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 1wbz_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.150 176.117 0.055 0.000 1.063 1 I CA 0.000 61.315 61.300 0.025 0.000 1.566 1 I CB 0.000 38.020 38.000 0.033 0.000 1.214 2 Q N 1.279 121.141 119.800 0.102 0.000 2.340 2 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 2 Q C -0.975 175.145 176.000 0.200 0.000 0.957 2 Q CA -0.647 55.271 55.803 0.191 0.000 0.882 2 Q CB 1.137 29.998 28.738 0.204 0.000 1.235 2 Q HN 0.433 nan 8.270 nan 0.000 0.439 3 K N 1.152 121.716 120.400 0.274 0.000 2.182 3 K HA 0.345 4.665 4.320 0.000 0.000 0.262 3 K C -0.697 176.026 176.600 0.206 0.000 0.957 3 K CA -0.534 55.879 56.287 0.209 0.000 0.842 3 K CB 1.642 34.256 32.500 0.189 0.000 1.099 3 K HN 0.404 nan 8.250 nan 0.000 0.438 4 T N 5.055 119.691 114.554 0.137 0.000 2.761 4 T HA 0.176 4.526 4.350 0.000 0.000 0.296 4 T C -2.261 172.473 174.700 0.056 0.000 0.934 4 T CA -1.376 60.782 62.100 0.097 0.000 1.091 4 T CB 0.534 69.452 68.868 0.085 0.000 0.896 4 T HN 0.351 nan 8.240 nan 0.000 0.515 5 P HA 0.069 nan 4.420 nan 0.000 0.266 5 P C -0.538 176.776 177.300 0.023 0.000 1.195 5 P CA -0.330 62.779 63.100 0.015 0.000 0.768 5 P CB 0.612 32.220 31.700 -0.154 0.000 0.838 6 Q N 2.146 121.969 119.800 0.037 0.000 2.235 6 Q HA 0.581 4.921 4.340 0.000 0.000 0.256 6 Q C 0.002 176.008 176.000 0.010 0.000 0.951 6 Q CA -0.540 55.275 55.803 0.020 0.000 0.890 6 Q CB 1.726 30.471 28.738 0.012 0.000 1.279 6 Q HN 0.458 nan 8.270 nan 0.000 0.444 7 I N 1.274 121.864 120.570 0.033 0.000 2.582 7 I HA 0.307 4.477 4.170 0.000 0.000 0.292 7 I C -0.399 175.793 176.117 0.126 0.000 1.066 7 I CA -0.580 60.756 61.300 0.060 0.000 1.053 7 I CB 2.123 40.145 38.000 0.037 0.000 1.241 7 I HN 0.256 nan 8.210 nan 0.000 0.421 8 Q N 4.863 124.797 119.800 0.224 0.000 2.337 8 Q HA 0.647 4.987 4.340 0.000 0.000 0.270 8 Q C -1.446 174.804 176.000 0.417 0.000 1.043 8 Q CA -0.846 55.154 55.803 0.328 0.000 0.794 8 Q CB 3.574 32.534 28.738 0.369 0.000 1.281 8 Q HN 0.394 nan 8.270 nan 0.000 0.446 9 V N 3.657 123.797 119.914 0.376 0.000 2.448 9 V HA 0.651 4.771 4.120 0.000 0.000 0.295 9 V C -1.085 175.299 176.094 0.484 0.000 1.025 9 V CA -0.694 61.766 62.300 0.267 0.000 0.859 9 V CB 0.658 32.591 31.823 0.183 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.553 121.929 120.300 0.126 0.000 2.638 10 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 10 Y C -0.419 175.472 175.900 -0.015 0.000 1.182 10 Y CA -1.169 57.067 58.100 0.226 0.000 1.102 10 Y CB 0.639 39.207 38.460 0.180 0.000 1.343 10 Y HN 0.584 nan 8.280 nan 0.000 0.463 11 S N 1.499 117.338 115.700 0.231 0.000 2.610 11 S HA 0.415 4.885 4.470 0.000 0.000 0.273 11 S C 0.845 175.504 174.600 0.099 0.000 1.274 11 S CA -0.303 57.928 58.200 0.051 0.000 1.023 11 S CB 2.096 65.475 63.200 0.298 0.000 0.962 11 S HN 1.018 nan 8.310 nan 0.000 0.523 12 R N 1.019 121.476 120.500 -0.072 0.000 2.073 12 R HA -0.058 4.282 4.340 0.000 0.000 0.234 12 R C 0.367 176.481 176.300 -0.310 0.000 1.134 12 R CA 1.471 57.430 56.100 -0.236 0.000 0.952 12 R CB -0.162 29.880 30.300 -0.431 0.000 0.850 12 R HN 0.818 nan 8.270 nan 0.000 0.433 13 H N -0.721 118.411 119.070 0.103 0.000 2.616 13 H HA 0.332 4.889 4.556 0.000 0.000 0.353 13 H C -2.313 173.095 175.328 0.134 0.000 1.170 13 H CA -2.953 53.151 56.048 0.093 0.000 1.212 13 H CB 0.834 30.628 29.762 0.053 0.000 1.653 13 H HN -0.006 nan 8.280 nan 0.000 0.537 14 P HA -0.045 nan 4.420 nan 0.000 0.259 14 P C -2.304 175.118 177.300 0.203 0.000 1.163 14 P CA -0.428 62.790 63.100 0.196 0.000 0.760 14 P CB -0.320 31.458 31.700 0.131 0.000 0.762 15 P HA 0.193 nan 4.420 nan 0.000 0.276 15 P C -0.631 176.751 177.300 0.137 0.000 1.230 15 P CA 0.154 63.405 63.100 0.252 0.000 0.776 15 P CB 1.016 33.013 31.700 0.496 0.000 0.888 16 E N 2.283 122.523 120.200 0.067 0.000 2.265 16 E HA 0.189 4.539 4.350 0.000 0.000 0.262 16 E C -0.660 175.942 176.600 0.004 0.000 0.889 16 E CA -0.762 55.658 56.400 0.034 0.000 0.789 16 E CB 0.801 30.509 29.700 0.013 0.000 1.221 16 E HN 0.314 nan 8.360 nan 0.000 0.414 17 N N 2.099 120.814 118.700 0.026 0.000 2.359 17 N HA 0.045 4.785 4.740 0.000 0.000 0.261 17 N C 0.916 176.421 175.510 -0.009 0.000 1.267 17 N CA 1.626 54.688 53.050 0.019 0.000 0.864 17 N CB 1.114 39.626 38.487 0.042 0.000 1.063 17 N HN 0.918 nan 8.380 nan 0.000 0.474 18 G N 1.302 110.084 108.800 -0.030 0.000 2.268 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.240 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.240 18 G C -0.163 174.702 174.900 -0.058 0.000 1.010 18 G CA -0.055 45.024 45.100 -0.035 0.000 0.618 18 G HN 0.484 nan 8.290 nan 0.000 0.516 19 K N 1.691 122.044 120.400 -0.078 0.000 2.211 19 K HA 0.502 4.822 4.320 0.000 0.000 0.275 19 K C -2.581 173.936 176.600 -0.138 0.000 1.024 19 K CA -2.156 54.080 56.287 -0.084 0.000 0.887 19 K CB 1.502 33.964 32.500 -0.063 0.000 1.084 19 K HN 0.082 nan 8.250 nan 0.000 0.463 20 P HA -0.016 nan 4.420 nan 0.000 0.264 20 P C -0.131 177.110 177.300 -0.099 0.000 1.179 20 P CA 0.462 63.491 63.100 -0.119 0.000 0.763 20 P CB 0.500 32.168 31.700 -0.053 0.000 0.806 21 N N 1.863 120.490 118.700 -0.122 0.000 3.243 21 N HA 0.489 5.229 4.740 0.000 0.000 0.280 21 N C -1.677 173.919 175.510 0.144 0.000 1.545 21 N CA -0.521 52.535 53.050 0.011 0.000 0.854 21 N CB 1.153 39.572 38.487 -0.113 0.000 1.612 21 N HN 0.101 nan 8.380 nan 0.000 0.577 22 I N 1.464 122.144 120.570 0.185 0.000 2.498 22 I HA 0.374 4.544 4.170 0.000 0.000 0.290 22 I C -0.799 175.279 176.117 -0.065 0.000 1.032 22 I CA -0.810 60.549 61.300 0.099 0.000 1.073 22 I CB 2.278 40.272 38.000 -0.011 0.000 1.251 22 I HN 0.329 nan 8.210 nan 0.000 0.426 23 L N 7.010 127.996 121.223 -0.395 0.000 2.282 23 L HA 0.505 4.845 4.340 0.000 0.000 0.288 23 L C -0.646 175.905 176.870 -0.532 0.000 1.033 23 L CA -0.023 54.310 54.840 -0.845 0.000 0.807 23 L CB 0.747 41.862 42.059 -1.572 0.000 1.209 23 L HN 0.476 nan 8.230 nan 0.000 0.423 24 N N 3.315 121.642 118.700 -0.622 0.000 2.399 24 N HA 0.372 5.112 4.740 0.000 0.000 0.295 24 N C -1.357 173.852 175.510 -0.501 0.000 1.048 24 N CA -0.296 52.398 53.050 -0.593 0.000 0.886 24 N CB 1.806 39.673 38.487 -1.034 0.000 1.185 24 N HN 0.584 nan 8.380 nan 0.000 0.487 25 c N 4.237 122.704 118.600 -0.220 0.000 2.321 25 c HA 0.401 4.971 4.570 0.000 0.000 0.323 25 c C -1.024 173.145 174.090 0.131 0.000 1.191 25 c CA -0.741 55.557 56.329 -0.052 0.000 1.455 25 c CB -1.369 41.104 42.510 -0.061 0.000 2.083 25 c HN 0.638 nan 8.230 nan 0.000 0.442 26 Y N 5.933 126.291 120.300 0.096 0.000 2.353 26 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 26 Y C -0.535 175.472 175.900 0.178 0.000 0.972 26 Y CA -0.599 57.614 58.100 0.189 0.000 1.157 26 Y CB 1.129 39.785 38.460 0.326 0.000 1.157 26 Y HN 0.517 nan 8.280 nan 0.000 0.495 27 V N 6.528 126.452 119.914 0.016 0.000 2.448 27 V HA 0.611 4.731 4.120 0.000 0.000 0.295 27 V C -0.081 176.059 176.094 0.077 0.000 1.025 27 V CA -0.433 61.872 62.300 0.009 0.000 0.859 27 V CB 1.377 33.198 31.823 -0.004 0.000 0.988 27 V HN 0.870 nan 8.190 nan 0.000 0.431 28 T N 0.833 115.400 114.554 0.022 0.000 2.864 28 T HA 0.549 4.900 4.350 0.000 0.000 0.289 28 T C -0.272 174.512 174.700 0.138 0.000 1.082 28 T CA -0.599 61.509 62.100 0.014 0.000 1.009 28 T CB 1.883 70.598 68.868 -0.256 0.000 1.234 28 T HN 0.412 nan 8.240 nan 0.000 0.526 29 Q N -0.789 119.036 119.800 0.041 0.000 2.494 29 Q HA -0.148 4.192 4.340 0.000 0.000 0.266 29 Q C -0.470 175.610 176.000 0.132 0.000 1.053 29 Q CA 0.848 56.686 55.803 0.058 0.000 1.029 29 Q CB -2.627 26.140 28.738 0.048 0.000 1.423 29 Q HN 0.822 nan 8.270 nan 0.000 0.516 30 F N -1.577 118.398 119.950 0.042 0.000 2.458 30 F HA 0.858 5.385 4.527 0.000 0.000 0.330 30 F C 0.079 176.038 175.800 0.265 0.000 1.082 30 F CA -1.031 56.949 58.000 -0.034 0.000 0.995 30 F CB 1.602 40.344 39.000 -0.430 0.000 1.170 30 F HN 0.033 nan 8.300 nan 0.000 0.478 31 H N 2.202 121.512 119.070 0.400 0.000 3.129 31 H HA 0.328 4.884 4.556 0.000 0.000 0.342 31 H C -3.136 172.495 175.328 0.504 0.000 1.092 31 H CA -1.577 54.743 56.048 0.453 0.000 1.310 31 H CB 3.106 33.044 29.762 0.292 0.000 1.932 31 H HN 0.506 nan 8.280 nan 0.000 0.507 32 P HA 0.151 nan 4.420 nan 0.000 0.275 32 P C -2.236 175.133 177.300 0.116 0.000 1.266 32 P CA -1.196 61.980 63.100 0.127 0.000 0.793 32 P CB 0.911 32.664 31.700 0.088 0.000 1.074 33 P HA -0.127 nan 4.420 nan 0.000 0.223 33 P C 0.765 178.047 177.300 -0.030 0.000 1.151 33 P CA 1.195 63.956 63.100 -0.564 0.000 0.787 33 P CB -0.378 30.505 31.700 -1.362 0.000 0.788 34 H N 0.942 119.969 119.070 -0.071 0.000 3.046 34 H HA 0.219 4.775 4.556 0.000 0.000 0.303 34 H C -0.482 174.861 175.328 0.026 0.000 1.002 34 H CA 0.482 56.504 56.048 -0.043 0.000 1.460 34 H CB -0.041 29.672 29.762 -0.081 0.000 1.493 34 H HN 0.043 nan 8.280 nan 0.000 0.559 35 I N 4.477 124.657 120.570 -0.649 0.000 2.841 35 I HA 0.202 4.372 4.170 0.000 0.000 0.298 35 I C -1.311 174.491 176.117 -0.524 0.000 1.304 35 I CA -0.645 60.343 61.300 -0.520 0.000 1.019 35 I CB 2.409 40.062 38.000 -0.579 0.000 1.282 35 I HN 0.634 nan 8.210 nan 0.000 0.432 36 E N 6.932 126.919 120.200 -0.355 0.000 2.199 36 E HA 0.587 4.937 4.350 0.000 0.000 0.265 36 E C -1.382 175.114 176.600 -0.174 0.000 0.882 36 E CA -0.510 55.755 56.400 -0.225 0.000 0.759 36 E CB 2.620 32.235 29.700 -0.141 0.000 1.148 36 E HN 0.363 nan 8.360 nan 0.000 0.412 37 I N 2.607 123.089 120.570 -0.147 0.000 2.466 37 I HA 0.236 4.406 4.170 0.000 0.000 0.289 37 I C -0.455 175.603 176.117 -0.098 0.000 1.026 37 I CA -0.591 60.634 61.300 -0.126 0.000 1.078 37 I CB 1.684 39.609 38.000 -0.126 0.000 1.249 37 I HN 0.319 nan 8.210 nan 0.000 0.429 38 Q N 6.484 126.230 119.800 -0.090 0.000 2.365 38 Q HA 0.669 5.010 4.340 0.000 0.000 0.269 38 Q C -1.165 174.783 176.000 -0.086 0.000 1.061 38 Q CA -0.876 54.879 55.803 -0.079 0.000 0.816 38 Q CB 3.377 32.075 28.738 -0.067 0.000 1.325 38 Q HN 0.550 nan 8.270 nan 0.000 0.446 39 M N 2.792 122.343 119.600 -0.081 0.000 2.404 39 M HA 0.549 5.029 4.480 0.000 0.000 0.338 39 M C -1.000 175.266 176.300 -0.056 0.000 1.150 39 M CA -0.631 54.621 55.300 -0.080 0.000 1.016 39 M CB 1.326 33.869 32.600 -0.094 0.000 1.672 39 M HN 0.366 nan 8.290 nan 0.000 0.448 40 L N 2.230 123.421 121.223 -0.054 0.000 2.386 40 L HA 0.600 4.940 4.340 0.000 0.000 0.271 40 L C -0.541 176.281 176.870 -0.079 0.000 0.993 40 L CA -0.691 54.115 54.840 -0.056 0.000 0.819 40 L CB 2.059 44.074 42.059 -0.072 0.000 1.294 40 L HN 0.610 nan 8.230 nan 0.000 0.414 41 K N 2.834 123.156 120.400 -0.129 0.000 2.307 41 K HA 0.322 4.642 4.320 0.000 0.000 0.263 41 K C -0.312 176.168 176.600 -0.200 0.000 0.973 41 K CA -0.487 55.601 56.287 -0.332 0.000 0.846 41 K CB 0.782 33.103 32.500 -0.298 0.000 1.100 41 K HN 0.658 nan 8.250 nan 0.000 0.438 42 N N 3.093 121.675 118.700 -0.197 0.000 2.710 42 N HA -0.224 4.516 4.740 0.000 0.000 0.249 42 N C 0.520 176.017 175.510 -0.021 0.000 1.059 42 N CA 1.576 54.583 53.050 -0.072 0.000 0.720 42 N CB -1.293 37.153 38.487 -0.069 0.000 0.983 42 N HN 1.097 nan 8.380 nan 0.000 0.544 43 G N -1.514 107.284 108.800 -0.002 0.000 2.176 43 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 43 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 43 G C -0.003 174.893 174.900 -0.007 0.000 0.979 43 G CA 0.716 45.827 45.100 0.018 0.000 0.641 43 G HN 0.530 nan 8.290 nan 0.000 0.530 44 K N 0.588 120.972 120.400 -0.027 0.000 2.244 44 K HA 0.402 4.722 4.320 0.000 0.000 0.260 44 K C 0.402 176.984 176.600 -0.030 0.000 0.951 44 K CA -0.836 55.436 56.287 -0.024 0.000 0.826 44 K CB 1.127 33.614 32.500 -0.021 0.000 1.108 44 K HN 0.153 nan 8.250 nan 0.000 0.433 45 K N 4.142 124.527 120.400 -0.025 0.000 2.504 45 K HA -0.030 4.290 4.320 0.000 0.000 0.278 45 K C -0.308 176.279 176.600 -0.022 0.000 1.025 45 K CA 0.289 56.559 56.287 -0.028 0.000 1.093 45 K CB 0.261 32.745 32.500 -0.026 0.000 0.873 45 K HN 0.488 nan 8.250 nan 0.000 0.483 46 I N 8.126 128.684 120.570 -0.021 0.000 2.395 46 I HA 0.074 4.244 4.170 0.000 0.000 0.289 46 I C -1.059 175.046 176.117 -0.019 0.000 1.023 46 I CA -1.904 59.392 61.300 -0.008 0.000 1.350 46 I CB 1.333 39.337 38.000 0.006 0.000 1.409 46 I HN 0.704 nan 8.210 nan 0.000 0.507 47 P HA -0.123 nan 4.420 nan 0.000 0.213 47 P C 0.057 177.339 177.300 -0.029 0.000 1.169 47 P CA 1.170 64.258 63.100 -0.018 0.000 0.885 47 P CB 0.019 31.714 31.700 -0.009 0.000 0.779 48 K N 1.827 122.211 120.400 -0.027 0.000 2.184 48 K HA 0.306 4.626 4.320 0.000 0.000 0.259 48 K C -1.038 175.519 176.600 -0.073 0.000 1.119 48 K CA -0.721 55.541 56.287 -0.042 0.000 0.991 48 K CB -0.308 32.176 32.500 -0.026 0.000 1.522 48 K HN -0.087 nan 8.250 nan 0.000 0.405 49 V N 3.291 123.146 119.914 -0.098 0.000 2.378 49 V HA 0.282 4.402 4.120 0.000 0.000 0.288 49 V C -0.004 175.966 176.094 -0.207 0.000 1.016 49 V CA -0.772 61.436 62.300 -0.154 0.000 0.840 49 V CB 1.161 32.909 31.823 -0.125 0.000 0.994 49 V HN 0.642 nan 8.190 nan 0.000 0.431 50 E N 4.746 124.724 120.200 -0.370 0.000 2.283 50 E HA 0.595 4.945 4.350 0.000 0.000 0.271 50 E C -0.770 175.583 176.600 -0.411 0.000 1.031 50 E CA -0.664 55.486 56.400 -0.416 0.000 0.868 50 E CB 1.373 30.769 29.700 -0.507 0.000 1.094 50 E HN 0.456 nan 8.360 nan 0.000 0.401 51 M N 1.573 121.074 119.600 -0.165 0.000 2.393 51 M HA 0.243 4.723 4.480 0.000 0.000 0.316 51 M C -0.080 176.264 176.300 0.075 0.000 1.087 51 M CA -0.840 54.444 55.300 -0.026 0.000 0.937 51 M CB 1.602 34.192 32.600 -0.016 0.000 1.668 51 M HN 0.556 nan 8.290 nan 0.000 0.438 52 S N 1.127 116.918 115.700 0.153 0.000 2.589 52 S HA 0.193 4.664 4.470 0.000 0.000 0.265 52 S C -0.189 174.463 174.600 0.087 0.000 1.342 52 S CA -0.440 57.844 58.200 0.141 0.000 1.005 52 S CB 0.449 63.744 63.200 0.159 0.000 0.909 52 S HN 0.588 nan 8.310 nan 0.000 0.555 53 D N 0.883 121.322 120.400 0.065 0.000 2.400 53 D HA 0.159 4.799 4.640 0.000 0.000 0.238 53 D C 0.122 176.440 176.300 0.030 0.000 1.157 53 D CA 0.247 54.272 54.000 0.042 0.000 0.889 53 D CB 0.267 41.086 40.800 0.032 0.000 1.199 53 D HN 0.636 nan 8.370 nan 0.000 0.436 54 M N 0.861 120.480 119.600 0.031 0.000 2.288 54 M HA 0.263 4.743 4.480 0.000 0.000 0.334 54 M C -0.563 175.722 176.300 -0.025 0.000 1.150 54 M CA 0.178 55.492 55.300 0.024 0.000 1.118 54 M CB 0.575 33.219 32.600 0.074 0.000 1.501 54 M HN 0.237 nan 8.290 nan 0.000 0.462 55 S N 2.492 118.071 115.700 -0.202 0.000 2.661 55 S HA 0.799 5.269 4.470 0.000 0.000 0.285 55 S C -1.342 173.066 174.600 -0.320 0.000 1.138 55 S CA -0.707 57.275 58.200 -0.363 0.000 0.855 55 S CB 1.761 64.517 63.200 -0.739 0.000 1.136 55 S HN 0.639 nan 8.310 nan 0.000 0.484 56 F N -0.794 118.966 119.950 -0.316 0.000 2.613 56 F HA 0.903 5.430 4.527 0.000 0.000 0.314 56 F C -0.371 175.411 175.800 -0.031 0.000 1.075 56 F CA -0.757 57.052 58.000 -0.318 0.000 0.945 56 F CB 0.896 39.446 39.000 -0.750 0.000 1.310 56 F HN 0.430 nan 8.300 nan 0.000 0.467 57 S N 0.772 116.591 115.700 0.199 0.000 2.745 57 S HA 0.282 4.752 4.470 0.000 0.000 0.292 57 S C 0.715 175.290 174.600 -0.041 0.000 1.133 57 S CA -0.697 57.538 58.200 0.059 0.000 0.998 57 S CB 1.595 64.818 63.200 0.038 0.000 1.087 57 S HN 0.780 nan 8.310 nan 0.000 0.551 58 K N 1.684 121.977 120.400 -0.179 0.000 2.280 58 K HA -0.115 4.205 4.320 0.000 0.000 0.202 58 K C 0.878 177.148 176.600 -0.551 0.000 1.047 58 K CA 1.650 57.725 56.287 -0.352 0.000 0.942 58 K CB -0.422 31.923 32.500 -0.257 0.000 0.739 58 K HN 0.638 nan 8.250 nan 0.000 0.457 59 D N -1.909 118.290 120.400 -0.336 0.000 2.328 59 D HA -0.103 4.537 4.640 0.000 0.000 0.226 59 D C 0.015 176.209 176.300 -0.176 0.000 1.066 59 D CA 0.102 53.925 54.000 -0.294 0.000 0.861 59 D CB -0.512 40.226 40.800 -0.103 0.000 0.912 59 D HN 0.479 nan 8.370 nan 0.000 0.521 60 W N -1.005 120.306 121.300 0.019 0.000 1.277 60 W HA -0.258 4.402 4.660 0.000 0.000 0.236 60 W C 0.429 176.817 176.519 -0.219 0.000 0.973 60 W CA 0.205 57.474 57.345 -0.127 0.000 0.390 60 W CB -2.144 27.206 29.460 -0.183 0.000 1.977 60 W HN -0.098 nan 8.180 nan 0.000 1.223 61 S N 0.884 116.618 115.700 0.057 0.000 2.572 61 S HA 0.392 4.862 4.470 0.000 0.000 0.279 61 S C -0.048 174.413 174.600 -0.231 0.000 1.341 61 S CA -0.351 57.833 58.200 -0.026 0.000 1.043 61 S CB 0.233 63.440 63.200 0.012 0.000 0.887 61 S HN 0.071 nan 8.310 nan 0.000 0.516 62 F N 2.532 122.282 119.950 -0.334 0.000 2.378 62 F HA 0.532 5.059 4.527 0.000 0.000 0.325 62 F C 0.229 175.644 175.800 -0.641 0.000 1.097 62 F CA -0.493 57.164 58.000 -0.571 0.000 1.079 62 F CB 0.785 39.239 39.000 -0.911 0.000 1.240 62 F HN 0.591 nan 8.300 nan 0.000 0.519 63 Y N 0.534 120.741 120.300 -0.154 0.000 2.571 63 Y HA 0.828 5.378 4.550 0.000 0.000 0.341 63 Y C -1.607 174.430 175.900 0.229 0.000 1.076 63 Y CA -1.758 56.358 58.100 0.027 0.000 1.029 63 Y CB 1.560 40.003 38.460 -0.027 0.000 1.308 63 Y HN 0.632 nan 8.280 nan 0.000 0.461 64 I N 2.644 123.482 120.570 0.447 0.000 2.842 64 I HA 0.474 4.644 4.170 0.000 0.000 0.297 64 I C -2.292 174.064 176.117 0.400 0.000 1.380 64 I CA -1.112 60.398 61.300 0.350 0.000 1.018 64 I CB 2.263 40.438 38.000 0.292 0.000 1.311 64 I HN 0.797 nan 8.210 nan 0.000 0.439 65 L N 6.741 128.174 121.223 0.351 0.000 2.298 65 L HA 0.809 5.149 4.340 0.000 0.000 0.284 65 L C -0.369 176.641 176.870 0.234 0.000 1.013 65 L CA -0.051 54.983 54.840 0.322 0.000 0.824 65 L CB 1.181 43.401 42.059 0.268 0.000 1.221 65 L HN 0.629 nan 8.230 nan 0.000 0.418 66 A N 4.052 126.957 122.820 0.143 0.000 2.310 66 A HA 0.737 5.058 4.320 0.000 0.000 0.299 66 A C -0.989 176.624 177.584 0.049 0.000 1.147 66 A CA -0.171 51.889 52.037 0.039 0.000 0.818 66 A CB 0.174 19.153 19.000 -0.036 0.000 1.096 66 A HN 0.972 nan 8.150 nan 0.000 0.495 67 H N -1.617 117.393 119.070 -0.100 0.000 3.016 67 H HA 0.850 5.406 4.556 0.000 0.000 0.362 67 H C -0.760 174.493 175.328 -0.126 0.000 1.233 67 H CA -0.411 55.547 56.048 -0.149 0.000 1.124 67 H CB 1.773 31.454 29.762 -0.136 0.000 1.850 67 H HN 0.583 nan 8.280 nan 0.000 0.549 68 T N 0.478 114.982 114.554 -0.083 0.000 2.932 68 T HA 0.215 4.565 4.350 0.000 0.000 0.318 68 T C -1.237 173.453 174.700 -0.015 0.000 1.265 68 T CA -0.816 61.235 62.100 -0.081 0.000 1.036 68 T CB 1.526 70.328 68.868 -0.111 0.000 1.209 68 T HN 0.746 nan 8.240 nan 0.000 0.484 69 E N 2.343 122.568 120.200 0.041 0.000 2.384 69 E HA 0.477 4.827 4.350 0.000 0.000 0.266 69 E C -0.706 175.993 176.600 0.166 0.000 1.012 69 E CA -0.027 56.430 56.400 0.094 0.000 0.901 69 E CB 0.456 30.194 29.700 0.063 0.000 0.967 69 E HN 0.422 nan 8.360 nan 0.000 0.435 70 F N -0.827 119.041 119.950 -0.137 0.000 2.654 70 F HA 0.442 4.969 4.527 0.000 0.000 0.308 70 F C -1.209 174.513 175.800 -0.131 0.000 1.108 70 F CA -1.147 56.754 58.000 -0.164 0.000 0.957 70 F CB 1.295 40.051 39.000 -0.407 0.000 1.309 70 F HN 0.059 nan 8.300 nan 0.000 0.446 71 T N 4.911 119.258 114.554 -0.344 0.000 2.842 71 T HA 0.453 4.804 4.350 0.000 0.000 0.308 71 T C -2.723 171.731 174.700 -0.409 0.000 1.041 71 T CA -1.152 60.696 62.100 -0.421 0.000 0.964 71 T CB 1.033 69.811 68.868 -0.148 0.000 0.972 71 T HN 0.430 nan 8.240 nan 0.000 0.460 72 P HA 0.281 nan 4.420 nan 0.000 0.269 72 P C -0.305 177.024 177.300 0.049 0.000 1.215 72 P CA -0.109 62.881 63.100 -0.183 0.000 0.780 72 P CB 0.664 32.316 31.700 -0.081 0.000 0.898 73 T N 0.787 115.467 114.554 0.209 0.000 2.896 73 T HA 0.162 4.512 4.350 0.000 0.000 0.297 73 T C 0.961 175.769 174.700 0.181 0.000 1.108 73 T CA -0.295 61.901 62.100 0.161 0.000 1.004 73 T CB 1.403 70.369 68.868 0.164 0.000 1.159 73 T HN 0.196 nan 8.240 nan 0.000 0.499 74 E N 0.478 120.749 120.200 0.118 0.000 2.118 74 E HA -0.100 4.250 4.350 0.000 0.000 0.195 74 E C 1.935 178.602 176.600 0.111 0.000 0.992 74 E CA 1.960 58.420 56.400 0.099 0.000 0.804 74 E CB 0.040 29.777 29.700 0.062 0.000 0.741 74 E HN 0.737 nan 8.360 nan 0.000 0.458 75 T N -2.654 111.970 114.554 0.116 0.000 2.985 75 T HA 0.101 4.451 4.350 0.000 0.000 0.254 75 T C 0.321 175.092 174.700 0.118 0.000 1.021 75 T CA -0.466 61.692 62.100 0.097 0.000 0.957 75 T CB 0.210 69.115 68.868 0.062 0.000 1.047 75 T HN -0.198 nan 8.240 nan 0.000 0.511 76 D N 3.581 124.083 120.400 0.170 0.000 2.389 76 D HA 0.286 4.926 4.640 0.000 0.000 0.247 76 D C 0.298 176.715 176.300 0.195 0.000 1.128 76 D CA 0.518 54.597 54.000 0.132 0.000 0.884 76 D CB 1.606 42.513 40.800 0.179 0.000 1.194 76 D HN 0.458 nan 8.370 nan 0.000 0.441 77 T N 0.502 115.078 114.554 0.037 0.000 2.859 77 T HA 0.559 4.909 4.350 0.000 0.000 0.281 77 T C -0.842 173.824 174.700 -0.056 0.000 1.005 77 T CA -0.577 61.627 62.100 0.173 0.000 1.025 77 T CB 0.621 69.603 68.868 0.191 0.000 0.977 77 T HN 0.169 nan 8.240 nan 0.000 0.458 78 Y N 1.153 121.645 120.300 0.319 0.000 2.562 78 Y HA 0.802 5.353 4.550 0.001 0.000 0.343 78 Y C 0.432 176.394 175.900 0.104 0.000 1.025 78 Y CA -0.737 57.450 58.100 0.145 0.000 1.082 78 Y CB 2.404 40.851 38.460 -0.021 0.000 1.264 78 Y HN 1.169 nan 8.280 nan 0.000 0.478 79 A N 0.290 123.132 122.820 0.037 0.000 2.599 79 A HA 0.705 5.025 4.320 0.000 0.000 0.290 79 A C -1.937 175.548 177.584 -0.166 0.000 1.101 79 A CA -0.735 51.173 52.037 -0.216 0.000 0.674 79 A CB 1.201 19.757 19.000 -0.740 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.419 80 c N 0.528 119.015 118.600 -0.188 0.000 2.441 80 c HA 0.865 5.435 4.570 0.000 0.000 0.318 80 c C -0.240 173.767 174.090 -0.139 0.000 1.222 80 c CA -0.419 55.831 56.329 -0.132 0.000 1.474 80 c CB 0.691 43.149 42.510 -0.086 0.000 2.125 80 c HN 0.943 nan 8.230 nan 0.000 0.479 81 R N 4.455 124.885 120.500 -0.116 0.000 2.534 81 R HA 0.820 5.160 4.340 0.000 0.000 0.301 81 R C -1.916 174.331 176.300 -0.089 0.000 0.961 81 R CA -0.356 55.684 56.100 -0.098 0.000 0.871 81 R CB 1.610 31.857 30.300 -0.088 0.000 1.170 81 R HN 0.602 nan 8.270 nan 0.000 0.446 82 V N 4.434 124.299 119.914 -0.082 0.000 2.531 82 V HA 0.392 4.512 4.120 0.000 0.000 0.301 82 V C -0.709 175.342 176.094 -0.071 0.000 1.034 82 V CA -0.822 61.417 62.300 -0.102 0.000 0.865 82 V CB 1.780 33.527 31.823 -0.126 0.000 0.995 82 V HN 0.718 nan 8.190 nan 0.000 0.424 83 K N 4.205 124.560 120.400 -0.075 0.000 2.323 83 K HA 0.602 4.922 4.320 0.000 0.000 0.259 83 K C -1.177 175.417 176.600 -0.011 0.000 0.947 83 K CA -0.556 55.711 56.287 -0.033 0.000 0.819 83 K CB 1.035 33.516 32.500 -0.033 0.000 1.109 83 K HN 0.936 nan 8.250 nan 0.000 0.429 84 H N 3.021 122.040 119.070 -0.084 0.000 3.038 84 H HA 0.103 4.659 4.556 0.000 0.000 0.362 84 H C -0.559 174.770 175.328 0.002 0.000 1.167 84 H CA -0.475 55.531 56.048 -0.071 0.000 1.197 84 H CB 1.996 31.689 29.762 -0.115 0.000 1.840 84 H HN 0.747 nan 8.280 nan 0.000 0.540 85 D N 1.929 122.097 120.400 -0.387 0.000 2.354 85 D HA -0.136 4.504 4.640 0.000 0.000 0.216 85 D C 1.783 178.059 176.300 -0.041 0.000 0.970 85 D CA 1.466 55.358 54.000 -0.181 0.000 0.905 85 D CB 0.109 40.795 40.800 -0.191 0.000 0.903 85 D HN 0.531 nan 8.370 nan 0.000 0.508 86 S N -1.059 114.708 115.700 0.111 0.000 2.522 86 S HA 0.021 4.491 4.470 0.000 0.000 0.227 86 S C 0.891 175.574 174.600 0.138 0.000 0.986 86 S CA 0.051 58.374 58.200 0.206 0.000 0.929 86 S CB 0.036 63.463 63.200 0.378 0.000 0.769 86 S HN 0.090 nan 8.310 nan 0.000 0.529 87 M N 0.562 120.231 119.600 0.115 0.000 2.393 87 M HA 0.594 5.074 4.480 0.000 0.000 0.316 87 M C 1.064 177.392 176.300 0.047 0.000 1.087 87 M CA -0.417 54.928 55.300 0.076 0.000 0.937 87 M CB 2.046 34.691 32.600 0.075 0.000 1.668 87 M HN 0.100 nan 8.290 nan 0.000 0.438 88 A N 2.460 125.302 122.820 0.037 0.000 1.940 88 A HA -0.063 4.257 4.320 0.000 0.000 0.219 88 A C 0.485 178.082 177.584 0.021 0.000 1.176 88 A CA 1.408 53.460 52.037 0.025 0.000 0.631 88 A CB -0.201 18.813 19.000 0.023 0.000 0.814 88 A HN 0.853 nan 8.150 nan 0.000 0.446 89 E N -1.037 119.177 120.200 0.024 0.000 2.359 89 E HA 0.486 4.836 4.350 0.000 0.000 0.266 89 E C -2.923 173.688 176.600 0.019 0.000 0.920 89 E CA -2.761 53.651 56.400 0.019 0.000 0.788 89 E CB 0.604 30.316 29.700 0.020 0.000 1.279 89 E HN -0.031 nan 8.360 nan 0.000 0.438 90 P HA 0.028 nan 4.420 nan 0.000 0.268 90 P C -1.044 176.258 177.300 0.004 0.000 1.205 90 P CA -0.039 63.062 63.100 0.001 0.000 0.771 90 P CB 0.460 32.154 31.700 -0.009 0.000 0.858 91 K N 1.689 122.086 120.400 -0.005 0.000 2.213 91 K HA 0.401 4.721 4.320 0.000 0.000 0.270 91 K C -0.763 175.823 176.600 -0.022 0.000 1.002 91 K CA -0.308 55.979 56.287 0.000 0.000 0.868 91 K CB 0.551 33.053 32.500 0.004 0.000 1.093 91 K HN 0.352 nan 8.250 nan 0.000 0.454 92 T N 2.935 117.480 114.554 -0.014 0.000 2.771 92 T HA 0.363 4.713 4.350 0.000 0.000 0.281 92 T C -0.957 173.703 174.700 -0.067 0.000 0.982 92 T CA -0.644 61.407 62.100 -0.081 0.000 0.978 92 T CB 1.286 70.106 68.868 -0.080 0.000 0.930 92 T HN 0.244 nan 8.240 nan 0.000 0.447 93 V N 4.187 124.018 119.914 -0.139 0.000 2.407 93 V HA 0.362 4.482 4.120 0.000 0.000 0.291 93 V C -0.986 175.035 176.094 -0.122 0.000 1.018 93 V CA -1.079 61.203 62.300 -0.029 0.000 0.842 93 V CB 0.774 32.620 31.823 0.037 0.000 0.996 93 V HN 0.802 nan 8.190 nan 0.000 0.426 94 Y N 2.391 122.755 120.300 0.108 0.000 2.309 94 Y HA 0.256 4.806 4.550 -0.000 0.000 0.327 94 Y C 0.197 176.230 175.900 0.222 0.000 1.172 94 Y CA -0.026 58.164 58.100 0.151 0.000 1.280 94 Y CB 0.720 39.245 38.460 0.108 0.000 1.234 94 Y HN 0.755 nan 8.280 nan 0.000 0.512 95 W N 5.253 126.664 121.300 0.184 0.000 2.308 95 W HA 0.114 4.774 4.660 -0.000 0.000 0.324 95 W C -0.549 176.077 176.519 0.178 0.000 1.387 95 W CA -0.615 56.818 57.345 0.147 0.000 1.250 95 W CB 0.264 29.793 29.460 0.115 0.000 1.257 95 W HN 0.403 nan 8.180 nan 0.000 0.554 96 D N 6.245 126.503 120.400 -0.238 0.000 2.414 96 D HA 0.120 4.760 4.640 0.000 0.000 0.232 96 D C 1.465 177.321 176.300 -0.740 0.000 1.070 96 D CA -0.443 53.322 54.000 -0.392 0.000 0.839 96 D CB 1.046 41.770 40.800 -0.126 0.000 1.079 96 D HN 0.672 nan 8.370 nan 0.000 0.521 97 R N 2.441 122.320 120.500 -1.034 0.000 2.241 97 R HA -0.087 4.253 4.340 0.000 0.000 0.224 97 R C -0.193 175.945 176.300 -0.270 0.000 1.101 97 R CA 0.830 56.426 56.100 -0.840 0.000 0.995 97 R CB 0.029 29.869 30.300 -0.767 0.000 0.870 97 R HN 0.161 nan 8.270 nan 0.000 0.463 98 D N 1.355 121.633 120.400 -0.203 0.000 2.336 98 D HA 0.090 4.730 4.640 0.000 0.000 0.229 98 D C 0.630 176.903 176.300 -0.045 0.000 1.061 98 D CA 0.274 54.223 54.000 -0.085 0.000 0.875 98 D CB 0.007 40.764 40.800 -0.071 0.000 0.904 98 D HN 0.226 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.567 119.600 -0.054 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.695 32.600 0.158 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411