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 2fik_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.133 176.000 0.222 0.000 1.003 2 Q CA 0.000 55.953 55.803 0.251 0.000 1.022 2 Q CB 0.000 28.845 28.738 0.178 0.000 1.108 3 K N 1.819 122.405 120.400 0.309 0.000 2.501 3 K HA 0.455 4.775 4.320 0.000 0.000 0.252 3 K C -1.125 175.617 176.600 0.237 0.000 0.934 3 K CA -0.923 55.502 56.287 0.231 0.000 0.797 3 K CB 2.416 35.037 32.500 0.202 0.000 1.270 3 K HN 0.478 nan 8.250 nan 0.000 0.431 4 T N 3.029 117.680 114.554 0.162 0.000 2.856 4 T HA 0.306 4.656 4.350 0.000 0.000 0.292 4 T C -2.379 172.365 174.700 0.073 0.000 0.980 4 T CA -1.923 60.249 62.100 0.121 0.000 1.091 4 T CB 0.500 69.429 68.868 0.101 0.000 0.936 4 T HN 0.250 nan 8.240 nan 0.000 0.503 5 P HA 0.177 nan 4.420 nan 0.000 0.271 5 P C -0.842 176.477 177.300 0.032 0.000 1.216 5 P CA -0.360 62.747 63.100 0.011 0.000 0.776 5 P CB 0.569 32.146 31.700 -0.205 0.000 0.881 6 Q N 2.158 121.994 119.800 0.059 0.000 2.245 6 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 6 Q C -0.046 175.974 176.000 0.033 0.000 0.942 6 Q CA -0.493 55.336 55.803 0.043 0.000 0.896 6 Q CB 1.660 30.425 28.738 0.044 0.000 1.272 6 Q HN 0.465 nan 8.270 nan 0.000 0.442 7 I N 1.636 122.235 120.570 0.049 0.000 2.466 7 I HA 0.323 4.493 4.170 0.000 0.000 0.289 7 I C -0.423 175.769 176.117 0.124 0.000 1.026 7 I CA -0.595 60.745 61.300 0.068 0.000 1.078 7 I CB 1.900 39.925 38.000 0.041 0.000 1.249 7 I HN 0.308 nan 8.210 nan 0.000 0.429 8 Q N 5.026 124.948 119.800 0.203 0.000 2.337 8 Q HA 0.684 5.024 4.340 0.000 0.000 0.270 8 Q C -1.426 174.810 176.000 0.394 0.000 1.043 8 Q CA -0.830 55.145 55.803 0.287 0.000 0.794 8 Q CB 3.601 32.519 28.738 0.300 0.000 1.281 8 Q HN 0.397 nan 8.270 nan 0.000 0.446 9 V N 3.334 123.471 119.914 0.372 0.000 2.487 9 V HA 0.636 4.756 4.120 0.000 0.000 0.298 9 V C -1.251 175.108 176.094 0.442 0.000 1.028 9 V CA -0.776 61.687 62.300 0.272 0.000 0.860 9 V CB 0.557 32.500 31.823 0.200 0.000 0.991 9 V HN 0.738 nan 8.190 nan 0.000 0.427 10 Y N 1.529 121.886 120.300 0.096 0.000 2.592 10 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 10 Y C -0.256 175.625 175.900 -0.031 0.000 1.136 10 Y CA -1.333 56.849 58.100 0.137 0.000 1.042 10 Y CB 1.029 39.547 38.460 0.096 0.000 1.325 10 Y HN 0.564 nan 8.280 nan 0.000 0.457 11 S N 1.815 117.618 115.700 0.172 0.000 2.617 11 S HA 0.474 4.944 4.470 0.000 0.000 0.283 11 S C 0.688 175.318 174.600 0.048 0.000 1.189 11 S CA -0.930 57.277 58.200 0.012 0.000 1.036 11 S CB 2.115 65.445 63.200 0.216 0.000 1.014 11 S HN 0.860 nan 8.310 nan 0.000 0.522 12 R N 0.495 120.940 120.500 -0.091 0.000 2.092 12 R HA 0.010 4.350 4.340 0.000 0.000 0.231 12 R C 0.109 176.221 176.300 -0.314 0.000 1.119 12 R CA 1.212 57.158 56.100 -0.255 0.000 0.970 12 R CB -0.282 29.734 30.300 -0.474 0.000 0.864 12 R HN 0.742 nan 8.270 nan 0.000 0.440 13 H N -0.990 118.130 119.070 0.083 0.000 2.771 13 H HA 0.358 4.914 4.556 -0.000 0.000 0.367 13 H C -2.285 173.104 175.328 0.100 0.000 1.172 13 H CA -2.753 53.336 56.048 0.070 0.000 1.186 13 H CB 1.081 30.865 29.762 0.037 0.000 1.790 13 H HN -0.116 nan 8.280 nan 0.000 0.556 14 P HA 0.021 nan 4.420 nan 0.000 0.263 14 P C -2.344 175.058 177.300 0.171 0.000 1.195 14 P CA -0.763 62.439 63.100 0.170 0.000 0.762 14 P CB -0.286 31.483 31.700 0.116 0.000 0.799 15 P HA 0.113 nan 4.420 nan 0.000 0.271 15 P C -0.613 176.758 177.300 0.119 0.000 1.216 15 P CA 0.252 63.477 63.100 0.208 0.000 0.771 15 P CB 0.844 32.808 31.700 0.439 0.000 0.864 16 E N 2.947 123.177 120.200 0.050 0.000 2.260 16 E HA 0.195 4.545 4.350 0.000 0.000 0.266 16 E C -0.723 175.879 176.600 0.003 0.000 0.887 16 E CA -0.816 55.601 56.400 0.028 0.000 0.777 16 E CB 0.822 30.527 29.700 0.008 0.000 1.205 16 E HN 0.239 nan 8.360 nan 0.000 0.414 17 N N 2.395 121.110 118.700 0.026 0.000 2.412 17 N HA 0.119 4.859 4.740 0.000 0.000 0.254 17 N C 0.938 176.443 175.510 -0.007 0.000 1.232 17 N CA 1.688 54.751 53.050 0.021 0.000 0.880 17 N CB 1.129 39.642 38.487 0.043 0.000 1.076 17 N HN 0.921 nan 8.380 nan 0.000 0.458 18 G N 1.016 109.802 108.800 -0.024 0.000 2.205 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 18 G C 0.239 175.106 174.900 -0.055 0.000 0.980 18 G CA 0.476 45.558 45.100 -0.030 0.000 0.632 18 G HN 0.628 nan 8.290 nan 0.000 0.533 19 K N 1.401 121.752 120.400 -0.082 0.000 2.265 19 K HA 0.546 4.866 4.320 0.000 0.000 0.267 19 K C -2.484 174.028 176.600 -0.146 0.000 0.994 19 K CA -2.319 53.914 56.287 -0.091 0.000 0.860 19 K CB 1.593 34.050 32.500 -0.072 0.000 1.099 19 K HN -0.030 nan 8.250 nan 0.000 0.448 20 P HA 0.005 nan 4.420 nan 0.000 0.265 20 P C -0.936 176.303 177.300 -0.101 0.000 1.187 20 P CA 0.051 63.078 63.100 -0.121 0.000 0.766 20 P CB 0.550 32.218 31.700 -0.054 0.000 0.820 21 N N 1.680 120.319 118.700 -0.102 0.000 3.344 21 N HA 0.499 5.239 4.740 0.000 0.000 0.296 21 N C -1.677 173.965 175.510 0.220 0.000 1.571 21 N CA -0.530 52.553 53.050 0.055 0.000 0.844 21 N CB 1.201 39.599 38.487 -0.147 0.000 1.718 21 N HN 0.112 nan 8.380 nan 0.000 0.589 22 I N 1.528 122.258 120.570 0.265 0.000 2.498 22 I HA 0.363 4.533 4.170 0.000 0.000 0.290 22 I C -0.898 175.156 176.117 -0.106 0.000 1.032 22 I CA -0.828 60.548 61.300 0.127 0.000 1.073 22 I CB 2.273 40.285 38.000 0.019 0.000 1.251 22 I HN 0.311 nan 8.210 nan 0.000 0.426 23 L N 7.008 127.910 121.223 -0.536 0.000 2.295 23 L HA 0.539 4.879 4.340 0.000 0.000 0.285 23 L C -0.686 175.836 176.870 -0.581 0.000 1.035 23 L CA -0.056 54.192 54.840 -0.987 0.000 0.806 23 L CB 0.933 41.947 42.059 -1.742 0.000 1.214 23 L HN 0.471 nan 8.230 nan 0.000 0.426 24 N N 3.239 121.549 118.700 -0.649 0.000 2.405 24 N HA 0.418 5.158 4.740 0.000 0.000 0.299 24 N C -1.341 173.848 175.510 -0.535 0.000 1.075 24 N CA -0.314 52.360 53.050 -0.628 0.000 0.884 24 N CB 1.860 39.663 38.487 -1.139 0.000 1.194 24 N HN 0.627 nan 8.380 nan 0.000 0.491 25 c N 3.702 122.159 118.600 -0.239 0.000 2.344 25 c HA 0.437 5.007 4.570 0.000 0.000 0.326 25 c C -1.148 173.023 174.090 0.136 0.000 1.201 25 c CA -0.752 55.545 56.329 -0.054 0.000 1.410 25 c CB -1.263 41.216 42.510 -0.052 0.000 2.070 25 c HN 0.660 nan 8.230 nan 0.000 0.445 26 Y N 5.829 126.200 120.300 0.118 0.000 2.342 26 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 26 Y C -0.584 175.429 175.900 0.187 0.000 0.965 26 Y CA -0.617 57.605 58.100 0.204 0.000 1.159 26 Y CB 1.248 39.910 38.460 0.338 0.000 1.157 26 Y HN 0.543 nan 8.280 nan 0.000 0.486 27 V N 6.458 126.346 119.914 -0.044 0.000 2.417 27 V HA 0.642 4.762 4.120 0.000 0.000 0.291 27 V C -0.190 175.912 176.094 0.014 0.000 1.024 27 V CA -0.373 61.911 62.300 -0.027 0.000 0.861 27 V CB 1.533 33.353 31.823 -0.005 0.000 0.985 27 V HN 0.885 nan 8.190 nan 0.000 0.436 28 T N 0.926 115.507 114.554 0.044 0.000 2.841 28 T HA 0.563 4.913 4.350 0.000 0.000 0.296 28 T C -0.388 174.409 174.700 0.163 0.000 1.166 28 T CA -0.598 61.520 62.100 0.029 0.000 1.007 28 T CB 2.024 70.760 68.868 -0.221 0.000 1.253 28 T HN 0.419 nan 8.240 nan 0.000 0.511 29 Q N -0.594 119.236 119.800 0.049 0.000 2.503 29 Q HA -0.133 4.207 4.340 0.000 0.000 0.267 29 Q C -0.568 175.505 176.000 0.122 0.000 1.030 29 Q CA 0.820 56.659 55.803 0.060 0.000 1.041 29 Q CB -2.423 26.354 28.738 0.065 0.000 1.406 29 Q HN 0.833 nan 8.270 nan 0.000 0.524 30 F N -1.329 118.665 119.950 0.074 0.000 2.507 30 F HA 0.831 5.359 4.527 0.001 0.000 0.327 30 F C -0.053 175.897 175.800 0.250 0.000 1.068 30 F CA -1.296 56.700 58.000 -0.007 0.000 0.965 30 F CB 1.482 40.254 39.000 -0.380 0.000 1.192 30 F HN 0.062 nan 8.300 nan 0.000 0.476 31 H N 1.236 120.528 119.070 0.371 0.000 3.086 31 H HA 0.425 4.982 4.556 0.000 0.000 0.353 31 H C -3.130 172.486 175.328 0.480 0.000 1.134 31 H CA -1.713 54.574 56.048 0.399 0.000 1.248 31 H CB 2.781 32.710 29.762 0.278 0.000 1.878 31 H HN 0.513 nan 8.280 nan 0.000 0.527 32 P HA 0.113 nan 4.420 nan 0.000 0.274 32 P C -2.261 174.922 177.300 -0.196 0.000 1.256 32 P CA -1.372 61.435 63.100 -0.487 0.000 0.795 32 P CB 0.758 32.360 31.700 -0.163 0.000 1.038 33 P HA -0.094 nan 4.420 nan 0.000 0.230 33 P C -0.044 177.024 177.300 -0.388 0.000 1.158 33 P CA 1.124 63.705 63.100 -0.866 0.000 0.769 33 P CB -0.464 30.235 31.700 -1.667 0.000 0.807 34 H N 0.384 119.407 119.070 -0.077 0.000 2.899 34 H HA 0.436 4.992 4.556 0.000 0.000 0.303 34 H C 0.362 175.690 175.328 0.001 0.000 1.042 34 H CA 0.173 56.186 56.048 -0.058 0.000 1.479 34 H CB 0.079 29.777 29.762 -0.106 0.000 1.493 34 H HN 0.082 nan 8.280 nan 0.000 0.534 35 I N 1.829 122.417 120.570 0.030 0.000 2.918 35 I HA 0.248 4.418 4.170 0.000 0.000 0.301 35 I C -1.396 174.681 176.117 -0.066 0.000 1.312 35 I CA -0.901 60.365 61.300 -0.057 0.000 1.007 35 I CB 2.308 40.089 38.000 -0.365 0.000 1.281 35 I HN 0.617 nan 8.210 nan 0.000 0.440 36 E N 6.717 126.872 120.200 -0.075 0.000 2.199 36 E HA 0.641 4.991 4.350 0.000 0.000 0.265 36 E C -1.876 174.675 176.600 -0.082 0.000 0.882 36 E CA -0.321 56.042 56.400 -0.062 0.000 0.759 36 E CB 1.450 31.125 29.700 -0.043 0.000 1.148 36 E HN 0.478 nan 8.360 nan 0.000 0.412 37 I N 4.108 124.634 120.570 -0.073 0.000 2.447 37 I HA 0.312 4.482 4.170 0.000 0.000 0.287 37 I C -0.514 175.568 176.117 -0.059 0.000 1.023 37 I CA -0.641 60.614 61.300 -0.075 0.000 1.083 37 I CB 1.876 39.832 38.000 -0.074 0.000 1.245 37 I HN 0.511 nan 8.210 nan 0.000 0.434 38 Q N 6.384 126.148 119.800 -0.059 0.000 2.365 38 Q HA 0.687 5.027 4.340 0.000 0.000 0.269 38 Q C -1.135 174.828 176.000 -0.062 0.000 1.061 38 Q CA -0.767 55.003 55.803 -0.055 0.000 0.816 38 Q CB 3.260 31.968 28.738 -0.049 0.000 1.325 38 Q HN 0.537 nan 8.270 nan 0.000 0.446 39 M N 2.836 122.401 119.600 -0.058 0.000 2.364 39 M HA 0.523 5.003 4.480 0.000 0.000 0.334 39 M C -1.135 175.144 176.300 -0.034 0.000 1.107 39 M CA -0.547 54.717 55.300 -0.059 0.000 0.988 39 M CB 1.345 33.899 32.600 -0.077 0.000 1.673 39 M HN 0.360 nan 8.290 nan 0.000 0.441 40 L N 2.480 123.686 121.223 -0.029 0.000 2.362 40 L HA 0.611 4.951 4.340 0.000 0.000 0.271 40 L C -0.434 176.426 176.870 -0.016 0.000 1.002 40 L CA -0.767 54.055 54.840 -0.030 0.000 0.818 40 L CB 2.045 44.064 42.059 -0.067 0.000 1.298 40 L HN 0.615 nan 8.230 nan 0.000 0.420 41 K N 3.055 123.419 120.400 -0.059 0.000 2.339 41 K HA 0.285 4.605 4.320 0.000 0.000 0.264 41 K C -0.435 176.062 176.600 -0.171 0.000 0.986 41 K CA -0.471 55.672 56.287 -0.240 0.000 0.866 41 K CB 0.703 33.104 32.500 -0.164 0.000 1.103 41 K HN 0.670 nan 8.250 nan 0.000 0.441 42 N N 3.162 121.756 118.700 -0.178 0.000 2.727 42 N HA -0.220 4.520 4.740 0.000 0.000 0.249 42 N C 0.556 176.058 175.510 -0.012 0.000 1.048 42 N CA 1.440 54.453 53.050 -0.062 0.000 0.714 42 N CB -1.298 37.149 38.487 -0.066 0.000 0.959 42 N HN 1.109 nan 8.380 nan 0.000 0.544 43 G N -1.457 107.345 108.800 0.003 0.000 2.205 43 G HA2 -0.360 3.600 3.960 0.000 0.000 0.261 43 G HA3 -0.360 3.600 3.960 0.000 0.000 0.261 43 G C -0.007 174.888 174.900 -0.009 0.000 0.980 43 G CA 0.955 46.062 45.100 0.012 0.000 0.632 43 G HN 0.525 nan 8.290 nan 0.000 0.533 44 K N 0.552 120.940 120.400 -0.020 0.000 2.164 44 K HA 0.432 4.752 4.320 0.000 0.000 0.258 44 K C 0.235 176.824 176.600 -0.019 0.000 0.951 44 K CA -0.847 55.431 56.287 -0.016 0.000 0.844 44 K CB 1.954 34.447 32.500 -0.013 0.000 1.099 44 K HN 0.180 nan 8.250 nan 0.000 0.435 45 K N 3.211 123.601 120.400 -0.017 0.000 2.484 45 K HA 0.026 4.346 4.320 0.000 0.000 0.280 45 K C -0.390 176.205 176.600 -0.009 0.000 1.013 45 K CA 0.038 56.314 56.287 -0.018 0.000 1.029 45 K CB 0.262 32.751 32.500 -0.019 0.000 0.902 45 K HN 0.484 nan 8.250 nan 0.000 0.481 46 I N 8.239 128.805 120.570 -0.007 0.000 2.396 46 I HA 0.073 4.243 4.170 0.000 0.000 0.289 46 I C -1.493 174.616 176.117 -0.012 0.000 1.056 46 I CA -2.032 59.270 61.300 0.004 0.000 1.365 46 I CB 1.344 39.355 38.000 0.018 0.000 1.407 46 I HN 0.648 nan 8.210 nan 0.000 0.509 47 P HA -0.112 nan 4.420 nan 0.000 0.218 47 P C 0.221 177.505 177.300 -0.027 0.000 1.152 47 P CA 0.901 63.991 63.100 -0.016 0.000 0.826 47 P CB 0.166 31.861 31.700 -0.009 0.000 0.790 48 K N 1.123 121.505 120.400 -0.030 0.000 2.231 48 K HA 0.328 4.648 4.320 0.000 0.000 0.255 48 K C -1.423 175.127 176.600 -0.083 0.000 1.108 48 K CA -0.602 55.657 56.287 -0.048 0.000 0.997 48 K CB -0.644 31.835 32.500 -0.035 0.000 1.549 48 K HN -0.221 nan 8.250 nan 0.000 0.419 49 V N 3.225 123.080 119.914 -0.099 0.000 2.487 49 V HA 0.367 4.487 4.120 0.000 0.000 0.298 49 V C -0.404 175.585 176.094 -0.175 0.000 1.028 49 V CA -0.952 61.259 62.300 -0.149 0.000 0.860 49 V CB 1.613 33.370 31.823 -0.110 0.000 0.991 49 V HN 0.618 nan 8.190 nan 0.000 0.427 50 E N 4.175 124.187 120.200 -0.315 0.000 2.216 50 E HA 0.599 4.949 4.350 0.000 0.000 0.279 50 E C -0.760 175.753 176.600 -0.145 0.000 0.997 50 E CA -0.435 55.806 56.400 -0.265 0.000 0.817 50 E CB 1.108 30.567 29.700 -0.401 0.000 1.096 50 E HN 0.482 nan 8.360 nan 0.000 0.393 51 M N 2.190 121.775 119.600 -0.025 0.000 2.383 51 M HA 0.293 4.773 4.480 0.000 0.000 0.325 51 M C -0.058 176.294 176.300 0.086 0.000 1.092 51 M CA -0.881 54.445 55.300 0.044 0.000 0.961 51 M CB 1.445 34.062 32.600 0.027 0.000 1.672 51 M HN 0.606 nan 8.290 nan 0.000 0.438 52 S N 1.168 116.945 115.700 0.129 0.000 2.580 52 S HA 0.178 4.648 4.470 0.000 0.000 0.266 52 S C -0.169 174.481 174.600 0.084 0.000 1.354 52 S CA -0.503 57.768 58.200 0.119 0.000 1.008 52 S CB 0.479 63.774 63.200 0.158 0.000 0.898 52 S HN 0.600 nan 8.310 nan 0.000 0.555 53 D N 1.084 121.521 120.400 0.062 0.000 2.414 53 D HA 0.148 4.788 4.640 0.000 0.000 0.242 53 D C 0.252 176.567 176.300 0.025 0.000 1.129 53 D CA 0.017 54.040 54.000 0.038 0.000 0.885 53 D CB 0.386 41.200 40.800 0.023 0.000 1.198 53 D HN 0.655 nan 8.370 nan 0.000 0.437 54 M N 2.089 121.707 119.600 0.030 0.000 2.260 54 M HA 0.020 4.500 4.480 0.000 0.000 0.348 54 M C -0.065 176.209 176.300 -0.044 0.000 1.342 54 M CA 0.745 56.062 55.300 0.028 0.000 1.040 54 M CB 0.286 32.923 32.600 0.062 0.000 1.810 54 M HN 0.198 nan 8.290 nan 0.000 0.453 55 S N 3.920 119.462 115.700 -0.264 0.000 2.732 55 S HA 0.929 5.399 4.470 0.000 0.000 0.293 55 S C -1.502 172.761 174.600 -0.562 0.000 1.159 55 S CA -0.842 57.073 58.200 -0.475 0.000 0.847 55 S CB 0.868 63.687 63.200 -0.634 0.000 1.169 55 S HN 0.714 nan 8.310 nan 0.000 0.501 56 F N -0.297 119.350 119.950 -0.504 0.000 2.626 56 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 56 F C -0.271 175.499 175.800 -0.050 0.000 1.088 56 F CA -0.861 56.887 58.000 -0.421 0.000 0.949 56 F CB 0.939 39.465 39.000 -0.790 0.000 1.322 56 F HN 0.396 nan 8.300 nan 0.000 0.461 57 S N 0.948 116.800 115.700 0.253 0.000 2.681 57 S HA 0.279 4.749 4.470 0.000 0.000 0.270 57 S C 0.899 175.444 174.600 -0.091 0.000 1.209 57 S CA -0.876 57.381 58.200 0.095 0.000 0.988 57 S CB 1.213 64.445 63.200 0.053 0.000 1.006 57 S HN 0.735 nan 8.310 nan 0.000 0.558 58 K N 1.138 121.431 120.400 -0.177 0.000 2.160 58 K HA -0.172 4.148 4.320 0.000 0.000 0.206 58 K C 1.043 177.392 176.600 -0.418 0.000 1.047 58 K CA 1.664 57.763 56.287 -0.313 0.000 0.930 58 K CB -0.295 32.086 32.500 -0.198 0.000 0.720 58 K HN 0.651 nan 8.250 nan 0.000 0.450 59 D N -1.218 119.053 120.400 -0.215 0.000 2.328 59 D HA -0.132 4.508 4.640 0.000 0.000 0.226 59 D C -0.149 176.174 176.300 0.039 0.000 1.066 59 D CA -0.035 53.914 54.000 -0.086 0.000 0.861 59 D CB -0.363 40.438 40.800 0.001 0.000 0.912 59 D HN 0.433 nan 8.370 nan 0.000 0.521 60 W N 0.075 121.346 121.300 -0.048 0.000 1.628 60 W HA -0.291 4.368 4.660 -0.000 0.000 0.245 60 W C 0.479 176.772 176.519 -0.376 0.000 0.995 60 W CA 0.607 57.805 57.345 -0.245 0.000 0.424 60 W CB -2.499 26.777 29.460 -0.307 0.000 2.004 60 W HN 0.206 nan 8.180 nan 0.000 1.271 61 S N 0.555 116.233 115.700 -0.037 0.000 2.592 61 S HA 0.613 5.083 4.470 0.000 0.000 0.271 61 S C -0.229 174.233 174.600 -0.230 0.000 1.326 61 S CA -0.645 57.504 58.200 -0.085 0.000 1.024 61 S CB 0.981 64.183 63.200 0.004 0.000 0.921 61 S HN 0.060 nan 8.310 nan 0.000 0.527 62 F N 1.596 121.328 119.950 -0.362 0.000 2.370 62 F HA 0.583 5.111 4.527 0.001 0.000 0.324 62 F C 0.194 175.624 175.800 -0.616 0.000 1.116 62 F CA -0.418 57.231 58.000 -0.584 0.000 1.123 62 F CB 0.979 39.387 39.000 -0.986 0.000 1.238 62 F HN 0.774 nan 8.300 nan 0.000 0.536 63 Y N 0.528 120.755 120.300 -0.122 0.000 2.597 63 Y HA 0.809 5.359 4.550 -0.000 0.000 0.340 63 Y C -1.727 174.297 175.900 0.207 0.000 1.097 63 Y CA -1.913 56.194 58.100 0.011 0.000 1.037 63 Y CB 1.396 39.821 38.460 -0.057 0.000 1.305 63 Y HN 0.586 nan 8.280 nan 0.000 0.463 64 I N 2.677 123.500 120.570 0.421 0.000 2.775 64 I HA 0.493 4.663 4.170 0.000 0.000 0.295 64 I C -2.231 174.123 176.117 0.394 0.000 1.287 64 I CA -1.038 60.470 61.300 0.348 0.000 1.029 64 I CB 2.113 40.277 38.000 0.273 0.000 1.282 64 I HN 0.812 nan 8.210 nan 0.000 0.426 65 L N 7.529 128.980 121.223 0.379 0.000 2.287 65 L HA 0.868 5.208 4.340 0.000 0.000 0.287 65 L C -0.469 176.527 176.870 0.209 0.000 1.022 65 L CA 0.020 55.068 54.840 0.346 0.000 0.814 65 L CB 1.236 43.473 42.059 0.296 0.000 1.217 65 L HN 0.644 nan 8.230 nan 0.000 0.420 66 A N 3.977 126.882 122.820 0.142 0.000 2.312 66 A HA 0.771 5.091 4.320 0.000 0.000 0.328 66 A C -1.075 176.550 177.584 0.068 0.000 1.158 66 A CA -0.195 51.882 52.037 0.067 0.000 0.821 66 A CB 0.387 19.387 19.000 -0.001 0.000 1.170 66 A HN 1.015 nan 8.150 nan 0.000 0.490 67 H N -1.563 117.452 119.070 -0.093 0.000 3.037 67 H HA 0.833 5.390 4.556 0.001 0.000 0.355 67 H C -0.869 174.382 175.328 -0.130 0.000 1.263 67 H CA -0.229 55.727 56.048 -0.154 0.000 1.129 67 H CB 1.726 31.397 29.762 -0.153 0.000 1.861 67 H HN 0.625 nan 8.280 nan 0.000 0.546 68 T N 0.683 115.142 114.554 -0.159 0.000 2.923 68 T HA 0.240 4.590 4.350 0.000 0.000 0.311 68 T C -1.133 173.537 174.700 -0.050 0.000 1.183 68 T CA -0.812 61.196 62.100 -0.154 0.000 1.020 68 T CB 1.476 70.256 68.868 -0.146 0.000 1.165 68 T HN 0.755 nan 8.240 nan 0.000 0.482 69 E N 2.302 122.510 120.200 0.013 0.000 2.392 69 E HA 0.465 4.815 4.350 0.000 0.000 0.264 69 E C -0.653 176.040 176.600 0.155 0.000 1.024 69 E CA -0.003 56.450 56.400 0.089 0.000 0.903 69 E CB 0.440 30.177 29.700 0.061 0.000 0.963 69 E HN 0.435 nan 8.360 nan 0.000 0.432 70 F N -0.887 118.964 119.950 -0.164 0.000 2.668 70 F HA 0.470 4.997 4.527 -0.000 0.000 0.309 70 F C -1.067 174.631 175.800 -0.170 0.000 1.117 70 F CA -1.395 56.476 58.000 -0.215 0.000 0.951 70 F CB 1.345 40.016 39.000 -0.549 0.000 1.323 70 F HN 0.181 nan 8.300 nan 0.000 0.451 71 T N 3.395 117.774 114.554 -0.293 0.000 2.833 71 T HA 0.614 4.964 4.350 0.000 0.000 0.297 71 T C -2.959 171.517 174.700 -0.373 0.000 1.015 71 T CA -1.916 59.919 62.100 -0.442 0.000 0.963 71 T CB 0.999 69.754 68.868 -0.187 0.000 0.955 71 T HN 0.603 nan 8.240 nan 0.000 0.449 72 P HA 0.319 nan 4.420 nan 0.000 0.267 72 P C -0.323 177.014 177.300 0.062 0.000 1.200 72 P CA 0.063 63.073 63.100 -0.150 0.000 0.772 72 P CB 0.741 32.388 31.700 -0.089 0.000 0.855 73 T N 0.638 115.320 114.554 0.214 0.000 2.868 73 T HA 0.156 4.506 4.350 0.000 0.000 0.306 73 T C 1.092 175.891 174.700 0.165 0.000 1.224 73 T CA -0.459 61.731 62.100 0.150 0.000 1.012 73 T CB 1.182 70.138 68.868 0.146 0.000 1.221 73 T HN 0.370 nan 8.240 nan 0.000 0.499 74 E N 0.938 121.201 120.200 0.105 0.000 2.209 74 E HA -0.128 4.222 4.350 0.000 0.000 0.196 74 E C 1.510 178.164 176.600 0.089 0.000 0.993 74 E CA 2.165 58.616 56.400 0.085 0.000 0.819 74 E CB -0.793 28.939 29.700 0.053 0.000 0.745 74 E HN 0.741 nan 8.360 nan 0.000 0.477 75 T N -2.864 111.747 114.554 0.096 0.000 2.975 75 T HA 0.112 4.462 4.350 0.000 0.000 0.257 75 T C 0.275 175.026 174.700 0.086 0.000 1.003 75 T CA -0.432 61.713 62.100 0.075 0.000 0.932 75 T CB 0.199 69.095 68.868 0.047 0.000 1.087 75 T HN -0.153 nan 8.240 nan 0.000 0.512 76 D N 3.700 124.178 120.400 0.129 0.000 2.304 76 D HA 0.347 4.988 4.640 0.000 0.000 0.250 76 D C 0.250 176.620 176.300 0.115 0.000 1.107 76 D CA 0.332 54.372 54.000 0.066 0.000 0.885 76 D CB 1.728 42.577 40.800 0.082 0.000 1.192 76 D HN 0.504 nan 8.370 nan 0.000 0.436 77 T N -0.430 114.113 114.554 -0.018 0.000 2.859 77 T HA 0.614 4.964 4.350 0.000 0.000 0.281 77 T C -0.658 174.023 174.700 -0.032 0.000 1.005 77 T CA -0.700 61.491 62.100 0.151 0.000 1.025 77 T CB 0.843 69.829 68.868 0.196 0.000 0.977 77 T HN 0.186 nan 8.240 nan 0.000 0.458 78 Y N 0.354 120.889 120.300 0.392 0.000 2.499 78 Y HA 0.734 5.284 4.550 0.001 0.000 0.347 78 Y C 0.206 176.185 175.900 0.131 0.000 0.987 78 Y CA -0.913 57.316 58.100 0.215 0.000 1.044 78 Y CB 2.469 41.012 38.460 0.137 0.000 1.245 78 Y HN 1.188 nan 8.280 nan 0.000 0.461 79 A N 0.822 123.673 122.820 0.051 0.000 2.587 79 A HA 0.714 5.034 4.320 0.000 0.000 0.293 79 A C -1.859 175.643 177.584 -0.136 0.000 1.087 79 A CA -0.733 51.180 52.037 -0.206 0.000 0.692 79 A CB 1.295 19.843 19.000 -0.754 0.000 1.291 79 A HN 0.829 nan 8.150 nan 0.000 0.407 80 c N 0.912 119.428 118.600 -0.139 0.000 2.369 80 c HA 0.857 5.427 4.570 0.000 0.000 0.322 80 c C -0.101 173.927 174.090 -0.103 0.000 1.258 80 c CA -0.424 55.847 56.329 -0.096 0.000 1.487 80 c CB 0.410 42.886 42.510 -0.056 0.000 2.165 80 c HN 0.929 nan 8.230 nan 0.000 0.483 81 R N 4.598 125.043 120.500 -0.091 0.000 2.480 81 R HA 0.810 5.150 4.340 0.000 0.000 0.306 81 R C -1.784 174.476 176.300 -0.067 0.000 0.958 81 R CA -0.347 55.705 56.100 -0.079 0.000 0.861 81 R CB 1.547 31.801 30.300 -0.077 0.000 1.171 81 R HN 0.618 nan 8.270 nan 0.000 0.445 82 V N 4.376 124.254 119.914 -0.061 0.000 2.604 82 V HA 0.445 4.565 4.120 0.000 0.000 0.305 82 V C -0.643 175.422 176.094 -0.049 0.000 1.043 82 V CA -0.874 61.381 62.300 -0.076 0.000 0.888 82 V CB 2.073 33.830 31.823 -0.111 0.000 0.995 82 V HN 0.743 nan 8.190 nan 0.000 0.429 83 K N 3.853 124.226 120.400 -0.045 0.000 2.292 83 K HA 0.621 4.941 4.320 0.000 0.000 0.257 83 K C -1.010 175.605 176.600 0.026 0.000 0.940 83 K CA -0.700 55.580 56.287 -0.012 0.000 0.811 83 K CB 1.719 34.206 32.500 -0.022 0.000 1.120 83 K HN 0.799 nan 8.250 nan 0.000 0.428 84 H N 0.681 119.705 119.070 -0.077 0.000 3.046 84 H HA 0.219 4.775 4.556 -0.000 0.000 0.363 84 H C 0.144 175.458 175.328 -0.022 0.000 1.203 84 H CA -0.147 55.857 56.048 -0.072 0.000 1.169 84 H CB 2.223 31.922 29.762 -0.107 0.000 1.851 84 H HN 0.682 nan 8.280 nan 0.000 0.546 85 A N 2.388 124.901 122.820 -0.513 0.000 1.986 85 A HA -0.210 4.110 4.320 0.000 0.000 0.220 85 A C 2.112 179.623 177.584 -0.121 0.000 1.171 85 A CA 2.279 54.141 52.037 -0.291 0.000 0.640 85 A CB -0.727 18.078 19.000 -0.324 0.000 0.811 85 A HN 0.690 nan 8.150 nan 0.000 0.451 86 S N -1.459 114.232 115.700 -0.014 0.000 2.515 86 S HA 0.207 4.677 4.470 0.000 0.000 0.231 86 S C 0.630 175.301 174.600 0.118 0.000 0.987 86 S CA 0.427 58.719 58.200 0.153 0.000 0.936 86 S CB -0.348 63.066 63.200 0.357 0.000 0.766 86 S HN 0.482 nan 8.310 nan 0.000 0.528 87 M N 0.561 120.217 119.600 0.093 0.000 2.326 87 M HA 0.580 5.061 4.480 0.000 0.000 0.306 87 M C 0.905 177.225 176.300 0.033 0.000 1.054 87 M CA -0.415 54.925 55.300 0.066 0.000 0.922 87 M CB 2.126 34.770 32.600 0.072 0.000 1.632 87 M HN 0.088 nan 8.290 nan 0.000 0.436 88 A N 1.785 124.620 122.820 0.026 0.000 1.972 88 A HA 0.008 4.328 4.320 0.000 0.000 0.219 88 A C 0.674 178.265 177.584 0.013 0.000 1.169 88 A CA 1.367 53.413 52.037 0.014 0.000 0.635 88 A CB 0.035 19.044 19.000 0.015 0.000 0.810 88 A HN 0.759 nan 8.150 nan 0.000 0.446 89 E N -0.226 119.985 120.200 0.019 0.000 2.212 89 E HA 0.431 4.781 4.350 0.000 0.000 0.268 89 E C -2.787 173.824 176.600 0.017 0.000 0.902 89 E CA -2.383 54.027 56.400 0.016 0.000 0.779 89 E CB 0.977 30.689 29.700 0.020 0.000 1.172 89 E HN 0.061 nan 8.360 nan 0.000 0.409 90 P HA 0.014 nan 4.420 nan 0.000 0.267 90 P C -0.464 176.840 177.300 0.007 0.000 1.200 90 P CA 0.219 63.321 63.100 0.003 0.000 0.772 90 P CB 0.615 32.311 31.700 -0.006 0.000 0.855 91 K N 1.499 121.899 120.400 0.001 0.000 2.244 91 K HA 0.468 4.788 4.320 0.000 0.000 0.260 91 K C -1.038 175.556 176.600 -0.009 0.000 0.951 91 K CA -0.366 55.926 56.287 0.007 0.000 0.826 91 K CB 0.849 33.355 32.500 0.011 0.000 1.108 91 K HN 0.355 nan 8.250 nan 0.000 0.433 92 T N 2.623 117.178 114.554 0.001 0.000 2.824 92 T HA 0.290 4.641 4.350 0.000 0.000 0.282 92 T C -1.193 173.502 174.700 -0.009 0.000 0.993 92 T CA -0.735 61.337 62.100 -0.047 0.000 0.967 92 T CB 1.461 70.283 68.868 -0.076 0.000 0.960 92 T HN 0.434 nan 8.240 nan 0.000 0.441 93 V N 3.883 123.771 119.914 -0.043 0.000 2.540 93 V HA 0.679 4.799 4.120 0.000 0.000 0.302 93 V C -1.675 174.417 176.094 -0.004 0.000 1.035 93 V CA -0.775 61.553 62.300 0.047 0.000 0.873 93 V CB 1.013 32.892 31.823 0.094 0.000 0.992 93 V HN 0.812 nan 8.190 nan 0.000 0.428 94 Y N 4.549 124.916 120.300 0.112 0.000 2.301 94 Y HA 0.422 4.972 4.550 -0.001 0.000 0.325 94 Y C 0.073 176.107 175.900 0.223 0.000 1.203 94 Y CA 0.166 58.360 58.100 0.157 0.000 1.255 94 Y CB 1.138 39.666 38.460 0.114 0.000 1.232 94 Y HN 0.901 nan 8.280 nan 0.000 0.501 95 W N 4.758 126.188 121.300 0.217 0.000 2.216 95 W HA 0.227 4.886 4.660 -0.001 0.000 0.326 95 W C -0.799 175.845 176.519 0.207 0.000 1.319 95 W CA -0.512 56.937 57.345 0.173 0.000 1.213 95 W CB 0.482 30.027 29.460 0.142 0.000 1.171 95 W HN 0.398 nan 8.180 nan 0.000 0.557 96 D N 5.679 125.880 120.400 -0.331 0.000 2.473 96 D HA 0.105 4.745 4.640 0.000 0.000 0.253 96 D C 1.319 177.203 176.300 -0.693 0.000 1.233 96 D CA -0.501 53.221 54.000 -0.465 0.000 0.908 96 D CB 0.962 41.670 40.800 -0.153 0.000 1.170 96 D HN 0.677 nan 8.370 nan 0.000 0.558 97 R N 2.957 122.806 120.500 -1.085 0.000 2.139 97 R HA -0.124 4.216 4.340 0.000 0.000 0.243 97 R C -0.072 176.105 176.300 -0.205 0.000 1.145 97 R CA 1.013 56.732 56.100 -0.635 0.000 0.976 97 R CB 0.038 30.014 30.300 -0.541 0.000 0.866 97 R HN 0.314 nan 8.270 nan 0.000 0.449 98 D N 0.000 120.286 120.400 -0.190 0.000 6.856 98 D HA 0.000 4.640 4.640 0.000 0.000 0.175 98 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 98 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683