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 1kx5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGRGKGGKGL GKGGAKRHRK VLRDNIQGIT KPAIRRLARR GGVKRISGLI DATA SEQUENCE YEETRGVLKV FLENVIRDAV TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF DATA SEQUENCE GG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 G N 1.942 110.744 108.800 0.003 0.000 2.552 2 G HA2 0.029 3.989 3.960 0.000 0.000 0.216 2 G HA3 0.029 3.989 3.960 0.000 0.000 0.216 2 G C 0.398 175.299 174.900 0.003 0.000 1.240 2 G CA 0.609 45.711 45.100 0.003 0.000 0.796 2 G HN 0.731 nan 8.290 nan 0.000 0.568 3 R N -1.695 118.807 120.500 0.002 0.000 3.169 3 R HA -0.102 4.238 4.340 0.000 0.000 0.589 3 R C 1.128 177.429 176.300 0.001 0.000 0.903 3 R CA 0.509 56.610 56.100 0.002 0.000 1.755 3 R CB -1.212 29.089 30.300 0.002 0.000 1.999 3 R HN 1.661 nan 8.270 nan 0.000 0.586 4 G N 1.104 109.905 108.800 0.001 0.000 2.531 4 G HA2 -0.358 3.602 3.960 0.000 0.000 0.477 4 G HA3 -0.358 3.602 3.960 0.000 0.000 0.477 4 G C 0.210 175.110 174.900 0.001 0.000 1.342 4 G CA 1.238 46.339 45.100 0.001 0.000 0.911 4 G HN 0.981 nan 8.290 nan 0.000 0.532 5 K N -2.100 118.300 120.400 0.000 0.000 2.598 5 K HA 0.503 4.823 4.320 0.000 0.000 0.169 5 K C 0.382 176.982 176.600 -0.000 0.000 1.370 5 K CA 0.520 56.807 56.287 0.000 0.000 1.121 5 K CB 0.214 32.714 32.500 0.000 0.000 1.178 5 K HN 2.416 nan 8.250 nan 0.000 0.536 6 G N -0.040 108.759 108.800 -0.001 0.000 2.344 6 G HA2 0.389 4.349 3.960 0.000 0.000 0.252 6 G HA3 0.389 4.349 3.960 0.000 0.000 0.252 6 G C -0.162 174.737 174.900 -0.001 0.000 1.415 6 G CA -0.293 44.806 45.100 -0.001 0.000 1.224 6 G HN 0.934 nan 8.290 nan 0.000 0.616 7 G N 1.133 109.932 108.800 -0.001 0.000 2.380 7 G HA2 0.582 4.542 3.960 0.000 0.000 0.250 7 G HA3 0.582 4.542 3.960 0.000 0.000 0.250 7 G C -0.028 174.871 174.900 -0.001 0.000 1.578 7 G CA 0.294 45.394 45.100 -0.001 0.000 0.974 7 G HN 1.697 nan 8.290 nan 0.000 0.680 8 K N 0.060 120.459 120.400 -0.001 0.000 1.970 8 K HA 0.051 4.371 4.320 0.000 0.000 0.407 8 K C 1.515 178.115 176.600 -0.001 0.000 1.724 8 K CA 2.361 58.648 56.287 -0.001 0.000 0.807 8 K CB -0.814 31.686 32.500 -0.001 0.000 1.153 8 K HN 2.901 nan 8.250 nan 0.000 0.789 9 G N -0.979 107.820 108.800 -0.000 0.000 2.622 9 G HA2 -0.081 3.879 3.960 0.000 0.000 0.272 9 G HA3 -0.081 3.879 3.960 0.000 0.000 0.272 9 G C -0.645 174.255 174.900 0.000 0.000 1.308 9 G CA 0.650 45.750 45.100 -0.000 0.000 0.919 9 G HN 1.528 nan 8.290 nan 0.000 0.565 10 L N -4.001 117.222 121.223 0.001 0.000 2.445 10 L HA 0.870 5.210 4.340 0.000 0.000 0.262 10 L C 1.150 178.021 176.870 0.002 0.000 0.974 10 L CA 0.170 55.011 54.840 0.001 0.000 0.822 10 L CB 1.329 43.389 42.059 0.001 0.000 1.339 10 L HN 2.664 nan 8.230 nan 0.000 0.409 11 G N 0.276 109.078 108.800 0.003 0.000 2.225 11 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 11 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 11 G C 0.413 175.316 174.900 0.005 0.000 0.988 11 G CA 0.376 45.479 45.100 0.005 0.000 0.625 11 G HN 0.778 nan 8.290 nan 0.000 0.527 12 K N 1.002 121.404 120.400 0.003 0.000 2.276 12 K HA 0.447 4.768 4.320 0.000 0.000 0.259 12 K C 1.343 177.945 176.600 0.003 0.000 1.001 12 K CA -0.133 56.156 56.287 0.002 0.000 0.927 12 K CB 0.157 32.657 32.500 0.001 0.000 0.969 12 K HN 0.622 nan 8.250 nan 0.000 0.490 13 G N 0.198 108.999 108.800 0.002 0.000 2.382 13 G HA2 0.146 4.106 3.960 0.000 0.000 0.239 13 G HA3 0.146 4.106 3.960 0.000 0.000 0.239 13 G C 0.696 175.596 174.900 0.001 0.000 0.948 13 G CA 0.306 45.406 45.100 0.001 0.000 0.908 13 G HN 0.903 nan 8.290 nan 0.000 0.415 14 G N 0.134 108.935 108.800 0.001 0.000 2.452 14 G HA2 0.331 4.291 3.960 0.000 0.000 0.275 14 G HA3 0.331 4.291 3.960 0.000 0.000 0.275 14 G C 0.253 175.157 174.900 0.006 0.000 1.131 14 G CA 0.574 45.675 45.100 0.001 0.000 1.031 14 G HN 2.308 nan 8.290 nan 0.000 0.511 15 A N 0.517 123.344 122.820 0.011 0.000 3.370 15 A HA 0.674 4.994 4.320 0.000 0.000 0.295 15 A C 0.393 177.995 177.584 0.031 0.000 1.030 15 A CA -0.278 51.769 52.037 0.017 0.000 0.883 15 A CB 0.555 19.563 19.000 0.014 0.000 1.191 15 A HN 0.411 nan 8.150 nan 0.000 0.507 16 K N -0.045 120.378 120.400 0.040 0.000 2.132 16 K HA 0.758 5.078 4.320 0.000 0.000 0.241 16 K C -0.158 176.499 176.600 0.095 0.000 1.000 16 K CA -0.930 55.403 56.287 0.076 0.000 0.911 16 K CB 1.013 33.550 32.500 0.063 0.000 1.093 16 K HN 0.193 nan 8.250 nan 0.000 0.460 17 R N 1.651 122.267 120.500 0.194 0.000 2.994 17 R HA 0.254 4.594 4.340 0.000 0.000 0.219 17 R C -2.021 174.237 176.300 -0.069 0.000 1.645 17 R CA -0.278 55.863 56.100 0.068 0.000 1.362 17 R CB -0.348 29.931 30.300 -0.035 0.000 1.572 17 R HN 0.792 nan 8.270 nan 0.000 0.659 18 H N -0.729 118.340 119.070 -0.001 0.000 2.948 18 H HA 0.654 5.210 4.556 0.000 0.000 0.315 18 H C -1.126 174.202 175.328 -0.000 0.000 1.360 18 H CA -0.886 55.162 56.048 -0.000 0.000 1.125 18 H CB 1.215 30.977 29.762 -0.000 0.000 1.844 18 H HN -0.025 nan 8.280 nan 0.000 0.529 19 R N 1.773 122.352 120.500 0.132 0.000 2.734 19 R HA 0.402 4.742 4.340 0.000 0.000 0.268 19 R C -0.659 175.676 176.300 0.058 0.000 1.785 19 R CA -0.784 55.358 56.100 0.071 0.000 1.461 19 R CB -0.800 29.523 30.300 0.038 0.000 1.308 19 R HN 0.684 nan 8.270 nan 0.000 0.586 20 K N 0.418 120.850 120.400 0.053 0.000 2.768 20 K HA -0.225 4.095 4.320 0.000 0.000 0.347 20 K C -0.565 176.055 176.600 0.033 0.000 1.714 20 K CA 1.770 58.077 56.287 0.033 0.000 0.617 20 K CB -1.362 31.153 32.500 0.026 0.000 0.986 20 K HN 0.492 nan 8.250 nan 0.000 0.668 21 V N -0.960 118.969 119.914 0.025 0.000 5.961 21 V HA -0.171 3.949 4.120 0.000 0.000 0.311 21 V C -0.236 175.866 176.094 0.014 0.000 0.552 21 V CA 1.158 63.471 62.300 0.022 0.000 0.641 21 V CB -1.778 30.064 31.823 0.032 0.000 0.286 21 V HN 1.254 nan 8.190 nan 0.000 0.939 22 L N -0.225 121.003 121.223 0.009 0.000 2.482 22 L HA -0.090 4.250 4.340 0.000 0.000 0.708 22 L C 0.106 176.972 176.870 -0.007 0.000 1.107 22 L CA 1.612 56.452 54.840 0.001 0.000 1.400 22 L CB -0.416 41.642 42.059 -0.002 0.000 2.125 22 L HN 0.614 nan 8.230 nan 0.000 0.965 23 R N 1.580 122.078 120.500 -0.004 0.000 2.949 23 R HA 0.315 4.655 4.340 0.000 0.000 0.092 23 R C 0.557 176.854 176.300 -0.004 0.000 0.509 23 R CA 0.224 56.318 56.100 -0.011 0.000 0.303 23 R CB -0.628 29.667 30.300 -0.009 0.000 0.347 23 R HN 0.322 nan 8.270 nan 0.000 0.316 24 D N 1.174 121.574 120.400 -0.000 0.000 2.251 24 D HA -0.126 4.514 4.640 0.000 0.000 0.215 24 D C 0.680 176.984 176.300 0.007 0.000 1.047 24 D CA 1.996 55.997 54.000 0.003 0.000 0.920 24 D CB -0.276 40.527 40.800 0.005 0.000 1.186 24 D HN 0.317 nan 8.370 nan 0.000 0.482 25 N N -1.407 117.298 118.700 0.010 0.000 3.267 25 N HA -0.283 4.457 4.740 0.000 0.000 0.194 25 N C 1.093 176.612 175.510 0.015 0.000 0.368 25 N CA 1.718 54.776 53.050 0.012 0.000 2.017 25 N CB -1.480 37.014 38.487 0.012 0.000 1.401 25 N HN 0.260 nan 8.380 nan 0.000 0.383 26 I N 1.760 122.340 120.570 0.016 0.000 2.493 26 I HA -0.077 4.093 4.170 0.000 0.000 0.254 26 I C 1.834 177.963 176.117 0.020 0.000 1.160 26 I CA 1.652 62.965 61.300 0.021 0.000 1.445 26 I CB -0.312 37.702 38.000 0.023 0.000 1.086 26 I HN 0.283 nan 8.210 nan 0.000 0.433 27 Q N 0.295 120.104 119.800 0.015 0.000 2.436 27 Q HA 0.080 4.420 4.340 0.000 0.000 0.209 27 Q C 2.060 178.064 176.000 0.007 0.000 0.965 27 Q CA 1.003 56.813 55.803 0.012 0.000 0.910 27 Q CB -0.468 28.275 28.738 0.007 0.000 0.980 27 Q HN 0.622 nan 8.270 nan 0.000 0.491 28 G N -0.090 108.716 108.800 0.009 0.000 2.650 28 G HA2 -0.040 3.921 3.960 0.000 0.000 0.214 28 G HA3 -0.040 3.921 3.960 0.000 0.000 0.214 28 G C 0.667 175.571 174.900 0.007 0.000 1.136 28 G CA -0.169 44.935 45.100 0.007 0.000 0.789 28 G HN 0.155 nan 8.290 nan 0.000 0.536 29 I N 3.383 123.960 120.570 0.013 0.000 2.329 29 I HA 0.142 4.312 4.170 0.000 0.000 0.295 29 I C 1.107 177.231 176.117 0.011 0.000 1.109 29 I CA -0.638 60.671 61.300 0.015 0.000 1.297 29 I CB -0.629 37.386 38.000 0.025 0.000 1.433 29 I HN -0.007 nan 8.210 nan 0.000 0.509 30 T N 2.284 116.836 114.554 -0.005 0.000 2.813 30 T HA 0.144 4.494 4.350 0.000 0.000 0.297 30 T C 1.268 175.933 174.700 -0.058 0.000 1.036 30 T CA -0.549 61.531 62.100 -0.034 0.000 1.044 30 T CB 1.635 70.478 68.868 -0.042 0.000 0.993 30 T HN 0.677 nan 8.240 nan 0.000 0.535 31 K N 1.305 121.605 120.400 -0.167 0.000 2.063 31 K HA -0.076 4.244 4.320 0.000 0.000 0.208 31 K C -0.675 175.794 176.600 -0.217 0.000 1.048 31 K CA 1.331 57.379 56.287 -0.399 0.000 0.928 31 K CB -1.157 30.911 32.500 -0.721 0.000 0.713 31 K HN 0.516 nan 8.250 nan 0.000 0.442 32 P HA -0.124 nan 4.420 nan 0.000 0.217 32 P C 1.073 178.366 177.300 -0.013 0.000 1.150 32 P CA 1.784 64.847 63.100 -0.063 0.000 0.832 32 P CB -0.053 31.614 31.700 -0.055 0.000 0.787 33 A N -0.073 122.742 122.820 -0.008 0.000 1.930 33 A HA -0.116 4.204 4.320 0.000 0.000 0.217 33 A C 2.345 179.951 177.584 0.035 0.000 1.175 33 A CA 1.187 53.230 52.037 0.011 0.000 0.627 33 A CB -1.503 17.502 19.000 0.008 0.000 0.815 33 A HN 0.108 nan 8.150 nan 0.000 0.443 34 I N -0.763 119.848 120.570 0.069 0.000 2.252 34 I HA -0.244 3.926 4.170 0.000 0.000 0.245 34 I C 2.669 178.866 176.117 0.133 0.000 1.102 34 I CA 1.653 63.026 61.300 0.121 0.000 1.385 34 I CB -0.293 37.854 38.000 0.245 0.000 1.064 34 I HN 0.414 nan 8.210 nan 0.000 0.414 35 R N 1.367 121.966 120.500 0.166 0.000 2.081 35 R HA -0.172 4.168 4.340 0.000 0.000 0.235 35 R C 2.416 178.755 176.300 0.066 0.000 1.131 35 R CA 1.473 57.658 56.100 0.141 0.000 0.960 35 R CB -0.174 30.198 30.300 0.119 0.000 0.856 35 R HN 0.257 nan 8.270 nan 0.000 0.436 36 R N 0.346 120.872 120.500 0.043 0.000 2.073 36 R HA -0.097 4.243 4.340 0.000 0.000 0.234 36 R C 2.478 178.788 176.300 0.017 0.000 1.134 36 R CA 1.737 57.851 56.100 0.023 0.000 0.952 36 R CB -0.471 29.838 30.300 0.014 0.000 0.850 36 R HN 0.271 nan 8.270 nan 0.000 0.433 37 L N 0.221 121.453 121.223 0.016 0.000 2.012 37 L HA -0.219 4.121 4.340 0.000 0.000 0.210 37 L C 2.714 179.582 176.870 -0.002 0.000 1.073 37 L CA 1.467 56.307 54.840 0.000 0.000 0.748 37 L CB -0.629 41.427 42.059 -0.006 0.000 0.891 37 L HN 0.266 nan 8.230 nan 0.000 0.431 38 A N -0.416 122.409 122.820 0.008 0.000 1.933 38 A HA -0.182 4.138 4.320 0.000 0.000 0.218 38 A C 2.375 179.960 177.584 0.001 0.000 1.175 38 A CA 1.284 53.320 52.037 -0.001 0.000 0.628 38 A CB -0.386 18.616 19.000 0.004 0.000 0.814 38 A HN 0.260 nan 8.150 nan 0.000 0.444 39 R N -0.566 119.939 120.500 0.009 0.000 2.081 39 R HA -0.106 4.234 4.340 0.000 0.000 0.235 39 R C 2.301 178.602 176.300 0.001 0.000 1.131 39 R CA 1.606 57.710 56.100 0.007 0.000 0.960 39 R CB -0.690 29.617 30.300 0.012 0.000 0.856 39 R HN 0.681 nan 8.270 nan 0.000 0.436 40 R N 0.353 120.853 120.500 -0.001 0.000 2.152 40 R HA -0.070 4.270 4.340 0.000 0.000 0.232 40 R C 1.815 178.109 176.300 -0.009 0.000 1.117 40 R CA 1.509 57.606 56.100 -0.004 0.000 0.981 40 R CB -0.368 29.929 30.300 -0.006 0.000 0.870 40 R HN 0.268 nan 8.270 nan 0.000 0.451 41 G N -1.226 107.567 108.800 -0.012 0.000 3.026 41 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 41 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 41 G C 0.792 175.684 174.900 -0.014 0.000 1.169 41 G CA 0.291 45.381 45.100 -0.017 0.000 0.788 41 G HN 0.534 nan 8.290 nan 0.000 0.533 42 G N -1.152 107.643 108.800 -0.009 0.000 2.143 42 G HA2 -0.255 3.705 3.960 0.000 0.000 0.249 42 G HA3 -0.255 3.705 3.960 0.000 0.000 0.249 42 G C 0.266 175.162 174.900 -0.007 0.000 0.981 42 G CA 0.125 45.221 45.100 -0.007 0.000 0.665 42 G HN 0.674 nan 8.290 nan 0.000 0.528 43 V N 0.792 120.701 119.914 -0.008 0.000 2.488 43 V HA 0.359 4.479 4.120 0.000 0.000 0.277 43 V C 1.527 177.620 176.094 -0.002 0.000 1.046 43 V CA 1.036 63.331 62.300 -0.009 0.000 0.986 43 V CB 1.572 33.387 31.823 -0.015 0.000 0.989 43 V HN 0.411 nan 8.190 nan 0.000 0.475 44 K N 4.016 124.415 120.400 -0.002 0.000 2.276 44 K HA 0.223 4.543 4.320 0.000 0.000 0.198 44 K C 0.918 177.522 176.600 0.006 0.000 1.052 44 K CA 0.244 56.532 56.287 0.003 0.000 0.984 44 K CB 0.433 32.933 32.500 0.001 0.000 0.836 44 K HN 0.600 nan 8.250 nan 0.000 0.490 45 R N 0.666 121.166 120.500 0.001 0.000 2.621 45 R HA 0.441 4.781 4.340 0.000 0.000 0.284 45 R C -1.602 174.693 176.300 -0.009 0.000 0.998 45 R CA -0.511 55.591 56.100 0.003 0.000 0.895 45 R CB 1.375 31.675 30.300 0.001 0.000 1.195 45 R HN 0.018 nan 8.270 nan 0.000 0.450 46 I N 1.996 122.565 120.570 -0.002 0.000 2.498 46 I HA 0.235 4.405 4.170 0.000 0.000 0.290 46 I C 0.084 176.168 176.117 -0.054 0.000 1.032 46 I CA -0.772 60.500 61.300 -0.046 0.000 1.073 46 I CB 2.120 40.095 38.000 -0.042 0.000 1.251 46 I HN 0.530 nan 8.210 nan 0.000 0.426 47 S N 3.526 119.164 115.700 -0.102 0.000 2.572 47 S HA 0.191 4.661 4.470 0.000 0.000 0.279 47 S C 1.426 175.959 174.600 -0.111 0.000 1.341 47 S CA 0.200 58.353 58.200 -0.080 0.000 1.043 47 S CB 1.261 64.412 63.200 -0.081 0.000 0.887 47 S HN 0.855 nan 8.310 nan 0.000 0.516 48 G N 3.135 111.934 108.800 -0.002 0.000 2.448 48 G HA2 -0.077 3.883 3.960 0.000 0.000 0.219 48 G HA3 -0.077 3.883 3.960 0.000 0.000 0.219 48 G C 1.095 176.020 174.900 0.042 0.000 1.127 48 G CA 0.540 45.697 45.100 0.095 0.000 0.766 48 G HN 0.726 nan 8.290 nan 0.000 0.552 49 L N 0.617 121.814 121.223 -0.043 0.000 2.554 49 L HA 0.145 4.485 4.340 0.000 0.000 0.226 49 L C 2.352 179.144 176.870 -0.130 0.000 1.137 49 L CA -0.315 54.497 54.840 -0.047 0.000 0.863 49 L CB -0.173 41.867 42.059 -0.032 0.000 0.985 49 L HN 0.105 nan 8.230 nan 0.000 0.451 50 I N -0.357 120.032 120.570 -0.301 0.000 2.286 50 I HA -0.285 3.885 4.170 0.000 0.000 0.248 50 I C 2.522 178.420 176.117 -0.364 0.000 1.115 50 I CA 1.773 62.847 61.300 -0.376 0.000 1.392 50 I CB -0.799 36.889 38.000 -0.519 0.000 1.065 50 I HN 0.229 nan 8.210 nan 0.000 0.418 51 Y N 1.290 121.586 120.300 -0.006 0.000 2.128 51 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 51 Y C 2.654 178.551 175.900 -0.004 0.000 1.154 51 Y CA 1.058 59.154 58.100 -0.006 0.000 1.149 51 Y CB -0.859 37.598 38.460 -0.005 0.000 0.976 51 Y HN 0.163 nan 8.280 nan 0.000 0.505 52 E N 0.120 120.383 120.200 0.105 0.000 2.150 52 E HA -0.187 4.163 4.350 0.000 0.000 0.193 52 E C 2.108 178.723 176.600 0.025 0.000 0.985 52 E CA 1.043 57.481 56.400 0.064 0.000 0.814 52 E CB -0.138 29.592 29.700 0.050 0.000 0.752 52 E HN 0.499 nan 8.360 nan 0.000 0.466 53 E N 0.311 120.507 120.200 -0.007 0.000 2.077 53 E HA -0.120 4.230 4.350 0.000 0.000 0.193 53 E C 1.912 178.504 176.600 -0.013 0.000 0.989 53 E CA 1.752 58.140 56.400 -0.019 0.000 0.800 53 E CB -0.131 29.542 29.700 -0.046 0.000 0.746 53 E HN 0.077 nan 8.360 nan 0.000 0.452 54 T N 0.284 114.827 114.554 -0.019 0.000 2.746 54 T HA -0.106 4.244 4.350 0.000 0.000 0.267 54 T C 1.783 176.491 174.700 0.013 0.000 1.039 54 T CA 1.319 63.413 62.100 -0.010 0.000 1.142 54 T CB -0.193 68.671 68.868 -0.008 0.000 0.866 54 T HN 0.173 nan 8.240 nan 0.000 0.444 55 R N 0.478 120.998 120.500 0.033 0.000 2.091 55 R HA -0.046 4.294 4.340 0.000 0.000 0.238 55 R C 2.903 179.222 176.300 0.032 0.000 1.136 55 R CA 1.384 57.506 56.100 0.037 0.000 0.959 55 R CB -0.781 29.546 30.300 0.044 0.000 0.856 55 R HN 0.442 nan 8.270 nan 0.000 0.437 56 G N 0.444 109.260 108.800 0.026 0.000 2.418 56 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 56 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 56 G C 1.472 176.392 174.900 0.034 0.000 1.158 56 G CA 0.737 45.852 45.100 0.026 0.000 0.771 56 G HN 0.137 nan 8.290 nan 0.000 0.545 57 V N 0.671 120.601 119.914 0.027 0.000 2.358 57 V HA -0.108 4.012 4.120 0.000 0.000 0.246 57 V C 2.662 178.795 176.094 0.065 0.000 1.047 57 V CA 1.597 63.919 62.300 0.037 0.000 1.035 57 V CB -0.352 31.476 31.823 0.009 0.000 0.658 57 V HN 0.364 nan 8.190 nan 0.000 0.452 58 L N 0.437 121.686 121.223 0.044 0.000 2.093 58 L HA -0.138 4.202 4.340 0.000 0.000 0.208 58 L C 2.349 179.292 176.870 0.121 0.000 1.085 58 L CA 2.101 56.979 54.840 0.064 0.000 0.755 58 L CB -0.801 41.273 42.059 0.025 0.000 0.904 58 L HN 0.243 nan 8.230 nan 0.000 0.435 59 K N -1.144 119.305 120.400 0.082 0.000 2.097 59 K HA -0.118 4.202 4.320 0.000 0.000 0.206 59 K C 1.902 178.551 176.600 0.082 0.000 1.049 59 K CA 1.576 57.907 56.287 0.074 0.000 0.933 59 K CB -0.053 32.475 32.500 0.047 0.000 0.717 59 K HN 0.293 nan 8.250 nan 0.000 0.442 60 V N 1.026 120.992 119.914 0.087 0.000 2.358 60 V HA -0.222 3.898 4.120 0.000 0.000 0.246 60 V C 1.975 178.130 176.094 0.102 0.000 1.047 60 V CA 1.789 64.134 62.300 0.075 0.000 1.035 60 V CB -0.544 31.320 31.823 0.069 0.000 0.658 60 V HN 0.334 nan 8.190 nan 0.000 0.452 61 F N 0.319 120.268 119.950 -0.002 0.000 2.069 61 F HA -0.209 4.318 4.527 0.000 0.000 0.298 61 F C 2.066 177.864 175.800 -0.002 0.000 1.113 61 F CA 1.843 59.841 58.000 -0.002 0.000 1.214 61 F CB -0.228 38.770 39.000 -0.004 0.000 0.978 61 F HN 0.021 nan 8.300 nan 0.000 0.474 62 L N -0.065 121.262 121.223 0.173 0.000 2.056 62 L HA -0.193 4.147 4.340 0.000 0.000 0.207 62 L C 2.389 179.235 176.870 -0.040 0.000 1.078 62 L CA 1.567 56.435 54.840 0.047 0.000 0.749 62 L CB -0.739 41.387 42.059 0.112 0.000 0.901 62 L HN 0.180 nan 8.230 nan 0.000 0.433 63 E N -0.013 120.179 120.200 -0.013 0.000 2.058 63 E HA -0.225 4.125 4.350 0.000 0.000 0.194 63 E C 1.941 178.501 176.600 -0.067 0.000 0.997 63 E CA 1.326 57.710 56.400 -0.028 0.000 0.801 63 E CB -0.073 29.622 29.700 -0.009 0.000 0.746 63 E HN 0.451 nan 8.360 nan 0.000 0.450 64 N N 0.200 118.837 118.700 -0.104 0.000 2.084 64 N HA -0.123 4.617 4.740 0.000 0.000 0.190 64 N C 1.936 177.340 175.510 -0.177 0.000 1.030 64 N CA 0.974 53.942 53.050 -0.137 0.000 0.849 64 N CB -0.373 38.019 38.487 -0.157 0.000 1.012 64 N HN 0.011 nan 8.380 nan 0.000 0.423 65 V N 1.542 121.285 119.914 -0.285 0.000 2.379 65 V HA -0.099 4.021 4.120 0.000 0.000 0.245 65 V C 2.238 178.263 176.094 -0.116 0.000 1.044 65 V CA 1.060 63.210 62.300 -0.251 0.000 1.036 65 V CB -0.366 31.214 31.823 -0.406 0.000 0.664 65 V HN 0.205 nan 8.190 nan 0.000 0.453 66 I N -0.194 120.320 120.570 -0.094 0.000 2.315 66 I HA -0.219 3.951 4.170 0.000 0.000 0.248 66 I C 2.728 178.827 176.117 -0.030 0.000 1.117 66 I CA 1.470 62.745 61.300 -0.041 0.000 1.404 66 I CB -0.431 37.553 38.000 -0.027 0.000 1.071 66 I HN 0.230 nan 8.210 nan 0.000 0.419 67 R N 1.165 121.637 120.500 -0.046 0.000 2.083 67 R HA -0.228 4.112 4.340 0.000 0.000 0.237 67 R C 1.787 178.055 176.300 -0.053 0.000 1.137 67 R CA 2.315 58.388 56.100 -0.044 0.000 0.951 67 R CB -0.197 30.072 30.300 -0.052 0.000 0.851 67 R HN 0.266 nan 8.270 nan 0.000 0.434 68 D N 0.048 120.414 120.400 -0.058 0.000 2.144 68 D HA -0.075 4.565 4.640 0.000 0.000 0.200 68 D C 1.735 178.038 176.300 0.005 0.000 0.978 68 D CA 1.419 55.371 54.000 -0.080 0.000 0.833 68 D CB -0.261 40.516 40.800 -0.040 0.000 0.961 68 D HN 0.404 nan 8.370 nan 0.000 0.470 69 A N 0.469 123.345 122.820 0.093 0.000 1.902 69 A HA -0.145 4.175 4.320 0.000 0.000 0.217 69 A C 2.443 180.113 177.584 0.144 0.000 1.181 69 A CA 1.223 53.373 52.037 0.188 0.000 0.623 69 A CB -0.755 18.298 19.000 0.089 0.000 0.818 69 A HN 0.155 nan 8.150 nan 0.000 0.443 70 V N -0.261 119.688 119.914 0.058 0.000 2.515 70 V HA -0.194 3.926 4.120 0.000 0.000 0.250 70 V C 2.664 178.777 176.094 0.032 0.000 1.058 70 V CA 2.310 64.636 62.300 0.043 0.000 1.064 70 V CB -1.106 30.726 31.823 0.015 0.000 0.675 70 V HN 0.611 nan 8.190 nan 0.000 0.461 71 T N -0.977 113.559 114.554 -0.029 0.000 2.821 71 T HA -0.179 4.171 4.350 0.000 0.000 0.267 71 T C 1.714 176.379 174.700 -0.059 0.000 1.046 71 T CA 1.670 63.714 62.100 -0.094 0.000 1.139 71 T CB -0.326 68.412 68.868 -0.217 0.000 0.871 71 T HN 0.529 nan 8.240 nan 0.000 0.454 72 Y N 1.454 121.794 120.300 0.066 0.000 2.242 72 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 72 Y C 3.032 179.004 175.900 0.119 0.000 1.137 72 Y CA 0.937 59.098 58.100 0.103 0.000 1.181 72 Y CB -0.634 37.903 38.460 0.127 0.000 0.989 72 Y HN 0.160 nan 8.280 nan 0.000 0.527 73 T N -0.100 114.595 114.554 0.236 0.000 2.684 73 T HA -0.206 4.144 4.350 0.000 0.000 0.267 73 T C 1.517 176.285 174.700 0.113 0.000 1.036 73 T CA 1.814 64.003 62.100 0.149 0.000 1.148 73 T CB -0.297 68.629 68.868 0.097 0.000 0.863 73 T HN 0.435 nan 8.240 nan 0.000 0.436 74 E N 0.006 120.262 120.200 0.094 0.000 2.106 74 E HA -0.159 4.191 4.350 0.000 0.000 0.192 74 E C 2.117 178.754 176.600 0.061 0.000 0.984 74 E CA 0.991 57.426 56.400 0.059 0.000 0.806 74 E CB -0.216 29.508 29.700 0.040 0.000 0.750 74 E HN 0.583 nan 8.360 nan 0.000 0.458 75 H N 0.519 119.613 119.070 0.039 0.000 2.421 75 H HA -0.001 4.555 4.556 0.000 0.000 0.298 75 H C 1.675 177.036 175.328 0.054 0.000 1.087 75 H CA 1.511 57.584 56.048 0.041 0.000 1.330 75 H CB 0.058 29.853 29.762 0.055 0.000 1.388 75 H HN 0.143 nan 8.280 nan 0.000 0.526 76 A N 0.111 122.979 122.820 0.080 0.000 2.238 76 A HA 0.084 4.404 4.320 0.000 0.000 0.208 76 A C 0.832 178.411 177.584 -0.007 0.000 1.177 76 A CA 0.546 52.611 52.037 0.046 0.000 0.804 76 A CB -0.184 18.886 19.000 0.117 0.000 0.823 76 A HN 0.552 nan 8.150 nan 0.000 0.482 77 K N -1.123 119.263 120.400 -0.024 0.000 3.129 77 K HA -0.176 4.144 4.320 0.000 0.000 0.273 77 K C -0.115 176.488 176.600 0.004 0.000 1.123 77 K CA 0.892 57.166 56.287 -0.021 0.000 0.800 77 K CB -1.311 31.165 32.500 -0.040 0.000 1.238 77 K HN 0.618 nan 8.250 nan 0.000 0.492 78 R N 0.376 120.890 120.500 0.024 0.000 2.674 78 R HA 0.331 4.671 4.340 0.000 0.000 0.266 78 R C 0.828 177.144 176.300 0.027 0.000 1.016 78 R CA -0.695 55.422 56.100 0.028 0.000 1.062 78 R CB 0.734 31.059 30.300 0.042 0.000 1.142 78 R HN 0.040 nan 8.270 nan 0.000 0.517 79 K N 0.007 120.420 120.400 0.023 0.000 2.374 79 K HA 0.152 4.472 4.320 0.000 0.000 0.202 79 K C -0.431 176.182 176.600 0.022 0.000 1.040 79 K CA 0.311 56.610 56.287 0.020 0.000 1.085 79 K CB 1.322 33.831 32.500 0.014 0.000 0.873 79 K HN 0.439 nan 8.250 nan 0.000 0.539 80 T N 1.519 116.088 114.554 0.026 0.000 2.786 80 T HA 0.250 4.600 4.350 0.000 0.000 0.283 80 T C -0.238 174.481 174.700 0.031 0.000 0.992 80 T CA -0.542 61.573 62.100 0.025 0.000 0.954 80 T CB 2.283 71.165 68.868 0.022 0.000 0.934 80 T HN -0.249 nan 8.240 nan 0.000 0.440 81 V N 5.050 124.980 119.914 0.028 0.000 2.470 81 V HA 0.299 4.419 4.120 0.000 0.000 0.276 81 V C 1.178 177.283 176.094 0.019 0.000 1.040 81 V CA -0.398 61.921 62.300 0.031 0.000 1.008 81 V CB 0.325 32.163 31.823 0.024 0.000 0.990 81 V HN 1.089 nan 8.190 nan 0.000 0.477 82 T N 2.399 116.964 114.554 0.019 0.000 2.927 82 T HA 0.612 4.962 4.350 0.000 0.000 0.281 82 T C 1.275 175.956 174.700 -0.032 0.000 0.998 82 T CA -0.089 62.011 62.100 0.000 0.000 1.019 82 T CB 1.838 70.707 68.868 0.002 0.000 1.061 82 T HN 0.642 nan 8.240 nan 0.000 0.518 83 A N 1.295 124.097 122.820 -0.031 0.000 1.933 83 A HA -0.026 4.294 4.320 0.000 0.000 0.218 83 A C 2.338 179.843 177.584 -0.132 0.000 1.175 83 A CA 1.283 53.288 52.037 -0.054 0.000 0.628 83 A CB -0.898 18.133 19.000 0.052 0.000 0.814 83 A HN 0.763 nan 8.150 nan 0.000 0.444 84 M N 0.148 119.640 119.600 -0.180 0.000 2.117 84 M HA -0.129 4.351 4.480 0.000 0.000 0.262 84 M C 1.443 177.430 176.300 -0.520 0.000 1.065 84 M CA 1.367 56.397 55.300 -0.450 0.000 1.114 84 M CB -1.529 30.820 32.600 -0.419 0.000 1.361 84 M HN 0.364 nan 8.290 nan 0.000 0.408 85 D N -0.025 120.265 120.400 -0.183 0.000 2.123 85 D HA -0.118 4.522 4.640 0.000 0.000 0.196 85 D C 2.257 178.548 176.300 -0.015 0.000 0.992 85 D CA 1.137 55.128 54.000 -0.016 0.000 0.833 85 D CB -0.236 40.625 40.800 0.101 0.000 0.954 85 D HN 0.174 nan 8.370 nan 0.000 0.455 86 V N 0.601 120.473 119.914 -0.070 0.000 2.358 86 V HA -0.179 3.942 4.120 0.000 0.000 0.246 86 V C 2.670 178.711 176.094 -0.089 0.000 1.047 86 V CA 0.878 63.139 62.300 -0.065 0.000 1.035 86 V CB -0.349 31.409 31.823 -0.108 0.000 0.658 86 V HN 0.048 nan 8.190 nan 0.000 0.452 87 V N -0.841 118.967 119.914 -0.177 0.000 2.332 87 V HA -0.310 3.810 4.120 0.000 0.000 0.248 87 V C 2.124 178.164 176.094 -0.090 0.000 1.055 87 V CA 2.222 64.428 62.300 -0.156 0.000 1.038 87 V CB -0.766 30.915 31.823 -0.236 0.000 0.651 87 V HN 0.587 nan 8.190 nan 0.000 0.450 88 Y N -0.111 120.118 120.300 -0.118 0.000 2.263 88 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 88 Y C 2.548 178.448 175.900 0.000 0.000 1.130 88 Y CA 0.650 58.631 58.100 -0.198 0.000 1.179 88 Y CB -0.374 37.671 38.460 -0.691 0.000 0.998 88 Y HN 0.241 nan 8.280 nan 0.000 0.532 89 A N 0.453 123.423 122.820 0.250 0.000 1.902 89 A HA -0.162 4.158 4.320 0.000 0.000 0.217 89 A C 2.162 179.807 177.584 0.103 0.000 1.181 89 A CA 1.372 53.564 52.037 0.259 0.000 0.623 89 A CB -1.028 18.077 19.000 0.176 0.000 0.818 89 A HN 0.460 nan 8.150 nan 0.000 0.443 90 L N -0.581 120.673 121.223 0.050 0.000 2.046 90 L HA -0.208 4.132 4.340 0.000 0.000 0.208 90 L C 2.664 179.567 176.870 0.055 0.000 1.077 90 L CA 1.967 56.820 54.840 0.022 0.000 0.747 90 L CB -0.379 41.694 42.059 0.023 0.000 0.896 90 L HN 0.495 nan 8.230 nan 0.000 0.432 91 K N 1.007 121.460 120.400 0.089 0.000 2.057 91 K HA -0.221 4.099 4.320 0.000 0.000 0.207 91 K C 2.268 178.919 176.600 0.085 0.000 1.049 91 K CA 1.696 58.041 56.287 0.097 0.000 0.931 91 K CB -0.047 32.533 32.500 0.134 0.000 0.714 91 K HN 0.330 nan 8.250 nan 0.000 0.440 92 R N -0.174 120.388 120.500 0.104 0.000 2.235 92 R HA -0.038 4.302 4.340 0.000 0.000 0.213 92 R C 1.276 177.604 176.300 0.046 0.000 1.059 92 R CA 0.872 57.021 56.100 0.082 0.000 0.997 92 R CB -0.015 30.355 30.300 0.117 0.000 0.884 92 R HN 0.202 nan 8.270 nan 0.000 0.462 93 Q N 0.600 120.420 119.800 0.033 0.000 2.320 93 Q HA 0.113 4.453 4.340 0.000 0.000 0.201 93 Q C 0.526 176.539 176.000 0.023 0.000 0.910 93 Q CA 0.713 56.519 55.803 0.005 0.000 0.946 93 Q CB 1.189 29.901 28.738 -0.044 0.000 1.062 93 Q HN 0.707 nan 8.270 nan 0.000 0.503 94 G N 2.134 110.955 108.800 0.035 0.000 2.160 94 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 94 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 94 G C 0.241 175.167 174.900 0.043 0.000 1.022 94 G CA -0.013 45.109 45.100 0.037 0.000 0.741 94 G HN 0.294 nan 8.290 nan 0.000 0.508 95 R N 0.421 120.951 120.500 0.051 0.000 2.772 95 R HA 0.198 4.539 4.340 0.000 0.000 0.358 95 R C 0.182 176.512 176.300 0.050 0.000 1.143 95 R CA -0.272 55.866 56.100 0.064 0.000 1.153 95 R CB 0.348 30.722 30.300 0.123 0.000 1.329 95 R HN 0.257 nan 8.270 nan 0.000 0.615 96 T N 2.146 116.719 114.554 0.033 0.000 2.819 96 T HA -0.055 4.295 4.350 0.000 0.000 0.282 96 T C -0.044 174.663 174.700 0.012 0.000 1.013 96 T CA 0.650 62.776 62.100 0.042 0.000 1.159 96 T CB 0.273 69.161 68.868 0.032 0.000 1.007 96 T HN 0.123 nan 8.240 nan 0.000 0.514 97 L N 5.219 126.499 121.223 0.095 0.000 2.341 97 L HA 0.563 4.903 4.340 0.000 0.000 0.278 97 L C -1.462 175.596 176.870 0.314 0.000 1.005 97 L CA -0.801 54.116 54.840 0.129 0.000 0.818 97 L CB 1.001 43.133 42.059 0.123 0.000 1.259 97 L HN 0.439 nan 8.230 nan 0.000 0.418 98 Y N 3.604 123.973 120.300 0.115 0.000 2.387 98 Y HA 0.677 5.227 4.550 0.000 0.000 0.330 98 Y C 1.227 177.188 175.900 0.102 0.000 1.133 98 Y CA -1.019 57.133 58.100 0.087 0.000 1.152 98 Y CB 1.895 40.382 38.460 0.045 0.000 1.215 98 Y HN 0.764 nan 8.280 nan 0.000 0.466 99 G N 0.902 109.793 108.800 0.151 0.000 2.255 99 G HA2 -0.236 3.724 3.960 0.000 0.000 0.196 99 G HA3 -0.236 3.724 3.960 0.000 0.000 0.196 99 G C 0.026 174.699 174.900 -0.379 0.000 0.998 99 G CA -0.373 44.652 45.100 -0.125 0.000 0.656 99 G HN 0.444 nan 8.290 nan 0.000 0.490 100 F N 1.711 121.666 119.950 0.008 0.000 2.850 100 F HA 0.510 5.037 4.527 0.000 0.000 0.329 100 F C 1.734 177.498 175.800 -0.059 0.000 1.182 100 F CA 0.275 58.261 58.000 -0.023 0.000 1.270 100 F CB 1.283 40.269 39.000 -0.023 0.000 0.979 100 F HN 0.193 nan 8.300 nan 0.000 0.506 101 G N -0.076 108.745 108.800 0.035 0.000 3.284 101 G HA2 0.297 4.257 3.960 0.000 0.000 0.236 101 G HA3 0.297 4.257 3.960 0.000 0.000 0.236 101 G C 0.985 175.868 174.900 -0.028 0.000 1.158 101 G CA 0.090 45.181 45.100 -0.015 0.000 0.774 101 G HN 0.436 nan 8.290 nan 0.000 0.545 102 G N 0.000 108.783 108.800 -0.028 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925