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 2c7u_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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1 I N 1.612 122.170 120.570 -0.019 0.000 2.775 1 I HA 0.014 4.184 4.170 -0.000 0.000 0.290 1 I C -0.106 176.050 176.117 0.066 0.000 1.203 1 I CA 0.862 62.154 61.300 -0.014 0.000 1.433 1 I CB 0.341 38.272 38.000 -0.114 0.000 1.354 1 I HN 0.458 nan 8.210 nan 0.000 0.579 2 Q N 6.725 126.586 119.800 0.101 0.000 2.274 2 Q HA 0.478 4.818 4.340 -0.000 0.000 0.268 2 Q C -1.216 174.909 176.000 0.208 0.000 1.015 2 Q CA -0.773 55.144 55.803 0.188 0.000 0.775 2 Q CB 2.488 31.311 28.738 0.141 0.000 1.256 2 Q HN 0.542 nan 8.270 nan 0.000 0.442 3 R N 1.016 121.696 120.500 0.300 0.000 2.562 3 R HA 0.514 4.854 4.340 -0.000 0.000 0.298 3 R C -0.675 175.784 176.300 0.264 0.000 0.961 3 R CA -0.675 55.572 56.100 0.244 0.000 0.881 3 R CB 1.781 32.212 30.300 0.219 0.000 1.159 3 R HN 0.418 nan 8.270 nan 0.000 0.450 4 T N 4.456 119.116 114.554 0.176 0.000 2.817 4 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 4 T C -2.105 172.636 174.700 0.069 0.000 0.964 4 T CA -1.436 60.736 62.100 0.120 0.000 1.085 4 T CB 0.884 69.814 68.868 0.104 0.000 0.921 4 T HN 0.337 nan 8.240 nan 0.000 0.502 5 P HA 0.174 nan 4.420 nan 0.000 0.268 5 P C -0.480 176.837 177.300 0.029 0.000 1.204 5 P CA -0.353 62.749 63.100 0.003 0.000 0.768 5 P CB 0.662 32.216 31.700 -0.243 0.000 0.842 6 K N 3.044 123.487 120.400 0.072 0.000 2.205 6 K HA 0.452 4.772 4.320 -0.000 0.000 0.279 6 K C 0.040 176.678 176.600 0.063 0.000 1.027 6 K CA -0.485 55.843 56.287 0.068 0.000 0.932 6 K CB 0.537 33.087 32.500 0.083 0.000 1.032 6 K HN 0.432 nan 8.250 nan 0.000 0.466 7 I N 2.628 123.242 120.570 0.073 0.000 2.406 7 I HA 0.197 4.366 4.170 -0.000 0.000 0.290 7 I C -0.424 175.791 176.117 0.163 0.000 0.999 7 I CA -0.656 60.700 61.300 0.094 0.000 1.124 7 I CB 1.719 39.750 38.000 0.051 0.000 1.289 7 I HN 0.362 nan 8.210 nan 0.000 0.441 8 Q N 5.595 125.552 119.800 0.261 0.000 2.310 8 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 8 Q C -1.286 174.975 176.000 0.435 0.000 1.025 8 Q CA -0.877 55.136 55.803 0.350 0.000 0.772 8 Q CB 3.248 32.213 28.738 0.379 0.000 1.253 8 Q HN 0.465 nan 8.270 nan 0.000 0.450 9 V N 3.202 123.336 119.914 0.367 0.000 2.370 9 V HA 0.604 4.724 4.120 -0.000 0.000 0.279 9 V C -0.752 175.646 176.094 0.506 0.000 1.029 9 V CA -0.702 61.783 62.300 0.308 0.000 0.870 9 V CB -0.421 31.556 31.823 0.256 0.000 0.984 9 V HN 0.737 nan 8.190 nan 0.000 0.451 10 Y N 1.692 122.109 120.300 0.195 0.000 2.656 10 Y HA 0.798 5.348 4.550 -0.000 0.000 0.334 10 Y C -0.264 175.672 175.900 0.058 0.000 1.179 10 Y CA -1.186 57.069 58.100 0.259 0.000 1.050 10 Y CB 1.015 39.589 38.460 0.189 0.000 1.308 10 Y HN 0.584 nan 8.280 nan 0.000 0.456 11 S N 0.978 116.870 115.700 0.319 0.000 2.651 11 S HA 0.441 4.910 4.470 -0.000 0.000 0.291 11 S C 0.764 175.492 174.600 0.214 0.000 1.141 11 S CA -0.549 57.751 58.200 0.167 0.000 1.027 11 S CB 2.145 65.544 63.200 0.331 0.000 1.043 11 S HN 1.037 nan 8.310 nan 0.000 0.530 12 R N 0.551 121.106 120.500 0.090 0.000 2.075 12 R HA -0.033 4.306 4.340 -0.000 0.000 0.232 12 R C 0.058 176.216 176.300 -0.237 0.000 1.126 12 R CA 1.077 57.122 56.100 -0.091 0.000 0.963 12 R CB -0.162 30.000 30.300 -0.230 0.000 0.858 12 R HN 0.779 nan 8.270 nan 0.000 0.435 13 H N -0.080 119.090 119.070 0.168 0.000 2.670 13 H HA 0.329 4.884 4.556 -0.000 0.000 0.361 13 H C -2.347 173.077 175.328 0.159 0.000 1.169 13 H CA -2.832 53.295 56.048 0.131 0.000 1.198 13 H CB 1.283 31.103 29.762 0.097 0.000 1.700 13 H HN 0.039 nan 8.280 nan 0.000 0.542 14 P HA -0.017 nan 4.420 nan 0.000 0.258 14 P C -0.441 176.982 177.300 0.206 0.000 1.172 14 P CA 0.078 63.300 63.100 0.203 0.000 0.762 14 P CB 0.037 31.820 31.700 0.139 0.000 0.764 15 A N 4.287 127.257 122.820 0.252 0.000 2.492 15 A HA 0.165 4.485 4.320 -0.000 0.000 0.254 15 A C 0.239 177.906 177.584 0.139 0.000 1.091 15 A CA 0.121 52.310 52.037 0.253 0.000 0.768 15 A CB -0.205 19.082 19.000 0.479 0.000 1.028 15 A HN 0.553 nan 8.150 nan 0.000 0.498 16 E N 2.770 123.014 120.200 0.073 0.000 2.265 16 E HA 0.144 4.494 4.350 -0.000 0.000 0.262 16 E C -1.133 175.469 176.600 0.003 0.000 0.889 16 E CA -1.024 55.397 56.400 0.034 0.000 0.789 16 E CB 1.234 30.944 29.700 0.016 0.000 1.221 16 E HN 0.696 nan 8.360 nan 0.000 0.414 17 N N 1.459 120.170 118.700 0.018 0.000 2.365 17 N HA 0.003 4.742 4.740 -0.000 0.000 0.265 17 N C 1.031 176.531 175.510 -0.017 0.000 1.288 17 N CA 1.431 54.486 53.050 0.008 0.000 0.869 17 N CB 0.924 39.428 38.487 0.028 0.000 1.071 17 N HN 0.966 nan 8.380 nan 0.000 0.480 18 G N 1.488 110.264 108.800 -0.040 0.000 2.175 18 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 18 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 18 G C -0.149 174.714 174.900 -0.062 0.000 0.982 18 G CA -0.055 45.019 45.100 -0.043 0.000 0.641 18 G HN 0.549 nan 8.290 nan 0.000 0.527 19 K N 1.271 121.621 120.400 -0.084 0.000 2.292 19 K HA 0.567 4.886 4.320 -0.000 0.000 0.257 19 K C 0.570 177.085 176.600 -0.142 0.000 0.940 19 K CA -0.010 56.224 56.287 -0.090 0.000 0.811 19 K CB 1.827 34.288 32.500 -0.065 0.000 1.120 19 K HN 0.404 nan 8.250 nan 0.000 0.428 20 S N 2.454 118.080 115.700 -0.123 0.000 2.572 20 S HA 0.193 4.663 4.470 -0.000 0.000 0.279 20 S C 0.093 174.633 174.600 -0.101 0.000 1.341 20 S CA -0.366 57.744 58.200 -0.151 0.000 1.043 20 S CB 0.721 63.856 63.200 -0.108 0.000 0.887 20 S HN 0.697 nan 8.310 nan 0.000 0.516 21 N N -0.206 118.418 118.700 -0.126 0.000 3.344 21 N HA 0.530 5.270 4.740 -0.000 0.000 0.296 21 N C -2.155 173.428 175.510 0.121 0.000 1.571 21 N CA -0.704 52.399 53.050 0.088 0.000 0.844 21 N CB 1.164 39.634 38.487 -0.028 0.000 1.718 21 N HN 0.608 nan 8.380 nan 0.000 0.589 22 F N 0.956 121.037 119.950 0.219 0.000 2.529 22 F HA 0.475 5.002 4.527 -0.000 0.000 0.320 22 F C -0.089 175.697 175.800 -0.025 0.000 1.118 22 F CA -0.723 57.356 58.000 0.131 0.000 0.915 22 F CB 1.563 40.581 39.000 0.030 0.000 1.161 22 F HN 0.215 nan 8.300 nan 0.000 0.445 23 L N 5.305 126.366 121.223 -0.270 0.000 2.281 23 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 23 L C -0.753 175.896 176.870 -0.368 0.000 1.074 23 L CA -0.099 54.286 54.840 -0.759 0.000 0.817 23 L CB -0.024 41.155 42.059 -1.467 0.000 1.168 23 L HN 0.440 nan 8.230 nan 0.000 0.434 24 N N 3.734 122.151 118.700 -0.471 0.000 2.405 24 N HA 0.417 5.157 4.740 -0.000 0.000 0.299 24 N C -1.329 173.915 175.510 -0.443 0.000 1.075 24 N CA -0.332 52.429 53.050 -0.481 0.000 0.884 24 N CB 1.809 39.717 38.487 -0.966 0.000 1.194 24 N HN 0.596 nan 8.380 nan 0.000 0.491 25 c N 3.189 121.723 118.600 -0.111 0.000 2.346 25 c HA 0.449 5.019 4.570 -0.000 0.000 0.326 25 c C -1.206 173.060 174.090 0.292 0.000 1.224 25 c CA -0.728 55.638 56.329 0.062 0.000 1.408 25 c CB -0.968 41.568 42.510 0.043 0.000 2.089 25 c HN 0.683 nan 8.230 nan 0.000 0.456 26 Y N 6.534 126.976 120.300 0.237 0.000 2.342 26 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 26 Y C -0.094 175.970 175.900 0.274 0.000 0.965 26 Y CA -0.659 57.630 58.100 0.316 0.000 1.159 26 Y CB 1.344 40.053 38.460 0.414 0.000 1.157 26 Y HN 0.677 nan 8.280 nan 0.000 0.486 27 V N 3.449 123.350 119.914 -0.020 0.000 2.483 27 V HA 0.945 5.065 4.120 -0.000 0.000 0.295 27 V C -0.502 175.577 176.094 -0.026 0.000 1.035 27 V CA -0.277 62.005 62.300 -0.030 0.000 0.896 27 V CB 0.953 32.737 31.823 -0.066 0.000 0.986 27 V HN 0.843 nan 8.190 nan 0.000 0.447 28 S N 1.721 117.471 115.700 0.083 0.000 2.570 28 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 28 S C 0.490 175.226 174.600 0.227 0.000 1.149 28 S CA 0.080 58.350 58.200 0.117 0.000 0.837 28 S CB 1.284 64.401 63.200 -0.138 0.000 1.124 28 S HN 2.683 nan 8.310 nan 0.000 0.465 29 G N 0.466 109.347 108.800 0.135 0.000 2.143 29 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.249 29 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.249 29 G C -0.246 174.749 174.900 0.159 0.000 0.981 29 G CA 0.384 45.552 45.100 0.114 0.000 0.665 29 G HN 1.775 nan 8.290 nan 0.000 0.528 30 F N -0.097 119.905 119.950 0.086 0.000 2.432 30 F HA 0.905 5.432 4.527 -0.000 0.000 0.329 30 F C -0.007 175.959 175.800 0.277 0.000 1.076 30 F CA -1.785 56.248 58.000 0.054 0.000 1.018 30 F CB 1.430 40.281 39.000 -0.248 0.000 1.201 30 F HN 0.152 nan 8.300 nan 0.000 0.489 31 H N 2.267 121.571 119.070 0.389 0.000 3.029 31 H HA 0.350 4.906 4.556 -0.000 0.000 0.358 31 H C -2.916 172.681 175.328 0.449 0.000 1.129 31 H CA -1.544 54.746 56.048 0.403 0.000 1.230 31 H CB 3.139 33.030 29.762 0.216 0.000 1.827 31 H HN 0.480 nan 8.280 nan 0.000 0.530 32 P HA 0.031 nan 4.420 nan 0.000 0.286 32 P C 0.619 178.065 177.300 0.243 0.000 1.293 32 P CA -0.135 63.126 63.100 0.270 0.000 0.770 32 P CB 0.858 32.667 31.700 0.182 0.000 1.206 33 S N -2.871 112.718 115.700 -0.185 0.000 2.527 33 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 33 S C 0.456 175.081 174.600 0.043 0.000 0.985 33 S CA 0.072 58.076 58.200 -0.326 0.000 0.921 33 S CB -0.867 61.585 63.200 -1.247 0.000 0.772 33 S HN 0.268 nan 8.310 nan 0.000 0.529 34 D N 1.783 122.202 120.400 0.031 0.000 2.434 34 D HA 0.466 5.106 4.640 -0.000 0.000 0.252 34 D C -0.566 175.777 176.300 0.071 0.000 1.185 34 D CA 0.587 54.597 54.000 0.016 0.000 0.886 34 D CB 0.533 41.320 40.800 -0.023 0.000 1.148 34 D HN 0.434 nan 8.370 nan 0.000 0.483 35 I N 1.276 121.834 120.570 -0.020 0.000 2.842 35 I HA 0.183 4.353 4.170 -0.000 0.000 0.297 35 I C -1.395 174.640 176.117 -0.137 0.000 1.380 35 I CA -0.621 60.609 61.300 -0.116 0.000 1.018 35 I CB 2.075 39.823 38.000 -0.420 0.000 1.311 35 I HN 0.104 nan 8.210 nan 0.000 0.439 36 E N 6.002 126.102 120.200 -0.167 0.000 2.185 36 E HA 0.593 4.943 4.350 -0.000 0.000 0.261 36 E C -1.898 174.527 176.600 -0.293 0.000 0.879 36 E CA -0.605 55.684 56.400 -0.185 0.000 0.756 36 E CB 1.845 31.474 29.700 -0.118 0.000 1.152 36 E HN 0.394 nan 8.360 nan 0.000 0.416 37 V N 4.828 124.453 119.914 -0.482 0.000 2.444 37 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 37 V C -0.575 175.229 176.094 -0.484 0.000 1.022 37 V CA -0.851 61.065 62.300 -0.640 0.000 0.850 37 V CB 1.784 32.837 31.823 -1.282 0.000 0.992 37 V HN 0.687 nan 8.190 nan 0.000 0.426 38 D N 4.235 124.468 120.400 -0.278 0.000 2.350 38 D HA 0.569 5.209 4.640 -0.000 0.000 0.245 38 D C -0.601 175.629 176.300 -0.116 0.000 1.036 38 D CA -0.327 53.578 54.000 -0.158 0.000 0.848 38 D CB 2.907 43.648 40.800 -0.099 0.000 1.307 38 D HN 0.297 nan 8.370 nan 0.000 0.469 39 L N 1.796 122.976 121.223 -0.071 0.000 2.307 39 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 39 L C -0.207 176.655 176.870 -0.013 0.000 1.051 39 L CA -0.667 54.146 54.840 -0.045 0.000 0.804 39 L CB 0.887 42.911 42.059 -0.059 0.000 1.197 39 L HN 0.112 nan 8.230 nan 0.000 0.431 40 L N 3.562 124.792 121.223 0.011 0.000 2.342 40 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 40 L C -0.321 176.549 176.870 -0.001 0.000 1.008 40 L CA -0.667 54.175 54.840 0.004 0.000 0.818 40 L CB 1.928 43.980 42.059 -0.012 0.000 1.296 40 L HN 0.495 nan 8.230 nan 0.000 0.427 41 K N 2.772 123.128 120.400 -0.074 0.000 2.450 41 K HA 0.277 4.597 4.320 -0.000 0.000 0.257 41 K C -0.642 175.832 176.600 -0.210 0.000 0.953 41 K CA -0.533 55.588 56.287 -0.277 0.000 0.844 41 K CB 0.769 33.168 32.500 -0.169 0.000 1.103 41 K HN 0.684 nan 8.250 nan 0.000 0.429 42 N N 3.172 121.724 118.700 -0.248 0.000 2.705 42 N HA -0.214 4.525 4.740 -0.000 0.000 0.255 42 N C 0.475 175.939 175.510 -0.077 0.000 1.008 42 N CA 1.454 54.425 53.050 -0.133 0.000 0.742 42 N CB -1.324 37.096 38.487 -0.112 0.000 0.906 42 N HN 1.111 nan 8.380 nan 0.000 0.541 43 G N -0.992 107.770 108.800 -0.063 0.000 2.166 43 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 43 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 43 G C -0.267 174.613 174.900 -0.033 0.000 0.986 43 G CA 0.796 45.874 45.100 -0.036 0.000 0.683 43 G HN 0.586 nan 8.290 nan 0.000 0.527 44 E N -0.388 119.789 120.200 -0.039 0.000 2.222 44 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 44 E C 0.195 176.781 176.600 -0.023 0.000 0.884 44 E CA -1.070 55.313 56.400 -0.029 0.000 0.764 44 E CB 1.720 31.404 29.700 -0.027 0.000 1.169 44 E HN 0.321 nan 8.360 nan 0.000 0.413 45 R N 3.050 123.539 120.500 -0.019 0.000 2.480 45 R HA 0.060 4.400 4.340 -0.000 0.000 0.303 45 R C -0.010 176.286 176.300 -0.007 0.000 0.985 45 R CA 0.046 56.136 56.100 -0.016 0.000 1.051 45 R CB -0.037 30.252 30.300 -0.019 0.000 0.935 45 R HN 0.453 nan 8.270 nan 0.000 0.410 46 I N 3.792 124.362 120.570 0.001 0.000 2.588 46 I HA -0.070 4.100 4.170 -0.000 0.000 0.283 46 I C 1.591 177.710 176.117 0.003 0.000 1.119 46 I CA 0.350 61.656 61.300 0.011 0.000 1.419 46 I CB 1.144 39.158 38.000 0.023 0.000 1.394 46 I HN 0.734 nan 8.210 nan 0.000 0.562 47 E N 4.357 124.559 120.200 0.004 0.000 2.340 47 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 47 E C 0.594 177.194 176.600 -0.001 0.000 0.996 47 E CA 0.449 56.850 56.400 0.002 0.000 0.869 47 E CB 0.426 30.127 29.700 0.002 0.000 0.835 47 E HN 0.341 nan 8.360 nan 0.000 0.493 48 K N 1.159 121.556 120.400 -0.005 0.000 2.598 48 K HA 0.200 4.520 4.320 -0.000 0.000 0.226 48 K C -1.420 175.162 176.600 -0.031 0.000 1.156 48 K CA -0.218 56.061 56.287 -0.014 0.000 1.122 48 K CB 0.312 32.806 32.500 -0.010 0.000 1.739 48 K HN -0.210 nan 8.250 nan 0.000 0.472 49 V N 2.336 122.231 119.914 -0.032 0.000 2.448 49 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 49 V C -0.024 176.006 176.094 -0.108 0.000 1.025 49 V CA -0.873 61.396 62.300 -0.052 0.000 0.859 49 V CB 1.564 33.400 31.823 0.022 0.000 0.988 49 V HN 0.478 nan 8.190 nan 0.000 0.431 50 E N 2.838 122.829 120.200 -0.350 0.000 2.243 50 E HA 0.699 5.048 4.350 -0.000 0.000 0.260 50 E C -1.175 175.080 176.600 -0.575 0.000 0.985 50 E CA -0.741 55.330 56.400 -0.548 0.000 0.858 50 E CB 2.286 31.470 29.700 -0.860 0.000 1.210 50 E HN 0.987 nan 8.360 nan 0.000 0.411 51 H N -2.678 116.105 119.070 -0.478 0.000 2.980 51 H HA 0.388 4.944 4.556 -0.000 0.000 0.367 51 H C -0.663 174.598 175.328 -0.112 0.000 1.206 51 H CA -1.024 54.757 56.048 -0.446 0.000 1.126 51 H CB 0.819 29.912 29.762 -1.115 0.000 1.838 51 H HN 0.427 nan 8.280 nan 0.000 0.552 52 S N 0.556 116.339 115.700 0.137 0.000 2.589 52 S HA 0.072 4.542 4.470 -0.000 0.000 0.265 52 S C -0.279 174.399 174.600 0.130 0.000 1.342 52 S CA -0.634 57.648 58.200 0.138 0.000 1.005 52 S CB 0.346 63.661 63.200 0.191 0.000 0.909 52 S HN 0.675 nan 8.310 nan 0.000 0.555 53 D N 1.062 121.505 120.400 0.073 0.000 2.351 53 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 53 D C 0.110 176.438 176.300 0.046 0.000 1.137 53 D CA -0.345 53.693 54.000 0.063 0.000 0.879 53 D CB 0.726 41.542 40.800 0.026 0.000 1.181 53 D HN 0.494 nan 8.370 nan 0.000 0.448 54 L N 2.445 123.701 121.223 0.055 0.000 2.667 54 L HA -0.055 4.285 4.340 -0.000 0.000 0.278 54 L C 0.218 177.079 176.870 -0.015 0.000 1.217 54 L CA 1.135 55.990 54.840 0.025 0.000 0.935 54 L CB 0.001 42.080 42.059 0.033 0.000 1.193 54 L HN 0.253 nan 8.230 nan 0.000 0.493 55 S N 3.720 119.296 115.700 -0.207 0.000 2.732 55 S HA 0.899 5.369 4.470 -0.000 0.000 0.293 55 S C -1.126 173.150 174.600 -0.539 0.000 1.159 55 S CA -0.492 57.452 58.200 -0.426 0.000 0.847 55 S CB 0.965 63.861 63.200 -0.507 0.000 1.169 55 S HN 0.498 nan 8.310 nan 0.000 0.501 56 F N -0.737 118.997 119.950 -0.361 0.000 2.662 56 F HA 0.804 5.331 4.527 -0.000 0.000 0.312 56 F C -0.226 175.600 175.800 0.043 0.000 1.113 56 F CA -0.968 56.882 58.000 -0.251 0.000 0.951 56 F CB 0.782 39.531 39.000 -0.418 0.000 1.344 56 F HN 0.375 nan 8.300 nan 0.000 0.462 57 S N 0.921 116.798 115.700 0.295 0.000 2.681 57 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 57 S C 1.125 175.698 174.600 -0.045 0.000 1.209 57 S CA -0.789 57.492 58.200 0.135 0.000 0.988 57 S CB 1.178 64.438 63.200 0.099 0.000 1.006 57 S HN 0.768 nan 8.310 nan 0.000 0.558 58 K N 1.240 121.555 120.400 -0.141 0.000 2.127 58 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 58 K C 0.781 177.098 176.600 -0.471 0.000 1.047 58 K CA 2.259 58.369 56.287 -0.294 0.000 0.927 58 K CB -0.704 31.689 32.500 -0.179 0.000 0.716 58 K HN 0.779 nan 8.250 nan 0.000 0.450 59 D N -2.767 117.474 120.400 -0.265 0.000 2.319 59 D HA -0.053 4.587 4.640 -0.000 0.000 0.230 59 D C -0.067 176.202 176.300 -0.050 0.000 1.094 59 D CA -0.023 53.873 54.000 -0.172 0.000 0.856 59 D CB -0.425 40.355 40.800 -0.034 0.000 0.915 59 D HN 0.409 nan 8.370 nan 0.000 0.517 60 W N -0.123 121.147 121.300 -0.050 0.000 2.062 60 W HA -0.304 4.356 4.660 -0.000 0.000 0.257 60 W C 0.272 176.599 176.519 -0.320 0.000 1.024 60 W CA 0.437 57.647 57.345 -0.225 0.000 0.471 60 W CB -2.522 26.773 29.460 -0.276 0.000 2.039 60 W HN 0.201 nan 8.180 nan 0.000 1.321 61 S N 0.508 116.206 115.700 -0.003 0.000 2.580 61 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 61 S C -0.218 174.206 174.600 -0.294 0.000 1.329 61 S CA -0.679 57.471 58.200 -0.083 0.000 1.036 61 S CB 0.881 64.101 63.200 0.033 0.000 0.919 61 S HN 0.066 nan 8.310 nan 0.000 0.515 62 F N 1.605 121.310 119.950 -0.408 0.000 2.371 62 F HA 0.528 5.055 4.527 -0.000 0.000 0.329 62 F C 0.225 175.683 175.800 -0.569 0.000 1.107 62 F CA -0.665 56.956 58.000 -0.631 0.000 1.137 62 F CB 0.744 39.106 39.000 -1.062 0.000 1.214 62 F HN 0.737 nan 8.300 nan 0.000 0.536 63 Y N 0.000 120.281 120.300 -0.032 0.000 2.524 63 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 63 Y C -1.926 174.090 175.900 0.193 0.000 1.005 63 Y CA -1.697 56.433 58.100 0.049 0.000 1.025 63 Y CB 1.237 39.690 38.460 -0.011 0.000 1.275 63 Y HN 0.454 nan 8.280 nan 0.000 0.460 64 L N 3.785 125.241 121.223 0.388 0.000 2.434 64 L HA 0.503 4.842 4.340 -0.000 0.000 0.260 64 L C -1.584 175.550 176.870 0.440 0.000 0.983 64 L CA -1.090 53.962 54.840 0.353 0.000 0.820 64 L CB 2.563 44.793 42.059 0.286 0.000 1.361 64 L HN 0.721 nan 8.230 nan 0.000 0.410 65 L N 2.281 123.762 121.223 0.431 0.000 2.280 65 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 65 L C -1.233 175.829 176.870 0.320 0.000 1.023 65 L CA 0.108 55.229 54.840 0.469 0.000 0.819 65 L CB 0.612 42.904 42.059 0.388 0.000 1.212 65 L HN 0.259 nan 8.230 nan 0.000 0.420 66 Y N 5.474 125.948 120.300 0.291 0.000 2.361 66 Y HA 0.602 5.152 4.550 -0.000 0.000 0.332 66 Y C -0.529 175.495 175.900 0.206 0.000 1.101 66 Y CA -0.097 58.120 58.100 0.195 0.000 1.137 66 Y CB 1.344 39.848 38.460 0.073 0.000 1.207 66 Y HN 0.588 nan 8.280 nan 0.000 0.463 67 Y N -1.011 119.381 120.300 0.154 0.000 2.592 67 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 67 Y C -1.075 174.909 175.900 0.141 0.000 1.136 67 Y CA -1.219 56.941 58.100 0.099 0.000 1.042 67 Y CB 1.725 40.237 38.460 0.087 0.000 1.325 67 Y HN 0.542 nan 8.280 nan 0.000 0.457 68 T N 0.994 115.705 114.554 0.261 0.000 2.889 68 T HA 0.296 4.646 4.350 -0.000 0.000 0.315 68 T C -1.745 172.896 174.700 -0.099 0.000 1.291 68 T CA -0.647 61.498 62.100 0.075 0.000 1.028 68 T CB 1.841 70.675 68.868 -0.057 0.000 1.235 68 T HN 0.845 nan 8.240 nan 0.000 0.491 69 E N 1.754 121.737 120.200 -0.362 0.000 2.313 69 E HA 0.568 4.918 4.350 -0.000 0.000 0.276 69 E C -0.955 175.538 176.600 -0.178 0.000 1.031 69 E CA -0.389 55.606 56.400 -0.675 0.000 0.857 69 E CB 0.519 29.843 29.700 -0.627 0.000 1.040 69 E HN 0.417 nan 8.360 nan 0.000 0.408 70 F N -0.224 119.473 119.950 -0.422 0.000 2.693 70 F HA 0.432 4.959 4.527 -0.000 0.000 0.309 70 F C -1.436 174.225 175.800 -0.232 0.000 1.129 70 F CA -1.189 56.628 58.000 -0.305 0.000 0.948 70 F CB 1.171 39.910 39.000 -0.435 0.000 1.315 70 F HN 0.101 nan 8.300 nan 0.000 0.447 71 T N 4.151 118.469 114.554 -0.394 0.000 2.821 71 T HA 0.499 4.849 4.350 -0.000 0.000 0.307 71 T C -2.785 171.635 174.700 -0.466 0.000 1.034 71 T CA -1.157 60.683 62.100 -0.433 0.000 0.953 71 T CB 1.020 69.781 68.868 -0.179 0.000 0.968 71 T HN 0.364 nan 8.240 nan 0.000 0.462 72 P HA 0.217 nan 4.420 nan 0.000 0.266 72 P C 0.051 177.358 177.300 0.012 0.000 1.195 72 P CA -0.168 62.783 63.100 -0.249 0.000 0.768 72 P CB 0.432 32.060 31.700 -0.120 0.000 0.838 73 T N -2.298 112.356 114.554 0.167 0.000 2.907 73 T HA 0.298 4.647 4.350 -0.000 0.000 0.290 73 T C 1.002 175.798 174.700 0.159 0.000 1.066 73 T CA -0.710 61.468 62.100 0.130 0.000 1.012 73 T CB 1.596 70.531 68.868 0.112 0.000 1.184 73 T HN 0.394 nan 8.240 nan 0.000 0.522 74 E N 0.281 120.541 120.200 0.101 0.000 2.110 74 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 74 E C 1.401 178.056 176.600 0.092 0.000 0.988 74 E CA 1.109 57.559 56.400 0.084 0.000 0.804 74 E CB 0.038 29.768 29.700 0.050 0.000 0.745 74 E HN 0.601 nan 8.360 nan 0.000 0.458 75 K N 0.044 120.497 120.400 0.089 0.000 2.354 75 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 75 K C -0.286 176.357 176.600 0.072 0.000 1.038 75 K CA -0.110 56.218 56.287 0.067 0.000 1.052 75 K CB 0.577 33.102 32.500 0.041 0.000 0.861 75 K HN 0.021 nan 8.250 nan 0.000 0.535 76 D N 3.082 123.551 120.400 0.116 0.000 2.343 76 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 76 D C -0.366 175.967 176.300 0.054 0.000 1.187 76 D CA 0.424 54.453 54.000 0.048 0.000 0.875 76 D CB 0.824 41.691 40.800 0.111 0.000 1.136 76 D HN 0.054 nan 8.370 nan 0.000 0.469 77 E N 1.855 121.996 120.200 -0.099 0.000 2.200 77 E HA 0.254 4.604 4.350 -0.000 0.000 0.283 77 E C -0.692 175.771 176.600 -0.227 0.000 1.015 77 E CA -0.419 55.971 56.400 -0.018 0.000 0.819 77 E CB 0.917 30.617 29.700 -0.001 0.000 1.081 77 E HN 0.342 nan 8.360 nan 0.000 0.397 78 Y N 0.891 121.350 120.300 0.265 0.000 2.468 78 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 78 Y C 0.135 176.134 175.900 0.165 0.000 1.021 78 Y CA -0.775 57.421 58.100 0.160 0.000 1.079 78 Y CB 2.155 40.645 38.460 0.050 0.000 1.226 78 Y HN 0.556 nan 8.280 nan 0.000 0.460 79 A N 0.635 123.579 122.820 0.207 0.000 2.609 79 A HA 0.646 4.965 4.320 -0.000 0.000 0.291 79 A C -1.871 175.750 177.584 0.061 0.000 1.096 79 A CA -0.731 51.388 52.037 0.137 0.000 0.684 79 A CB 1.095 20.149 19.000 0.089 0.000 1.282 79 A HN 0.817 nan 8.150 nan 0.000 0.412 80 c N 0.970 119.597 118.600 0.046 0.000 2.322 80 c HA 0.788 5.358 4.570 -0.000 0.000 0.324 80 c C 0.178 174.253 174.090 -0.025 0.000 1.284 80 c CA -0.410 55.915 56.329 -0.008 0.000 1.606 80 c CB -0.048 42.463 42.510 0.002 0.000 2.251 80 c HN 0.814 nan 8.230 nan 0.000 0.502 81 R N 4.717 125.180 120.500 -0.062 0.000 2.343 81 R HA 0.732 5.072 4.340 -0.000 0.000 0.320 81 R C -1.590 174.639 176.300 -0.117 0.000 0.956 81 R CA -0.307 55.751 56.100 -0.070 0.000 0.836 81 R CB 1.230 31.495 30.300 -0.058 0.000 1.151 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.274 124.125 119.914 -0.106 0.000 2.540 82 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 82 V C -0.592 175.443 176.094 -0.099 0.000 1.035 82 V CA -0.961 61.252 62.300 -0.145 0.000 0.873 82 V CB 1.811 33.538 31.823 -0.160 0.000 0.992 82 V HN 0.739 nan 8.190 nan 0.000 0.428 83 N N 2.358 120.997 118.700 -0.102 0.000 2.319 83 N HA 0.577 5.317 4.740 -0.000 0.000 0.305 83 N C -1.150 174.360 175.510 -0.001 0.000 1.103 83 N CA -0.441 52.580 53.050 -0.048 0.000 0.815 83 N CB 1.471 39.927 38.487 -0.051 0.000 1.288 83 N HN 0.897 nan 8.380 nan 0.000 0.493 84 H N 1.835 120.846 119.070 -0.098 0.000 3.068 84 H HA 0.138 4.693 4.556 -0.000 0.000 0.342 84 H C -0.161 175.147 175.328 -0.034 0.000 1.284 84 H CA -0.531 55.465 56.048 -0.086 0.000 1.181 84 H CB 1.497 31.192 29.762 -0.112 0.000 1.898 84 H HN 0.329 nan 8.280 nan 0.000 0.540 85 V N 3.271 122.852 119.914 -0.555 0.000 2.688 85 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 85 V C 1.899 177.910 176.094 -0.138 0.000 1.084 85 V CA 2.899 65.012 62.300 -0.312 0.000 1.103 85 V CB -0.585 31.051 31.823 -0.311 0.000 0.688 85 V HN 0.859 nan 8.190 nan 0.000 0.480 86 T N -2.126 112.411 114.554 -0.029 0.000 3.169 86 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 86 T C 0.307 175.067 174.700 0.099 0.000 1.111 86 T CA 0.029 62.202 62.100 0.122 0.000 1.010 86 T CB -0.394 68.643 68.868 0.281 0.000 0.984 86 T HN 0.355 nan 8.240 nan 0.000 0.537 87 L N 1.892 123.154 121.223 0.065 0.000 2.349 87 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 87 L C 1.365 178.244 176.870 0.015 0.000 0.996 87 L CA -0.793 54.074 54.840 0.045 0.000 0.825 87 L CB 2.034 44.124 42.059 0.051 0.000 1.243 87 L HN 0.135 nan 8.230 nan 0.000 0.412 88 S N 1.467 117.175 115.700 0.013 0.000 2.423 88 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 88 S C 0.503 175.102 174.600 -0.002 0.000 1.014 88 S CA 0.374 58.575 58.200 0.003 0.000 0.965 88 S CB -0.113 63.090 63.200 0.006 0.000 0.785 88 S HN 0.736 nan 8.310 nan 0.000 0.495 89 Q N -0.011 119.789 119.800 0.000 0.000 2.416 89 Q HA 0.595 4.935 4.340 -0.000 0.000 0.281 89 Q C -3.477 172.519 176.000 -0.006 0.000 1.067 89 Q CA -2.679 53.120 55.803 -0.005 0.000 0.809 89 Q CB 0.772 29.507 28.738 -0.005 0.000 1.418 89 Q HN -0.041 nan 8.270 nan 0.000 0.411 90 P HA -0.031 nan 4.420 nan 0.000 0.265 90 P C -1.054 176.237 177.300 -0.015 0.000 1.187 90 P CA 0.192 63.278 63.100 -0.022 0.000 0.766 90 P CB 0.430 32.110 31.700 -0.032 0.000 0.820 91 K N 3.360 123.749 120.400 -0.018 0.000 2.253 91 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 91 K C -0.559 176.034 176.600 -0.012 0.000 1.053 91 K CA -0.503 55.778 56.287 -0.009 0.000 0.892 91 K CB 0.084 32.582 32.500 -0.004 0.000 1.102 91 K HN 0.377 nan 8.250 nan 0.000 0.469 92 I N 4.686 125.256 120.570 -0.001 0.000 2.315 92 I HA 0.163 4.332 4.170 -0.000 0.000 0.291 92 I C -0.538 175.595 176.117 0.027 0.000 1.006 92 I CA -0.879 60.426 61.300 0.008 0.000 1.265 92 I CB 1.607 39.612 38.000 0.008 0.000 1.387 92 I HN 0.203 nan 8.210 nan 0.000 0.475 93 V N 7.065 127.004 119.914 0.041 0.000 2.384 93 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 93 V C 0.163 176.319 176.094 0.103 0.000 1.020 93 V CA -0.975 61.367 62.300 0.069 0.000 0.850 93 V CB 1.406 33.277 31.823 0.079 0.000 0.987 93 V HN 0.631 nan 8.190 nan 0.000 0.436 94 K N 3.248 123.713 120.400 0.109 0.000 2.237 94 K HA 0.195 4.515 4.320 -0.000 0.000 0.270 94 K C -0.544 176.192 176.600 0.228 0.000 1.015 94 K CA -0.422 55.955 56.287 0.149 0.000 0.949 94 K CB 1.151 33.712 32.500 0.102 0.000 0.976 94 K HN 0.671 nan 8.250 nan 0.000 0.472 95 W N 3.519 124.878 121.300 0.098 0.000 2.266 95 W HA 0.084 4.743 4.660 -0.000 0.000 0.317 95 W C -0.617 175.975 176.519 0.121 0.000 1.310 95 W CA 0.026 57.441 57.345 0.118 0.000 1.207 95 W CB 0.554 30.098 29.460 0.140 0.000 1.199 95 W HN 0.426 nan 8.180 nan 0.000 0.544 96 D N 5.474 125.633 120.400 -0.403 0.000 2.542 96 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 96 D C 1.243 177.177 176.300 -0.610 0.000 1.222 96 D CA -0.530 53.193 54.000 -0.462 0.000 0.895 96 D CB 1.294 42.004 40.800 -0.151 0.000 1.207 96 D HN 0.671 nan 8.370 nan 0.000 0.558 97 R N 2.241 122.267 120.500 -0.790 0.000 2.193 97 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 97 R C 0.335 176.576 176.300 -0.099 0.000 1.110 97 R CA 0.816 56.662 56.100 -0.424 0.000 0.988 97 R CB 0.063 30.147 30.300 -0.360 0.000 0.871 97 R HN 0.090 nan 8.270 nan 0.000 0.458 98 D N 0.594 120.930 120.400 -0.106 0.000 3.060 98 D HA 0.260 4.899 4.640 -0.000 0.000 0.245 98 D C -0.469 175.823 176.300 -0.012 0.000 1.274 98 D CA -0.054 53.926 54.000 -0.033 0.000 0.864 98 D CB 0.015 40.793 40.800 -0.037 0.000 1.073 98 D HN 0.265 nan 8.370 nan 0.000 0.473 99 M N 0.000 119.611 119.600 0.018 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411