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 1fo0_1_L 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 0.000 176.177 176.117 0.100 0.000 1.063 1 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 Q N 2.248 122.132 119.800 0.140 0.000 2.706 2 Q HA 0.351 4.692 4.340 0.001 0.000 0.250 2 Q C -0.659 175.459 176.000 0.198 0.000 1.120 2 Q CA -0.132 55.800 55.803 0.216 0.000 0.972 2 Q CB 0.880 29.714 28.738 0.159 0.000 1.173 2 Q HN 0.317 nan 8.270 nan 0.000 0.522 3 K N 0.825 121.362 120.400 0.228 0.000 2.270 3 K HA 0.265 4.586 4.320 0.001 0.000 0.276 3 K C -0.141 176.543 176.600 0.139 0.000 1.023 3 K CA -0.032 56.350 56.287 0.158 0.000 0.955 3 K CB 0.894 33.485 32.500 0.152 0.000 0.975 3 K HN 0.168 nan 8.250 nan 0.000 0.471 4 T N 5.751 120.359 114.554 0.091 0.000 2.780 4 T HA 0.192 4.542 4.350 0.001 0.000 0.294 4 T C -2.330 172.391 174.700 0.034 0.000 0.949 4 T CA -1.478 60.657 62.100 0.058 0.000 1.074 4 T CB 0.921 69.825 68.868 0.059 0.000 0.910 4 T HN 0.369 nan 8.240 nan 0.000 0.501 5 P HA 0.072 nan 4.420 nan 0.000 0.266 5 P C -0.692 176.622 177.300 0.023 0.000 1.195 5 P CA -0.253 62.857 63.100 0.017 0.000 0.768 5 P CB 0.529 32.170 31.700 -0.099 0.000 0.838 6 Q N 2.597 122.419 119.800 0.036 0.000 2.333 6 Q HA 0.503 4.844 4.340 0.001 0.000 0.265 6 Q C -0.021 175.987 176.000 0.013 0.000 0.989 6 Q CA -0.461 55.354 55.803 0.020 0.000 0.842 6 Q CB 1.674 30.419 28.738 0.012 0.000 1.262 6 Q HN 0.461 nan 8.270 nan 0.000 0.451 7 I N 1.291 121.881 120.570 0.032 0.000 2.460 7 I HA 0.370 4.540 4.170 0.001 0.000 0.298 7 I C 0.112 176.299 176.117 0.117 0.000 0.989 7 I CA -0.678 60.657 61.300 0.059 0.000 1.173 7 I CB 1.500 39.523 38.000 0.038 0.000 1.338 7 I HN 0.250 nan 8.210 nan 0.000 0.456 8 Q N 4.377 124.301 119.800 0.207 0.000 2.304 8 Q HA 0.607 4.947 4.340 0.001 0.000 0.270 8 Q C -1.541 174.700 176.000 0.403 0.000 1.035 8 Q CA -0.699 55.282 55.803 0.297 0.000 0.781 8 Q CB 3.429 32.367 28.738 0.333 0.000 1.261 8 Q HN 0.431 nan 8.270 nan 0.000 0.444 9 V N 4.308 124.450 119.914 0.381 0.000 2.444 9 V HA 0.623 4.744 4.120 0.001 0.000 0.294 9 V C -1.139 175.248 176.094 0.488 0.000 1.022 9 V CA -0.559 61.919 62.300 0.296 0.000 0.850 9 V CB 0.702 32.659 31.823 0.224 0.000 0.992 9 V HN 0.756 nan 8.190 nan 0.000 0.426 10 Y N 1.833 122.228 120.300 0.159 0.000 2.750 10 Y HA 0.785 5.335 4.550 0.001 0.000 0.335 10 Y C -0.260 175.635 175.900 -0.009 0.000 1.252 10 Y CA -1.150 57.101 58.100 0.251 0.000 1.064 10 Y CB 1.075 39.641 38.460 0.178 0.000 1.321 10 Y HN 0.501 nan 8.280 nan 0.000 0.451 11 S N 0.418 116.204 115.700 0.143 0.000 2.690 11 S HA 0.477 4.948 4.470 0.001 0.000 0.291 11 S C 0.676 175.308 174.600 0.054 0.000 1.138 11 S CA -0.624 57.547 58.200 -0.049 0.000 1.013 11 S CB 2.320 65.642 63.200 0.202 0.000 1.053 11 S HN 0.976 nan 8.310 nan 0.000 0.539 12 R N 0.539 121.004 120.500 -0.059 0.000 2.070 12 R HA -0.047 4.294 4.340 0.001 0.000 0.232 12 R C 0.250 176.365 176.300 -0.308 0.000 1.138 12 R CA 1.233 57.200 56.100 -0.222 0.000 0.936 12 R CB -0.276 29.791 30.300 -0.388 0.000 0.839 12 R HN 0.795 nan 8.270 nan 0.000 0.429 13 H N -0.253 118.872 119.070 0.092 0.000 2.595 13 H HA 0.322 4.879 4.556 0.001 0.000 0.346 13 H C -2.295 173.102 175.328 0.116 0.000 1.181 13 H CA -2.727 53.370 56.048 0.082 0.000 1.242 13 H CB 0.896 30.684 29.762 0.044 0.000 1.652 13 H HN 0.091 nan 8.280 nan 0.000 0.548 14 P HA -0.008 nan 4.420 nan 0.000 0.262 14 P C -2.347 175.064 177.300 0.185 0.000 1.182 14 P CA -0.678 62.534 63.100 0.186 0.000 0.761 14 P CB -0.333 31.445 31.700 0.130 0.000 0.795 15 P HA 0.180 nan 4.420 nan 0.000 0.276 15 P C -0.626 176.751 177.300 0.129 0.000 1.230 15 P CA 0.192 63.422 63.100 0.217 0.000 0.776 15 P CB 0.972 32.953 31.700 0.467 0.000 0.888 16 E N 2.812 123.045 120.200 0.055 0.000 2.274 16 E HA 0.163 4.514 4.350 0.001 0.000 0.269 16 E C -0.727 175.872 176.600 -0.003 0.000 0.891 16 E CA -0.730 55.687 56.400 0.029 0.000 0.784 16 E CB 0.924 30.630 29.700 0.009 0.000 1.225 16 E HN 0.290 nan 8.360 nan 0.000 0.412 17 N N 2.053 120.767 118.700 0.023 0.000 2.292 17 N HA 0.003 4.743 4.740 0.001 0.000 0.258 17 N C 0.960 176.461 175.510 -0.015 0.000 1.261 17 N CA 1.810 54.868 53.050 0.014 0.000 0.845 17 N CB 0.863 39.374 38.487 0.040 0.000 1.064 17 N HN 0.911 nan 8.380 nan 0.000 0.471 18 G N 1.174 109.954 108.800 -0.033 0.000 2.184 18 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 18 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 18 G C 0.215 175.075 174.900 -0.065 0.000 0.975 18 G CA 0.549 45.626 45.100 -0.039 0.000 0.642 18 G HN 0.643 nan 8.290 nan 0.000 0.536 19 K N 1.400 121.743 120.400 -0.094 0.000 2.339 19 K HA 0.499 4.819 4.320 0.001 0.000 0.264 19 K C -2.418 174.079 176.600 -0.171 0.000 0.986 19 K CA -2.406 53.818 56.287 -0.106 0.000 0.866 19 K CB 1.719 34.170 32.500 -0.082 0.000 1.103 19 K HN -0.050 nan 8.250 nan 0.000 0.441 20 P HA -0.058 nan 4.420 nan 0.000 0.260 20 P C -1.003 176.211 177.300 -0.143 0.000 1.172 20 P CA 0.257 63.266 63.100 -0.152 0.000 0.760 20 P CB 0.501 32.154 31.700 -0.079 0.000 0.773 21 N N 2.668 121.255 118.700 -0.188 0.000 3.167 21 N HA 0.507 5.248 4.740 0.001 0.000 0.323 21 N C -1.237 174.398 175.510 0.209 0.000 1.478 21 N CA -0.689 52.361 53.050 -0.001 0.000 0.753 21 N CB 1.481 39.890 38.487 -0.129 0.000 1.721 21 N HN 0.096 nan 8.380 nan 0.000 0.618 22 I N 2.088 122.827 120.570 0.281 0.000 2.465 22 I HA 0.351 4.522 4.170 0.001 0.000 0.291 22 I C -0.728 175.352 176.117 -0.061 0.000 1.014 22 I CA -0.715 60.673 61.300 0.146 0.000 1.093 22 I CB 1.814 39.843 38.000 0.049 0.000 1.267 22 I HN 0.376 nan 8.210 nan 0.000 0.431 23 L N 7.540 128.508 121.223 -0.425 0.000 2.307 23 L HA 0.524 4.865 4.340 0.001 0.000 0.284 23 L C -0.610 175.927 176.870 -0.556 0.000 1.023 23 L CA -0.018 54.265 54.840 -0.927 0.000 0.810 23 L CB 1.028 41.978 42.059 -1.847 0.000 1.231 23 L HN 0.452 nan 8.230 nan 0.000 0.423 24 N N 3.219 121.536 118.700 -0.637 0.000 2.314 24 N HA 0.422 5.163 4.740 0.001 0.000 0.304 24 N C -1.537 173.703 175.510 -0.451 0.000 1.073 24 N CA -0.338 52.371 53.050 -0.569 0.000 0.822 24 N CB 2.014 39.923 38.487 -0.963 0.000 1.280 24 N HN 0.618 nan 8.380 nan 0.000 0.489 25 c N 3.380 121.879 118.600 -0.168 0.000 2.356 25 c HA 0.416 4.987 4.570 0.001 0.000 0.324 25 c C -1.116 173.083 174.090 0.182 0.000 1.167 25 c CA -0.668 55.660 56.329 -0.001 0.000 1.420 25 c CB -1.353 41.148 42.510 -0.016 0.000 2.036 25 c HN 0.639 nan 8.230 nan 0.000 0.435 26 Y N 5.888 126.272 120.300 0.140 0.000 2.369 26 Y HA 0.639 5.190 4.550 0.001 0.000 0.337 26 Y C -0.496 175.515 175.900 0.185 0.000 0.961 26 Y CA -0.613 57.612 58.100 0.208 0.000 1.186 26 Y CB 1.140 39.794 38.460 0.325 0.000 1.139 26 Y HN 0.517 nan 8.280 nan 0.000 0.494 27 V N 6.415 126.305 119.914 -0.039 0.000 2.417 27 V HA 0.638 4.759 4.120 0.001 0.000 0.291 27 V C -0.037 176.045 176.094 -0.021 0.000 1.024 27 V CA -0.376 61.902 62.300 -0.036 0.000 0.861 27 V CB 1.379 33.217 31.823 0.025 0.000 0.985 27 V HN 0.861 nan 8.190 nan 0.000 0.436 28 T N 0.791 115.328 114.554 -0.028 0.000 2.804 28 T HA 0.514 4.864 4.350 0.001 0.000 0.290 28 T C -0.336 174.424 174.700 0.100 0.000 1.099 28 T CA -0.665 61.429 62.100 -0.011 0.000 1.011 28 T CB 1.799 70.523 68.868 -0.240 0.000 1.291 28 T HN 0.413 nan 8.240 nan 0.000 0.523 29 Q N -0.253 119.551 119.800 0.007 0.000 2.475 29 Q HA -0.148 4.193 4.340 0.001 0.000 0.280 29 Q C -0.636 175.414 176.000 0.083 0.000 1.234 29 Q CA 0.716 56.531 55.803 0.020 0.000 0.873 29 Q CB -2.377 26.378 28.738 0.027 0.000 1.256 29 Q HN 0.773 nan 8.270 nan 0.000 0.475 30 F N -2.030 117.947 119.950 0.045 0.000 2.523 30 F HA 0.879 5.407 4.527 0.002 0.000 0.329 30 F C 0.096 176.057 175.800 0.269 0.000 1.061 30 F CA -1.162 56.813 58.000 -0.042 0.000 0.967 30 F CB 1.617 40.392 39.000 -0.375 0.000 1.218 30 F HN 0.053 nan 8.300 nan 0.000 0.480 31 H N 1.250 120.569 119.070 0.415 0.000 3.156 31 H HA 0.264 4.820 4.556 0.001 0.000 0.319 31 H C -3.202 172.435 175.328 0.516 0.000 1.067 31 H CA -1.411 54.936 56.048 0.498 0.000 1.417 31 H CB 2.801 32.709 29.762 0.243 0.000 2.050 31 H HN 0.489 nan 8.280 nan 0.000 0.473 32 P HA 0.088 nan 4.420 nan 0.000 0.271 32 P C -2.173 175.284 177.300 0.262 0.000 1.244 32 P CA -1.011 62.199 63.100 0.184 0.000 0.793 32 P CB 0.692 32.468 31.700 0.127 0.000 0.984 33 P HA -0.128 nan 4.420 nan 0.000 0.223 33 P C 0.754 178.071 177.300 0.029 0.000 1.151 33 P CA 1.251 64.020 63.100 -0.552 0.000 0.787 33 P CB -0.377 30.505 31.700 -1.364 0.000 0.788 34 H N 0.777 119.810 119.070 -0.061 0.000 2.929 34 H HA 0.313 4.870 4.556 0.001 0.000 0.317 34 H C -0.637 174.671 175.328 -0.033 0.000 1.031 34 H CA 0.171 56.181 56.048 -0.064 0.000 1.466 34 H CB 0.135 29.840 29.762 -0.095 0.000 1.482 34 H HN 0.005 nan 8.280 nan 0.000 0.561 35 I N 3.945 124.254 120.570 -0.435 0.000 2.908 35 I HA 0.113 4.284 4.170 0.001 0.000 0.300 35 I C -1.587 174.304 176.117 -0.377 0.000 1.385 35 I CA -0.748 60.265 61.300 -0.479 0.000 1.004 35 I CB 2.581 40.229 38.000 -0.587 0.000 1.309 35 I HN 0.601 nan 8.210 nan 0.000 0.449 36 E N 6.166 126.179 120.200 -0.310 0.000 2.155 36 E HA 0.622 4.972 4.350 0.001 0.000 0.264 36 E C -1.656 174.850 176.600 -0.157 0.000 0.886 36 E CA -0.252 56.034 56.400 -0.189 0.000 0.752 36 E CB 1.284 30.895 29.700 -0.148 0.000 1.133 36 E HN 0.411 nan 8.360 nan 0.000 0.414 37 I N 3.715 124.209 120.570 -0.126 0.000 2.465 37 I HA 0.366 4.537 4.170 0.001 0.000 0.291 37 I C -0.351 175.719 176.117 -0.078 0.000 1.014 37 I CA -0.681 60.555 61.300 -0.107 0.000 1.093 37 I CB 1.881 39.822 38.000 -0.098 0.000 1.267 37 I HN 0.375 nan 8.210 nan 0.000 0.431 38 Q N 6.251 126.008 119.800 -0.072 0.000 2.347 38 Q HA 0.633 4.974 4.340 0.001 0.000 0.271 38 Q C -1.276 174.688 176.000 -0.060 0.000 1.064 38 Q CA -0.807 54.959 55.803 -0.061 0.000 0.800 38 Q CB 3.363 32.069 28.738 -0.054 0.000 1.304 38 Q HN 0.546 nan 8.270 nan 0.000 0.438 39 M N 2.947 122.516 119.600 -0.053 0.000 2.363 39 M HA 0.538 5.018 4.480 0.001 0.000 0.343 39 M C -0.918 175.372 176.300 -0.016 0.000 1.165 39 M CA -0.439 54.834 55.300 -0.044 0.000 1.046 39 M CB 1.090 33.654 32.600 -0.060 0.000 1.648 39 M HN 0.353 nan 8.290 nan 0.000 0.452 40 L N 2.068 123.292 121.223 0.002 0.000 2.354 40 L HA 0.640 4.981 4.340 0.001 0.000 0.264 40 L C -0.513 176.374 176.870 0.027 0.000 1.008 40 L CA -0.847 53.997 54.840 0.007 0.000 0.819 40 L CB 2.217 44.266 42.059 -0.016 0.000 1.339 40 L HN 0.611 nan 8.230 nan 0.000 0.420 41 K N 2.428 122.789 120.400 -0.064 0.000 2.535 41 K HA 0.306 4.627 4.320 0.001 0.000 0.253 41 K C -0.647 175.835 176.600 -0.196 0.000 0.953 41 K CA -0.427 55.675 56.287 -0.309 0.000 0.863 41 K CB 0.624 32.926 32.500 -0.329 0.000 1.111 41 K HN 0.712 nan 8.250 nan 0.000 0.431 42 N N 3.128 121.726 118.700 -0.171 0.000 2.735 42 N HA -0.212 4.529 4.740 0.001 0.000 0.248 42 N C 0.521 176.025 175.510 -0.009 0.000 1.083 42 N CA 1.349 54.360 53.050 -0.065 0.000 0.703 42 N CB -1.447 36.989 38.487 -0.084 0.000 1.005 42 N HN 1.104 nan 8.380 nan 0.000 0.550 43 G N -0.760 108.054 108.800 0.024 0.000 2.184 43 G HA2 -0.376 3.585 3.960 0.001 0.000 0.264 43 G HA3 -0.376 3.585 3.960 0.001 0.000 0.264 43 G C -0.041 174.864 174.900 0.008 0.000 0.975 43 G CA 0.970 46.092 45.100 0.036 0.000 0.642 43 G HN 0.664 nan 8.290 nan 0.000 0.536 44 K N 0.826 121.219 120.400 -0.011 0.000 2.206 44 K HA 0.506 4.827 4.320 0.001 0.000 0.264 44 K C 0.545 177.138 176.600 -0.013 0.000 0.967 44 K CA -0.857 55.424 56.287 -0.011 0.000 0.844 44 K CB 0.694 33.186 32.500 -0.014 0.000 1.099 44 K HN 0.154 nan 8.250 nan 0.000 0.441 45 K N 2.679 123.073 120.400 -0.011 0.000 2.559 45 K HA -0.014 4.307 4.320 0.001 0.000 0.279 45 K C -0.110 176.486 176.600 -0.007 0.000 0.967 45 K CA 0.559 56.839 56.287 -0.013 0.000 1.000 45 K CB 0.307 32.798 32.500 -0.015 0.000 0.890 45 K HN 0.461 nan 8.250 nan 0.000 0.501 46 I N 5.531 126.098 120.570 -0.004 0.000 2.304 46 I HA 0.090 4.261 4.170 0.001 0.000 0.291 46 I C -1.153 174.958 176.117 -0.009 0.000 1.018 46 I CA -2.017 59.287 61.300 0.006 0.000 1.260 46 I CB 1.211 39.224 38.000 0.021 0.000 1.390 46 I HN 0.601 nan 8.210 nan 0.000 0.475 47 P HA -0.176 nan 4.420 nan 0.000 0.208 47 P C -0.068 177.218 177.300 -0.023 0.000 1.180 47 P CA 1.409 64.501 63.100 -0.012 0.000 0.935 47 P CB 0.084 31.781 31.700 -0.005 0.000 0.785 48 K N 0.374 120.760 120.400 -0.024 0.000 2.273 48 K HA 0.412 4.732 4.320 0.001 0.000 0.287 48 K C -0.830 175.729 176.600 -0.069 0.000 1.089 48 K CA -0.355 55.907 56.287 -0.041 0.000 0.909 48 K CB 1.017 33.497 32.500 -0.033 0.000 1.123 48 K HN -0.111 nan 8.250 nan 0.000 0.473 49 V N 3.599 123.460 119.914 -0.088 0.000 2.444 49 V HA 0.139 4.260 4.120 0.001 0.000 0.294 49 V C -0.229 175.760 176.094 -0.174 0.000 1.022 49 V CA -0.908 61.312 62.300 -0.134 0.000 0.850 49 V CB 1.541 33.301 31.823 -0.104 0.000 0.992 49 V HN 0.693 nan 8.190 nan 0.000 0.426 50 E N 5.356 125.366 120.200 -0.316 0.000 2.259 50 E HA 0.466 4.817 4.350 0.001 0.000 0.281 50 E C -0.691 175.740 176.600 -0.282 0.000 1.027 50 E CA -0.359 55.834 56.400 -0.345 0.000 0.838 50 E CB 1.157 30.526 29.700 -0.551 0.000 1.066 50 E HN 0.466 nan 8.360 nan 0.000 0.401 51 M N 1.788 121.333 119.600 -0.091 0.000 2.436 51 M HA 0.239 4.720 4.480 0.001 0.000 0.331 51 M C 0.233 176.584 176.300 0.084 0.000 1.135 51 M CA -0.754 54.553 55.300 0.012 0.000 0.987 51 M CB 1.727 34.332 32.600 0.009 0.000 1.687 51 M HN 0.511 nan 8.290 nan 0.000 0.445 52 S N 0.871 116.657 115.700 0.144 0.000 2.624 52 S HA 0.293 4.764 4.470 0.001 0.000 0.263 52 S C -0.205 174.449 174.600 0.090 0.000 1.287 52 S CA -0.678 57.606 58.200 0.139 0.000 0.990 52 S CB 0.816 64.119 63.200 0.172 0.000 0.950 52 S HN 0.603 nan 8.310 nan 0.000 0.561 53 D N 0.712 121.153 120.400 0.069 0.000 2.339 53 D HA 0.192 4.833 4.640 0.001 0.000 0.245 53 D C 0.208 176.520 176.300 0.020 0.000 1.115 53 D CA 0.012 54.036 54.000 0.040 0.000 0.917 53 D CB 0.756 41.575 40.800 0.032 0.000 1.192 53 D HN 0.562 nan 8.370 nan 0.000 0.428 54 M N 0.706 120.313 119.600 0.012 0.000 2.198 54 M HA 0.097 4.578 4.480 0.001 0.000 0.315 54 M C -0.203 176.045 176.300 -0.087 0.000 1.134 54 M CA 0.721 56.011 55.300 -0.018 0.000 1.171 54 M CB 0.509 33.117 32.600 0.014 0.000 1.413 54 M HN 0.266 nan 8.290 nan 0.000 0.467 55 S N 0.753 116.310 115.700 -0.238 0.000 2.615 55 S HA 0.745 5.216 4.470 0.001 0.000 0.269 55 S C -1.496 172.963 174.600 -0.235 0.000 1.161 55 S CA -0.823 57.148 58.200 -0.381 0.000 0.817 55 S CB 1.637 64.376 63.200 -0.768 0.000 1.131 55 S HN 0.642 nan 8.310 nan 0.000 0.467 56 F N -0.547 119.306 119.950 -0.162 0.000 2.643 56 F HA 0.933 5.461 4.527 0.001 0.000 0.314 56 F C -0.259 175.580 175.800 0.066 0.000 1.096 56 F CA -0.828 57.091 58.000 -0.135 0.000 0.953 56 F CB 0.900 39.656 39.000 -0.407 0.000 1.345 56 F HN 0.599 nan 8.300 nan 0.000 0.468 57 S N 0.110 115.947 115.700 0.228 0.000 2.801 57 S HA 0.439 4.909 4.470 0.001 0.000 0.312 57 S C 0.388 174.955 174.600 -0.055 0.000 1.112 57 S CA -0.917 57.308 58.200 0.041 0.000 0.943 57 S CB 1.570 64.787 63.200 0.028 0.000 1.269 57 S HN 0.723 nan 8.310 nan 0.000 0.558 58 K N 1.026 121.312 120.400 -0.191 0.000 2.160 58 K HA -0.141 4.180 4.320 0.001 0.000 0.206 58 K C 0.782 177.052 176.600 -0.549 0.000 1.047 58 K CA 1.758 57.823 56.287 -0.370 0.000 0.930 58 K CB -0.629 31.700 32.500 -0.286 0.000 0.720 58 K HN 0.725 nan 8.250 nan 0.000 0.450 59 D N -0.970 119.234 120.400 -0.327 0.000 2.324 59 D HA -0.122 4.519 4.640 0.001 0.000 0.235 59 D C -0.275 175.903 176.300 -0.204 0.000 1.095 59 D CA -0.141 53.683 54.000 -0.293 0.000 0.871 59 D CB -0.568 40.164 40.800 -0.114 0.000 0.906 59 D HN 0.514 nan 8.370 nan 0.000 0.522 60 W N -0.177 121.114 121.300 -0.015 0.000 2.062 60 W HA -0.294 4.367 4.660 0.001 0.000 0.257 60 W C 0.272 176.627 176.519 -0.274 0.000 1.024 60 W CA 0.413 57.664 57.345 -0.156 0.000 0.471 60 W CB -2.503 26.808 29.460 -0.247 0.000 2.039 60 W HN 0.193 nan 8.180 nan 0.000 1.321 61 S N 0.234 115.920 115.700 -0.022 0.000 2.632 61 S HA 0.745 5.215 4.470 0.001 0.000 0.271 61 S C -0.268 174.150 174.600 -0.304 0.000 1.260 61 S CA -0.815 57.306 58.200 -0.131 0.000 1.010 61 S CB 1.237 64.417 63.200 -0.033 0.000 0.965 61 S HN 0.072 nan 8.310 nan 0.000 0.534 62 F N 0.865 120.615 119.950 -0.333 0.000 2.380 62 F HA 0.631 5.158 4.527 0.001 0.000 0.321 62 F C 0.124 175.538 175.800 -0.644 0.000 1.103 62 F CA -0.677 56.984 58.000 -0.565 0.000 1.067 62 F CB 0.976 39.398 39.000 -0.964 0.000 1.265 62 F HN 0.791 nan 8.300 nan 0.000 0.517 63 Y N 0.157 120.376 120.300 -0.135 0.000 2.609 63 Y HA 0.814 5.365 4.550 0.001 0.000 0.336 63 Y C -1.681 174.366 175.900 0.245 0.000 1.129 63 Y CA -1.818 56.300 58.100 0.029 0.000 1.040 63 Y CB 1.561 40.004 38.460 -0.029 0.000 1.310 63 Y HN 0.617 nan 8.280 nan 0.000 0.460 64 I N 2.172 123.014 120.570 0.452 0.000 2.842 64 I HA 0.536 4.707 4.170 0.001 0.000 0.297 64 I C -2.359 173.996 176.117 0.397 0.000 1.380 64 I CA -0.971 60.542 61.300 0.354 0.000 1.018 64 I CB 2.223 40.394 38.000 0.285 0.000 1.311 64 I HN 0.826 nan 8.210 nan 0.000 0.439 65 L N 7.125 128.569 121.223 0.368 0.000 2.298 65 L HA 0.916 5.257 4.340 0.001 0.000 0.284 65 L C -0.785 176.239 176.870 0.258 0.000 1.013 65 L CA -0.050 55.008 54.840 0.364 0.000 0.824 65 L CB 1.242 43.481 42.059 0.299 0.000 1.221 65 L HN 0.665 nan 8.230 nan 0.000 0.418 66 A N 3.983 126.917 122.820 0.190 0.000 2.330 66 A HA 0.802 5.123 4.320 0.001 0.000 0.327 66 A C -1.167 176.477 177.584 0.101 0.000 1.155 66 A CA -0.319 51.780 52.037 0.103 0.000 0.803 66 A CB 0.463 19.473 19.000 0.016 0.000 1.208 66 A HN 0.999 nan 8.150 nan 0.000 0.477 67 H N -1.348 117.674 119.070 -0.079 0.000 2.985 67 H HA 0.886 5.443 4.556 0.001 0.000 0.360 67 H C -0.758 174.501 175.328 -0.115 0.000 1.221 67 H CA -0.451 55.516 56.048 -0.136 0.000 1.121 67 H CB 2.005 31.687 29.762 -0.133 0.000 1.854 67 H HN 0.588 nan 8.280 nan 0.000 0.551 68 T N 0.552 115.040 114.554 -0.109 0.000 3.012 68 T HA 0.173 4.524 4.350 0.001 0.000 0.330 68 T C -1.392 173.278 174.700 -0.049 0.000 1.321 68 T CA -0.886 61.146 62.100 -0.113 0.000 1.067 68 T CB 1.289 70.086 68.868 -0.118 0.000 1.235 68 T HN 0.752 nan 8.240 nan 0.000 0.479 69 E N 2.932 123.144 120.200 0.020 0.000 2.392 69 E HA 0.469 4.819 4.350 0.001 0.000 0.264 69 E C -0.592 176.094 176.600 0.144 0.000 1.024 69 E CA -0.114 56.337 56.400 0.084 0.000 0.903 69 E CB 0.538 30.275 29.700 0.062 0.000 0.963 69 E HN 0.459 nan 8.360 nan 0.000 0.432 70 F N -1.429 118.431 119.950 -0.149 0.000 2.693 70 F HA 0.450 4.978 4.527 0.001 0.000 0.309 70 F C -1.341 174.361 175.800 -0.163 0.000 1.129 70 F CA -1.241 56.637 58.000 -0.202 0.000 0.948 70 F CB 1.382 40.075 39.000 -0.511 0.000 1.315 70 F HN 0.082 nan 8.300 nan 0.000 0.447 71 T N 3.973 118.353 114.554 -0.289 0.000 2.833 71 T HA 0.498 4.849 4.350 0.001 0.000 0.297 71 T C -2.927 171.559 174.700 -0.356 0.000 1.015 71 T CA -1.271 60.600 62.100 -0.383 0.000 0.963 71 T CB 1.388 70.174 68.868 -0.137 0.000 0.955 71 T HN 0.385 nan 8.240 nan 0.000 0.449 72 P HA 0.247 nan 4.420 nan 0.000 0.271 72 P C -0.194 177.115 177.300 0.016 0.000 1.226 72 P CA -0.159 62.796 63.100 -0.241 0.000 0.765 72 P CB 0.331 31.907 31.700 -0.208 0.000 0.835 73 T N -1.546 113.110 114.554 0.171 0.000 2.916 73 T HA 0.251 4.602 4.350 0.001 0.000 0.292 73 T C 0.915 175.720 174.700 0.174 0.000 1.055 73 T CA -0.776 61.407 62.100 0.139 0.000 1.009 73 T CB 1.764 70.709 68.868 0.128 0.000 1.118 73 T HN 0.401 nan 8.240 nan 0.000 0.497 74 E N 0.494 120.763 120.200 0.116 0.000 2.265 74 E HA -0.156 4.194 4.350 0.001 0.000 0.196 74 E C 1.285 177.946 176.600 0.101 0.000 0.996 74 E CA 1.853 58.314 56.400 0.101 0.000 0.832 74 E CB -0.114 29.624 29.700 0.064 0.000 0.756 74 E HN 0.875 nan 8.360 nan 0.000 0.491 75 T N -2.377 112.238 114.554 0.102 0.000 2.978 75 T HA 0.073 4.424 4.350 0.001 0.000 0.248 75 T C 0.564 175.328 174.700 0.107 0.000 1.018 75 T CA -0.439 61.712 62.100 0.084 0.000 1.026 75 T CB 0.077 68.975 68.868 0.050 0.000 1.032 75 T HN -0.113 nan 8.240 nan 0.000 0.485 76 D N 3.847 124.331 120.400 0.140 0.000 2.525 76 D HA 0.190 4.831 4.640 0.001 0.000 0.235 76 D C 0.366 176.782 176.300 0.193 0.000 1.137 76 D CA 0.886 54.953 54.000 0.112 0.000 0.868 76 D CB 1.057 41.950 40.800 0.154 0.000 1.180 76 D HN 0.574 nan 8.370 nan 0.000 0.465 77 T N -0.143 114.429 114.554 0.030 0.000 2.856 77 T HA 0.627 4.978 4.350 0.001 0.000 0.283 77 T C -0.707 174.020 174.700 0.045 0.000 1.008 77 T CA -0.816 61.394 62.100 0.183 0.000 0.997 77 T CB 0.912 69.869 68.868 0.148 0.000 0.992 77 T HN 0.180 nan 8.240 nan 0.000 0.454 78 Y N 0.390 120.909 120.300 0.364 0.000 2.499 78 Y HA 0.769 5.320 4.550 0.002 0.000 0.347 78 Y C 0.251 176.285 175.900 0.224 0.000 0.987 78 Y CA -0.907 57.325 58.100 0.220 0.000 1.044 78 Y CB 2.384 40.884 38.460 0.068 0.000 1.245 78 Y HN 1.192 nan 8.280 nan 0.000 0.461 79 A N 0.589 123.518 122.820 0.182 0.000 2.564 79 A HA 0.784 5.105 4.320 0.001 0.000 0.288 79 A C -1.795 175.742 177.584 -0.078 0.000 1.164 79 A CA -0.743 51.263 52.037 -0.051 0.000 0.712 79 A CB 1.441 20.174 19.000 -0.445 0.000 1.303 79 A HN 0.810 nan 8.150 nan 0.000 0.418 80 c N 0.600 119.115 118.600 -0.141 0.000 2.381 80 c HA 0.760 5.331 4.570 0.001 0.000 0.328 80 c C -0.232 173.782 174.090 -0.128 0.000 1.190 80 c CA -0.436 55.833 56.329 -0.100 0.000 1.369 80 c CB 0.026 42.505 42.510 -0.053 0.000 2.029 80 c HN 0.852 nan 8.230 nan 0.000 0.448 81 R N 4.619 125.053 120.500 -0.110 0.000 2.387 81 R HA 0.793 5.134 4.340 0.001 0.000 0.314 81 R C -1.513 174.735 176.300 -0.086 0.000 0.958 81 R CA -0.315 55.725 56.100 -0.101 0.000 0.846 81 R CB 1.393 31.637 30.300 -0.093 0.000 1.147 81 R HN 0.600 nan 8.270 nan 0.000 0.447 82 V N 4.322 124.187 119.914 -0.083 0.000 2.495 82 V HA 0.346 4.467 4.120 0.001 0.000 0.298 82 V C -0.651 175.393 176.094 -0.082 0.000 1.031 82 V CA -0.804 61.437 62.300 -0.097 0.000 0.871 82 V CB 1.785 33.541 31.823 -0.110 0.000 0.988 82 V HN 0.590 nan 8.190 nan 0.000 0.432 83 K N 3.931 124.270 120.400 -0.101 0.000 2.339 83 K HA 0.520 4.841 4.320 0.001 0.000 0.264 83 K C -0.953 175.591 176.600 -0.093 0.000 0.986 83 K CA -0.320 55.917 56.287 -0.083 0.000 0.866 83 K CB 0.380 32.827 32.500 -0.087 0.000 1.103 83 K HN 0.834 nan 8.250 nan 0.000 0.441 84 H N 2.322 121.298 119.070 -0.156 0.000 2.930 84 H HA 0.194 4.751 4.556 0.001 0.000 0.371 84 H C -0.455 174.836 175.328 -0.060 0.000 1.169 84 H CA -0.382 55.574 56.048 -0.153 0.000 1.157 84 H CB 1.997 31.671 29.762 -0.148 0.000 1.789 84 H HN 0.620 nan 8.280 nan 0.000 0.547 85 D N 1.404 121.515 120.400 -0.482 0.000 2.311 85 D HA -0.152 4.489 4.640 0.001 0.000 0.212 85 D C 1.753 178.045 176.300 -0.015 0.000 0.972 85 D CA 1.751 55.613 54.000 -0.231 0.000 0.887 85 D CB 0.308 40.957 40.800 -0.250 0.000 0.915 85 D HN 0.498 nan 8.370 nan 0.000 0.497 86 S N -1.243 114.598 115.700 0.235 0.000 2.562 86 S HA 0.087 4.558 4.470 0.001 0.000 0.221 86 S C 0.712 175.404 174.600 0.154 0.000 0.975 86 S CA -0.085 58.264 58.200 0.248 0.000 0.918 86 S CB -0.002 63.419 63.200 0.369 0.000 0.772 86 S HN 0.065 nan 8.310 nan 0.000 0.531 87 M N 0.610 120.287 119.600 0.127 0.000 2.456 87 M HA 0.600 5.081 4.480 0.001 0.000 0.324 87 M C 1.089 177.415 176.300 0.043 0.000 1.124 87 M CA -0.450 54.895 55.300 0.075 0.000 0.959 87 M CB 2.040 34.680 32.600 0.066 0.000 1.692 87 M HN 0.120 nan 8.290 nan 0.000 0.444 88 A N 2.123 124.963 122.820 0.034 0.000 1.873 88 A HA -0.040 4.281 4.320 0.001 0.000 0.215 88 A C 0.281 177.874 177.584 0.015 0.000 1.186 88 A CA 1.451 53.501 52.037 0.022 0.000 0.616 88 A CB -0.204 18.809 19.000 0.022 0.000 0.823 88 A HN 0.823 nan 8.150 nan 0.000 0.442 89 E N -0.957 119.253 120.200 0.017 0.000 2.312 89 E HA 0.549 4.900 4.350 0.001 0.000 0.267 89 E C -2.953 173.652 176.600 0.007 0.000 0.894 89 E CA -2.789 53.617 56.400 0.010 0.000 0.773 89 E CB 0.182 29.889 29.700 0.012 0.000 1.241 89 E HN -0.038 nan 8.360 nan 0.000 0.432 90 P HA -0.052 nan 4.420 nan 0.000 0.262 90 P C -0.813 176.479 177.300 -0.013 0.000 1.182 90 P CA 0.073 63.165 63.100 -0.015 0.000 0.761 90 P CB 0.414 32.099 31.700 -0.025 0.000 0.795 91 K N 2.415 122.804 120.400 -0.020 0.000 2.227 91 K HA 0.347 4.667 4.320 0.001 0.000 0.280 91 K C -0.589 175.984 176.600 -0.045 0.000 1.041 91 K CA -0.231 56.045 56.287 -0.017 0.000 0.905 91 K CB 0.528 33.024 32.500 -0.008 0.000 1.068 91 K HN 0.349 nan 8.250 nan 0.000 0.470 92 T N 2.633 117.157 114.554 -0.051 0.000 2.855 92 T HA 0.414 4.764 4.350 0.001 0.000 0.281 92 T C -1.071 173.545 174.700 -0.140 0.000 1.007 92 T CA -0.585 61.432 62.100 -0.139 0.000 1.009 92 T CB 1.554 70.302 68.868 -0.200 0.000 0.983 92 T HN 0.282 nan 8.240 nan 0.000 0.455 93 V N 3.287 123.082 119.914 -0.198 0.000 2.638 93 V HA 0.439 4.559 4.120 0.001 0.000 0.306 93 V C -1.397 174.618 176.094 -0.131 0.000 1.052 93 V CA -0.960 61.297 62.300 -0.071 0.000 0.885 93 V CB 1.658 33.496 31.823 0.026 0.000 0.999 93 V HN 0.810 nan 8.190 nan 0.000 0.424 94 Y N 2.096 122.460 120.300 0.106 0.000 2.330 94 Y HA 0.368 4.918 4.550 0.000 0.000 0.336 94 Y C -0.014 176.005 175.900 0.198 0.000 1.036 94 Y CA -0.350 57.836 58.100 0.144 0.000 1.125 94 Y CB 1.195 39.713 38.460 0.097 0.000 1.194 94 Y HN 0.777 nan 8.280 nan 0.000 0.469 95 W N 5.680 127.123 121.300 0.238 0.000 2.322 95 W HA 0.121 4.781 4.660 0.000 0.000 0.328 95 W C -0.546 176.089 176.519 0.193 0.000 1.395 95 W CA -0.208 57.244 57.345 0.178 0.000 1.267 95 W CB 0.272 29.819 29.460 0.146 0.000 1.259 95 W HN 0.425 nan 8.180 nan 0.000 0.560 96 D N 5.752 125.849 120.400 -0.505 0.000 2.481 96 D HA 0.204 4.845 4.640 0.001 0.000 0.246 96 D C 0.992 176.757 176.300 -0.891 0.000 1.109 96 D CA -0.460 53.194 54.000 -0.578 0.000 0.845 96 D CB 1.160 41.835 40.800 -0.207 0.000 1.160 96 D HN 0.585 nan 8.370 nan 0.000 0.534 97 R N 1.850 121.714 120.500 -1.061 0.000 2.170 97 R HA -0.121 4.220 4.340 0.001 0.000 0.242 97 R C 0.173 176.352 176.300 -0.201 0.000 1.145 97 R CA 1.129 56.828 56.100 -0.668 0.000 0.984 97 R CB 0.158 30.199 30.300 -0.433 0.000 0.869 97 R HN 0.378 nan 8.270 nan 0.000 0.455 98 D N -0.580 119.719 120.400 -0.168 0.000 2.388 98 D HA 0.183 4.823 4.640 0.001 0.000 0.221 98 D C 0.247 176.528 176.300 -0.032 0.000 1.133 98 D CA 0.428 54.389 54.000 -0.064 0.000 0.831 98 D CB 0.393 41.156 40.800 -0.062 0.000 0.962 98 D HN 0.141 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.314 55.300 0.024 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411