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 3hux_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLKLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.645 176.600 0.075 0.000 0.988 3 K CA 0.000 56.328 56.287 0.069 0.000 0.838 3 K CB 0.000 32.516 32.500 0.027 0.000 1.064 4 V N 0.896 120.835 119.914 0.042 0.000 2.735 4 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 4 V C -0.493 175.609 176.094 0.013 0.000 1.061 4 V CA -0.706 61.610 62.300 0.027 0.000 0.913 4 V CB 1.368 33.201 31.823 0.017 0.000 1.005 4 V HN 0.837 nan 8.190 nan 0.000 0.428 5 C N 4.611 123.907 119.300 -0.006 0.000 2.634 5 C HA 0.230 4.689 4.460 -0.000 0.000 0.418 5 C C 1.682 176.664 174.990 -0.013 0.000 1.373 5 C CA 0.638 59.643 59.018 -0.021 0.000 1.756 5 C CB -0.509 27.178 27.740 -0.088 0.000 2.589 5 C HN 1.137 nan 8.230 nan 0.000 0.602 6 E N 2.481 122.699 120.200 0.031 0.000 2.204 6 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 6 E C 1.293 177.930 176.600 0.061 0.000 0.989 6 E CA 1.262 57.703 56.400 0.068 0.000 0.824 6 E CB 0.153 29.942 29.700 0.148 0.000 0.756 6 E HN 0.813 nan 8.360 nan 0.000 0.477 7 I N -0.378 120.197 120.570 0.008 0.000 2.522 7 I HA -0.167 4.002 4.170 -0.000 0.000 0.240 7 I C 2.357 178.419 176.117 -0.091 0.000 1.078 7 I CA 0.952 62.237 61.300 -0.025 0.000 1.422 7 I CB -0.276 37.707 38.000 -0.029 0.000 1.188 7 I HN -0.002 nan 8.210 nan 0.000 0.442 8 S N 0.243 115.782 115.700 -0.268 0.000 2.414 8 S HA 0.145 4.615 4.470 -0.000 0.000 0.227 8 S C 1.792 176.302 174.600 -0.150 0.000 1.022 8 S CA 0.506 58.520 58.200 -0.311 0.000 0.958 8 S CB -0.441 62.309 63.200 -0.750 0.000 0.797 8 S HN 0.650 nan 8.310 nan 0.000 0.493 9 G N 1.642 110.371 108.800 -0.118 0.000 2.160 9 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 9 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 9 G C -0.241 174.629 174.900 -0.051 0.000 1.022 9 G CA 0.038 45.103 45.100 -0.058 0.000 0.741 9 G HN 0.610 nan 8.290 nan 0.000 0.508 10 K N 0.822 121.179 120.400 -0.071 0.000 2.416 10 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 10 K C 0.853 177.444 176.600 -0.015 0.000 1.037 10 K CA -0.065 56.197 56.287 -0.042 0.000 0.995 10 K CB 0.579 33.054 32.500 -0.042 0.000 0.938 10 K HN 0.315 nan 8.250 nan 0.000 0.475 11 R N 3.128 123.622 120.500 -0.011 0.000 2.643 11 R HA 0.384 4.724 4.340 -0.000 0.000 0.272 11 R C -2.521 173.771 176.300 -0.013 0.000 0.995 11 R CA -2.385 53.717 56.100 0.002 0.000 1.032 11 R CB 0.072 30.371 30.300 -0.001 0.000 1.126 11 R HN 0.457 nan 8.270 nan 0.000 0.505 12 P HA 0.157 nan 4.420 nan 0.000 0.281 12 P C -0.367 176.843 177.300 -0.150 0.000 1.286 12 P CA -0.410 62.616 63.100 -0.122 0.000 0.772 12 P CB 0.478 32.074 31.700 -0.173 0.000 0.862 13 I N 2.259 122.744 120.570 -0.141 0.000 2.797 13 I HA 0.432 4.602 4.170 -0.000 0.000 0.310 13 I C -0.182 175.854 176.117 -0.134 0.000 0.990 13 I CA -1.009 60.226 61.300 -0.108 0.000 1.228 13 I CB 0.450 38.409 38.000 -0.069 0.000 1.406 13 I HN 0.032 nan 8.210 nan 0.000 0.534 14 V N 3.350 123.209 119.914 -0.091 0.000 2.439 14 V HA 0.832 4.952 4.120 -0.000 0.000 0.282 14 V C 0.566 176.624 176.094 -0.061 0.000 1.039 14 V CA 0.034 62.284 62.300 -0.083 0.000 0.913 14 V CB 0.084 31.873 31.823 -0.056 0.000 0.983 14 V HN 1.165 nan 8.190 nan 0.000 0.460 15 A N 4.808 127.592 122.820 -0.061 0.000 2.443 15 A HA 0.854 5.174 4.320 -0.000 0.000 0.278 15 A C -0.572 176.993 177.584 -0.032 0.000 1.252 15 A CA -0.862 51.150 52.037 -0.042 0.000 0.816 15 A CB 1.471 20.446 19.000 -0.042 0.000 1.369 15 A HN 0.686 nan 8.150 nan 0.000 0.446 16 N N -0.698 117.989 118.700 -0.022 0.000 2.545 16 N HA 0.546 5.286 4.740 -0.000 0.000 0.289 16 N C -1.194 174.309 175.510 -0.010 0.000 1.279 16 N CA -0.364 52.677 53.050 -0.014 0.000 0.824 16 N CB 1.901 40.382 38.487 -0.011 0.000 1.395 16 N HN 0.448 nan 8.380 nan 0.000 0.526 17 S N 0.907 116.604 115.700 -0.006 0.000 2.269 17 S HA 0.413 4.883 4.470 -0.000 0.000 0.194 17 S C -0.618 173.982 174.600 -0.001 0.000 1.547 17 S CA -0.587 57.612 58.200 -0.002 0.000 1.186 17 S CB -0.837 62.364 63.200 0.001 0.000 1.069 17 S HN 0.319 nan 8.310 nan 0.000 0.473 18 I N 4.077 124.646 120.570 -0.002 0.000 2.556 18 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 18 I C 0.488 176.605 176.117 0.000 0.000 1.114 18 I CA 0.641 61.941 61.300 -0.001 0.000 1.418 18 I CB 0.696 38.695 38.000 -0.002 0.000 1.394 18 I HN 0.449 nan 8.210 nan 0.000 0.552 19 Q N 7.158 126.958 119.800 0.001 0.000 2.333 19 Q HA 0.533 4.873 4.340 -0.000 0.000 0.268 19 Q C -0.568 175.433 176.000 0.001 0.000 1.007 19 Q CA -0.607 55.197 55.803 0.002 0.000 0.810 19 Q CB 2.255 30.994 28.738 0.002 0.000 1.264 19 Q HN 0.571 nan 8.270 nan 0.000 0.452 20 R N 1.024 121.525 120.500 0.001 0.000 2.893 20 R HA 0.700 5.040 4.340 -0.000 0.000 0.245 20 R C -0.168 176.133 176.300 0.001 0.000 1.192 20 R CA -0.822 55.278 56.100 0.001 0.000 1.077 20 R CB 1.659 31.959 30.300 0.001 0.000 1.253 20 R HN 0.321 nan 8.270 nan 0.000 0.505 21 R N -0.337 120.163 120.500 0.001 0.000 2.563 21 R HA 0.497 4.837 4.340 -0.000 0.000 0.262 21 R C -1.174 175.127 176.300 0.001 0.000 1.128 21 R CA -0.532 55.569 56.100 0.001 0.000 0.969 21 R CB 2.398 32.699 30.300 0.001 0.000 1.251 21 R HN 0.932 nan 8.270 nan 0.000 0.442 22 G N 1.789 110.590 108.800 0.001 0.000 2.339 22 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.381 22 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.381 22 G C -1.780 173.121 174.900 0.001 0.000 1.400 22 G CA -1.022 44.079 45.100 0.001 0.000 1.002 22 G HN 0.361 nan 8.290 nan 0.000 0.633 23 K N 0.789 121.190 120.400 0.001 0.000 2.268 23 K HA 0.639 4.959 4.320 -0.000 0.000 0.276 23 K C 0.806 177.406 176.600 0.001 0.000 1.080 23 K CA 0.114 56.402 56.287 0.001 0.000 0.910 23 K CB 0.751 33.252 32.500 0.001 0.000 1.163 23 K HN 1.417 nan 8.250 nan 0.000 0.465 24 A N 4.102 126.923 122.820 0.001 0.000 2.600 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.253 24 A C 1.192 178.776 177.584 0.000 0.000 0.997 24 A CA 0.634 52.672 52.037 0.000 0.000 0.820 24 A CB -0.029 18.971 19.000 0.001 0.000 0.888 24 A HN 1.037 nan 8.150 nan 0.000 0.508 25 K N 2.071 122.471 120.400 0.000 0.000 2.144 25 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 25 K C 2.155 178.756 176.600 0.000 0.000 1.047 25 K CA 2.377 58.664 56.287 0.000 0.000 0.927 25 K CB -0.133 32.367 32.500 0.000 0.000 0.716 25 K HN 0.808 nan 8.250 nan 0.000 0.454 26 R N 0.533 121.033 120.500 0.000 0.000 2.083 26 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 26 R C 1.115 177.415 176.300 0.000 0.000 1.137 26 R CA 1.993 58.093 56.100 0.000 0.000 0.951 26 R CB -0.140 30.160 30.300 0.000 0.000 0.851 26 R HN 0.400 nan 8.270 nan 0.000 0.434 27 E N -0.814 119.387 120.200 0.000 0.000 3.069 27 E HA 0.087 4.437 4.350 -0.000 0.000 0.418 27 E C 1.801 178.401 176.600 0.000 0.000 0.402 27 E CA 0.113 56.514 56.400 0.000 0.000 2.494 27 E CB -0.652 29.049 29.700 0.001 0.000 2.058 27 E HN 0.358 nan 8.360 nan 0.000 0.487 28 G N 0.085 108.885 108.800 0.000 0.000 2.806 28 G HA2 0.022 3.981 3.960 -0.000 0.000 0.214 28 G HA3 0.022 3.981 3.960 -0.000 0.000 0.214 28 G C 0.652 175.552 174.900 0.000 0.000 1.331 28 G CA 1.301 46.401 45.100 0.000 0.000 0.807 28 G HN 0.590 nan 8.290 nan 0.000 0.644 29 G N -2.855 105.945 108.800 0.000 0.000 2.512 29 G HA2 0.469 4.429 3.960 -0.000 0.000 0.186 29 G HA3 0.469 4.429 3.960 -0.000 0.000 0.186 29 G C 0.942 175.842 174.900 0.000 0.000 1.189 29 G CA 1.597 46.697 45.100 0.000 0.000 0.994 29 G HN 1.582 nan 8.290 nan 0.000 0.506 30 V N -1.715 118.200 119.914 0.000 0.000 0.618 30 V HA 0.060 4.180 4.120 -0.000 0.000 0.092 30 V C 2.021 178.115 176.094 0.000 0.000 1.613 30 V CA 2.913 65.213 62.300 0.000 0.000 3.321 30 V CB -1.794 30.029 31.823 0.000 0.000 0.596 30 V HN 2.990 nan 8.190 nan 0.000 0.609 31 G N -0.812 107.988 108.800 0.000 0.000 2.346 31 G HA2 0.375 4.335 3.960 -0.000 0.000 0.294 31 G HA3 0.375 4.335 3.960 -0.000 0.000 0.294 31 G C -1.157 173.743 174.900 0.000 0.000 1.294 31 G CA -0.193 44.907 45.100 0.000 0.000 0.962 31 G HN 0.877 nan 8.290 nan 0.000 0.508 32 K N 0.268 120.668 120.400 0.000 0.000 2.259 32 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 32 K C -0.760 175.840 176.600 0.000 0.000 0.936 32 K CA -0.966 55.321 56.287 0.000 0.000 0.810 32 K CB 1.523 34.023 32.500 0.000 0.000 1.143 32 K HN 0.314 nan 8.250 nan 0.000 0.427 33 K N 1.954 122.354 120.400 0.000 0.000 2.274 33 K HA 0.230 4.550 4.320 -0.000 0.000 0.262 33 K C -0.678 175.922 176.600 0.001 0.000 0.961 33 K CA -0.646 55.641 56.287 0.000 0.000 0.833 33 K CB 1.704 34.205 32.500 0.001 0.000 1.102 33 K HN 0.457 nan 8.250 nan 0.000 0.436 34 T N 2.441 116.995 114.554 0.000 0.000 2.848 34 T HA 0.001 4.351 4.350 -0.000 0.000 0.283 34 T C 1.406 176.106 174.700 0.001 0.000 0.919 34 T CA 0.373 62.473 62.100 0.000 0.000 1.071 34 T CB 0.208 69.076 68.868 -0.000 0.000 0.912 34 T HN 0.501 nan 8.240 nan 0.000 0.570 35 T N 3.013 117.567 114.554 0.001 0.000 2.867 35 T HA 0.225 4.575 4.350 -0.000 0.000 0.268 35 T C 0.900 175.601 174.700 0.001 0.000 1.057 35 T CA 1.117 63.217 62.100 0.001 0.000 1.136 35 T CB -0.136 68.733 68.868 0.002 0.000 0.874 35 T HN 0.796 nan 8.240 nan 0.000 0.466 36 G N -0.435 108.366 108.800 0.001 0.000 2.579 36 G HA2 0.564 4.524 3.960 -0.000 0.000 0.292 36 G HA3 0.564 4.524 3.960 -0.000 0.000 0.292 36 G C -2.028 172.872 174.900 0.001 0.000 1.484 36 G CA -0.755 44.345 45.100 0.001 0.000 0.813 36 G HN 0.280 nan 8.290 nan 0.000 0.515 37 I N 1.402 121.972 120.570 0.001 0.000 2.610 37 I HA 0.520 4.689 4.170 -0.000 0.000 0.289 37 I C 0.067 176.184 176.117 -0.000 0.000 1.163 37 I CA -0.661 60.639 61.300 -0.000 0.000 1.044 37 I CB 2.389 40.388 38.000 -0.001 0.000 1.251 37 I HN 0.764 nan 8.210 nan 0.000 0.424 38 S N 5.452 121.152 115.700 -0.000 0.000 2.740 38 S HA 0.698 5.168 4.470 -0.000 0.000 0.300 38 S C -0.951 173.648 174.600 -0.002 0.000 1.147 38 S CA -0.976 57.224 58.200 0.001 0.000 0.871 38 S CB 2.431 65.634 63.200 0.004 0.000 1.173 38 S HN 0.484 nan 8.310 nan 0.000 0.510 39 K N 0.127 120.526 120.400 -0.001 0.000 2.156 39 K HA 0.789 5.109 4.320 -0.000 0.000 0.250 39 K C -0.953 175.645 176.600 -0.004 0.000 0.955 39 K CA -0.809 55.474 56.287 -0.007 0.000 0.855 39 K CB 1.482 33.978 32.500 -0.008 0.000 1.101 39 K HN 0.787 nan 8.250 nan 0.000 0.434 40 R N 0.195 120.686 120.500 -0.014 0.000 2.690 40 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 40 R C -1.215 175.050 176.300 -0.058 0.000 1.037 40 R CA -1.079 55.014 56.100 -0.011 0.000 0.877 40 R CB 0.802 31.103 30.300 0.002 0.000 1.255 40 R HN 0.420 nan 8.270 nan 0.000 0.467 41 R N 0.689 121.132 120.500 -0.095 0.000 2.643 41 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 41 R C -0.663 175.406 176.300 -0.385 0.000 0.995 41 R CA -1.036 54.891 56.100 -0.288 0.000 1.032 41 R CB 1.549 31.580 30.300 -0.448 0.000 1.126 41 R HN 0.550 nan 8.270 nan 0.000 0.505 42 Q N 1.844 121.387 119.800 -0.428 0.000 2.394 42 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 42 Q C -1.372 174.386 176.000 -0.404 0.000 1.021 42 Q CA -0.367 55.258 55.803 -0.297 0.000 0.805 42 Q CB 1.409 30.062 28.738 -0.141 0.000 1.226 42 Q HN 0.465 nan 8.270 nan 0.000 0.476 43 Y N 2.285 122.589 120.300 0.006 0.000 2.308 43 Y HA 0.296 4.846 4.550 -0.000 0.000 0.329 43 Y C -1.749 174.156 175.900 0.009 0.000 1.111 43 Y CA -2.326 55.778 58.100 0.006 0.000 1.179 43 Y CB 0.485 38.949 38.460 0.006 0.000 1.201 43 Y HN 0.477 nan 8.280 nan 0.000 0.483 44 P HA -0.040 nan 4.420 nan 0.000 0.268 44 P C -0.501 176.858 177.300 0.099 0.000 1.204 44 P CA -0.239 62.914 63.100 0.088 0.000 0.768 44 P CB 0.444 32.182 31.700 0.064 0.000 0.842 45 N N 3.245 121.992 118.700 0.078 0.000 2.819 45 N HA 0.098 4.838 4.740 -0.000 0.000 0.284 45 N C -0.270 175.278 175.510 0.064 0.000 1.196 45 N CA -0.389 52.703 53.050 0.070 0.000 1.114 45 N CB -0.429 38.094 38.487 0.060 0.000 1.437 45 N HN 0.354 nan 8.380 nan 0.000 0.518 46 L N -0.349 120.910 121.223 0.061 0.000 2.309 46 L HA 0.586 4.926 4.340 -0.000 0.000 0.282 46 L C -0.608 176.291 176.870 0.048 0.000 1.036 46 L CA -0.914 53.959 54.840 0.054 0.000 0.806 46 L CB 1.601 43.689 42.059 0.048 0.000 1.220 46 L HN 0.217 nan 8.230 nan 0.000 0.429 47 Q N 1.898 121.730 119.800 0.054 0.000 2.962 47 Q HA 0.577 4.917 4.340 -0.000 0.000 0.282 47 Q C -1.184 174.851 176.000 0.059 0.000 1.058 47 Q CA -1.039 54.795 55.803 0.051 0.000 0.854 47 Q CB 1.324 30.095 28.738 0.055 0.000 1.441 47 Q HN 0.523 nan 8.270 nan 0.000 0.497 48 K N 0.044 120.478 120.400 0.057 0.000 2.123 48 K HA 0.627 4.947 4.320 -0.000 0.000 0.259 48 K C -1.089 175.559 176.600 0.080 0.000 0.960 48 K CA -0.489 55.836 56.287 0.062 0.000 0.872 48 K CB 1.511 34.037 32.500 0.043 0.000 1.079 48 K HN 0.243 nan 8.250 nan 0.000 0.440 49 V N 4.369 124.339 119.914 0.093 0.000 2.445 49 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 49 V C 0.782 176.928 176.094 0.087 0.000 1.014 49 V CA -0.723 61.627 62.300 0.084 0.000 0.852 49 V CB 1.221 33.057 31.823 0.022 0.000 1.021 49 V HN 0.695 nan 8.190 nan 0.000 0.435 50 R N 2.470 123.015 120.500 0.075 0.000 2.234 50 R HA 0.120 4.460 4.340 -0.000 0.000 0.209 50 R C 0.406 176.744 176.300 0.063 0.000 1.077 50 R CA 1.497 57.636 56.100 0.064 0.000 0.866 50 R CB -0.013 30.326 30.300 0.064 0.000 0.764 50 R HN 0.457 nan 8.270 nan 0.000 0.459 51 V N -0.089 119.859 119.914 0.056 0.000 3.465 51 V HA -0.248 3.872 4.120 -0.000 0.000 0.497 51 V C 0.930 177.060 176.094 0.059 0.000 0.682 51 V CA 0.831 63.153 62.300 0.036 0.000 2.045 51 V CB 0.071 31.864 31.823 -0.050 0.000 2.481 51 V HN 0.780 nan 8.190 nan 0.000 0.506 52 R N 3.091 123.629 120.500 0.064 0.000 2.009 52 R HA 0.607 4.947 4.340 -0.000 0.000 0.213 52 R C 0.735 177.064 176.300 0.048 0.000 1.297 52 R CA 0.683 56.814 56.100 0.053 0.000 1.008 52 R CB -0.130 30.202 30.300 0.054 0.000 0.852 52 R HN 1.592 nan 8.270 nan 0.000 0.475 53 V N 2.073 122.016 119.914 0.048 0.000 3.493 53 V HA -0.160 3.960 4.120 -0.000 0.000 0.498 53 V C 0.715 176.828 176.094 0.033 0.000 0.682 53 V CA 0.475 62.802 62.300 0.045 0.000 2.046 53 V CB -1.334 30.526 31.823 0.061 0.000 2.479 53 V HN 1.156 nan 8.190 nan 0.000 0.507 54 A N 4.116 126.953 122.820 0.028 0.000 5.754 54 A HA -0.126 4.194 4.320 -0.000 0.000 0.334 54 A C 1.827 179.422 177.584 0.018 0.000 1.792 54 A CA 2.223 54.273 52.037 0.020 0.000 0.815 54 A CB -1.538 17.472 19.000 0.017 0.000 1.351 54 A HN 2.695 nan 8.150 nan 0.000 0.418 55 G N -2.078 106.730 108.800 0.013 0.000 2.403 55 G HA2 0.203 4.163 3.960 -0.000 0.000 0.216 55 G HA3 0.203 4.163 3.960 -0.000 0.000 0.216 55 G C 0.704 175.610 174.900 0.011 0.000 1.154 55 G CA 1.303 46.410 45.100 0.012 0.000 0.784 55 G HN 0.882 nan 8.290 nan 0.000 0.538 56 Q N -0.020 119.785 119.800 0.008 0.000 2.539 56 Q HA 0.061 4.401 4.340 -0.000 0.000 0.268 56 Q C 1.213 177.218 176.000 0.008 0.000 1.109 56 Q CA 0.314 56.119 55.803 0.003 0.000 0.968 56 Q CB 0.909 29.645 28.738 -0.004 0.000 1.309 56 Q HN 0.634 nan 8.270 nan 0.000 0.497 57 E N 1.411 121.611 120.200 -0.000 0.000 2.057 57 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 57 E C 0.295 176.894 176.600 -0.002 0.000 0.969 57 E CA 0.120 56.522 56.400 0.004 0.000 0.812 57 E CB 0.194 29.892 29.700 -0.002 0.000 0.777 57 E HN 0.574 nan 8.360 nan 0.000 0.455 58 I N 1.604 122.153 120.570 -0.034 0.000 6.132 58 I HA -0.277 3.893 4.170 -0.000 0.000 0.126 58 I C -1.065 175.000 176.117 -0.086 0.000 1.354 58 I CA 1.312 62.560 61.300 -0.086 0.000 2.536 58 I CB 0.220 38.174 38.000 -0.077 0.000 2.517 58 I HN 0.370 nan 8.210 nan 0.000 0.298 59 T N 7.273 121.714 114.554 -0.188 0.000 2.893 59 T HA 0.727 5.077 4.350 -0.000 0.000 0.293 59 T C -0.702 173.833 174.700 -0.275 0.000 1.027 59 T CA -0.532 61.499 62.100 -0.116 0.000 0.988 59 T CB 0.844 69.684 68.868 -0.048 0.000 1.043 59 T HN 0.416 nan 8.240 nan 0.000 0.461 60 F N 2.114 122.032 119.950 -0.053 0.000 2.450 60 F HA 0.663 5.190 4.527 -0.000 0.000 0.328 60 F C 0.993 176.775 175.800 -0.030 0.000 1.068 60 F CA -1.117 56.855 58.000 -0.047 0.000 1.007 60 F CB 1.510 40.471 39.000 -0.065 0.000 1.251 60 F HN 0.381 nan 8.300 nan 0.000 0.492 61 R N 2.240 122.842 120.500 0.170 0.000 2.415 61 R HA 0.604 4.944 4.340 -0.000 0.000 0.292 61 R C -2.188 174.170 176.300 0.097 0.000 1.295 61 R CA -0.252 55.903 56.100 0.092 0.000 1.137 61 R CB 1.331 31.656 30.300 0.041 0.000 1.135 61 R HN 0.618 nan 8.270 nan 0.000 0.560 62 V N 2.623 122.591 119.914 0.091 0.000 2.925 62 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 62 V C -0.502 175.628 176.094 0.059 0.000 1.104 62 V CA -0.587 61.750 62.300 0.061 0.000 0.954 62 V CB 1.936 33.795 31.823 0.059 0.000 1.022 62 V HN 0.829 nan 8.190 nan 0.000 0.427 63 A N 4.715 127.558 122.820 0.038 0.000 2.584 63 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 63 A C 1.770 179.418 177.584 0.107 0.000 1.043 63 A CA 0.752 52.828 52.037 0.065 0.000 0.756 63 A CB -0.009 19.022 19.000 0.052 0.000 0.963 63 A HN 2.307 nan 8.150 nan 0.000 0.511 64 A N 3.161 126.035 122.820 0.090 0.000 1.929 64 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 64 A C 2.638 180.282 177.584 0.100 0.000 1.211 64 A CA 3.000 55.089 52.037 0.085 0.000 0.657 64 A CB -1.383 17.657 19.000 0.065 0.000 0.827 64 A HN 1.881 nan 8.150 nan 0.000 0.462 65 S N -0.475 115.299 115.700 0.123 0.000 2.414 65 S HA -0.339 4.130 4.470 -0.000 0.000 0.238 65 S C 1.805 176.463 174.600 0.095 0.000 1.055 65 S CA 2.297 60.572 58.200 0.125 0.000 1.174 65 S CB -0.730 62.608 63.200 0.231 0.000 1.087 65 S HN 0.731 nan 8.310 nan 0.000 0.428 66 H N 1.212 120.292 119.070 0.017 0.000 2.563 66 H HA 0.323 4.879 4.556 -0.000 0.000 0.272 66 H C 1.743 177.078 175.328 0.010 0.000 1.005 66 H CA 0.600 56.653 56.048 0.007 0.000 1.171 66 H CB -0.581 29.178 29.762 -0.005 0.000 1.351 66 H HN 0.411 nan 8.280 nan 0.000 0.602 67 I N 1.305 121.954 120.570 0.132 0.000 2.227 67 I HA -0.278 3.892 4.170 -0.000 0.000 0.250 67 I C -0.404 175.815 176.117 0.170 0.000 1.087 67 I CA 1.338 62.716 61.300 0.129 0.000 1.352 67 I CB -1.029 37.058 38.000 0.145 0.000 1.043 67 I HN 0.324 nan 8.210 nan 0.000 0.425 68 P HA -0.125 nan 4.420 nan 0.000 0.224 68 P C 1.408 178.759 177.300 0.085 0.000 1.157 68 P CA 1.213 64.394 63.100 0.135 0.000 0.799 68 P CB 0.013 31.734 31.700 0.035 0.000 0.809 69 K N 0.372 120.787 120.400 0.025 0.000 2.286 69 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 69 K C 1.861 178.418 176.600 -0.072 0.000 1.045 69 K CA 0.988 57.273 56.287 -0.004 0.000 0.935 69 K CB -1.001 31.534 32.500 0.059 0.000 0.737 69 K HN -0.061 nan 8.250 nan 0.000 0.460 70 V N -0.466 119.368 119.914 -0.133 0.000 2.239 70 V HA -0.215 3.904 4.120 -0.000 0.000 0.242 70 V C 1.537 177.440 176.094 -0.318 0.000 1.038 70 V CA 1.640 63.705 62.300 -0.393 0.000 1.002 70 V CB -0.667 30.806 31.823 -0.583 0.000 0.641 70 V HN 0.222 nan 8.190 nan 0.000 0.449 71 Y N 0.396 120.621 120.300 -0.126 0.000 2.651 71 Y HA -0.115 4.435 4.550 -0.000 0.000 0.296 71 Y C 2.539 178.400 175.900 -0.066 0.000 1.150 71 Y CA 1.146 59.199 58.100 -0.078 0.000 1.348 71 Y CB -0.295 38.137 38.460 -0.047 0.000 0.983 71 Y HN 0.291 nan 8.280 nan 0.000 0.555 72 E N 0.755 120.989 120.200 0.056 0.000 2.016 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 72 E C 2.130 178.722 176.600 -0.014 0.000 0.985 72 E CA 0.741 57.153 56.400 0.020 0.000 0.802 72 E CB -0.329 29.371 29.700 -0.000 0.000 0.762 72 E HN 0.459 nan 8.360 nan 0.000 0.448 73 L N 0.722 121.904 121.223 -0.068 0.000 1.944 73 L HA -0.240 4.100 4.340 -0.000 0.000 0.218 73 L C 2.770 179.612 176.870 -0.048 0.000 1.075 73 L CA 1.661 56.456 54.840 -0.075 0.000 0.767 73 L CB -0.805 41.163 42.059 -0.151 0.000 0.890 73 L HN 0.071 nan 8.230 nan 0.000 0.434 74 V N -0.087 119.778 119.914 -0.081 0.000 2.357 74 V HA -0.373 3.747 4.120 -0.000 0.000 0.257 74 V C 2.363 178.466 176.094 0.014 0.000 1.082 74 V CA 2.260 64.544 62.300 -0.026 0.000 1.078 74 V CB -0.674 31.123 31.823 -0.043 0.000 0.663 74 V HN 0.490 nan 8.190 nan 0.000 0.455 75 E N 0.829 121.043 120.200 0.022 0.000 2.004 75 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 75 E C 2.388 178.999 176.600 0.018 0.000 0.985 75 E CA 1.471 57.889 56.400 0.029 0.000 0.832 75 E CB -0.445 29.276 29.700 0.035 0.000 0.787 75 E HN 0.648 nan 8.360 nan 0.000 0.466 76 R N 0.495 121.003 120.500 0.012 0.000 2.211 76 R HA -0.091 4.249 4.340 -0.000 0.000 0.240 76 R C 1.995 178.302 176.300 0.011 0.000 1.144 76 R CA 1.437 57.543 56.100 0.009 0.000 0.992 76 R CB -0.548 29.755 30.300 0.005 0.000 0.869 76 R HN 0.183 nan 8.270 nan 0.000 0.462 77 A N 1.273 124.099 122.820 0.011 0.000 2.014 77 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 77 A C 1.845 179.441 177.584 0.020 0.000 1.163 77 A CA 1.132 53.180 52.037 0.017 0.000 0.652 77 A CB -0.291 18.722 19.000 0.021 0.000 0.808 77 A HN 0.385 nan 8.150 nan 0.000 0.449 78 K N -0.318 120.094 120.400 0.020 0.000 1.974 78 K HA -0.144 4.176 4.320 -0.000 0.000 0.231 78 K C 1.224 177.835 176.600 0.017 0.000 1.035 78 K CA 1.100 57.400 56.287 0.021 0.000 1.044 78 K CB -0.906 31.606 32.500 0.021 0.000 0.738 78 K HN 0.436 nan 8.250 nan 0.000 0.447 79 G N 2.053 110.862 108.800 0.015 0.000 2.384 79 G HA2 0.127 4.087 3.960 -0.000 0.000 0.289 79 G HA3 0.127 4.087 3.960 -0.000 0.000 0.289 79 G C -0.518 174.390 174.900 0.013 0.000 0.823 79 G CA 0.478 45.586 45.100 0.012 0.000 1.740 79 G HN 0.319 nan 8.290 nan 0.000 0.422 80 L N 0.208 121.439 121.223 0.013 0.000 3.025 80 L HA 0.333 4.673 4.340 -0.000 0.000 0.240 80 L C -0.668 176.210 176.870 0.013 0.000 0.985 80 L CA -1.041 53.807 54.840 0.013 0.000 1.029 80 L CB 1.286 43.354 42.059 0.016 0.000 1.519 80 L HN 0.294 nan 8.230 nan 0.000 0.422 81 K N 4.064 124.471 120.400 0.011 0.000 2.171 81 K HA 0.343 4.662 4.320 -0.000 0.000 0.274 81 K C -0.941 175.666 176.600 0.011 0.000 1.110 81 K CA -0.410 55.883 56.287 0.010 0.000 0.952 81 K CB 0.202 32.707 32.500 0.008 0.000 1.309 81 K HN 0.387 nan 8.250 nan 0.000 0.414 82 L N 3.768 124.998 121.223 0.013 0.000 3.030 82 L HA 0.318 4.658 4.340 -0.000 0.000 0.252 82 L C -0.018 176.858 176.870 0.010 0.000 1.316 82 L CA -0.161 54.687 54.840 0.013 0.000 0.975 82 L CB -0.254 41.817 42.059 0.019 0.000 1.357 82 L HN 0.549 nan 8.230 nan 0.000 0.534 83 E N 0.743 120.948 120.200 0.008 0.000 3.769 83 E HA 0.741 5.091 4.350 -0.000 0.000 0.318 83 E C 0.294 176.896 176.600 0.003 0.000 0.894 83 E CA 0.047 56.451 56.400 0.006 0.000 1.973 83 E CB 0.135 29.839 29.700 0.006 0.000 1.858 83 E HN 0.321 nan 8.360 nan 0.000 0.628 84 G N 0.682 109.484 108.800 0.002 0.000 3.129 84 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.304 84 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.304 84 G C -0.394 174.505 174.900 -0.002 0.000 0.679 84 G CA 0.083 45.183 45.100 -0.000 0.000 0.812 84 G HN 0.310 nan 8.290 nan 0.000 0.409 85 L N 1.508 122.729 121.223 -0.003 0.000 2.720 85 L HA 0.202 4.542 4.340 -0.000 0.000 0.289 85 L C 1.036 177.901 176.870 -0.009 0.000 1.232 85 L CA 1.570 56.406 54.840 -0.006 0.000 0.915 85 L CB 0.219 42.275 42.059 -0.006 0.000 1.184 85 L HN 1.483 nan 8.230 nan 0.000 0.491 86 S N 1.144 116.836 115.700 -0.013 0.000 3.572 86 S HA 0.059 4.529 4.470 -0.000 0.000 0.116 86 S C -1.712 172.873 174.600 -0.026 0.000 0.834 86 S CA -0.752 57.437 58.200 -0.018 0.000 0.803 86 S CB -0.111 63.080 63.200 -0.015 0.000 1.335 86 S HN 0.501 nan 8.310 nan 0.000 0.650 87 P HA -0.250 nan 4.420 nan 0.000 0.214 87 P C 1.624 178.885 177.300 -0.066 0.000 1.163 87 P CA 1.408 64.481 63.100 -0.046 0.000 0.889 87 P CB 0.094 31.765 31.700 -0.048 0.000 0.790 88 K N 0.944 121.305 120.400 -0.065 0.000 2.020 88 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 88 K C 2.023 178.586 176.600 -0.063 0.000 1.050 88 K CA 1.976 58.218 56.287 -0.075 0.000 0.929 88 K CB -0.708 31.757 32.500 -0.058 0.000 0.714 88 K HN 0.174 nan 8.250 nan 0.000 0.443 89 E N 0.731 120.907 120.200 -0.041 0.000 2.049 89 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 89 E C 2.203 178.789 176.600 -0.024 0.000 1.007 89 E CA 1.407 57.791 56.400 -0.027 0.000 0.809 89 E CB -0.183 29.506 29.700 -0.017 0.000 0.749 89 E HN 0.229 nan 8.360 nan 0.000 0.450 90 I N 1.581 122.138 120.570 -0.023 0.000 2.109 90 I HA -0.428 3.742 4.170 -0.000 0.000 0.233 90 I C 2.538 178.653 176.117 -0.002 0.000 1.005 90 I CA 1.834 63.130 61.300 -0.007 0.000 1.294 90 I CB -1.108 36.887 38.000 -0.008 0.000 1.005 90 I HN 0.203 nan 8.210 nan 0.000 0.392 91 K N 0.930 121.298 120.400 -0.054 0.000 2.127 91 K HA -0.328 3.992 4.320 -0.000 0.000 0.212 91 K C 2.103 178.702 176.600 -0.001 0.000 1.050 91 K CA 2.766 59.001 56.287 -0.086 0.000 0.929 91 K CB -0.154 32.153 32.500 -0.320 0.000 0.715 91 K HN 0.182 nan 8.250 nan 0.000 0.457 92 K N 1.200 121.587 120.400 -0.021 0.000 1.991 92 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 92 K C 1.695 178.310 176.600 0.025 0.000 1.049 92 K CA 2.098 58.385 56.287 0.001 0.000 0.932 92 K CB -0.288 32.205 32.500 -0.011 0.000 0.717 92 K HN 0.158 nan 8.250 nan 0.000 0.441 93 E N 0.332 120.546 120.200 0.022 0.000 2.409 93 E HA -0.104 4.245 4.350 -0.000 0.000 0.198 93 E C 1.888 178.516 176.600 0.046 0.000 1.024 93 E CA 0.548 56.965 56.400 0.028 0.000 0.861 93 E CB -0.043 29.669 29.700 0.020 0.000 0.788 93 E HN 0.423 nan 8.360 nan 0.000 0.521 94 L N -0.080 121.187 121.223 0.074 0.000 2.130 94 L HA -0.081 4.258 4.340 -0.000 0.000 0.200 94 L C 1.779 178.713 176.870 0.107 0.000 1.075 94 L CA 0.516 55.421 54.840 0.108 0.000 0.768 94 L CB 0.045 42.224 42.059 0.201 0.000 0.933 94 L HN 0.119 nan 8.230 nan 0.000 0.451 95 L N -0.995 120.312 121.223 0.140 0.000 2.554 95 L HA -0.032 4.308 4.340 -0.000 0.000 0.226 95 L C 2.106 179.014 176.870 0.063 0.000 1.137 95 L CA 0.845 55.752 54.840 0.111 0.000 0.863 95 L CB -1.215 40.941 42.059 0.162 0.000 0.985 95 L HN 0.174 nan 8.230 nan 0.000 0.451 96 K N 0.593 121.025 120.400 0.053 0.000 2.442 96 K HA -0.106 4.214 4.320 -0.000 0.000 0.199 96 K C 1.573 178.190 176.600 0.028 0.000 1.044 96 K CA 1.112 57.419 56.287 0.034 0.000 0.941 96 K CB -0.307 32.209 32.500 0.027 0.000 0.759 96 K HN 0.406 nan 8.250 nan 0.000 0.472 97 L N 1.756 122.998 121.223 0.031 0.000 1.938 97 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 97 L C 1.761 178.642 176.870 0.018 0.000 1.085 97 L CA 0.730 55.583 54.840 0.022 0.000 0.760 97 L CB -0.827 41.243 42.059 0.018 0.000 0.888 97 L HN 0.336 nan 8.230 nan 0.000 0.433 98 L N 0.000 121.233 121.223 0.016 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.850 54.840 0.016 0.000 0.813 98 L CB 0.000 42.070 42.059 0.018 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502