.150 30.356 29.762 -0.927 0.000 1.867 51 H HN 0.511 nan 8.280 nan 0.000 0.561 52 S N 0.503 116.255 115.700 0.086 0.000 2.645 52 S HA 0.134 4.605 4.470 0.001 0.000 0.266 52 S C -0.285 174.348 174.600 0.055 0.000 1.258 52 S CA -0.849 57.399 58.200 0.081 0.000 0.990 52 S CB 0.621 63.922 63.200 0.168 0.000 0.967 52 S HN 0.597 nan 8.310 nan 0.000 0.556 53 D N 1.332 121.754 120.400 0.036 0.000 2.348 53 D HA 0.197 4.838 4.640 0.001 0.000 0.253 53 D C 0.161 176.499 176.300 0.063 0.000 1.161 53 D CA -0.330 53.695 54.000 0.043 0.000 0.876 53 D CB 0.576 41.385 40.800 0.014 0.000 1.160 53 D HN 0.467 nan 8.370 nan 0.000 0.459 54 L N 2.457 123.740 121.223 0.100 0.000 2.693 54 L HA -0.098 4.242 4.340 0.001 0.000 0.292 54 L C 0.287 177.175 176.870 0.030 0.000 1.243 54 L CA 1.167 56.066 54.840 0.098 0.000 0.903 54 L CB -0.095 42.044 42.059 0.133 0.000 1.160 54 L HN 0.352 nan 8.230 nan 0.000 0.496 55 S N 3.275 118.900 115.700 -0.125 0.000 2.688 55 S HA 0.888 5.359 4.470 0.001 0.000 0.275 55 S C -1.188 173.174 174.600 -0.397 0.000 1.175 55 S CA -0.231 57.756 58.200 -0.355 0.000 0.818 55 S CB 0.865 63.749 63.200 -0.526 0.000 1.157 55 S HN 0.590 nan 8.310 nan 0.000 0.482 56 F N -0.841 118.910 119.950 -0.332 0.000 2.745 56 F HA 0.839 5.366 4.527 0.000 0.000 0.316 56 F C -0.336 175.472 175.800 0.013 0.000 1.155 56 F CA -0.952 56.904 58.000 -0.239 0.000 0.937 56 F CB 0.846 39.568 39.000 -0.464 0.000 1.361 56 F HN 0.393 nan 8.300 nan 0.000 0.472 57 S N 0.601 116.456 115.700 0.257 0.000 2.730 57 S HA 0.317 4.788 4.470 0.001 0.000 0.284 57 S C 0.811 175.387 174.600 -0.039 0.000 1.153 57 S CA -0.909 57.356 58.200 0.108 0.000 0.995 57 S CB 1.322 64.569 63.200 0.079 0.000 1.058 57 S HN 0.564 nan 8.310 nan 0.000 0.552 58 K N 1.821 122.125 120.400 -0.159 0.000 2.089 58 K HA -0.165 4.156 4.320 0.001 0.000 0.210 58 K C 1.215 177.500 176.600 -0.525 0.000 1.048 58 K CA 1.738 57.822 56.287 -0.339 0.000 0.926 58 K CB -0.753 31.613 32.500 -0.224 0.000 0.714 58 K HN 0.759 nan 8.250 nan 0.000 0.448 59 D N -1.615 118.614 120.400 -0.285 0.000 2.352 59 D HA -0.146 4.494 4.640 0.001 0.000 0.232 59 D C 0.133 176.371 176.300 -0.105 0.000 1.055 59 D CA -0.005 53.874 54.000 -0.201 0.000 0.891 59 D CB -0.430 40.330 40.800 -0.066 0.000 0.897 59 D HN 0.390 nan 8.370 nan 0.000 0.529 60 W N -0.040 121.175 121.300 -0.142 0.000 1.828 60 W HA -0.282 4.379 4.660 0.002 0.000 0.253 60 W C 0.312 176.481 176.519 -0.584 0.000 1.019 60 W CA 0.457 57.565 57.345 -0.396 0.000 0.447 60 W CB -2.475 26.699 29.460 -0.476 0.000 2.033 60 W HN 0.186 nan 8.180 nan 0.000 1.268 61 S N 0.607 116.201 115.700 -0.178 0.000 2.580 61 S HA 0.633 5.103 4.470 0.001 0.000 0.274 61 S C -0.205 174.223 174.600 -0.287 0.000 1.329 61 S CA -0.703 57.357 58.200 -0.233 0.000 1.036 61 S CB 0.935 64.099 63.200 -0.059 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.500 121.245 119.950 -0.342 0.000 2.380 62 F HA 0.550 5.078 4.527 0.000 0.000 0.325 62 F C 0.230 175.764 175.800 -0.443 0.000 1.136 62 F CA -0.516 57.161 58.000 -0.539 0.000 1.171 62 F CB 0.715 39.115 39.000 -1.000 0.000 1.230 62 F HN 0.765 nan 8.300 nan 0.000 0.554 63 Y N -0.287 120.073 120.300 0.099 0.000 2.544 63 Y HA 0.819 5.371 4.550 0.003 0.000 0.342 63 Y C -2.090 174.018 175.900 0.347 0.000 1.062 63 Y CA -1.825 56.404 58.100 0.214 0.000 1.023 63 Y CB 1.015 39.533 38.460 0.098 0.000 1.308 63 Y HN 0.489 nan 8.280 nan 0.000 0.457 64 L N 3.591 125.129 121.223 0.525 0.000 2.424 64 L HA 0.560 4.901 4.340 0.001 0.000 0.258 64 L C -1.663 175.529 176.870 0.537 0.000 0.995 64 L CA -1.211 53.907 54.840 0.464 0.000 0.821 64 L CB 2.610 44.920 42.059 0.417 0.000 1.383 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 2.088 123.595 121.223 0.473 0.000 2.295 65 L HA 0.494 4.835 4.340 0.001 0.000 0.281 65 L C -1.256 175.832 176.870 0.363 0.000 1.018 65 L CA 0.024 55.154 54.840 0.483 0.000 0.841 65 L CB 0.594 42.871 42.059 0.363 0.000 1.218 65 L HN 0.237 nan 8.230 nan 0.000 0.424 66 Y N 5.471 125.960 120.300 0.315 0.000 2.310 66 Y HA 0.581 5.132 4.550 0.001 0.000 0.326 66 Y C -0.397 175.641 175.900 0.229 0.000 1.151 66 Y CA 0.015 58.249 58.100 0.224 0.000 1.195 66 Y CB 1.158 39.671 38.460 0.088 0.000 1.210 66 Y HN 0.596 nan 8.280 nan 0.000 0.483 67 Y N -1.001 119.376 120.300 0.128 0.000 2.592 67 Y HA 0.719 5.270 4.550 0.001 0.000 0.334 67 Y C -1.105 174.854 175.900 0.098 0.000 1.136 67 Y CA -1.327 56.800 58.100 0.046 0.000 1.042 67 Y CB 1.685 40.147 38.460 0.003 0.000 1.325 67 Y HN 0.548 nan 8.280 nan 0.000 0.457 68 T N 1.182 115.851 114.554 0.191 0.000 3.012 68 T HA 0.225 4.576 4.350 0.001 0.000 0.330 68 T C -1.760 173.023 174.700 0.139 0.000 1.321 68 T CA -0.668 61.511 62.100 0.132 0.000 1.067 68 T CB 1.581 70.450 68.868 0.000 0.000 1.235 68 T HN 0.943 nan 8.240 nan 0.000 0.479 69 E N 2.932 123.123 120.200 -0.016 0.000 2.415 69 E HA 0.449 4.800 4.350 0.001 0.000 0.263 69 E C -0.854 175.699 176.600 -0.079 0.000 0.995 69 E CA -0.182 55.952 56.400 -0.443 0.000 0.915 69 E CB 0.277 29.692 29.700 -0.475 0.000 0.951 69 E HN 0.421 nan 8.360 nan 0.000 0.449 70 F N 0.805 120.523 119.950 -0.387 0.000 2.645 70 F HA 0.469 4.996 4.527 0.002 0.000 0.310 70 F C -1.350 174.307 175.800 -0.238 0.000 1.102 70 F CA -1.328 56.510 58.000 -0.270 0.000 0.952 70 F CB 1.377 40.161 39.000 -0.360 0.000 1.326 70 F HN 0.071 nan 8.300 nan 0.000 0.456 71 T N 4.565 118.872 114.554 -0.412 0.000 2.874 71 T HA 0.422 4.773 4.350 0.001 0.000 0.321 71 T C -2.720 171.719 174.700 -0.435 0.000 1.075 71 T CA -1.118 60.704 62.100 -0.462 0.000 0.966 71 T CB 0.797 69.549 68.868 -0.194 0.000 1.001 71 T HN 0.426 nan 8.240 nan 0.000 0.476 72 P HA 0.180 nan 4.420 nan 0.000 0.267 72 P C -0.039 177.276 177.300 0.026 0.000 1.200 72 P CA -0.020 62.955 63.100 -0.209 0.000 0.772 72 P CB 0.583 32.200 31.700 -0.137 0.000 0.855 73 T N -2.497 112.166 114.554 0.182 0.000 2.716 73 T HA 0.253 4.604 4.350 0.001 0.000 0.286 73 T C 0.952 175.734 174.700 0.137 0.000 1.052 73 T CA -0.659 61.518 62.100 0.129 0.000 1.024 73 T CB 1.638 70.576 68.868 0.117 0.000 1.349 73 T HN 0.384 nan 8.240 nan 0.000 0.525 74 E N 0.221 120.473 120.200 0.086 0.000 2.047 74 E HA -0.060 4.291 4.350 0.001 0.000 0.191 74 E C 1.391 178.036 176.600 0.075 0.000 0.987 74 E CA 0.968 57.408 56.400 0.066 0.000 0.799 74 E CB 0.035 29.759 29.700 0.040 0.000 0.752 74 E HN 0.548 nan 8.360 nan 0.000 0.449 75 K N 0.137 120.583 120.400 0.076 0.000 2.358 75 K HA 0.097 4.418 4.320 0.001 0.000 0.197 75 K C -0.549 176.089 176.600 0.062 0.000 1.025 75 K CA -0.161 56.161 56.287 0.058 0.000 1.104 75 K CB 0.707 33.229 32.500 0.036 0.000 0.855 75 K HN 0.001 nan 8.250 nan 0.000 0.531 76 D N 1.971 122.438 120.400 0.111 0.000 2.232 76 D HA 0.148 4.789 4.640 0.001 0.000 0.242 76 D C -0.508 175.839 176.300 0.078 0.000 1.093 76 D CA -0.006 54.027 54.000 0.054 0.000 0.845 76 D CB 1.408 42.258 40.800 0.083 0.000 1.124 76 D HN 0.007 nan 8.370 nan 0.000 0.467 77 E N 1.273 121.433 120.200 -0.067 0.000 2.242 77 E HA 0.388 4.739 4.350 0.001 0.000 0.275 77 E C -0.864 175.618 176.600 -0.196 0.000 1.002 77 E CA -0.540 55.870 56.400 0.017 0.000 0.841 77 E CB 1.241 30.955 29.700 0.024 0.000 1.109 77 E HN 0.330 nan 8.360 nan 0.000 0.394 78 Y N 0.177 120.629 120.300 0.253 0.000 2.477 78 Y HA 0.668 5.219 4.550 0.001 0.000 0.347 78 Y C -0.155 175.845 175.900 0.166 0.000 0.981 78 Y CA -0.789 57.419 58.100 0.180 0.000 1.033 78 Y CB 2.278 40.831 38.460 0.156 0.000 1.245 78 Y HN 0.574 nan 8.280 nan 0.000 0.455 79 A N 0.664 123.613 122.820 0.215 0.000 2.594 79 A HA 0.676 4.997 4.320 0.001 0.000 0.291 79 A C -1.830 175.794 177.584 0.068 0.000 1.105 79 A CA -0.751 51.372 52.037 0.143 0.000 0.694 79 A CB 1.233 20.290 19.000 0.095 0.000 1.291 79 A HN 0.838 nan 8.150 nan 0.000 0.410 80 c N 1.207 119.835 118.600 0.047 0.000 2.271 80 c HA 0.736 5.306 4.570 0.001 0.000 0.323 80 c C 0.318 174.391 174.090 -0.028 0.000 1.245 80 c CA -0.471 55.853 56.329 -0.009 0.000 1.548 80 c CB -0.619 41.890 42.510 -0.001 0.000 2.214 80 c HN 0.850 nan 8.230 nan 0.000 0.477 81 R N 4.709 125.173 120.500 -0.061 0.000 2.312 81 R HA 0.751 5.092 4.340 0.001 0.000 0.311 81 R C -1.406 174.823 176.300 -0.118 0.000 1.004 81 R CA -0.230 55.829 56.100 -0.069 0.000 0.902 81 R CB 0.977 31.241 30.300 -0.059 0.000 1.073 81 R HN 0.645 nan 8.270 nan 0.000 0.457 82 V N 4.076 123.928 119.914 -0.104 0.000 2.760 82 V HA 0.404 4.524 4.120 0.001 0.000 0.309 82 V C -0.778 175.258 176.094 -0.096 0.000 1.077 82 V CA -0.929 61.288 62.300 -0.137 0.000 0.910 82 V CB 2.033 33.769 31.823 -0.145 0.000 1.008 82 V HN 0.921 nan 8.190 nan 0.000 0.424 83 N N 1.666 120.307 118.700 -0.099 0.000 2.225 83 N HA 0.575 5.316 4.740 0.001 0.000 0.298 83 N C -1.586 173.914 175.510 -0.016 0.000 1.076 83 N CA -0.553 52.466 53.050 -0.051 0.000 0.792 83 N CB 1.661 40.113 38.487 -0.058 0.000 1.498 83 N HN 0.909 nan 8.380 nan 0.000 0.474 84 H N 1.469 120.479 119.070 -0.101 0.000 2.990 84 H HA 0.168 4.725 4.556 0.002 0.000 0.343 84 H C 0.784 176.083 175.328 -0.048 0.000 1.270 84 H CA -0.488 55.507 56.048 -0.089 0.000 1.118 84 H CB 1.700 31.406 29.762 -0.093 0.000 1.861 84 H HN 0.340 nan 8.280 nan 0.000 0.544 85 V N -0.026 119.732 119.914 -0.260 0.000 2.427 85 V HA -0.164 3.956 4.120 0.001 0.000 0.248 85 V C 2.150 178.291 176.094 0.078 0.000 1.051 85 V CA 2.300 64.544 62.300 -0.093 0.000 1.048 85 V CB -1.578 30.147 31.823 -0.164 0.000 0.666 85 V HN 0.829 nan 8.190 nan 0.000 0.456 86 T N 0.032 114.755 114.554 0.282 0.000 2.833 86 T HA 0.041 4.392 4.350 0.001 0.000 0.269 86 T C 0.788 175.551 174.700 0.106 0.000 1.054 86 T CA 0.880 63.096 62.100 0.194 0.000 1.135 86 T CB -0.863 68.125 68.868 0.201 0.000 0.869 86 T HN 0.507 nan 8.240 nan 0.000 0.466 87 L N 2.051 123.336 121.223 0.103 0.000 2.260 87 L HA 0.427 4.768 4.340 0.001 0.000 0.289 87 L C 1.710 178.597 176.870 0.028 0.000 1.057 87 L CA -0.536 54.334 54.840 0.049 0.000 0.811 87 L CB 1.262 43.343 42.059 0.036 0.000 1.184 87 L HN 0.053 nan 8.230 nan 0.000 0.429 88 S N 2.422 118.133 115.700 0.019 0.000 2.419 88 S HA -0.045 4.426 4.470 0.001 0.000 0.233 88 S C 0.686 175.286 174.600 0.001 0.000 1.016 88 S CA 1.177 59.382 58.200 0.008 0.000 0.974 88 S CB 0.136 63.340 63.200 0.008 0.000 0.786 88 S HN 0.710 nan 8.310 nan 0.000 0.492 89 Q N 0.667 120.467 119.800 0.001 0.000 2.421 89 Q HA 0.392 4.733 4.340 0.001 0.000 0.280 89 Q C -2.905 173.089 176.000 -0.009 0.000 1.085 89 Q CA -2.422 53.378 55.803 -0.006 0.000 0.807 89 Q CB 1.883 30.619 28.738 -0.004 0.000 1.405 89 Q HN 0.147 nan 8.270 nan 0.000 0.419 90 P HA -0.026 nan 4.420 nan 0.000 0.261 90 P C -0.810 176.477 177.300 -0.021 0.000 1.203 90 P CA 0.275 63.360 63.100 -0.026 0.000 0.767 90 P CB 0.370 32.050 31.700 -0.034 0.000 0.785 91 K N 4.384 124.771 120.400 -0.022 0.000 2.322 91 K HA 0.283 4.603 4.320 0.001 0.000 0.283 91 K C -0.364 176.226 176.600 -0.016 0.000 1.042 91 K CA -0.428 55.850 56.287 -0.014 0.000 0.958 91 K CB 0.136 32.628 32.500 -0.013 0.000 0.984 91 K HN 0.407 nan 8.250 nan 0.000 0.473 92 I N 4.629 125.197 120.570 -0.003 0.000 2.354 92 I HA 0.225 4.395 4.170 0.001 0.000 0.292 92 I C -0.845 175.287 176.117 0.025 0.000 0.989 92 I CA -1.119 60.185 61.300 0.006 0.000 1.188 92 I CB 1.955 39.960 38.000 0.007 0.000 1.342 92 I HN 0.265 nan 8.210 nan 0.000 0.457 93 V N 6.353 126.291 119.914 0.040 0.000 2.407 93 V HA 0.312 4.433 4.120 0.001 0.000 0.291 93 V C 0.093 176.250 176.094 0.104 0.000 1.018 93 V CA -0.981 61.361 62.300 0.069 0.000 0.842 93 V CB 1.503 33.374 31.823 0.080 0.000 0.996 93 V HN 0.637 nan 8.190 nan 0.000 0.426 94 K N 2.816 123.282 120.400 0.111 0.000 2.319 94 K HA 0.149 4.470 4.320 0.001 0.000 0.265 94 K C -0.536 176.205 176.600 0.235 0.000 1.000 94 K CA -0.304 56.077 56.287 0.157 0.000 0.943 94 K CB 0.881 33.446 32.500 0.107 0.000 0.950 94 K HN 0.685 nan 8.250 nan 0.000 0.485 95 W N 3.642 125.002 121.300 0.100 0.000 2.345 95 W HA 0.111 4.772 4.660 0.002 0.000 0.308 95 W C -0.725 175.864 176.519 0.116 0.000 1.273 95 W CA -0.448 56.963 57.345 0.111 0.000 1.243 95 W CB 0.523 30.052 29.460 0.115 0.000 1.260 95 W HN 0.382 nan 8.180 nan 0.000 0.509 96 D N 5.890 126.114 120.400 -0.293 0.000 2.446 96 D HA 0.124 4.765 4.640 0.001 0.000 0.251 96 D C 1.482 177.491 176.300 -0.486 0.000 1.137 96 D CA -0.420 53.339 54.000 -0.402 0.000 0.890 96 D CB 0.767 41.489 40.800 -0.130 0.000 1.071 96 D HN 0.662 nan 8.370 nan 0.000 0.528 97 R N 1.930 121.920 120.500 -0.849 0.000 2.159 97 R HA -0.072 4.269 4.340 0.001 0.000 0.237 97 R C 0.181 176.401 176.300 -0.133 0.000 1.131 97 R CA 1.086 56.941 56.100 -0.407 0.000 0.982 97 R CB 0.063 30.101 30.300 -0.437 0.000 0.868 97 R HN 0.140 nan 8.270 nan 0.000 0.453 98 D N 0.501 120.807 120.400 -0.156 0.000 2.340 98 D HA 0.010 4.650 4.640 0.001 0.000 0.220 98 D C 0.704 176.981 176.300 -0.037 0.000 1.039 98 D CA -0.061 53.896 54.000 -0.072 0.000 0.866 98 D CB 0.014 40.769 40.800 -0.075 0.000 0.913 98 D HN 0.155 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.580 119.600 -0.033 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411