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 3bgm_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 0.000 176.282 176.300 -0.030 0.000 1.140 0 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 I N 4.528 125.059 120.570 -0.066 0.000 2.339 1 I HA 0.418 4.596 4.170 0.013 0.000 0.290 1 I C -0.191 175.930 176.117 0.007 0.000 0.994 1 I CA -0.149 61.120 61.300 -0.052 0.000 1.191 1 I CB 1.677 39.615 38.000 -0.104 0.000 1.343 1 I HN 0.691 nan 8.210 nan 0.000 0.458 2 Q N 6.438 126.286 119.800 0.079 0.000 2.309 2 Q HA 0.683 5.031 4.340 0.013 0.000 0.264 2 Q C -0.769 175.344 176.000 0.187 0.000 1.008 2 Q CA -0.865 55.048 55.803 0.183 0.000 0.853 2 Q CB 2.855 31.695 28.738 0.170 0.000 1.314 2 Q HN 0.474 nan 8.270 nan 0.000 0.448 3 R N 0.553 121.217 120.500 0.273 0.000 2.604 3 R HA 0.405 4.753 4.340 0.013 0.000 0.281 3 R C -0.916 175.499 176.300 0.192 0.000 1.020 3 R CA -0.655 55.567 56.100 0.202 0.000 0.899 3 R CB 2.287 32.695 30.300 0.179 0.000 1.205 3 R HN 0.439 nan 8.270 nan 0.000 0.450 4 T N 3.542 118.167 114.554 0.119 0.000 2.889 4 T HA 0.320 4.677 4.350 0.013 0.000 0.291 4 T C -2.167 172.540 174.700 0.011 0.000 0.995 4 T CA -1.731 60.395 62.100 0.043 0.000 1.092 4 T CB 0.768 69.675 68.868 0.066 0.000 0.954 4 T HN 0.316 nan 8.240 nan 0.000 0.506 5 P HA 0.228 nan 4.420 nan 0.000 0.271 5 P C -0.723 176.589 177.300 0.020 0.000 1.216 5 P CA -0.332 62.763 63.100 -0.008 0.000 0.776 5 P CB 0.652 32.207 31.700 -0.242 0.000 0.881 6 K N 2.450 122.892 120.400 0.069 0.000 2.154 6 K HA 0.528 4.856 4.320 0.013 0.000 0.264 6 K C 0.043 176.673 176.600 0.049 0.000 1.008 6 K CA -0.423 55.899 56.287 0.058 0.000 0.937 6 K CB 0.506 33.050 32.500 0.073 0.000 1.002 6 K HN 0.441 nan 8.250 nan 0.000 0.469 7 I N 1.933 122.544 120.570 0.068 0.000 2.534 7 I HA 0.182 4.360 4.170 0.013 0.000 0.288 7 I C -0.856 175.353 176.117 0.155 0.000 1.077 7 I CA -0.650 60.703 61.300 0.089 0.000 1.051 7 I CB 2.064 40.093 38.000 0.049 0.000 1.234 7 I HN 0.420 nan 8.210 nan 0.000 0.425 8 Q N 5.319 125.270 119.800 0.252 0.000 2.356 8 Q HA 0.679 5.026 4.340 0.013 0.000 0.270 8 Q C -1.155 175.116 176.000 0.452 0.000 1.058 8 Q CA -0.980 55.016 55.803 0.322 0.000 0.802 8 Q CB 3.630 32.546 28.738 0.296 0.000 1.303 8 Q HN 0.565 nan 8.270 nan 0.000 0.444 9 V N 0.073 120.243 119.914 0.426 0.000 2.487 9 V HA 0.852 4.980 4.120 0.013 0.000 0.298 9 V C -1.142 175.270 176.094 0.531 0.000 1.028 9 V CA -0.607 61.902 62.300 0.349 0.000 0.860 9 V CB 0.466 32.434 31.823 0.241 0.000 0.991 9 V HN 0.804 nan 8.190 nan 0.000 0.427 10 Y N 1.426 121.797 120.300 0.118 0.000 2.741 10 Y HA 0.827 5.387 4.550 0.016 0.000 0.339 10 Y C -0.390 175.484 175.900 -0.042 0.000 1.226 10 Y CA -0.739 57.481 58.100 0.201 0.000 1.072 10 Y CB 0.645 39.221 38.460 0.192 0.000 1.331 10 Y HN 0.858 nan 8.280 nan 0.000 0.453 11 S N 1.080 116.906 115.700 0.210 0.000 2.617 11 S HA 0.435 4.913 4.470 0.013 0.000 0.283 11 S C 0.828 175.501 174.600 0.122 0.000 1.189 11 S CA -0.480 57.754 58.200 0.056 0.000 1.036 11 S CB 2.144 65.502 63.200 0.265 0.000 1.014 11 S HN 1.033 nan 8.310 nan 0.000 0.522 12 R N 0.785 121.287 120.500 0.004 0.000 2.073 12 R HA -0.075 4.273 4.340 0.013 0.000 0.234 12 R C 0.127 176.283 176.300 -0.242 0.000 1.134 12 R CA 1.302 57.310 56.100 -0.152 0.000 0.952 12 R CB -0.177 29.950 30.300 -0.288 0.000 0.850 12 R HN 0.789 nan 8.270 nan 0.000 0.433 13 H N -0.696 118.469 119.070 0.157 0.000 2.710 13 H HA 0.347 4.910 4.556 0.011 0.000 0.361 13 H C -2.337 173.086 175.328 0.159 0.000 1.175 13 H CA -2.799 53.327 56.048 0.131 0.000 1.206 13 H CB 1.207 31.030 29.762 0.101 0.000 1.750 13 H HN 0.036 nan 8.280 nan 0.000 0.553 14 P HA 0.037 nan 4.420 nan 0.000 0.263 14 P C -0.554 176.873 177.300 0.212 0.000 1.195 14 P CA -0.005 63.221 63.100 0.211 0.000 0.762 14 P CB 0.231 32.017 31.700 0.144 0.000 0.799 15 A N 3.959 126.934 122.820 0.259 0.000 2.488 15 A HA 0.173 4.500 4.320 0.013 0.000 0.249 15 A C 0.154 177.822 177.584 0.141 0.000 1.083 15 A CA 0.141 52.334 52.037 0.261 0.000 0.768 15 A CB -0.186 19.095 19.000 0.469 0.000 1.017 15 A HN 0.550 nan 8.150 nan 0.000 0.496 16 E N 2.384 122.634 120.200 0.082 0.000 2.241 16 E HA 0.175 4.533 4.350 0.013 0.000 0.263 16 E C -1.073 175.537 176.600 0.016 0.000 0.882 16 E CA -1.059 55.366 56.400 0.042 0.000 0.769 16 E CB 1.299 31.012 29.700 0.022 0.000 1.185 16 E HN 0.697 nan 8.360 nan 0.000 0.415 17 N N 1.171 119.886 118.700 0.026 0.000 2.412 17 N HA 0.041 4.789 4.740 0.013 0.000 0.258 17 N C 1.041 176.546 175.510 -0.009 0.000 1.236 17 N CA 1.391 54.452 53.050 0.017 0.000 0.882 17 N CB 0.959 39.465 38.487 0.032 0.000 1.066 17 N HN 0.930 nan 8.380 nan 0.000 0.465 18 G N 0.939 109.722 108.800 -0.029 0.000 2.179 18 G HA2 -0.259 3.709 3.960 0.013 0.000 0.260 18 G HA3 -0.259 3.709 3.960 0.013 0.000 0.260 18 G C -0.156 174.709 174.900 -0.057 0.000 0.977 18 G CA 0.151 45.229 45.100 -0.037 0.000 0.641 18 G HN 0.501 nan 8.290 nan 0.000 0.533 19 K N 0.843 121.196 120.400 -0.079 0.000 2.244 19 K HA 0.573 4.900 4.320 0.013 0.000 0.260 19 K C 0.171 176.684 176.600 -0.144 0.000 0.951 19 K CA -0.425 55.812 56.287 -0.084 0.000 0.826 19 K CB 1.867 34.334 32.500 -0.054 0.000 1.108 19 K HN 0.155 nan 8.250 nan 0.000 0.433 20 S N 2.361 117.982 115.700 -0.132 0.000 2.573 20 S HA 0.136 4.613 4.470 0.013 0.000 0.277 20 S C 0.021 174.541 174.600 -0.133 0.000 1.346 20 S CA 0.074 58.167 58.200 -0.178 0.000 1.034 20 S CB 0.212 63.334 63.200 -0.129 0.000 0.879 20 S HN 0.691 nan 8.310 nan 0.000 0.528 21 N N 0.764 119.355 118.700 -0.181 0.000 3.378 21 N HA 0.432 5.180 4.740 0.013 0.000 0.294 21 N C -2.158 173.386 175.510 0.058 0.000 1.544 21 N CA -0.506 52.568 53.050 0.040 0.000 0.872 21 N CB 0.628 39.083 38.487 -0.054 0.000 1.670 21 N HN 0.509 nan 8.380 nan 0.000 0.551 22 F N 0.922 120.998 119.950 0.210 0.000 2.507 22 F HA 0.512 5.053 4.527 0.023 0.000 0.325 22 F C -0.059 175.698 175.800 -0.072 0.000 1.116 22 F CA -0.736 57.338 58.000 0.123 0.000 0.930 22 F CB 1.585 40.584 39.000 -0.002 0.000 1.146 22 F HN 0.225 nan 8.300 nan 0.000 0.447 23 L N 5.067 126.082 121.223 -0.347 0.000 2.264 23 L HA 0.504 4.852 4.340 0.013 0.000 0.289 23 L C -0.877 175.731 176.870 -0.437 0.000 1.044 23 L CA -0.192 54.129 54.840 -0.866 0.000 0.807 23 L CB 0.243 41.332 42.059 -1.616 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.598 121.984 118.700 -0.524 0.000 2.361 24 N HA 0.439 5.187 4.740 0.013 0.000 0.302 24 N C -1.390 173.906 175.510 -0.355 0.000 1.074 24 N CA -0.341 52.439 53.050 -0.450 0.000 0.850 24 N CB 1.884 39.821 38.487 -0.918 0.000 1.228 24 N HN 0.626 nan 8.380 nan 0.000 0.491 25 c N 3.347 121.920 118.600 -0.044 0.000 2.344 25 c HA 0.436 5.014 4.570 0.013 0.000 0.326 25 c C -1.088 173.193 174.090 0.319 0.000 1.201 25 c CA -0.784 55.609 56.329 0.107 0.000 1.410 25 c CB -1.190 41.352 42.510 0.053 0.000 2.070 25 c HN 0.683 nan 8.230 nan 0.000 0.445 26 Y N 6.808 127.276 120.300 0.280 0.000 2.353 26 Y HA 0.575 5.132 4.550 0.012 0.000 0.340 26 Y C -0.051 176.020 175.900 0.286 0.000 0.972 26 Y CA -0.538 57.762 58.100 0.333 0.000 1.157 26 Y CB 1.203 39.905 38.460 0.403 0.000 1.157 26 Y HN 0.689 nan 8.280 nan 0.000 0.495 27 V N 3.685 123.587 119.914 -0.019 0.000 2.459 27 V HA 0.935 5.063 4.120 0.013 0.000 0.295 27 V C -0.500 175.597 176.094 0.004 0.000 1.029 27 V CA -0.252 62.035 62.300 -0.022 0.000 0.874 27 V CB 0.887 32.688 31.823 -0.037 0.000 0.985 27 V HN 0.844 nan 8.190 nan 0.000 0.438 28 S N 1.785 117.534 115.700 0.082 0.000 2.638 28 S HA 0.835 5.312 4.470 0.013 0.000 0.274 28 S C 0.586 175.313 174.600 0.211 0.000 1.157 28 S CA -0.000 58.257 58.200 0.095 0.000 0.826 28 S CB 1.228 64.317 63.200 -0.185 0.000 1.139 28 S HN 2.656 nan 8.310 nan 0.000 0.474 29 G N 0.396 109.256 108.800 0.100 0.000 2.160 29 G HA2 -0.185 3.782 3.960 0.013 0.000 0.251 29 G HA3 -0.185 3.782 3.960 0.013 0.000 0.251 29 G C -0.246 174.734 174.900 0.133 0.000 1.008 29 G CA 0.659 45.812 45.100 0.089 0.000 0.724 29 G HN 1.676 nan 8.290 nan 0.000 0.514 30 F N -0.916 119.084 119.950 0.083 0.000 2.483 30 F HA 0.916 5.451 4.527 0.014 0.000 0.329 30 F C 0.024 175.994 175.800 0.283 0.000 1.064 30 F CA -1.966 56.059 58.000 0.040 0.000 0.986 30 F CB 1.527 40.381 39.000 -0.244 0.000 1.218 30 F HN 0.165 nan 8.300 nan 0.000 0.484 31 H N 1.530 120.857 119.070 0.428 0.000 3.087 31 H HA 0.338 4.903 4.556 0.014 0.000 0.348 31 H C -3.014 172.615 175.328 0.500 0.000 1.092 31 H CA -1.497 54.830 56.048 0.465 0.000 1.285 31 H CB 3.187 33.085 29.762 0.227 0.000 1.875 31 H HN 0.491 nan 8.280 nan 0.000 0.512 32 P HA 0.050 nan 4.420 nan 0.000 0.289 32 P C 0.623 178.074 177.300 0.251 0.000 1.299 32 P CA -0.142 63.134 63.100 0.292 0.000 0.766 32 P CB 0.928 32.734 31.700 0.177 0.000 1.226 33 S N -2.605 112.975 115.700 -0.200 0.000 2.496 33 S HA -0.003 4.475 4.470 0.013 0.000 0.224 33 S C 0.497 175.089 174.600 -0.014 0.000 0.996 33 S CA 0.125 58.055 58.200 -0.450 0.000 0.927 33 S CB -0.807 61.582 63.200 -1.352 0.000 0.774 33 S HN 0.314 nan 8.310 nan 0.000 0.524 34 D N 1.783 122.169 120.400 -0.023 0.000 2.417 34 D HA 0.415 5.063 4.640 0.013 0.000 0.250 34 D C -0.472 175.834 176.300 0.011 0.000 1.166 34 D CA 0.492 54.471 54.000 -0.034 0.000 0.881 34 D CB 0.932 41.688 40.800 -0.074 0.000 1.164 34 D HN 0.400 nan 8.370 nan 0.000 0.467 35 I N 0.850 121.396 120.570 -0.040 0.000 2.841 35 I HA 0.146 4.324 4.170 0.013 0.000 0.298 35 I C -1.296 174.739 176.117 -0.138 0.000 1.304 35 I CA -0.658 60.575 61.300 -0.112 0.000 1.019 35 I CB 2.063 39.836 38.000 -0.377 0.000 1.282 35 I HN 0.126 nan 8.210 nan 0.000 0.432 36 E N 6.037 126.137 120.200 -0.167 0.000 2.176 36 E HA 0.589 4.947 4.350 0.013 0.000 0.267 36 E C -1.508 174.917 176.600 -0.291 0.000 0.893 36 E CA -0.777 55.513 56.400 -0.183 0.000 0.761 36 E CB 2.765 32.391 29.700 -0.123 0.000 1.133 36 E HN 0.246 nan 8.360 nan 0.000 0.409 37 V N 3.387 123.030 119.914 -0.451 0.000 2.525 37 V HA 0.293 4.420 4.120 0.013 0.000 0.299 37 V C -0.776 175.036 176.094 -0.470 0.000 1.034 37 V CA -0.883 61.042 62.300 -0.624 0.000 0.863 37 V CB 1.904 32.943 31.823 -1.306 0.000 0.999 37 V HN 0.669 nan 8.190 nan 0.000 0.423 38 D N 3.953 124.191 120.400 -0.272 0.000 2.457 38 D HA 0.621 5.269 4.640 0.013 0.000 0.240 38 D C -0.647 175.584 176.300 -0.115 0.000 1.041 38 D CA -0.320 53.587 54.000 -0.154 0.000 0.861 38 D CB 2.920 43.662 40.800 -0.096 0.000 1.394 38 D HN 0.303 nan 8.370 nan 0.000 0.473 39 L N 1.610 122.790 121.223 -0.071 0.000 2.309 39 L HA 0.497 4.845 4.340 0.013 0.000 0.282 39 L C -0.260 176.609 176.870 -0.003 0.000 1.036 39 L CA -0.700 54.114 54.840 -0.043 0.000 0.806 39 L CB 1.074 43.093 42.059 -0.066 0.000 1.220 39 L HN 0.107 nan 8.230 nan 0.000 0.429 40 L N 3.380 124.622 121.223 0.032 0.000 2.346 40 L HA 0.565 4.913 4.340 0.013 0.000 0.274 40 L C -0.388 176.515 176.870 0.054 0.000 1.007 40 L CA -0.664 54.194 54.840 0.031 0.000 0.818 40 L CB 2.062 44.127 42.059 0.011 0.000 1.284 40 L HN 0.512 nan 8.230 nan 0.000 0.424 41 K N 3.101 123.489 120.400 -0.020 0.000 2.450 41 K HA 0.280 4.608 4.320 0.013 0.000 0.257 41 K C -0.476 176.018 176.600 -0.178 0.000 0.953 41 K CA -0.509 55.652 56.287 -0.210 0.000 0.844 41 K CB 0.753 33.200 32.500 -0.088 0.000 1.103 41 K HN 0.653 nan 8.250 nan 0.000 0.429 42 N N 3.281 121.848 118.700 -0.223 0.000 2.714 42 N HA -0.228 4.520 4.740 0.013 0.000 0.252 42 N C 0.568 176.039 175.510 -0.064 0.000 1.014 42 N CA 1.519 54.498 53.050 -0.119 0.000 0.735 42 N CB -1.239 37.186 38.487 -0.104 0.000 0.924 42 N HN 1.121 nan 8.380 nan 0.000 0.540 43 G N -1.149 107.621 108.800 -0.050 0.000 2.184 43 G HA2 -0.338 3.630 3.960 0.013 0.000 0.264 43 G HA3 -0.338 3.630 3.960 0.013 0.000 0.264 43 G C -0.135 174.752 174.900 -0.022 0.000 0.975 43 G CA 0.788 45.872 45.100 -0.027 0.000 0.642 43 G HN 0.587 nan 8.290 nan 0.000 0.536 44 E N 0.121 120.305 120.200 -0.026 0.000 2.204 44 E HA 0.450 4.808 4.350 0.013 0.000 0.276 44 E C 0.478 177.072 176.600 -0.009 0.000 0.974 44 E CA -0.951 55.439 56.400 -0.016 0.000 0.815 44 E CB 1.259 30.950 29.700 -0.015 0.000 1.119 44 E HN 0.290 nan 8.360 nan 0.000 0.393 45 R N 3.074 123.569 120.500 -0.008 0.000 2.484 45 R HA 0.058 4.406 4.340 0.013 0.000 0.293 45 R C -0.335 175.968 176.300 0.004 0.000 1.023 45 R CA -0.008 56.088 56.100 -0.007 0.000 1.037 45 R CB 0.168 30.460 30.300 -0.013 0.000 0.951 45 R HN 0.489 nan 8.270 nan 0.000 0.418 46 I N 4.958 125.534 120.570 0.010 0.000 2.471 46 I HA -0.040 4.137 4.170 0.013 0.000 0.286 46 I C 1.370 177.492 176.117 0.009 0.000 1.079 46 I CA 0.165 61.477 61.300 0.020 0.000 1.398 46 I CB 1.340 39.357 38.000 0.029 0.000 1.403 46 I HN 0.717 nan 8.210 nan 0.000 0.530 47 E N 4.787 124.994 120.200 0.011 0.000 2.107 47 E HA -0.066 4.292 4.350 0.013 0.000 0.191 47 E C 0.244 176.848 176.600 0.006 0.000 0.982 47 E CA 0.956 57.360 56.400 0.008 0.000 0.809 47 E CB 0.173 29.878 29.700 0.008 0.000 0.756 47 E HN 0.477 nan 8.360 nan 0.000 0.459 48 K N 1.606 122.008 120.400 0.003 0.000 2.296 48 K HA 0.301 4.629 4.320 0.013 0.000 0.257 48 K C -1.240 175.348 176.600 -0.020 0.000 1.088 48 K CA -0.205 56.079 56.287 -0.006 0.000 0.980 48 K CB 1.466 33.964 32.500 -0.003 0.000 1.430 48 K HN -0.156 nan 8.250 nan 0.000 0.441 49 V N 2.708 122.609 119.914 -0.022 0.000 2.638 49 V HA 0.267 4.395 4.120 0.013 0.000 0.306 49 V C -0.259 175.773 176.094 -0.102 0.000 1.052 49 V CA -0.925 61.350 62.300 -0.042 0.000 0.885 49 V CB 1.984 33.831 31.823 0.038 0.000 0.999 49 V HN 0.634 nan 8.190 nan 0.000 0.424 50 E N 3.641 123.631 120.200 -0.350 0.000 2.243 50 E HA 0.666 5.024 4.350 0.013 0.000 0.260 50 E C -1.130 175.077 176.600 -0.654 0.000 0.985 50 E CA -0.758 55.311 56.400 -0.552 0.000 0.858 50 E CB 1.997 31.246 29.700 -0.751 0.000 1.210 50 E HN 0.908 nan 8.360 nan 0.000 0.411 51 H N -1.995 116.770 119.070 -0.507 0.000 3.016 51 H HA 0.341 4.904 4.556 0.012 0.000 0.362 51 H C -0.813 174.447 175.328 -0.113 0.000 1.233 51 H CA -0.995 54.782 56.048 -0.451 0.000 1.124 51 H CB 0.927 30.110 29.762 -0.965 0.000 1.850 51 H HN 0.548 nan 8.280 nan 0.000 0.549 52 S N 0.940 116.723 115.700 0.139 0.000 2.608 52 S HA 0.057 4.535 4.470 0.013 0.000 0.261 52 S C -0.127 174.558 174.600 0.141 0.000 1.314 52 S CA -0.622 57.664 58.200 0.144 0.000 0.992 52 S CB 0.491 63.808 63.200 0.195 0.000 0.935 52 S HN 0.576 nan 8.310 nan 0.000 0.564 53 D N 0.859 121.312 120.400 0.090 0.000 2.350 53 D HA 0.199 4.846 4.640 0.013 0.000 0.249 53 D C 0.079 176.414 176.300 0.059 0.000 1.119 53 D CA -0.357 53.688 54.000 0.077 0.000 0.886 53 D CB 0.583 41.407 40.800 0.040 0.000 1.195 53 D HN 0.493 nan 8.370 nan 0.000 0.437 54 L N 2.310 123.567 121.223 0.055 0.000 2.667 54 L HA -0.010 4.338 4.340 0.013 0.000 0.278 54 L C 0.236 177.109 176.870 0.005 0.000 1.217 54 L CA 1.097 55.952 54.840 0.026 0.000 0.935 54 L CB -0.094 41.970 42.059 0.009 0.000 1.193 54 L HN 0.255 nan 8.230 nan 0.000 0.493 55 S N 3.815 119.416 115.700 -0.165 0.000 2.732 55 S HA 0.909 5.387 4.470 0.013 0.000 0.293 55 S C -1.108 173.250 174.600 -0.404 0.000 1.159 55 S CA -0.404 57.594 58.200 -0.335 0.000 0.847 55 S CB 0.972 63.887 63.200 -0.475 0.000 1.169 55 S HN 0.538 nan 8.310 nan 0.000 0.501 56 F N -0.917 118.813 119.950 -0.367 0.000 2.686 56 F HA 0.814 5.348 4.527 0.013 0.000 0.311 56 F C -0.344 175.465 175.800 0.014 0.000 1.128 56 F CA -0.918 56.926 58.000 -0.259 0.000 0.946 56 F CB 0.831 39.593 39.000 -0.396 0.000 1.336 56 F HN 0.388 nan 8.300 nan 0.000 0.457 57 S N 0.434 116.300 115.700 0.276 0.000 2.713 57 S HA 0.283 4.761 4.470 0.013 0.000 0.277 57 S C 1.044 175.633 174.600 -0.018 0.000 1.168 57 S CA -0.586 57.698 58.200 0.141 0.000 0.994 57 S CB 1.420 64.692 63.200 0.120 0.000 1.054 57 S HN 0.841 nan 8.310 nan 0.000 0.555 58 K N 1.026 121.355 120.400 -0.119 0.000 2.113 58 K HA -0.193 4.135 4.320 0.013 0.000 0.208 58 K C 0.893 177.227 176.600 -0.442 0.000 1.047 58 K CA 1.968 58.094 56.287 -0.268 0.000 0.928 58 K CB -0.285 32.109 32.500 -0.176 0.000 0.716 58 K HN 0.671 nan 8.250 nan 0.000 0.446 59 D N -1.734 118.511 120.400 -0.259 0.000 2.336 59 D HA -0.128 4.520 4.640 0.013 0.000 0.229 59 D C -0.155 176.081 176.300 -0.107 0.000 1.061 59 D CA 0.181 54.058 54.000 -0.204 0.000 0.875 59 D CB -0.536 40.233 40.800 -0.052 0.000 0.904 59 D HN 0.537 nan 8.370 nan 0.000 0.525 60 W N 0.020 121.287 121.300 -0.055 0.000 1.628 60 W HA -0.290 4.378 4.660 0.012 0.000 0.245 60 W C 0.448 176.735 176.519 -0.387 0.000 0.995 60 W CA 0.464 57.650 57.345 -0.265 0.000 0.424 60 W CB -2.409 26.853 29.460 -0.329 0.000 2.004 60 W HN 0.200 nan 8.180 nan 0.000 1.271 61 S N 0.881 116.555 115.700 -0.042 0.000 2.576 61 S HA 0.570 5.048 4.470 0.013 0.000 0.276 61 S C -0.164 174.239 174.600 -0.329 0.000 1.339 61 S CA -0.563 57.553 58.200 -0.140 0.000 1.039 61 S CB 0.800 63.997 63.200 -0.005 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.627 121.322 119.950 -0.425 0.000 2.370 62 F HA 0.577 5.112 4.527 0.013 0.000 0.319 62 F C 0.225 175.639 175.800 -0.643 0.000 1.129 62 F CA -0.618 56.991 58.000 -0.652 0.000 1.109 62 F CB 0.779 39.139 39.000 -1.066 0.000 1.262 62 F HN 0.761 nan 8.300 nan 0.000 0.534 63 Y N -0.597 119.660 120.300 -0.073 0.000 2.544 63 Y HA 0.827 5.385 4.550 0.012 0.000 0.342 63 Y C -2.053 173.981 175.900 0.224 0.000 1.062 63 Y CA -1.900 56.227 58.100 0.044 0.000 1.023 63 Y CB 1.071 39.536 38.460 0.007 0.000 1.308 63 Y HN 0.463 nan 8.280 nan 0.000 0.457 64 L N 3.581 125.076 121.223 0.454 0.000 2.434 64 L HA 0.539 4.887 4.340 0.013 0.000 0.260 64 L C -1.628 175.526 176.870 0.473 0.000 0.983 64 L CA -1.108 53.970 54.840 0.397 0.000 0.820 64 L CB 2.582 44.846 42.059 0.340 0.000 1.361 64 L HN 0.734 nan 8.230 nan 0.000 0.410 65 L N 2.181 123.665 121.223 0.435 0.000 2.287 65 L HA 0.524 4.872 4.340 0.013 0.000 0.287 65 L C -1.313 175.749 176.870 0.320 0.000 1.022 65 L CA 0.076 55.198 54.840 0.470 0.000 0.814 65 L CB 0.778 43.072 42.059 0.391 0.000 1.217 65 L HN 0.261 nan 8.230 nan 0.000 0.420 66 Y N 5.432 125.899 120.300 0.279 0.000 2.342 66 Y HA 0.607 5.164 4.550 0.011 0.000 0.334 66 Y C -0.614 175.389 175.900 0.172 0.000 1.067 66 Y CA -0.104 58.095 58.100 0.165 0.000 1.128 66 Y CB 1.398 39.891 38.460 0.055 0.000 1.200 66 Y HN 0.588 nan 8.280 nan 0.000 0.464 67 Y N -0.876 119.504 120.300 0.134 0.000 2.552 67 Y HA 0.739 5.296 4.550 0.013 0.000 0.337 67 Y C -1.006 174.959 175.900 0.108 0.000 1.094 67 Y CA -1.287 56.854 58.100 0.068 0.000 1.028 67 Y CB 1.709 40.197 38.460 0.047 0.000 1.321 67 Y HN 0.505 nan 8.280 nan 0.000 0.456 68 T N 1.305 115.966 114.554 0.179 0.000 2.933 68 T HA 0.299 4.657 4.350 0.013 0.000 0.305 68 T C -1.546 173.121 174.700 -0.055 0.000 1.092 68 T CA -0.610 61.527 62.100 0.062 0.000 1.008 68 T CB 1.636 70.463 68.868 -0.068 0.000 1.102 68 T HN 0.872 nan 8.240 nan 0.000 0.469 69 E N 2.574 122.601 120.200 -0.289 0.000 2.338 69 E HA 0.537 4.895 4.350 0.013 0.000 0.272 69 E C -0.876 175.624 176.600 -0.165 0.000 1.029 69 E CA -0.408 55.584 56.400 -0.679 0.000 0.872 69 E CB 0.408 29.661 29.700 -0.744 0.000 1.015 69 E HN 0.445 nan 8.360 nan 0.000 0.417 70 F N 0.096 119.796 119.950 -0.417 0.000 2.713 70 F HA 0.443 4.972 4.527 0.004 0.000 0.311 70 F C -1.452 174.218 175.800 -0.215 0.000 1.141 70 F CA -1.221 56.612 58.000 -0.278 0.000 0.939 70 F CB 1.247 40.022 39.000 -0.374 0.000 1.325 70 F HN 0.104 nan 8.300 nan 0.000 0.453 71 T N 4.427 118.761 114.554 -0.367 0.000 2.842 71 T HA 0.464 4.822 4.350 0.013 0.000 0.308 71 T C -2.745 171.713 174.700 -0.404 0.000 1.041 71 T CA -1.117 60.724 62.100 -0.433 0.000 0.964 71 T CB 1.014 69.779 68.868 -0.171 0.000 0.972 71 T HN 0.445 nan 8.240 nan 0.000 0.460 72 P HA 0.245 nan 4.420 nan 0.000 0.269 72 P C -0.144 177.191 177.300 0.058 0.000 1.209 72 P CA -0.182 62.843 63.100 -0.125 0.000 0.776 72 P CB 0.659 32.347 31.700 -0.019 0.000 0.876 73 T N -2.914 111.758 114.554 0.197 0.000 2.864 73 T HA 0.244 4.602 4.350 0.013 0.000 0.289 73 T C 1.103 175.885 174.700 0.136 0.000 1.082 73 T CA -0.715 61.460 62.100 0.125 0.000 1.009 73 T CB 1.610 70.539 68.868 0.102 0.000 1.234 73 T HN 0.427 nan 8.240 nan 0.000 0.526 74 E N 0.488 120.737 120.200 0.082 0.000 2.086 74 E HA -0.270 4.088 4.350 0.013 0.000 0.205 74 E C 1.623 178.266 176.600 0.072 0.000 1.027 74 E CA 1.743 58.181 56.400 0.063 0.000 0.830 74 E CB -0.012 29.711 29.700 0.038 0.000 0.751 74 E HN 0.650 nan 8.360 nan 0.000 0.456 75 K N -0.298 120.144 120.400 0.071 0.000 2.373 75 K HA 0.038 4.366 4.320 0.013 0.000 0.200 75 K C -0.529 176.096 176.600 0.042 0.000 1.054 75 K CA -0.193 56.122 56.287 0.046 0.000 1.065 75 K CB 0.653 33.170 32.500 0.028 0.000 0.886 75 K HN 0.024 nan 8.250 nan 0.000 0.546 76 D N 2.277 122.722 120.400 0.075 0.000 2.351 76 D HA 0.059 4.707 4.640 0.013 0.000 0.251 76 D C -0.604 175.692 176.300 -0.007 0.000 1.137 76 D CA 0.410 54.410 54.000 -0.000 0.000 0.879 76 D CB 1.283 42.112 40.800 0.049 0.000 1.181 76 D HN 0.125 nan 8.370 nan 0.000 0.448 77 E N 1.792 121.902 120.200 -0.150 0.000 2.175 77 E HA 0.311 4.669 4.350 0.013 0.000 0.278 77 E C -0.757 175.724 176.600 -0.198 0.000 0.969 77 E CA -0.603 55.771 56.400 -0.043 0.000 0.796 77 E CB 1.288 30.979 29.700 -0.016 0.000 1.104 77 E HN 0.345 nan 8.360 nan 0.000 0.395 78 Y N 0.653 121.114 120.300 0.269 0.000 2.509 78 Y HA 0.707 5.261 4.550 0.005 0.000 0.341 78 Y C 0.153 176.161 175.900 0.179 0.000 1.038 78 Y CA -0.723 57.495 58.100 0.197 0.000 1.089 78 Y CB 2.191 40.748 38.460 0.161 0.000 1.241 78 Y HN 0.588 nan 8.280 nan 0.000 0.468 79 A N 0.359 123.324 122.820 0.241 0.000 2.599 79 A HA 0.663 4.991 4.320 0.013 0.000 0.290 79 A C -1.893 175.737 177.584 0.076 0.000 1.101 79 A CA -0.743 51.386 52.037 0.153 0.000 0.674 79 A CB 1.069 20.127 19.000 0.097 0.000 1.277 79 A HN 0.833 nan 8.150 nan 0.000 0.419 80 c N 0.587 119.218 118.600 0.050 0.000 2.417 80 c HA 0.869 5.447 4.570 0.013 0.000 0.324 80 c C -0.051 174.025 174.090 -0.023 0.000 1.240 80 c CA -0.450 55.874 56.329 -0.008 0.000 1.632 80 c CB 0.671 43.178 42.510 -0.006 0.000 2.241 80 c HN 0.907 nan 8.230 nan 0.000 0.499 81 R N 4.525 124.987 120.500 -0.063 0.000 2.439 81 R HA 0.761 5.109 4.340 0.013 0.000 0.310 81 R C -1.808 174.423 176.300 -0.115 0.000 0.955 81 R CA -0.329 55.731 56.100 -0.067 0.000 0.853 81 R CB 1.418 31.685 30.300 -0.055 0.000 1.171 81 R HN 0.656 nan 8.270 nan 0.000 0.449 82 V N 4.142 123.994 119.914 -0.105 0.000 2.540 82 V HA 0.422 4.550 4.120 0.013 0.000 0.302 82 V C -0.600 175.435 176.094 -0.098 0.000 1.035 82 V CA -0.979 61.236 62.300 -0.142 0.000 0.873 82 V CB 1.813 33.543 31.823 -0.154 0.000 0.992 82 V HN 0.728 nan 8.190 nan 0.000 0.428 83 N N 2.139 120.778 118.700 -0.103 0.000 2.272 83 N HA 0.558 5.306 4.740 0.013 0.000 0.305 83 N C -1.274 174.229 175.510 -0.012 0.000 1.103 83 N CA -0.440 52.579 53.050 -0.052 0.000 0.791 83 N CB 1.763 40.217 38.487 -0.055 0.000 1.356 83 N HN 0.923 nan 8.380 nan 0.000 0.486 84 H N 1.365 120.373 119.070 -0.103 0.000 3.042 84 H HA 0.165 4.728 4.556 0.013 0.000 0.346 84 H C 0.062 175.367 175.328 -0.038 0.000 1.294 84 H CA -0.506 55.487 56.048 -0.091 0.000 1.141 84 H CB 1.644 31.341 29.762 -0.109 0.000 1.872 84 H HN 0.276 nan 8.280 nan 0.000 0.541 85 V N 2.839 122.469 119.914 -0.473 0.000 2.453 85 V HA -0.232 3.896 4.120 0.013 0.000 0.252 85 V C 2.121 178.182 176.094 -0.055 0.000 1.068 85 V CA 3.139 65.296 62.300 -0.239 0.000 1.070 85 V CB -0.666 30.997 31.823 -0.266 0.000 0.664 85 V HN 0.905 nan 8.190 nan 0.000 0.461 86 T N -2.083 112.532 114.554 0.100 0.000 3.118 86 T HA 0.133 4.490 4.350 0.013 0.000 0.260 86 T C 0.546 175.315 174.700 0.116 0.000 1.139 86 T CA 0.304 62.510 62.100 0.176 0.000 1.085 86 T CB -0.427 68.627 68.868 0.309 0.000 0.934 86 T HN 0.386 nan 8.240 nan 0.000 0.518 87 L N 2.150 123.429 121.223 0.093 0.000 2.307 87 L HA 0.423 4.771 4.340 0.013 0.000 0.284 87 L C 1.613 178.497 176.870 0.025 0.000 1.023 87 L CA -0.695 54.177 54.840 0.053 0.000 0.810 87 L CB 1.852 43.938 42.059 0.046 0.000 1.231 87 L HN 0.152 nan 8.230 nan 0.000 0.423 88 S N 1.632 117.343 115.700 0.019 0.000 2.406 88 S HA 0.007 4.485 4.470 0.013 0.000 0.228 88 S C 0.590 175.191 174.600 0.002 0.000 1.020 88 S CA 0.411 58.616 58.200 0.009 0.000 0.965 88 S CB 0.087 63.293 63.200 0.010 0.000 0.798 88 S HN 0.742 nan 8.310 nan 0.000 0.488 89 Q N 0.215 120.016 119.800 0.002 0.000 2.553 89 Q HA 0.517 4.864 4.340 0.013 0.000 0.293 89 Q C -3.143 172.853 176.000 -0.006 0.000 1.038 89 Q CA -2.563 53.237 55.803 -0.004 0.000 0.777 89 Q CB 1.435 30.171 28.738 -0.004 0.000 1.487 89 Q HN 0.064 nan 8.270 nan 0.000 0.426 90 P HA -0.002 nan 4.420 nan 0.000 0.266 90 P C -1.270 176.020 177.300 -0.016 0.000 1.195 90 P CA 0.189 63.275 63.100 -0.022 0.000 0.768 90 P CB 0.434 32.117 31.700 -0.029 0.000 0.838 91 K N 3.729 124.116 120.400 -0.021 0.000 2.213 91 K HA 0.382 4.710 4.320 0.013 0.000 0.270 91 K C -0.662 175.931 176.600 -0.012 0.000 1.002 91 K CA -0.515 55.766 56.287 -0.011 0.000 0.868 91 K CB 0.534 33.028 32.500 -0.009 0.000 1.093 91 K HN 0.349 nan 8.250 nan 0.000 0.454 92 I N 5.149 125.720 120.570 0.001 0.000 2.354 92 I HA 0.251 4.429 4.170 0.013 0.000 0.292 92 I C -0.429 175.706 176.117 0.029 0.000 0.989 92 I CA -0.938 60.368 61.300 0.010 0.000 1.188 92 I CB 1.479 39.486 38.000 0.012 0.000 1.342 92 I HN 0.316 nan 8.210 nan 0.000 0.457 93 V N 6.823 126.764 119.914 0.044 0.000 2.409 93 V HA 0.322 4.450 4.120 0.013 0.000 0.291 93 V C 0.305 176.464 176.094 0.108 0.000 1.020 93 V CA -1.014 61.330 62.300 0.073 0.000 0.848 93 V CB 1.820 33.693 31.823 0.084 0.000 0.990 93 V HN 0.635 nan 8.190 nan 0.000 0.430 94 K N 2.969 123.438 120.400 0.115 0.000 2.270 94 K HA 0.188 4.516 4.320 0.013 0.000 0.276 94 K C -0.534 176.211 176.600 0.242 0.000 1.023 94 K CA -0.490 55.891 56.287 0.157 0.000 0.955 94 K CB 1.181 33.745 32.500 0.107 0.000 0.975 94 K HN 0.679 nan 8.250 nan 0.000 0.471 95 W N 4.074 125.436 121.300 0.104 0.000 2.303 95 W HA 0.023 4.689 4.660 0.010 0.000 0.318 95 W C -0.466 176.127 176.519 0.124 0.000 1.362 95 W CA -0.093 57.325 57.345 0.122 0.000 1.234 95 W CB 0.296 29.841 29.460 0.143 0.000 1.248 95 W HN 0.419 nan 8.180 nan 0.000 0.546 96 D N 5.559 125.835 120.400 -0.206 0.000 2.440 96 D HA 0.217 4.865 4.640 0.013 0.000 0.239 96 D C 1.021 176.969 176.300 -0.587 0.000 1.084 96 D CA -0.429 53.357 54.000 -0.356 0.000 0.843 96 D CB 1.087 41.825 40.800 -0.103 0.000 1.097 96 D HN 0.587 nan 8.370 nan 0.000 0.531 97 R N 1.978 121.956 120.500 -0.869 0.000 2.249 97 R HA -0.072 4.276 4.340 0.013 0.000 0.230 97 R C 0.034 176.255 176.300 -0.130 0.000 1.121 97 R CA 0.862 56.589 56.100 -0.622 0.000 0.997 97 R CB 0.240 30.222 30.300 -0.531 0.000 0.867 97 R HN 0.369 nan 8.270 nan 0.000 0.465 98 D N -0.606 119.723 120.400 -0.119 0.000 2.463 98 D HA 0.181 4.829 4.640 0.013 0.000 0.224 98 D C 0.366 176.671 176.300 0.008 0.000 1.174 98 D CA 0.343 54.326 54.000 -0.029 0.000 0.829 98 D CB 0.553 41.328 40.800 -0.043 0.000 0.993 98 D HN 0.056 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.626 119.600 0.043 0.000 2.572 99 M HA 0.000 4.488 4.480 0.013 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.638 32.600 0.063 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411