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 1a7b_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVWGALGHGI NLNIPNFQMT DDIDEVRWER GSTLVAEFKR KXXPFLKSGA DATA SEQUENCE FEILANGDLK IKNLTRDDSG TYNVTVYSTN GTRILDKALD LRILE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.606 174.700 -0.157 0.000 1.109 5 T CA 0.000 62.006 62.100 -0.157 0.000 1.349 5 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 6 V N -1.026 118.708 119.914 -0.300 0.000 2.668 6 V HA 0.837 4.955 4.120 -0.003 0.000 0.304 6 V C -1.504 174.401 176.094 -0.316 0.000 1.071 6 V CA -1.280 60.912 62.300 -0.179 0.000 0.894 6 V CB 1.411 33.192 31.823 -0.070 0.000 1.008 6 V HN 0.998 nan 8.190 nan 0.000 0.425 7 W N 2.486 123.784 121.300 -0.003 0.000 2.349 7 W HA 0.798 5.457 4.660 -0.001 0.000 0.309 7 W C 0.642 177.149 176.519 -0.021 0.000 1.083 7 W CA -0.336 57.001 57.345 -0.012 0.000 1.224 7 W CB 2.167 31.619 29.460 -0.013 0.000 1.256 7 W HN 1.004 nan 8.180 nan 0.000 0.461 8 G N 1.583 110.480 108.800 0.162 0.000 2.530 8 G HA2 0.652 4.610 3.960 -0.003 0.000 0.316 8 G HA3 0.652 4.610 3.960 -0.003 0.000 0.316 8 G C -1.087 173.847 174.900 0.056 0.000 1.298 8 G CA -0.997 44.152 45.100 0.082 0.000 0.948 8 G HN 0.657 nan 8.290 nan 0.000 0.486 9 A N 2.768 125.582 122.820 -0.010 0.000 2.409 9 A HA 0.531 4.849 4.320 -0.003 0.000 0.267 9 A C 0.734 178.228 177.584 -0.149 0.000 1.127 9 A CA -0.389 51.577 52.037 -0.117 0.000 0.795 9 A CB 0.242 19.078 19.000 -0.272 0.000 1.061 9 A HN 0.821 nan 8.150 nan 0.000 0.502 10 L N 2.036 123.201 121.223 -0.096 0.000 2.536 10 L HA 0.138 4.477 4.340 -0.003 0.000 0.294 10 L C 1.714 178.582 176.870 -0.004 0.000 1.257 10 L CA 1.807 56.623 54.840 -0.040 0.000 0.850 10 L CB 0.307 42.355 42.059 -0.019 0.000 1.105 10 L HN 1.287 nan 8.230 nan 0.000 0.517 11 G N 0.736 109.582 108.800 0.077 0.000 2.562 11 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.241 11 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.241 11 G C 0.196 175.263 174.900 0.278 0.000 1.120 11 G CA 0.499 45.703 45.100 0.173 0.000 0.673 11 G HN 0.695 nan 8.290 nan 0.000 0.519 12 H N 1.098 120.168 119.070 -0.000 0.000 2.508 12 H HA 0.581 5.135 4.556 -0.003 0.000 0.358 12 H C 1.196 176.518 175.328 -0.010 0.000 1.212 12 H CA -0.183 55.863 56.048 -0.003 0.000 1.356 12 H CB 0.280 30.044 29.762 0.003 0.000 1.525 12 H HN 0.520 nan 8.280 nan 0.000 0.578 13 G N -0.342 108.523 108.800 0.108 0.000 2.599 13 G HA2 0.457 4.415 3.960 -0.003 0.000 0.264 13 G HA3 0.457 4.415 3.960 -0.003 0.000 0.264 13 G C -0.574 174.346 174.900 0.034 0.000 1.200 13 G CA -0.298 44.825 45.100 0.039 0.000 0.896 13 G HN 0.628 nan 8.290 nan 0.000 0.536 14 I N -0.607 119.957 120.570 -0.010 0.000 2.828 14 I HA 0.301 4.469 4.170 -0.003 0.000 0.295 14 I C -1.846 174.230 176.117 -0.068 0.000 1.459 14 I CA -1.115 60.172 61.300 -0.022 0.000 1.015 14 I CB 2.321 40.310 38.000 -0.019 0.000 1.345 14 I HN 0.379 nan 8.210 nan 0.000 0.449 15 N N 6.560 125.223 118.700 -0.061 0.000 2.407 15 N HA 0.481 5.220 4.740 -0.003 0.000 0.277 15 N C -1.364 174.088 175.510 -0.097 0.000 0.995 15 N CA -0.413 52.579 53.050 -0.096 0.000 0.903 15 N CB 2.059 40.517 38.487 -0.050 0.000 1.218 15 N HN 0.356 nan 8.380 nan 0.000 0.487 16 L N 2.734 123.833 121.223 -0.207 0.000 2.283 16 L HA 0.269 4.608 4.340 -0.003 0.000 0.287 16 L C 0.316 177.223 176.870 0.061 0.000 1.073 16 L CA -0.351 54.405 54.840 -0.140 0.000 0.822 16 L CB -0.231 41.589 42.059 -0.397 0.000 1.186 16 L HN 0.274 nan 8.230 nan 0.000 0.436 17 N N 3.694 122.477 118.700 0.139 0.000 2.525 17 N HA 0.307 5.045 4.740 -0.003 0.000 0.271 17 N C -0.202 175.468 175.510 0.266 0.000 1.194 17 N CA -0.198 52.965 53.050 0.189 0.000 0.964 17 N CB 1.039 39.602 38.487 0.126 0.000 1.126 17 N HN 0.409 nan 8.380 nan 0.000 0.452 18 I N 2.488 123.202 120.570 0.241 0.000 2.322 18 I HA 0.169 4.338 4.170 -0.003 0.000 0.292 18 I C -1.871 174.318 176.117 0.121 0.000 1.060 18 I CA -1.739 59.629 61.300 0.114 0.000 1.309 18 I CB 0.454 38.436 38.000 -0.030 0.000 1.415 18 I HN 0.167 nan 8.210 nan 0.000 0.492 19 P HA -0.107 nan 4.420 nan 0.000 0.255 19 P C -0.088 177.272 177.300 0.101 0.000 1.173 19 P CA 0.459 63.602 63.100 0.072 0.000 0.780 19 P CB 0.023 31.742 31.700 0.031 0.000 0.758 20 N N 2.813 121.580 118.700 0.112 0.000 2.586 20 N HA -0.240 4.499 4.740 -0.003 0.000 0.282 20 N C -1.457 174.174 175.510 0.201 0.000 1.171 20 N CA 0.759 53.878 53.050 0.115 0.000 0.733 20 N CB -1.279 37.254 38.487 0.076 0.000 0.910 20 N HN 0.256 nan 8.380 nan 0.000 0.548 21 F N 1.538 121.495 119.950 0.012 0.000 2.619 21 F HA 0.548 5.074 4.527 -0.002 0.000 0.308 21 F C -1.172 174.634 175.800 0.010 0.000 1.097 21 F CA -0.543 57.462 58.000 0.008 0.000 0.953 21 F CB 1.727 40.731 39.000 0.007 0.000 1.287 21 F HN 0.286 nan 8.300 nan 0.000 0.446 22 Q N 5.606 124.804 119.800 -1.002 0.000 2.275 22 Q HA 0.354 4.692 4.340 -0.003 0.000 0.266 22 Q C -1.058 174.323 176.000 -1.032 0.000 1.002 22 Q CA -1.020 54.350 55.803 -0.722 0.000 0.761 22 Q CB 2.446 30.972 28.738 -0.354 0.000 1.255 22 Q HN 0.535 nan 8.270 nan 0.000 0.446 23 M N 3.356 122.569 119.600 -0.644 0.000 2.435 23 M HA 0.082 4.560 4.480 -0.003 0.000 0.338 23 M C 0.050 176.230 176.300 -0.200 0.000 1.628 23 M CA 0.848 55.950 55.300 -0.329 0.000 1.215 23 M CB -0.453 32.104 32.600 -0.071 0.000 1.905 23 M HN 0.684 nan 8.290 nan 0.000 0.457 24 T N -0.579 113.884 114.554 -0.152 0.000 2.938 24 T HA 0.426 4.774 4.350 -0.003 0.000 0.285 24 T C 0.682 175.390 174.700 0.014 0.000 1.028 24 T CA -0.927 61.131 62.100 -0.070 0.000 1.005 24 T CB 1.456 70.276 68.868 -0.079 0.000 1.157 24 T HN 0.453 nan 8.240 nan 0.000 0.550 25 D N 0.534 120.949 120.400 0.025 0.000 2.269 25 D HA -0.025 4.613 4.640 -0.003 0.000 0.208 25 D C 1.411 177.755 176.300 0.072 0.000 0.963 25 D CA 1.197 55.232 54.000 0.058 0.000 0.864 25 D CB -0.343 40.482 40.800 0.042 0.000 0.936 25 D HN 0.855 nan 8.370 nan 0.000 0.505 26 D N -0.347 120.086 120.400 0.055 0.000 2.363 26 D HA -0.076 4.562 4.640 -0.003 0.000 0.226 26 D C 0.274 176.630 176.300 0.094 0.000 1.020 26 D CA 0.145 54.181 54.000 0.060 0.000 0.892 26 D CB 0.105 40.929 40.800 0.040 0.000 0.900 26 D HN 0.046 nan 8.370 nan 0.000 0.531 27 I N 1.771 122.421 120.570 0.135 0.000 2.291 27 I HA 0.116 4.284 4.170 -0.003 0.000 0.290 27 I C 0.577 176.846 176.117 0.253 0.000 1.050 27 I CA -0.303 61.124 61.300 0.212 0.000 1.245 27 I CB 1.004 39.182 38.000 0.297 0.000 1.405 27 I HN -0.037 nan 8.210 nan 0.000 0.478 28 D N 5.119 125.624 120.400 0.175 0.000 2.197 28 D HA -0.037 4.601 4.640 -0.003 0.000 0.212 28 D C 0.633 176.960 176.300 0.045 0.000 0.963 28 D CA 0.965 55.025 54.000 0.100 0.000 0.864 28 D CB 0.737 41.557 40.800 0.034 0.000 1.009 28 D HN 0.588 nan 8.370 nan 0.000 0.479 29 E N -0.296 119.962 120.200 0.097 0.000 2.248 29 E HA 0.506 4.854 4.350 -0.003 0.000 0.267 29 E C -1.707 174.984 176.600 0.151 0.000 0.877 29 E CA -0.871 55.574 56.400 0.076 0.000 0.759 29 E CB 2.109 31.807 29.700 -0.004 0.000 1.182 29 E HN -0.118 nan 8.360 nan 0.000 0.418 30 V N 4.937 124.987 119.914 0.226 0.000 2.443 30 V HA 0.432 4.550 4.120 -0.003 0.000 0.293 30 V C -0.426 175.704 176.094 0.060 0.000 1.021 30 V CA -0.702 61.658 62.300 0.101 0.000 0.848 30 V CB 1.489 33.423 31.823 0.184 0.000 0.998 30 V HN 0.625 nan 8.190 nan 0.000 0.424 31 R N 3.916 124.360 120.500 -0.093 0.000 2.320 31 R HA 0.378 4.716 4.340 -0.003 0.000 0.319 31 R C -1.740 174.467 176.300 -0.155 0.000 0.969 31 R CA -0.498 55.565 56.100 -0.061 0.000 0.857 31 R CB 0.985 31.246 30.300 -0.065 0.000 1.160 31 R HN 0.661 nan 8.270 nan 0.000 0.491 32 W N 3.382 124.668 121.300 -0.023 0.000 2.390 32 W HA 0.315 4.973 4.660 -0.003 0.000 0.312 32 W C -0.160 176.340 176.519 -0.031 0.000 1.123 32 W CA -0.225 57.100 57.345 -0.033 0.000 1.202 32 W CB 1.511 30.955 29.460 -0.028 0.000 1.251 32 W HN 0.395 nan 8.180 nan 0.000 0.511 33 E N 2.406 122.736 120.200 0.216 0.000 2.290 33 E HA 0.247 4.596 4.350 -0.003 0.000 0.274 33 E C -0.938 175.732 176.600 0.116 0.000 0.889 33 E CA -1.251 55.222 56.400 0.121 0.000 0.760 33 E CB 2.243 31.965 29.700 0.037 0.000 1.206 33 E HN 0.266 nan 8.360 nan 0.000 0.419 34 R N 2.505 123.055 120.500 0.082 0.000 2.230 34 R HA 0.417 4.755 4.340 -0.003 0.000 0.337 34 R C 0.537 176.853 176.300 0.026 0.000 1.063 34 R CA 0.716 56.848 56.100 0.053 0.000 0.935 34 R CB 0.132 30.451 30.300 0.032 0.000 1.121 34 R HN 0.825 nan 8.270 nan 0.000 0.486 35 G N 2.093 110.904 108.800 0.018 0.000 2.550 35 G HA2 -0.424 3.534 3.960 -0.003 0.000 0.277 35 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.277 35 G C 0.677 175.578 174.900 0.001 0.000 1.190 35 G CA 0.404 45.506 45.100 0.004 0.000 0.971 35 G HN 0.706 nan 8.290 nan 0.000 0.559 36 S N -1.092 114.606 115.700 -0.004 0.000 2.436 36 S HA 0.178 4.646 4.470 -0.003 0.000 0.228 36 S C 1.299 175.896 174.600 -0.005 0.000 1.014 36 S CA 1.853 60.049 58.200 -0.008 0.000 0.950 36 S CB -0.283 62.910 63.200 -0.011 0.000 0.784 36 S HN 1.153 nan 8.310 nan 0.000 0.504 37 T N 3.024 117.578 114.554 -0.000 0.000 2.928 37 T HA 0.241 4.589 4.350 -0.003 0.000 0.305 37 T C -0.225 174.484 174.700 0.014 0.000 1.035 37 T CA -0.122 61.979 62.100 0.002 0.000 1.145 37 T CB 0.363 69.233 68.868 0.003 0.000 0.963 37 T HN 0.327 nan 8.240 nan 0.000 0.545 38 L N 5.354 126.582 121.223 0.010 0.000 2.278 38 L HA 0.269 4.608 4.340 -0.003 0.000 0.287 38 L C 0.790 177.681 176.870 0.035 0.000 1.072 38 L CA -0.310 54.544 54.840 0.023 0.000 0.819 38 L CB 0.718 42.779 42.059 0.005 0.000 1.176 38 L HN 0.545 nan 8.230 nan 0.000 0.435 39 V N 4.820 124.776 119.914 0.069 0.000 2.490 39 V HA 0.272 4.390 4.120 -0.003 0.000 0.238 39 V C 0.729 176.864 176.094 0.069 0.000 1.056 39 V CA 0.977 63.311 62.300 0.058 0.000 1.075 39 V CB 0.538 32.396 31.823 0.059 0.000 0.746 39 V HN 0.799 nan 8.190 nan 0.000 0.479 40 A N 0.233 123.141 122.820 0.147 0.000 2.401 40 A HA 0.812 5.130 4.320 -0.003 0.000 0.310 40 A C -1.019 176.681 177.584 0.193 0.000 1.075 40 A CA -0.338 51.796 52.037 0.162 0.000 0.746 40 A CB 1.909 21.011 19.000 0.170 0.000 1.277 40 A HN 0.305 nan 8.150 nan 0.000 0.425 41 E N 0.707 121.002 120.200 0.159 0.000 2.291 41 E HA 0.591 4.939 4.350 -0.003 0.000 0.276 41 E C -2.064 174.650 176.600 0.191 0.000 0.896 41 E CA -0.335 56.149 56.400 0.139 0.000 0.774 41 E CB 1.241 30.975 29.700 0.056 0.000 1.227 41 E HN 0.649 nan 8.360 nan 0.000 0.413 42 F N 3.887 123.870 119.950 0.055 0.000 2.551 42 F HA 0.767 5.292 4.527 -0.003 0.000 0.316 42 F C -1.446 174.380 175.800 0.045 0.000 1.089 42 F CA -0.606 57.427 58.000 0.055 0.000 0.915 42 F CB 1.542 40.587 39.000 0.076 0.000 1.186 42 F HN 0.443 nan 8.300 nan 0.000 0.456 43 K N 5.609 125.356 120.400 -1.088 0.000 2.587 43 K HA 0.359 4.677 4.320 -0.003 0.000 0.256 43 K C -0.354 175.790 176.600 -0.761 0.000 0.974 43 K CA -0.599 55.208 56.287 -0.800 0.000 0.855 43 K CB 1.490 33.811 32.500 -0.298 0.000 1.292 43 K HN 0.839 nan 8.250 nan 0.000 0.444 44 R N 1.391 121.530 120.500 -0.602 0.000 2.052 44 R HA 0.108 4.446 4.340 -0.003 0.000 0.224 44 R C 0.505 176.733 176.300 -0.121 0.000 1.165 44 R CA 0.521 56.466 56.100 -0.257 0.000 0.939 44 R CB -0.175 30.087 30.300 -0.063 0.000 0.834 44 R HN 0.368 nan 8.270 nan 0.000 0.435 49 F N 1.879 121.816 119.950 -0.022 0.000 2.420 49 F HA 0.589 5.114 4.527 -0.003 0.000 0.352 49 F C -0.818 174.979 175.800 -0.004 0.000 1.108 49 F CA -0.240 57.750 58.000 -0.016 0.000 1.162 49 F CB 0.489 39.474 39.000 -0.025 0.000 1.118 49 F HN 0.137 nan 8.300 nan 0.000 0.510 50 L N 7.603 128.296 121.223 -0.885 0.000 2.381 50 L HA 0.321 4.659 4.340 -0.003 0.000 0.274 50 L C 1.036 177.381 176.870 -0.875 0.000 0.988 50 L CA -0.820 53.632 54.840 -0.648 0.000 0.824 50 L CB 1.975 43.902 42.059 -0.220 0.000 1.263 50 L HN 0.691 nan 8.230 nan 0.000 0.410 51 K N 1.640 121.658 120.400 -0.636 0.000 2.113 51 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 51 K C 0.547 177.138 176.600 -0.015 0.000 1.047 51 K CA 1.613 57.735 56.287 -0.274 0.000 0.928 51 K CB 0.271 32.730 32.500 -0.069 0.000 0.716 51 K HN 0.762 nan 8.250 nan 0.000 0.446 52 S N -4.072 111.719 115.700 0.151 0.000 2.636 52 S HA 0.357 4.825 4.470 -0.003 0.000 0.268 52 S C 0.762 175.385 174.600 0.038 0.000 1.159 52 S CA -0.544 57.707 58.200 0.085 0.000 0.815 52 S CB 0.965 64.219 63.200 0.091 0.000 1.130 52 S HN 0.083 nan 8.310 nan 0.000 0.471 53 G N 0.178 108.961 108.800 -0.028 0.000 2.535 53 G HA2 0.197 4.155 3.960 -0.003 0.000 0.218 53 G HA3 0.197 4.155 3.960 -0.003 0.000 0.218 53 G C 1.304 176.139 174.900 -0.108 0.000 1.122 53 G CA 0.775 45.845 45.100 -0.050 0.000 0.769 53 G HN 1.299 nan 8.290 nan 0.000 0.549 54 A N -0.207 122.481 122.820 -0.219 0.000 2.015 54 A HA 0.364 4.682 4.320 -0.003 0.000 0.219 54 A C 0.593 177.856 177.584 -0.535 0.000 1.163 54 A CA 0.368 52.144 52.037 -0.434 0.000 0.646 54 A CB -0.189 18.417 19.000 -0.657 0.000 0.806 54 A HN 0.215 nan 8.150 nan 0.000 0.448 55 F N -1.392 118.529 119.950 -0.049 0.000 2.497 55 F HA 0.665 5.189 4.527 -0.003 0.000 0.331 55 F C 0.322 176.084 175.800 -0.064 0.000 1.060 55 F CA -1.043 56.925 58.000 -0.054 0.000 0.989 55 F CB 1.263 40.230 39.000 -0.054 0.000 1.245 55 F HN 0.137 nan 8.300 nan 0.000 0.486 56 E N 1.472 121.765 120.200 0.155 0.000 2.406 56 E HA 0.330 4.678 4.350 -0.003 0.000 0.297 56 E C -1.950 174.678 176.600 0.047 0.000 0.917 56 E CA -0.711 55.725 56.400 0.061 0.000 0.795 56 E CB 1.959 31.672 29.700 0.023 0.000 1.285 56 E HN 0.557 nan 8.360 nan 0.000 0.400 57 I N 5.506 126.093 120.570 0.028 0.000 2.371 57 I HA 0.279 4.448 4.170 -0.003 0.000 0.290 57 I C -0.849 175.278 176.117 0.016 0.000 1.028 57 I CA -0.101 61.212 61.300 0.021 0.000 1.345 57 I CB 0.389 38.401 38.000 0.020 0.000 1.407 57 I HN 0.559 nan 8.210 nan 0.000 0.501 58 L N 7.068 128.299 121.223 0.013 0.000 2.454 58 L HA 0.446 4.784 4.340 -0.003 0.000 0.256 58 L C 1.584 178.461 176.870 0.011 0.000 1.136 58 L CA -0.462 54.384 54.840 0.009 0.000 0.804 58 L CB 0.669 42.731 42.059 0.005 0.000 1.181 58 L HN 0.726 nan 8.230 nan 0.000 0.469 59 A N 0.803 123.628 122.820 0.010 0.000 2.172 59 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 59 A C 1.294 178.885 177.584 0.012 0.000 1.154 59 A CA 1.220 53.264 52.037 0.012 0.000 0.701 59 A CB -0.686 18.320 19.000 0.011 0.000 0.789 59 A HN 0.878 nan 8.150 nan 0.000 0.465 60 N N -1.803 116.902 118.700 0.009 0.000 2.214 60 N HA 0.231 4.969 4.740 -0.003 0.000 0.214 60 N C 0.971 176.486 175.510 0.008 0.000 1.132 60 N CA 0.957 54.012 53.050 0.008 0.000 0.856 60 N CB 0.242 38.732 38.487 0.004 0.000 1.020 60 N HN 0.576 nan 8.380 nan 0.000 0.509 61 G N 0.449 109.256 108.800 0.011 0.000 2.225 61 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.254 61 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.254 61 G C -0.407 174.498 174.900 0.009 0.000 0.988 61 G CA 0.236 45.344 45.100 0.013 0.000 0.625 61 G HN 0.466 nan 8.290 nan 0.000 0.527 62 D N 0.102 120.504 120.400 0.004 0.000 2.382 62 D HA 0.476 5.115 4.640 -0.003 0.000 0.240 62 D C 0.410 176.709 176.300 -0.001 0.000 1.146 62 D CA -0.095 53.903 54.000 -0.003 0.000 0.897 62 D CB 1.255 42.050 40.800 -0.007 0.000 1.197 62 D HN 0.324 nan 8.370 nan 0.000 0.432 63 L N 1.507 122.723 121.223 -0.011 0.000 2.309 63 L HA 0.373 4.712 4.340 -0.003 0.000 0.282 63 L C -0.500 176.366 176.870 -0.008 0.000 1.036 63 L CA -0.342 54.496 54.840 -0.003 0.000 0.806 63 L CB 1.041 43.087 42.059 -0.020 0.000 1.220 63 L HN 0.237 nan 8.230 nan 0.000 0.429 64 K N 6.148 126.562 120.400 0.024 0.000 2.507 64 K HA 0.492 4.810 4.320 -0.003 0.000 0.253 64 K C -1.265 175.346 176.600 0.019 0.000 0.969 64 K CA -0.450 55.840 56.287 0.005 0.000 0.908 64 K CB 0.670 33.169 32.500 -0.003 0.000 1.127 64 K HN 0.686 nan 8.250 nan 0.000 0.437 65 I N 4.752 125.312 120.570 -0.017 0.000 2.371 65 I HA 0.068 4.237 4.170 -0.003 0.000 0.290 65 I C 1.078 177.131 176.117 -0.107 0.000 1.028 65 I CA -0.540 60.712 61.300 -0.082 0.000 1.345 65 I CB 1.333 39.284 38.000 -0.081 0.000 1.407 65 I HN 0.596 nan 8.210 nan 0.000 0.501 66 K N 4.524 124.836 120.400 -0.146 0.000 1.973 66 K HA -0.024 4.294 4.320 -0.003 0.000 0.212 66 K C 0.026 176.569 176.600 -0.094 0.000 1.047 66 K CA 1.672 57.894 56.287 -0.109 0.000 0.937 66 K CB -0.013 32.417 32.500 -0.116 0.000 0.721 66 K HN 0.606 nan 8.250 nan 0.000 0.440 67 N N 0.305 118.938 118.700 -0.112 0.000 2.314 67 N HA 0.175 4.914 4.740 -0.003 0.000 0.294 67 N C -1.374 174.086 175.510 -0.084 0.000 1.029 67 N CA -0.714 52.287 53.050 -0.082 0.000 0.845 67 N CB 1.521 39.964 38.487 -0.074 0.000 1.321 67 N HN -0.122 nan 8.380 nan 0.000 0.481 68 L N 1.503 122.693 121.223 -0.056 0.000 2.476 68 L HA 0.401 4.740 4.340 -0.003 0.000 0.264 68 L C 0.536 177.388 176.870 -0.030 0.000 1.224 68 L CA 0.884 55.700 54.840 -0.039 0.000 0.821 68 L CB 0.731 42.777 42.059 -0.022 0.000 1.101 68 L HN 0.658 nan 8.230 nan 0.000 0.488 69 T N 1.360 115.908 114.554 -0.010 0.000 2.932 69 T HA 0.301 4.649 4.350 -0.003 0.000 0.318 69 T C 0.864 175.577 174.700 0.021 0.000 1.265 69 T CA -0.692 61.407 62.100 -0.001 0.000 1.036 69 T CB 1.803 70.665 68.868 -0.009 0.000 1.209 69 T HN 0.396 nan 8.240 nan 0.000 0.484 70 R N 0.838 121.350 120.500 0.019 0.000 2.127 70 R HA -0.064 4.274 4.340 -0.003 0.000 0.238 70 R C 1.275 177.599 176.300 0.041 0.000 1.134 70 R CA 1.563 57.679 56.100 0.027 0.000 0.975 70 R CB -0.225 30.086 30.300 0.019 0.000 0.865 70 R HN 0.526 nan 8.270 nan 0.000 0.447 71 D N 0.220 120.645 120.400 0.041 0.000 2.144 71 D HA -0.109 4.529 4.640 -0.003 0.000 0.200 71 D C 0.913 177.269 176.300 0.094 0.000 0.978 71 D CA 1.054 55.087 54.000 0.054 0.000 0.833 71 D CB -0.295 40.533 40.800 0.046 0.000 0.961 71 D HN 0.106 nan 8.370 nan 0.000 0.470 72 D N 0.346 120.813 120.400 0.111 0.000 2.403 72 D HA -0.050 4.588 4.640 -0.003 0.000 0.227 72 D C 0.513 176.974 176.300 0.268 0.000 0.995 72 D CA 0.288 54.410 54.000 0.204 0.000 0.928 72 D CB -0.263 40.614 40.800 0.128 0.000 0.887 72 D HN 0.201 nan 8.370 nan 0.000 0.529 73 S N -0.984 114.818 115.700 0.171 0.000 2.645 73 S HA 0.636 5.104 4.470 -0.003 0.000 0.266 73 S C 0.764 175.453 174.600 0.149 0.000 1.258 73 S CA 0.052 58.353 58.200 0.170 0.000 0.990 73 S CB 2.084 65.340 63.200 0.093 0.000 0.967 73 S HN 0.339 nan 8.310 nan 0.000 0.556 74 G N -0.084 108.797 108.800 0.135 0.000 2.373 74 G HA2 0.165 4.123 3.960 -0.003 0.000 0.634 74 G HA3 0.165 4.123 3.960 -0.003 0.000 0.634 74 G C -0.744 174.188 174.900 0.054 0.000 1.267 74 G CA -0.518 44.604 45.100 0.037 0.000 1.008 74 G HN 1.069 nan 8.290 nan 0.000 0.497 75 T N 0.899 115.419 114.554 -0.057 0.000 2.806 75 T HA 0.622 4.970 4.350 -0.003 0.000 0.290 75 T C -0.740 173.851 174.700 -0.182 0.000 0.966 75 T CA 0.198 62.289 62.100 -0.015 0.000 1.060 75 T CB 0.988 69.849 68.868 -0.011 0.000 0.927 75 T HN 0.457 nan 8.240 nan 0.000 0.485 76 Y N 1.709 122.015 120.300 0.009 0.000 2.457 76 Y HA 0.476 5.024 4.550 -0.003 0.000 0.333 76 Y C 0.528 176.425 175.900 -0.004 0.000 1.119 76 Y CA -1.224 56.876 58.100 0.000 0.000 1.143 76 Y CB 1.502 39.965 38.460 0.006 0.000 1.230 76 Y HN 0.584 nan 8.280 nan 0.000 0.469 77 N N 0.452 119.219 118.700 0.112 0.000 2.448 77 N HA 0.505 5.243 4.740 -0.003 0.000 0.279 77 N C -1.798 173.747 175.510 0.058 0.000 1.025 77 N CA -0.530 52.557 53.050 0.062 0.000 0.898 77 N CB 1.660 40.160 38.487 0.022 0.000 1.303 77 N HN 0.235 nan 8.380 nan 0.000 0.495 78 V N 1.063 121.002 119.914 0.041 0.000 2.465 78 V HA 0.582 4.701 4.120 -0.003 0.000 0.279 78 V C 0.043 176.125 176.094 -0.021 0.000 1.045 78 V CA -0.322 61.989 62.300 0.019 0.000 0.938 78 V CB 1.126 32.954 31.823 0.008 0.000 0.986 78 V HN 0.597 nan 8.190 nan 0.000 0.467 79 T N 3.756 118.289 114.554 -0.036 0.000 3.031 79 T HA 0.552 4.900 4.350 -0.003 0.000 0.305 79 T C -0.444 174.125 174.700 -0.218 0.000 0.985 79 T CA -0.437 61.574 62.100 -0.148 0.000 1.008 79 T CB 1.612 70.425 68.868 -0.092 0.000 1.005 79 T HN 0.409 nan 8.240 nan 0.000 0.444 80 V N 3.304 123.019 119.914 -0.332 0.000 2.732 80 V HA 0.641 4.759 4.120 -0.003 0.000 0.310 80 V C -1.228 174.565 176.094 -0.502 0.000 1.053 80 V CA -0.828 61.324 62.300 -0.246 0.000 0.957 80 V CB 1.376 33.129 31.823 -0.117 0.000 1.018 80 V HN 0.844 nan 8.190 nan 0.000 0.452 81 Y N 0.811 121.116 120.300 0.009 0.000 2.421 81 Y HA 0.469 5.017 4.550 -0.003 0.000 0.339 81 Y C 0.527 176.432 175.900 0.009 0.000 0.996 81 Y CA -0.684 57.420 58.100 0.007 0.000 1.046 81 Y CB 2.133 40.597 38.460 0.006 0.000 1.226 81 Y HN 0.731 nan 8.280 nan 0.000 0.445 82 S N -0.414 115.373 115.700 0.146 0.000 2.600 82 S HA 0.013 4.481 4.470 -0.003 0.000 0.265 82 S C 1.409 176.061 174.600 0.087 0.000 1.325 82 S CA 0.096 58.349 58.200 0.089 0.000 1.002 82 S CB 1.328 64.563 63.200 0.058 0.000 0.921 82 S HN 0.853 nan 8.310 nan 0.000 0.554 83 T N 0.915 115.504 114.554 0.059 0.000 2.778 83 T HA -0.197 4.151 4.350 -0.003 0.000 0.269 83 T C 1.649 176.374 174.700 0.042 0.000 1.050 83 T CA 2.006 64.134 62.100 0.048 0.000 1.137 83 T CB -1.104 67.786 68.868 0.037 0.000 0.860 83 T HN 0.811 nan 8.240 nan 0.000 0.468 84 N N -0.244 118.481 118.700 0.043 0.000 2.424 84 N HA 0.158 4.896 4.740 -0.003 0.000 0.178 84 N C 1.594 177.127 175.510 0.039 0.000 1.060 84 N CA 1.176 54.247 53.050 0.035 0.000 0.901 84 N CB 0.117 38.622 38.487 0.030 0.000 0.979 84 N HN 0.575 nan 8.380 nan 0.000 0.451 85 G N -0.205 108.633 108.800 0.063 0.000 2.229 85 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.189 85 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.189 85 G C -0.062 174.924 174.900 0.143 0.000 1.000 85 G CA 0.048 45.192 45.100 0.072 0.000 0.663 85 G HN 0.379 nan 8.290 nan 0.000 0.493 86 T N 1.701 116.328 114.554 0.123 0.000 2.888 86 T HA 0.305 4.653 4.350 -0.003 0.000 0.301 86 T C 0.780 175.572 174.700 0.153 0.000 1.001 86 T CA 0.088 62.258 62.100 0.117 0.000 1.147 86 T CB 1.182 70.085 68.868 0.059 0.000 0.931 86 T HN 0.356 nan 8.240 nan 0.000 0.541 87 R N 4.326 124.902 120.500 0.128 0.000 3.268 87 R HA 0.154 4.492 4.340 -0.003 0.000 0.217 87 R C 0.262 176.481 176.300 -0.135 0.000 1.568 87 R CA -0.328 55.727 56.100 -0.075 0.000 1.322 87 R CB -0.763 29.527 30.300 -0.016 0.000 1.280 87 R HN 0.681 nan 8.270 nan 0.000 0.667 88 I N 1.450 121.945 120.570 -0.126 0.000 2.416 88 I HA 0.257 4.425 4.170 -0.003 0.000 0.288 88 I C -0.055 175.978 176.117 -0.140 0.000 1.051 88 I CA -0.571 60.674 61.300 -0.092 0.000 1.375 88 I CB 0.770 38.740 38.000 -0.049 0.000 1.407 88 I HN 0.553 nan 8.210 nan 0.000 0.516 89 L N 4.700 125.859 121.223 -0.107 0.000 0.735 89 L HA -0.172 4.166 4.340 -0.003 0.000 0.364 89 L C -1.544 175.239 176.870 -0.145 0.000 1.004 89 L CA 0.671 55.448 54.840 -0.104 0.000 1.222 89 L CB -0.042 41.966 42.059 -0.086 0.000 0.325 89 L HN 1.129 nan 8.230 nan 0.000 0.197 90 D N 4.074 124.416 120.400 -0.096 0.000 2.445 90 D HA 0.464 5.102 4.640 -0.003 0.000 0.236 90 D C -1.086 175.189 176.300 -0.043 0.000 1.315 90 D CA -0.483 53.466 54.000 -0.085 0.000 0.924 90 D CB 0.803 41.556 40.800 -0.078 0.000 1.447 90 D HN 0.428 nan 8.370 nan 0.000 0.532 91 K N 0.819 121.200 120.400 -0.030 0.000 2.238 91 K HA 0.983 5.301 4.320 -0.003 0.000 0.239 91 K C -0.889 175.717 176.600 0.010 0.000 0.987 91 K CA -0.879 55.402 56.287 -0.009 0.000 0.857 91 K CB 2.050 34.545 32.500 -0.008 0.000 1.154 91 K HN 0.322 nan 8.250 nan 0.000 0.439 92 A N 1.486 124.318 122.820 0.019 0.000 2.386 92 A HA 0.779 5.097 4.320 -0.003 0.000 0.311 92 A C -1.701 175.913 177.584 0.050 0.000 1.068 92 A CA -0.564 51.496 52.037 0.037 0.000 0.743 92 A CB 0.600 19.615 19.000 0.025 0.000 1.258 92 A HN 0.376 nan 8.150 nan 0.000 0.429 93 L N 1.149 122.424 121.223 0.086 0.000 2.381 93 L HA 0.475 4.813 4.340 -0.003 0.000 0.268 93 L C -1.027 175.922 176.870 0.131 0.000 0.997 93 L CA -0.036 54.858 54.840 0.091 0.000 0.818 93 L CB 2.215 44.324 42.059 0.083 0.000 1.310 93 L HN 0.712 nan 8.230 nan 0.000 0.416 94 D N 2.709 123.167 120.400 0.096 0.000 2.485 94 D HA 0.344 4.982 4.640 -0.003 0.000 0.229 94 D C -0.363 176.002 176.300 0.108 0.000 1.101 94 D CA -0.142 53.921 54.000 0.104 0.000 0.906 94 D CB 0.865 41.702 40.800 0.061 0.000 1.019 94 D HN 0.314 nan 8.370 nan 0.000 0.516 95 L N 3.446 124.776 121.223 0.178 0.000 2.456 95 L HA 0.247 4.585 4.340 -0.003 0.000 0.277 95 L C -0.238 176.699 176.870 0.110 0.000 1.124 95 L CA -0.000 54.919 54.840 0.133 0.000 0.880 95 L CB -0.040 42.126 42.059 0.179 0.000 1.192 95 L HN 0.193 nan 8.230 nan 0.000 0.463 96 R N 4.966 125.504 120.500 0.063 0.000 2.534 96 R HA 0.405 4.743 4.340 -0.003 0.000 0.301 96 R C -0.638 175.683 176.300 0.034 0.000 0.961 96 R CA -0.976 55.154 56.100 0.049 0.000 0.871 96 R CB 1.715 32.037 30.300 0.036 0.000 1.170 96 R HN 0.534 nan 8.270 nan 0.000 0.446 97 I N 0.216 120.806 120.570 0.033 0.000 2.496 97 I HA 0.244 4.412 4.170 -0.003 0.000 0.285 97 I C 0.044 176.169 176.117 0.014 0.000 1.080 97 I CA -0.526 60.786 61.300 0.020 0.000 1.404 97 I CB 0.234 38.246 38.000 0.020 0.000 1.403 97 I HN 0.251 nan 8.210 nan 0.000 0.539 98 L N 6.371 127.598 121.223 0.008 0.000 2.331 98 L HA 0.429 4.767 4.340 -0.003 0.000 0.278 98 L C 0.197 177.070 176.870 0.004 0.000 1.106 98 L CA 0.535 55.379 54.840 0.005 0.000 0.824 98 L CB 0.188 42.249 42.059 0.002 0.000 1.142 98 L HN 0.794 nan 8.230 nan 0.000 0.443 99 E N 0.000 120.203 120.200 0.004 0.000 2.725 99 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 99 E CA 0.000 56.402 56.400 0.003 0.000 0.976 99 E CB 0.000 29.703 29.700 0.004 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440