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 2h88_1_Q DATA FIRST_RESID 3 DATA SEQUENCE SKAASLHWTS ERAVSALLLG LLPAAYLYPG PAVDYSLAAA LTLHGHWGLG DATA SEQUENCE QVITDYVHGD TPIKVANTGL YVLSAITFTG LCYFNYYDVG ICKAVAMLWS DATA SEQUENCE I 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 K N 1.490 121.895 120.400 0.008 0.000 2.646 4 K HA 0.477 4.798 4.320 0.000 0.000 0.206 4 K C 1.174 177.786 176.600 0.021 0.000 1.069 4 K CA 0.489 56.782 56.287 0.011 0.000 1.067 4 K CB 0.939 33.447 32.500 0.014 0.000 0.807 4 K HN 0.287 nan 8.250 nan 0.000 0.482 5 A N 1.206 124.037 122.820 0.017 0.000 1.940 5 A HA -0.176 4.144 4.320 0.000 0.000 0.219 5 A C 2.269 179.874 177.584 0.034 0.000 1.176 5 A CA 2.136 54.187 52.037 0.024 0.000 0.631 5 A CB -0.280 18.726 19.000 0.009 0.000 0.814 5 A HN 0.365 nan 8.150 nan 0.000 0.446 6 A N 0.189 123.020 122.820 0.019 0.000 1.873 6 A HA -0.045 4.275 4.320 0.000 0.000 0.215 6 A C 2.511 180.145 177.584 0.084 0.000 1.186 6 A CA 2.183 54.240 52.037 0.033 0.000 0.616 6 A CB -0.926 18.071 19.000 -0.005 0.000 0.823 6 A HN 0.949 nan 8.150 nan 0.000 0.442 7 S N 0.027 115.760 115.700 0.055 0.000 2.402 7 S HA -0.039 4.431 4.470 0.000 0.000 0.229 7 S C 1.871 176.559 174.600 0.146 0.000 1.021 7 S CA 1.255 59.507 58.200 0.086 0.000 0.974 7 S CB -0.687 62.526 63.200 0.022 0.000 0.800 7 S HN 0.412 nan 8.310 nan 0.000 0.484 8 L N 0.743 122.022 121.223 0.093 0.000 2.046 8 L HA -0.119 4.221 4.340 0.000 0.000 0.208 8 L C 2.897 179.788 176.870 0.036 0.000 1.077 8 L CA 1.980 56.862 54.840 0.070 0.000 0.747 8 L CB -0.700 41.393 42.059 0.056 0.000 0.896 8 L HN 0.415 nan 8.230 nan 0.000 0.432 9 H N -1.263 117.767 119.070 -0.067 0.000 2.353 9 H HA -0.279 4.277 4.556 0.000 0.000 0.300 9 H C 1.951 177.143 175.328 -0.226 0.000 1.090 9 H CA 2.097 58.009 56.048 -0.228 0.000 1.327 9 H CB -0.274 29.343 29.762 -0.240 0.000 1.383 9 H HN 0.386 nan 8.280 nan 0.000 0.508 10 W N 1.141 122.313 121.300 -0.213 0.000 2.335 10 W HA -0.199 4.461 4.660 0.000 0.000 0.311 10 W C 2.306 178.698 176.519 -0.212 0.000 1.213 10 W CA 2.515 59.730 57.345 -0.217 0.000 1.274 10 W CB -0.593 28.810 29.460 -0.096 0.000 1.148 10 W HN 0.115 nan 8.180 nan 0.000 0.498 11 T N -0.082 114.486 114.554 0.022 0.000 2.708 11 T HA -0.217 4.133 4.350 0.000 0.000 0.266 11 T C 1.902 176.466 174.700 -0.227 0.000 1.037 11 T CA 2.031 64.069 62.100 -0.103 0.000 1.146 11 T CB -0.760 68.151 68.868 0.071 0.000 0.865 11 T HN 0.102 nan 8.240 nan 0.000 0.435 12 S N 1.274 116.836 115.700 -0.229 0.000 2.370 12 S HA -0.138 4.332 4.470 0.000 0.000 0.226 12 S C 2.074 176.557 174.600 -0.194 0.000 1.033 12 S CA 1.136 59.229 58.200 -0.178 0.000 1.011 12 S CB -0.315 62.758 63.200 -0.212 0.000 0.852 12 S HN 0.594 nan 8.310 nan 0.000 0.457 13 E N 0.554 120.438 120.200 -0.527 0.000 2.077 13 E HA -0.135 4.215 4.350 0.000 0.000 0.193 13 E C 2.370 178.853 176.600 -0.195 0.000 0.989 13 E CA 0.930 57.124 56.400 -0.344 0.000 0.800 13 E CB -0.061 29.301 29.700 -0.563 0.000 0.746 13 E HN 0.209 nan 8.360 nan 0.000 0.452 14 R N 0.401 120.664 120.500 -0.395 0.000 2.090 14 R HA -0.011 4.329 4.340 0.000 0.000 0.228 14 R C 2.097 178.301 176.300 -0.160 0.000 1.110 14 R CA 1.165 57.062 56.100 -0.338 0.000 0.973 14 R CB -0.426 29.538 30.300 -0.560 0.000 0.869 14 R HN 0.144 nan 8.270 nan 0.000 0.440 15 A N 0.019 122.767 122.820 -0.121 0.000 1.902 15 A HA -0.118 4.202 4.320 0.000 0.000 0.217 15 A C 2.229 179.815 177.584 0.004 0.000 1.181 15 A CA 1.616 53.627 52.037 -0.043 0.000 0.623 15 A CB -0.662 18.329 19.000 -0.015 0.000 0.818 15 A HN 0.124 nan 8.150 nan 0.000 0.443 16 V N -0.157 119.799 119.914 0.071 0.000 2.427 16 V HA -0.195 3.925 4.120 0.000 0.000 0.248 16 V C 2.768 178.880 176.094 0.031 0.000 1.051 16 V CA 2.191 64.549 62.300 0.095 0.000 1.048 16 V CB -0.675 31.281 31.823 0.222 0.000 0.666 16 V HN 0.559 nan 8.190 nan 0.000 0.456 17 S N 0.262 115.987 115.700 0.041 0.000 2.368 17 S HA -0.187 4.283 4.470 0.000 0.000 0.225 17 S C 2.245 176.787 174.600 -0.097 0.000 1.030 17 S CA 1.457 59.615 58.200 -0.071 0.000 0.999 17 S CB -0.479 62.726 63.200 0.008 0.000 0.844 17 S HN 0.660 nan 8.310 nan 0.000 0.459 18 A N 1.531 124.315 122.820 -0.060 0.000 1.877 18 A HA -0.085 4.235 4.320 0.000 0.000 0.216 18 A C 2.129 179.685 177.584 -0.047 0.000 1.186 18 A CA 1.577 53.583 52.037 -0.052 0.000 0.620 18 A CB -0.888 18.087 19.000 -0.043 0.000 0.822 18 A HN 0.414 nan 8.150 nan 0.000 0.443 19 L N -0.153 121.047 121.223 -0.037 0.000 1.971 19 L HA -0.196 4.144 4.340 0.000 0.000 0.215 19 L C 2.370 179.212 176.870 -0.045 0.000 1.072 19 L CA 2.000 56.822 54.840 -0.028 0.000 0.758 19 L CB -0.571 41.479 42.059 -0.015 0.000 0.889 19 L HN 0.433 nan 8.230 nan 0.000 0.433 20 L N -1.398 119.775 121.223 -0.083 0.000 2.043 20 L HA -0.269 4.071 4.340 0.000 0.000 0.212 20 L C 2.535 179.353 176.870 -0.088 0.000 1.075 20 L CA 1.268 56.042 54.840 -0.109 0.000 0.752 20 L CB -0.571 41.355 42.059 -0.222 0.000 0.891 20 L HN 0.400 nan 8.230 nan 0.000 0.432 21 L N 0.105 121.276 121.223 -0.087 0.000 2.012 21 L HA -0.144 4.196 4.340 0.000 0.000 0.210 21 L C 2.386 179.234 176.870 -0.036 0.000 1.073 21 L CA 2.298 57.100 54.840 -0.063 0.000 0.748 21 L CB -1.218 40.808 42.059 -0.055 0.000 0.891 21 L HN 0.177 nan 8.230 nan 0.000 0.431 22 G N -1.039 107.747 108.800 -0.023 0.000 2.422 22 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 22 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 22 G C 1.617 176.526 174.900 0.015 0.000 1.140 22 G CA 0.814 45.914 45.100 0.000 0.000 0.775 22 G HN 0.427 nan 8.290 nan 0.000 0.545 23 L N 0.059 121.284 121.223 0.003 0.000 2.191 23 L HA 0.002 4.342 4.340 0.000 0.000 0.212 23 L C 2.831 179.714 176.870 0.020 0.000 1.103 23 L CA 0.271 55.122 54.840 0.018 0.000 0.769 23 L CB -0.346 41.715 42.059 0.004 0.000 0.908 23 L HN 0.214 nan 8.230 nan 0.000 0.438 24 L N -0.128 121.093 121.223 -0.004 0.000 1.989 24 L HA -0.183 4.157 4.340 0.000 0.000 0.211 24 L C 0.025 176.907 176.870 0.020 0.000 1.071 24 L CA 1.709 56.541 54.840 -0.014 0.000 0.749 24 L CB -1.973 40.058 42.059 -0.046 0.000 0.890 24 L HN 0.239 nan 8.230 nan 0.000 0.431 25 P HA -0.129 nan 4.420 nan 0.000 0.216 25 P C 1.456 178.836 177.300 0.134 0.000 1.153 25 P CA 1.641 64.784 63.100 0.070 0.000 0.848 25 P CB -0.016 31.717 31.700 0.056 0.000 0.787 26 A N 0.013 122.920 122.820 0.145 0.000 1.972 26 A HA -0.089 4.231 4.320 0.000 0.000 0.219 26 A C 2.275 179.967 177.584 0.181 0.000 1.169 26 A CA 1.896 54.077 52.037 0.241 0.000 0.635 26 A CB -1.535 17.579 19.000 0.190 0.000 0.810 26 A HN 0.196 nan 8.150 nan 0.000 0.446 27 A N -1.861 121.025 122.820 0.110 0.000 1.969 27 A HA -0.050 4.271 4.320 0.000 0.000 0.218 27 A C 2.077 179.703 177.584 0.070 0.000 1.169 27 A CA 1.533 53.615 52.037 0.075 0.000 0.635 27 A CB -0.595 18.430 19.000 0.042 0.000 0.810 27 A HN 0.703 nan 8.150 nan 0.000 0.445 28 Y N 0.016 120.281 120.300 -0.059 0.000 2.365 28 Y HA 0.136 4.686 4.550 0.000 0.000 0.293 28 Y C 1.704 177.510 175.900 -0.156 0.000 1.119 28 Y CA 1.253 59.295 58.100 -0.097 0.000 1.203 28 Y CB 0.062 38.463 38.460 -0.097 0.000 1.026 28 Y HN 0.181 nan 8.280 nan 0.000 0.549 29 L N -1.582 119.511 121.223 -0.216 0.000 2.354 29 L HA 0.039 4.380 4.340 0.000 0.000 0.212 29 L C -0.199 176.120 176.870 -0.918 0.000 1.091 29 L CA 0.485 54.944 54.840 -0.635 0.000 0.828 29 L CB 0.026 41.639 42.059 -0.743 0.000 0.973 29 L HN 0.096 nan 8.230 nan 0.000 0.461 30 Y N -0.795 119.476 120.300 -0.048 0.000 2.555 30 Y HA 0.348 4.898 4.550 0.000 0.000 0.317 30 Y C -2.345 173.535 175.900 -0.033 0.000 0.928 30 Y CA -2.455 55.621 58.100 -0.039 0.000 1.116 30 Y CB -0.262 38.188 38.460 -0.017 0.000 1.169 30 Y HN -0.065 nan 8.280 nan 0.000 0.627 31 P HA 0.277 nan 4.420 nan 0.000 0.264 31 P C 0.610 177.930 177.300 0.033 0.000 1.183 31 P CA 0.839 63.947 63.100 0.014 0.000 0.763 31 P CB 0.950 32.629 31.700 -0.034 0.000 0.807 32 G N 3.056 111.873 108.800 0.027 0.000 2.341 32 G HA2 0.136 4.096 3.960 0.000 0.000 0.293 32 G HA3 0.136 4.096 3.960 0.000 0.000 0.293 32 G C -2.672 172.243 174.900 0.026 0.000 1.298 32 G CA -0.598 44.517 45.100 0.025 0.000 0.868 32 G HN 0.206 nan 8.290 nan 0.000 0.540 33 P HA -0.056 nan 4.420 nan 0.000 0.217 33 P C 1.938 179.362 177.300 0.207 0.000 1.150 33 P CA 2.318 65.492 63.100 0.122 0.000 0.832 33 P CB 0.014 31.823 31.700 0.181 0.000 0.787 34 A N 0.197 123.099 122.820 0.137 0.000 1.858 34 A HA -0.117 4.203 4.320 0.000 0.000 0.216 34 A C 2.543 180.195 177.584 0.113 0.000 1.190 34 A CA 2.040 54.152 52.037 0.124 0.000 0.617 34 A CB -1.630 17.406 19.000 0.059 0.000 0.827 34 A HN 0.079 nan 8.150 nan 0.000 0.443 35 V N 0.460 120.421 119.914 0.079 0.000 2.427 35 V HA -0.212 3.908 4.120 0.000 0.000 0.248 35 V C 2.187 178.306 176.094 0.042 0.000 1.051 35 V CA 2.236 64.574 62.300 0.064 0.000 1.048 35 V CB -0.839 31.025 31.823 0.068 0.000 0.666 35 V HN 0.481 nan 8.190 nan 0.000 0.456 36 D N -0.697 119.703 120.400 -0.000 0.000 2.104 36 D HA -0.185 4.455 4.640 0.000 0.000 0.194 36 D C 2.018 178.231 176.300 -0.145 0.000 0.994 36 D CA 1.683 55.619 54.000 -0.106 0.000 0.830 36 D CB -0.261 40.396 40.800 -0.238 0.000 0.959 36 D HN 0.547 nan 8.370 nan 0.000 0.452 37 Y N 0.574 120.905 120.300 0.052 0.000 2.395 37 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 37 Y C 2.684 178.640 175.900 0.094 0.000 1.123 37 Y CA 0.577 58.716 58.100 0.065 0.000 1.227 37 Y CB -0.199 38.293 38.460 0.053 0.000 1.012 37 Y HN -0.133 nan 8.280 nan 0.000 0.552 38 S N 0.047 115.864 115.700 0.195 0.000 2.368 38 S HA -0.146 4.324 4.470 0.000 0.000 0.224 38 S C 2.082 176.742 174.600 0.101 0.000 1.029 38 S CA 1.056 59.334 58.200 0.131 0.000 0.988 38 S CB -0.513 62.738 63.200 0.085 0.000 0.838 38 S HN 0.354 nan 8.310 nan 0.000 0.462 39 L N 0.963 122.230 121.223 0.073 0.000 2.083 39 L HA -0.133 4.207 4.340 0.000 0.000 0.209 39 L C 2.722 179.639 176.870 0.078 0.000 1.083 39 L CA 1.095 55.963 54.840 0.047 0.000 0.752 39 L CB -0.616 41.455 42.059 0.018 0.000 0.899 39 L HN 0.325 nan 8.230 nan 0.000 0.433 40 A N -0.059 122.830 122.820 0.115 0.000 1.877 40 A HA -0.207 4.114 4.320 0.000 0.000 0.216 40 A C 2.488 180.273 177.584 0.335 0.000 1.186 40 A CA 1.886 54.034 52.037 0.185 0.000 0.620 40 A CB -0.679 18.407 19.000 0.143 0.000 0.822 40 A HN 0.423 nan 8.150 nan 0.000 0.443 41 A N -0.347 122.680 122.820 0.344 0.000 1.872 41 A HA 0.247 4.567 4.320 0.000 0.000 0.214 41 A C 2.530 180.115 177.584 0.003 0.000 1.187 41 A CA 1.966 54.108 52.037 0.175 0.000 0.614 41 A CB -1.069 18.003 19.000 0.120 0.000 0.826 41 A HN 1.036 nan 8.150 nan 0.000 0.442 42 A N -0.247 122.586 122.820 0.022 0.000 1.902 42 A HA -0.040 4.280 4.320 0.000 0.000 0.217 42 A C 2.177 179.764 177.584 0.004 0.000 1.181 42 A CA 1.498 53.526 52.037 -0.015 0.000 0.623 42 A CB -0.655 18.339 19.000 -0.010 0.000 0.818 42 A HN 0.457 nan 8.150 nan 0.000 0.443 43 L N -0.709 120.533 121.223 0.032 0.000 2.083 43 L HA -0.167 4.173 4.340 0.000 0.000 0.209 43 L C 2.780 179.684 176.870 0.055 0.000 1.083 43 L CA 1.754 56.624 54.840 0.050 0.000 0.752 43 L CB -0.708 41.379 42.059 0.046 0.000 0.899 43 L HN 0.369 nan 8.230 nan 0.000 0.433 44 T N -0.206 114.373 114.554 0.041 0.000 2.737 44 T HA -0.155 4.195 4.350 0.000 0.000 0.265 44 T C 1.777 176.409 174.700 -0.113 0.000 1.038 44 T CA 1.056 63.157 62.100 0.003 0.000 1.144 44 T CB -0.169 68.716 68.868 0.028 0.000 0.866 44 T HN 0.074 nan 8.240 nan 0.000 0.434 45 L N 0.612 121.700 121.223 -0.225 0.000 2.027 45 L HA 0.009 4.349 4.340 0.000 0.000 0.206 45 L C 2.299 178.937 176.870 -0.386 0.000 1.074 45 L CA 1.922 56.470 54.840 -0.485 0.000 0.745 45 L CB -0.876 40.818 42.059 -0.608 0.000 0.898 45 L HN 0.325 nan 8.230 nan 0.000 0.433 46 H N -0.983 117.968 119.070 -0.199 0.000 2.319 46 H HA -0.085 4.471 4.556 0.000 0.000 0.299 46 H C 2.042 177.384 175.328 0.024 0.000 1.092 46 H CA 1.982 58.021 56.048 -0.016 0.000 1.302 46 H CB -0.510 29.251 29.762 -0.001 0.000 1.373 46 H HN 0.379 nan 8.280 nan 0.000 0.497 47 G N -1.346 107.482 108.800 0.047 0.000 2.418 47 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 47 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 47 G C 1.623 176.510 174.900 -0.021 0.000 1.158 47 G CA 1.109 46.211 45.100 0.003 0.000 0.771 47 G HN 0.567 nan 8.290 nan 0.000 0.545 48 H N -0.628 118.364 119.070 -0.129 0.000 2.293 48 H HA -0.097 4.459 4.556 0.000 0.000 0.300 48 H C 2.281 177.608 175.328 -0.002 0.000 1.082 48 H CA 2.045 58.008 56.048 -0.143 0.000 1.308 48 H CB -0.248 29.338 29.762 -0.293 0.000 1.375 48 H HN 0.359 nan 8.280 nan 0.000 0.495 49 W N 0.759 121.989 121.300 -0.116 0.000 2.358 49 W HA 0.005 4.665 4.660 -0.000 0.000 0.303 49 W C 2.754 179.162 176.519 -0.184 0.000 1.208 49 W CA 1.303 58.571 57.345 -0.128 0.000 1.274 49 W CB -1.285 28.149 29.460 -0.042 0.000 1.138 49 W HN 0.428 nan 8.180 nan 0.000 0.515 50 G N 0.650 109.447 108.800 -0.005 0.000 2.480 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 50 G C 1.629 176.481 174.900 -0.081 0.000 1.200 50 G CA 1.151 46.187 45.100 -0.106 0.000 0.782 50 G HN 0.190 nan 8.290 nan 0.000 0.554 51 L N 1.078 122.248 121.223 -0.088 0.000 2.191 51 L HA 0.016 4.356 4.340 0.000 0.000 0.212 51 L C 3.118 179.914 176.870 -0.123 0.000 1.103 51 L CA 0.688 55.477 54.840 -0.085 0.000 0.769 51 L CB -0.566 41.446 42.059 -0.080 0.000 0.908 51 L HN 0.343 nan 8.230 nan 0.000 0.438 52 G N -0.849 107.850 108.800 -0.169 0.000 2.418 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 52 G C 1.537 176.364 174.900 -0.121 0.000 1.158 52 G CA 0.228 45.221 45.100 -0.179 0.000 0.771 52 G HN 0.269 nan 8.290 nan 0.000 0.545 53 Q N 0.152 119.897 119.800 -0.090 0.000 2.119 53 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 53 Q C 2.956 178.858 176.000 -0.163 0.000 0.972 53 Q CA 0.786 56.528 55.803 -0.102 0.000 0.847 53 Q CB -0.580 28.116 28.738 -0.071 0.000 0.903 53 Q HN 0.421 nan 8.270 nan 0.000 0.433 54 V N 1.155 120.985 119.914 -0.141 0.000 2.343 54 V HA -0.230 3.890 4.120 0.000 0.000 0.247 54 V C 2.309 178.299 176.094 -0.173 0.000 1.051 54 V CA 1.329 63.530 62.300 -0.165 0.000 1.036 54 V CB -0.483 31.333 31.823 -0.011 0.000 0.654 54 V HN 0.254 nan 8.190 nan 0.000 0.451 55 I N -0.078 120.423 120.570 -0.115 0.000 2.202 55 I HA -0.228 3.942 4.170 0.000 0.000 0.242 55 I C 2.548 178.567 176.117 -0.163 0.000 1.091 55 I CA 1.824 63.063 61.300 -0.101 0.000 1.368 55 I CB -0.580 37.365 38.000 -0.092 0.000 1.058 55 I HN 0.309 nan 8.210 nan 0.000 0.410 56 T N 0.069 114.522 114.554 -0.169 0.000 2.759 56 T HA -0.184 4.166 4.350 0.000 0.000 0.269 56 T C 1.457 176.030 174.700 -0.212 0.000 1.042 56 T CA 1.569 63.569 62.100 -0.166 0.000 1.140 56 T CB -0.274 68.518 68.868 -0.127 0.000 0.864 56 T HN 0.298 nan 8.240 nan 0.000 0.455 57 D N 0.008 120.223 120.400 -0.308 0.000 2.123 57 D HA -0.015 4.625 4.640 0.000 0.000 0.200 57 D C 1.373 177.474 176.300 -0.331 0.000 0.976 57 D CA 1.106 54.865 54.000 -0.403 0.000 0.831 57 D CB -0.121 40.202 40.800 -0.796 0.000 0.974 57 D HN 0.473 nan 8.370 nan 0.000 0.469 58 Y N -0.305 119.920 120.300 -0.126 0.000 2.442 58 Y HA 0.260 4.811 4.550 0.000 0.000 0.250 58 Y C 0.537 176.258 175.900 -0.298 0.000 1.113 58 Y CA -0.397 57.630 58.100 -0.121 0.000 1.273 58 Y CB 0.312 38.748 38.460 -0.039 0.000 1.138 58 Y HN -0.295 nan 8.280 nan 0.000 0.522 59 V N 1.500 121.227 119.914 -0.310 0.000 2.394 59 V HA 0.312 4.432 4.120 0.000 0.000 0.282 59 V C -0.837 174.926 176.094 -0.552 0.000 1.031 59 V CA -0.778 61.349 62.300 -0.287 0.000 0.881 59 V CB 0.728 32.476 31.823 -0.125 0.000 0.982 59 V HN 0.219 nan 8.190 nan 0.000 0.451 60 H N 1.642 120.736 119.070 0.039 0.000 2.747 60 H HA 0.814 5.370 4.556 0.000 0.000 0.371 60 H C 0.300 175.640 175.328 0.021 0.000 1.161 60 H CA -0.044 56.019 56.048 0.026 0.000 1.167 60 H CB 2.108 31.887 29.762 0.027 0.000 1.732 60 H HN 1.094 nan 8.280 nan 0.000 0.544 61 G N 1.691 110.571 108.800 0.133 0.000 3.233 61 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 61 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 61 G C -0.176 174.752 174.900 0.047 0.000 1.153 61 G CA -0.349 44.797 45.100 0.076 0.000 0.853 61 G HN 0.659 nan 8.290 nan 0.000 0.582 62 D N 0.894 121.317 120.400 0.038 0.000 2.133 62 D HA -0.129 4.511 4.640 0.000 0.000 0.192 62 D C 2.531 178.846 176.300 0.024 0.000 1.001 62 D CA 2.467 56.484 54.000 0.027 0.000 0.844 62 D CB 0.053 40.867 40.800 0.024 0.000 0.944 62 D HN 0.518 nan 8.370 nan 0.000 0.447 63 T N 0.302 114.871 114.554 0.025 0.000 2.732 63 T HA -0.045 4.305 4.350 0.000 0.000 0.261 63 T C -0.888 173.826 174.700 0.023 0.000 1.040 63 T CA 1.185 63.299 62.100 0.023 0.000 1.145 63 T CB -0.937 67.944 68.868 0.022 0.000 0.866 63 T HN 0.110 nan 8.240 nan 0.000 0.427 64 P HA 0.006 nan 4.420 nan 0.000 0.216 64 P C 1.375 178.681 177.300 0.010 0.000 1.150 64 P CA 0.956 64.067 63.100 0.019 0.000 0.837 64 P CB -0.148 31.566 31.700 0.023 0.000 0.786 65 I N -0.802 119.770 120.570 0.005 0.000 2.226 65 I HA -0.250 3.920 4.170 0.000 0.000 0.245 65 I C 2.167 178.291 176.117 0.012 0.000 1.100 65 I CA 1.593 62.888 61.300 -0.008 0.000 1.374 65 I CB -0.419 37.573 38.000 -0.013 0.000 1.057 65 I HN -0.064 nan 8.210 nan 0.000 0.413 66 K N 0.223 120.637 120.400 0.024 0.000 2.057 66 K HA -0.101 4.219 4.320 0.000 0.000 0.206 66 K C 2.053 178.681 176.600 0.047 0.000 1.050 66 K CA 1.093 57.404 56.287 0.039 0.000 0.935 66 K CB -0.160 32.361 32.500 0.035 0.000 0.715 66 K HN 0.106 nan 8.250 nan 0.000 0.439 67 V N 1.460 121.396 119.914 0.036 0.000 2.295 67 V HA -0.285 3.835 4.120 0.000 0.000 0.246 67 V C 2.346 178.464 176.094 0.042 0.000 1.049 67 V CA 2.116 64.439 62.300 0.038 0.000 1.024 67 V CB -0.742 31.098 31.823 0.029 0.000 0.648 67 V HN 0.376 nan 8.190 nan 0.000 0.447 68 A N 0.374 123.211 122.820 0.027 0.000 1.883 68 A HA -0.302 4.018 4.320 0.000 0.000 0.217 68 A C 2.012 179.611 177.584 0.026 0.000 1.186 68 A CA 2.523 54.571 52.037 0.018 0.000 0.624 68 A CB -0.932 18.066 19.000 -0.004 0.000 0.822 68 A HN 0.668 nan 8.150 nan 0.000 0.444 69 N N -1.181 117.540 118.700 0.035 0.000 2.381 69 N HA -0.062 4.678 4.740 0.000 0.000 0.182 69 N C 1.521 177.137 175.510 0.177 0.000 1.025 69 N CA 1.454 54.536 53.050 0.054 0.000 0.888 69 N CB -0.103 38.425 38.487 0.067 0.000 0.965 69 N HN 0.481 nan 8.380 nan 0.000 0.438 70 T N -0.911 113.745 114.554 0.169 0.000 2.809 70 T HA -0.024 4.326 4.350 0.000 0.000 0.260 70 T C 2.000 176.810 174.700 0.183 0.000 1.039 70 T CA 1.196 63.421 62.100 0.208 0.000 1.141 70 T CB -0.556 68.382 68.868 0.117 0.000 0.869 70 T HN 0.374 nan 8.240 nan 0.000 0.437 71 G N 1.448 110.316 108.800 0.113 0.000 2.422 71 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 71 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 71 G C 1.535 176.493 174.900 0.096 0.000 1.146 71 G CA 0.672 45.826 45.100 0.089 0.000 0.769 71 G HN 0.395 nan 8.290 nan 0.000 0.547 72 L N -0.561 120.709 121.223 0.077 0.000 2.046 72 L HA 0.048 4.388 4.340 0.000 0.000 0.208 72 L C 2.559 179.503 176.870 0.124 0.000 1.077 72 L CA 1.533 56.400 54.840 0.045 0.000 0.747 72 L CB -0.670 41.344 42.059 -0.075 0.000 0.896 72 L HN 0.334 nan 8.230 nan 0.000 0.432 73 Y N -1.399 119.003 120.300 0.170 0.000 2.165 73 Y HA -0.287 4.264 4.550 0.000 0.000 0.286 73 Y C 2.463 178.397 175.900 0.057 0.000 1.155 73 Y CA 1.747 59.922 58.100 0.125 0.000 1.164 73 Y CB -0.287 38.222 38.460 0.082 0.000 0.978 73 Y HN 0.041 nan 8.280 nan 0.000 0.513 74 V N -0.412 119.634 119.914 0.220 0.000 2.295 74 V HA -0.300 3.820 4.120 0.000 0.000 0.246 74 V C 2.211 178.368 176.094 0.104 0.000 1.049 74 V CA 1.673 64.052 62.300 0.132 0.000 1.024 74 V CB -0.805 31.076 31.823 0.098 0.000 0.648 74 V HN 0.350 nan 8.190 nan 0.000 0.447 75 L N 0.221 121.503 121.223 0.097 0.000 2.017 75 L HA -0.140 4.200 4.340 0.000 0.000 0.208 75 L C 2.488 179.409 176.870 0.085 0.000 1.073 75 L CA 2.264 57.150 54.840 0.077 0.000 0.745 75 L CB -0.722 41.376 42.059 0.064 0.000 0.894 75 L HN 0.276 nan 8.230 nan 0.000 0.432 76 S N -0.251 115.509 115.700 0.099 0.000 2.399 76 S HA -0.102 4.368 4.470 0.000 0.000 0.231 76 S C 2.063 176.713 174.600 0.083 0.000 1.022 76 S CA 0.949 59.192 58.200 0.072 0.000 0.983 76 S CB -0.550 62.653 63.200 0.006 0.000 0.803 76 S HN 0.682 nan 8.310 nan 0.000 0.480 77 A N 1.736 124.614 122.820 0.096 0.000 1.855 77 A HA -0.015 4.305 4.320 0.000 0.000 0.215 77 A C 2.050 179.714 177.584 0.132 0.000 1.191 77 A CA 1.168 53.276 52.037 0.118 0.000 0.613 77 A CB -0.732 18.328 19.000 0.100 0.000 0.829 77 A HN 0.468 nan 8.150 nan 0.000 0.442 78 I N -0.271 120.356 120.570 0.094 0.000 2.286 78 I HA -0.228 3.942 4.170 0.000 0.000 0.248 78 I C 2.513 178.677 176.117 0.078 0.000 1.115 78 I CA 1.701 63.042 61.300 0.068 0.000 1.392 78 I CB -0.566 37.462 38.000 0.046 0.000 1.065 78 I HN 0.273 nan 8.210 nan 0.000 0.418 79 T N 0.727 115.340 114.554 0.098 0.000 2.737 79 T HA -0.182 4.168 4.350 0.000 0.000 0.265 79 T C 1.681 176.472 174.700 0.152 0.000 1.038 79 T CA 1.314 63.474 62.100 0.101 0.000 1.144 79 T CB -0.385 68.539 68.868 0.093 0.000 0.866 79 T HN 0.247 nan 8.240 nan 0.000 0.434 80 F N 2.064 122.029 119.950 0.025 0.000 2.186 80 F HA -0.097 4.430 4.527 0.000 0.000 0.299 80 F C 2.400 178.246 175.800 0.077 0.000 1.090 80 F CA 1.105 59.128 58.000 0.039 0.000 1.307 80 F CB -0.893 38.116 39.000 0.015 0.000 1.019 80 F HN 0.060 nan 8.300 nan 0.000 0.489 81 T N -0.225 114.364 114.554 0.059 0.000 2.674 81 T HA -0.123 4.227 4.350 0.000 0.000 0.265 81 T C 2.205 176.917 174.700 0.021 0.000 1.039 81 T CA 1.606 63.699 62.100 -0.010 0.000 1.150 81 T CB -1.250 67.648 68.868 0.050 0.000 0.864 81 T HN 0.424 nan 8.240 nan 0.000 0.427 82 G N 1.337 110.162 108.800 0.042 0.000 2.440 82 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 82 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 82 G C 1.509 176.510 174.900 0.167 0.000 1.154 82 G CA 0.598 45.752 45.100 0.089 0.000 0.767 82 G HN 0.442 nan 8.290 nan 0.000 0.552 83 L N -0.165 121.096 121.223 0.062 0.000 2.056 83 L HA -0.072 4.269 4.340 0.000 0.000 0.207 83 L C 3.026 179.925 176.870 0.049 0.000 1.078 83 L CA 0.640 55.512 54.840 0.053 0.000 0.749 83 L CB -0.566 41.495 42.059 0.003 0.000 0.901 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 C N -1.117 118.133 119.300 -0.084 0.000 2.446 84 C HA -0.214 4.247 4.460 0.000 0.000 0.277 84 C C 2.763 177.841 174.990 0.148 0.000 1.275 84 C CA 0.437 59.443 59.018 -0.020 0.000 1.727 84 C CB -0.722 26.872 27.740 -0.243 0.000 2.010 84 C HN 0.524 nan 8.230 nan 0.000 0.486 85 Y N 0.492 120.831 120.300 0.065 0.000 2.128 85 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 85 Y C 2.247 178.294 175.900 0.246 0.000 1.154 85 Y CA 2.106 60.316 58.100 0.184 0.000 1.149 85 Y CB -0.707 37.870 38.460 0.194 0.000 0.976 85 Y HN 0.345 nan 8.280 nan 0.000 0.505 86 F N 1.125 121.206 119.950 0.218 0.000 2.171 86 F HA -0.221 4.306 4.527 0.000 0.000 0.300 86 F C 1.929 177.707 175.800 -0.037 0.000 1.090 86 F CA 1.925 59.984 58.000 0.098 0.000 1.293 86 F CB -0.467 38.593 39.000 0.100 0.000 1.013 86 F HN 0.066 nan 8.300 nan 0.000 0.486 87 N N -1.008 117.703 118.700 0.019 0.000 2.331 87 N HA -0.172 4.568 4.740 0.000 0.000 0.180 87 N C 1.550 176.958 175.510 -0.170 0.000 1.019 87 N CA 1.084 54.005 53.050 -0.214 0.000 0.881 87 N CB -0.565 37.550 38.487 -0.621 0.000 0.972 87 N HN 0.447 nan 8.380 nan 0.000 0.435 88 Y N -0.431 119.730 120.300 -0.231 0.000 2.262 88 Y HA -0.045 4.505 4.550 0.000 0.000 0.295 88 Y C 1.106 176.713 175.900 -0.489 0.000 1.121 88 Y CA 1.281 59.172 58.100 -0.350 0.000 1.144 88 Y CB -0.063 38.069 38.460 -0.547 0.000 1.043 88 Y HN -0.057 nan 8.280 nan 0.000 0.528 89 Y N -0.547 119.610 120.300 -0.239 0.000 2.449 89 Y HA 0.171 4.721 4.550 0.000 0.000 0.254 89 Y C 0.761 176.441 175.900 -0.368 0.000 1.140 89 Y CA -0.100 57.798 58.100 -0.336 0.000 1.272 89 Y CB 0.186 38.373 38.460 -0.454 0.000 1.114 89 Y HN 0.023 nan 8.280 nan 0.000 0.525 90 D N -1.347 118.839 120.400 -0.355 0.000 2.758 90 D HA 0.168 4.808 4.640 0.000 0.000 0.262 90 D C 1.356 177.333 176.300 -0.539 0.000 1.113 90 D CA 0.179 53.875 54.000 -0.507 0.000 1.114 90 D CB 1.883 42.154 40.800 -0.883 0.000 1.363 90 D HN -0.114 nan 8.370 nan 0.000 0.617 91 V N -1.633 117.960 119.914 -0.536 0.000 2.913 91 V HA 0.298 4.418 4.120 0.000 0.000 0.260 91 V C 1.038 176.982 176.094 -0.249 0.000 1.098 91 V CA 1.278 63.396 62.300 -0.303 0.000 1.121 91 V CB -1.306 30.437 31.823 -0.134 0.000 0.714 91 V HN 0.840 nan 8.190 nan 0.000 0.487 92 G N -0.595 107.976 108.800 -0.382 0.000 2.675 92 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 92 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 92 G C -0.080 175.013 174.900 0.321 0.000 1.215 92 G CA -0.258 44.823 45.100 -0.032 0.000 0.777 92 G HN 0.300 nan 8.290 nan 0.000 0.638 93 I N 0.318 121.045 120.570 0.261 0.000 2.091 93 I HA -0.327 3.843 4.170 0.000 0.000 0.239 93 I C 3.176 179.350 176.117 0.095 0.000 1.061 93 I CA 2.463 63.856 61.300 0.155 0.000 1.317 93 I CB -0.728 37.289 38.000 0.029 0.000 1.031 93 I HN 0.716 nan 8.210 nan 0.000 0.401 94 C N 0.457 119.786 119.300 0.048 0.000 2.393 94 C HA -0.212 4.248 4.460 0.000 0.000 0.276 94 C C 2.853 177.870 174.990 0.044 0.000 1.215 94 C CA 1.095 60.131 59.018 0.029 0.000 1.743 94 C CB -0.981 26.766 27.740 0.012 0.000 2.044 94 C HN 0.427 nan 8.230 nan 0.000 0.464 95 K N 1.452 121.882 120.400 0.051 0.000 2.097 95 K HA -0.046 4.274 4.320 0.000 0.000 0.206 95 K C 2.053 178.713 176.600 0.102 0.000 1.049 95 K CA 1.727 58.047 56.287 0.054 0.000 0.933 95 K CB -0.593 31.922 32.500 0.024 0.000 0.717 95 K HN 0.419 nan 8.250 nan 0.000 0.442 96 A N -0.139 122.783 122.820 0.169 0.000 1.933 96 A HA -0.111 4.209 4.320 0.000 0.000 0.218 96 A C 2.272 179.945 177.584 0.149 0.000 1.175 96 A CA 1.820 53.984 52.037 0.212 0.000 0.628 96 A CB -0.675 18.526 19.000 0.336 0.000 0.814 96 A HN 0.117 nan 8.150 nan 0.000 0.444 97 V N -0.253 119.725 119.914 0.106 0.000 2.358 97 V HA -0.210 3.910 4.120 0.000 0.000 0.246 97 V C 3.034 179.216 176.094 0.147 0.000 1.047 97 V CA 1.810 64.165 62.300 0.091 0.000 1.035 97 V CB -1.238 30.575 31.823 -0.018 0.000 0.658 97 V HN 0.614 nan 8.190 nan 0.000 0.452 98 A N -0.355 122.530 122.820 0.109 0.000 1.858 98 A HA -0.245 4.075 4.320 0.000 0.000 0.216 98 A C 2.263 179.952 177.584 0.174 0.000 1.190 98 A CA 2.274 54.391 52.037 0.133 0.000 0.617 98 A CB -0.513 18.532 19.000 0.075 0.000 0.827 98 A HN 0.470 nan 8.150 nan 0.000 0.443 99 M N -1.293 118.388 119.600 0.135 0.000 2.108 99 M HA -0.151 4.329 4.480 0.000 0.000 0.261 99 M C 2.224 178.607 176.300 0.140 0.000 1.066 99 M CA 1.598 56.969 55.300 0.118 0.000 1.107 99 M CB -0.451 32.208 32.600 0.098 0.000 1.356 99 M HN 0.475 nan 8.290 nan 0.000 0.406 100 L N -0.323 121.011 121.223 0.186 0.000 2.042 100 L HA -0.197 4.143 4.340 0.000 0.000 0.210 100 L C 2.016 179.003 176.870 0.195 0.000 1.076 100 L CA 1.877 56.831 54.840 0.191 0.000 0.749 100 L CB -0.592 41.626 42.059 0.265 0.000 0.893 100 L HN 0.418 nan 8.230 nan 0.000 0.432 101 W N -0.241 121.073 121.300 0.023 0.000 2.699 101 W HA 0.025 4.685 4.660 0.000 0.000 0.249 101 W C 1.319 177.850 176.519 0.019 0.000 1.280 101 W CA 0.784 58.142 57.345 0.021 0.000 1.345 101 W CB -0.070 29.405 29.460 0.026 0.000 1.128 101 W HN 0.426 nan 8.180 nan 0.000 0.642 102 S N 0.602 116.386 115.700 0.141 0.000 3.513 102 S HA 0.400 4.870 4.470 0.000 0.000 0.209 102 S C -0.279 174.326 174.600 0.009 0.000 1.446 102 S CA -0.211 58.032 58.200 0.071 0.000 1.150 102 S CB -0.871 62.376 63.200 0.079 0.000 1.266 102 S HN 0.026 nan 8.310 nan 0.000 0.502 103 I N 0.000 120.538 120.570 -0.053 0.000 2.984 103 I HA 0.000 4.170 4.170 0.000 0.000 0.288 103 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 103 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494