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 2z47_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYLHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.310 177.584 -0.457 0.000 1.274 1 A CA 0.000 51.756 52.037 -0.468 0.000 0.836 1 A CB 0.000 18.882 19.000 -0.196 0.000 0.831 2 P HA 0.564 nan 4.420 nan 0.000 0.333 2 P C -0.267 176.858 177.300 -0.292 0.000 1.343 2 P CA -0.062 62.797 63.100 -0.401 0.000 0.761 2 P CB 0.324 31.776 31.700 -0.415 0.000 1.701 3 K N -0.619 119.654 120.400 -0.212 0.000 2.270 3 K HA 0.674 5.011 4.320 0.028 0.000 0.255 3 K C -1.091 175.413 176.600 -0.161 0.000 0.936 3 K CA -0.519 55.677 56.287 -0.152 0.000 0.809 3 K CB 1.246 33.680 32.500 -0.110 0.000 1.131 3 K HN 0.477 nan 8.250 nan 0.000 0.427 4 A N 5.777 128.509 122.820 -0.147 0.000 2.491 4 A HA 0.280 4.617 4.320 0.028 0.000 0.261 4 A C -1.855 175.561 177.584 -0.280 0.000 1.101 4 A CA -0.807 51.072 52.037 -0.262 0.000 0.772 4 A CB -0.791 18.133 19.000 -0.128 0.000 1.043 4 A HN 0.635 nan 8.150 nan 0.000 0.501 5 P HA 0.348 nan 4.420 nan 0.000 0.272 5 P C 0.142 177.388 177.300 -0.090 0.000 1.240 5 P CA -0.079 62.919 63.100 -0.170 0.000 0.791 5 P CB 0.699 32.344 31.700 -0.092 0.000 0.978 6 A N 1.512 124.324 122.820 -0.014 0.000 2.386 6 A HA 0.143 4.480 4.320 0.028 0.000 0.246 6 A C 0.379 178.004 177.584 0.070 0.000 1.089 6 A CA -0.213 51.837 52.037 0.022 0.000 0.790 6 A CB -0.446 18.564 19.000 0.017 0.000 1.042 6 A HN 0.542 nan 8.150 nan 0.000 0.497 7 D N -0.713 119.724 120.400 0.061 0.000 2.363 7 D HA 0.401 5.058 4.640 0.028 0.000 0.240 7 D C 1.291 177.628 176.300 0.063 0.000 1.236 7 D CA 1.510 55.548 54.000 0.063 0.000 0.927 7 D CB 0.326 41.140 40.800 0.022 0.000 1.150 7 D HN 1.196 nan 8.370 nan 0.000 0.458 8 G N -0.338 108.497 108.800 0.059 0.000 2.157 8 G HA2 -0.269 3.708 3.960 0.028 0.000 0.248 8 G HA3 -0.269 3.708 3.960 0.028 0.000 0.248 8 G C 0.341 175.296 174.900 0.092 0.000 0.979 8 G CA 0.096 45.233 45.100 0.062 0.000 0.650 8 G HN 0.489 nan 8.290 nan 0.000 0.529 9 L N 1.006 122.313 121.223 0.140 0.000 2.562 9 L HA 0.374 4.730 4.340 0.028 0.000 0.271 9 L C 0.819 177.784 176.870 0.158 0.000 1.167 9 L CA 0.031 54.974 54.840 0.172 0.000 0.917 9 L CB 0.338 42.567 42.059 0.283 0.000 1.187 9 L HN 0.202 nan 8.230 nan 0.000 0.482 10 K N 6.569 127.040 120.400 0.119 0.000 2.262 10 K HA 0.334 4.671 4.320 0.028 0.000 0.282 10 K C -0.720 175.946 176.600 0.109 0.000 1.066 10 K CA -0.460 55.890 56.287 0.106 0.000 0.901 10 K CB 0.790 33.338 32.500 0.080 0.000 1.089 10 K HN 0.643 nan 8.250 nan 0.000 0.476 11 M N 5.008 124.681 119.600 0.121 0.000 2.151 11 M HA 0.095 4.592 4.480 0.028 0.000 0.349 11 M C -0.747 175.635 176.300 0.135 0.000 1.284 11 M CA -0.380 55.001 55.300 0.134 0.000 1.173 11 M CB 0.625 33.308 32.600 0.137 0.000 1.469 11 M HN 0.490 nan 8.290 nan 0.000 0.439 12 D N 1.379 121.840 120.400 0.103 0.000 2.963 12 D HA 0.137 4.794 4.640 0.028 0.000 0.361 12 D C 0.309 176.638 176.300 0.047 0.000 1.317 12 D CA -0.483 53.568 54.000 0.084 0.000 0.832 12 D CB 0.308 41.146 40.800 0.064 0.000 1.135 12 D HN 0.181 nan 8.370 nan 0.000 0.476 13 K N -0.016 120.404 120.400 0.033 0.000 2.400 13 K HA 0.087 4.423 4.320 0.028 0.000 0.194 13 K C 1.010 177.607 176.600 -0.006 0.000 1.033 13 K CA 0.534 56.776 56.287 -0.075 0.000 1.021 13 K CB 0.335 32.615 32.500 -0.367 0.000 0.808 13 K HN 0.554 nan 8.250 nan 0.000 0.505 14 T N -2.784 111.819 114.554 0.082 0.000 2.724 14 T HA 0.347 4.714 4.350 0.028 0.000 0.274 14 T C 0.710 175.455 174.700 0.076 0.000 0.984 14 T CA -0.790 61.365 62.100 0.091 0.000 1.024 14 T CB 1.705 70.665 68.868 0.155 0.000 1.320 14 T HN -0.183 nan 8.240 nan 0.000 0.555 15 K N 0.134 120.570 120.400 0.061 0.000 2.444 15 K HA 0.144 4.480 4.320 0.028 0.000 0.193 15 K C 0.235 176.868 176.600 0.055 0.000 1.024 15 K CA 0.242 56.556 56.287 0.046 0.000 1.077 15 K CB 0.218 32.733 32.500 0.025 0.000 0.833 15 K HN 0.348 nan 8.250 nan 0.000 0.517 16 Q N 1.073 120.924 119.800 0.085 0.000 2.943 16 Q HA 0.199 4.555 4.340 0.028 0.000 0.327 16 Q C -2.575 173.555 176.000 0.216 0.000 0.937 16 Q CA -1.750 54.125 55.803 0.120 0.000 0.914 16 Q CB 1.061 29.803 28.738 0.006 0.000 1.339 16 Q HN 0.154 nan 8.270 nan 0.000 0.417 17 P HA 0.051 nan 4.420 nan 0.000 0.267 17 P C -0.247 177.144 177.300 0.152 0.000 1.200 17 P CA 0.011 63.202 63.100 0.152 0.000 0.772 17 P CB 1.238 33.003 31.700 0.108 0.000 0.855 18 V N 2.944 122.931 119.914 0.121 0.000 2.709 18 V HA 0.203 4.340 4.120 0.028 0.000 0.308 18 V C 0.254 176.400 176.094 0.087 0.000 1.062 18 V CA -0.885 61.455 62.300 0.066 0.000 0.901 18 V CB 2.381 34.199 31.823 -0.008 0.000 1.003 18 V HN 0.273 nan 8.190 nan 0.000 0.425 19 V N 4.763 124.724 119.914 0.078 0.000 2.432 19 V HA 0.379 4.515 4.120 0.028 0.000 0.275 19 V C -0.501 175.670 176.094 0.129 0.000 1.043 19 V CA -0.258 62.101 62.300 0.098 0.000 0.925 19 V CB 1.184 33.044 31.823 0.063 0.000 0.985 19 V HN 0.686 nan 8.190 nan 0.000 0.466 20 F N 5.652 125.612 119.950 0.016 0.000 2.427 20 F HA 0.547 5.094 4.527 0.035 0.000 0.346 20 F C 0.203 176.031 175.800 0.045 0.000 1.120 20 F CA -0.599 57.393 58.000 -0.014 0.000 1.033 20 F CB 1.142 40.086 39.000 -0.093 0.000 1.126 20 F HN 0.442 nan 8.300 nan 0.000 0.462 21 N N 5.411 123.688 118.700 -0.705 0.000 2.476 21 N HA 0.114 4.871 4.740 0.028 0.000 0.257 21 N C 0.294 175.468 175.510 -0.560 0.000 0.970 21 N CA -0.348 52.462 53.050 -0.400 0.000 0.938 21 N CB 1.045 39.422 38.487 -0.183 0.000 1.144 21 N HN 0.782 nan 8.380 nan 0.000 0.500 22 H N 0.634 119.534 119.070 -0.283 0.000 2.421 22 H HA -0.128 4.445 4.556 0.027 0.000 0.298 22 H C 2.039 177.375 175.328 0.014 0.000 1.087 22 H CA 2.020 58.045 56.048 -0.038 0.000 1.330 22 H CB 0.378 30.231 29.762 0.151 0.000 1.388 22 H HN 0.589 nan 8.280 nan 0.000 0.526 23 S N -0.260 115.491 115.700 0.086 0.000 2.383 23 S HA -0.208 4.279 4.470 0.028 0.000 0.229 23 S C 2.161 176.751 174.600 -0.017 0.000 1.030 23 S CA 1.619 59.842 58.200 0.039 0.000 1.002 23 S CB -0.862 62.344 63.200 0.009 0.000 0.829 23 S HN 0.610 nan 8.310 nan 0.000 0.467 24 T N -1.975 112.527 114.554 -0.087 0.000 3.118 24 T HA 0.096 4.462 4.350 0.028 0.000 0.260 24 T C 0.709 175.198 174.700 -0.352 0.000 1.139 24 T CA 0.865 62.834 62.100 -0.218 0.000 1.085 24 T CB -0.547 68.140 68.868 -0.303 0.000 0.934 24 T HN 0.681 nan 8.240 nan 0.000 0.518 25 H N -0.133 118.882 119.070 -0.091 0.000 2.486 25 H HA 0.442 5.016 4.556 0.030 0.000 0.284 25 H C 1.597 176.950 175.328 0.043 0.000 1.103 25 H CA -0.484 55.554 56.048 -0.016 0.000 1.089 25 H CB 0.364 30.134 29.762 0.012 0.000 1.603 25 H HN 0.274 nan 8.280 nan 0.000 0.557 26 K N 0.725 121.186 120.400 0.101 0.000 2.152 26 K HA -0.085 4.251 4.320 0.028 0.000 0.206 26 K C 1.960 178.610 176.600 0.084 0.000 1.048 26 K CA 1.160 57.507 56.287 0.100 0.000 0.933 26 K CB 0.088 32.623 32.500 0.058 0.000 0.721 26 K HN 0.287 nan 8.250 nan 0.000 0.447 27 A N 0.959 123.813 122.820 0.057 0.000 2.206 27 A HA 0.038 4.374 4.320 0.028 0.000 0.211 27 A C 0.678 178.304 177.584 0.070 0.000 1.158 27 A CA 0.291 52.356 52.037 0.048 0.000 0.761 27 A CB 0.153 19.164 19.000 0.018 0.000 0.801 27 A HN 0.000 nan 8.150 nan 0.000 0.473 28 V N 0.916 120.893 119.914 0.105 0.000 2.439 28 V HA 0.171 4.307 4.120 0.028 0.000 0.282 28 V C 0.449 176.613 176.094 0.117 0.000 1.039 28 V CA -0.942 61.426 62.300 0.114 0.000 0.913 28 V CB 1.410 33.325 31.823 0.153 0.000 0.983 28 V HN 0.443 nan 8.190 nan 0.000 0.460 29 K N 2.621 123.078 120.400 0.095 0.000 2.451 29 K HA 0.040 4.377 4.320 0.028 0.000 0.280 29 K C 1.097 177.768 176.600 0.118 0.000 1.020 29 K CA -0.318 56.029 56.287 0.100 0.000 1.008 29 K CB 0.469 33.017 32.500 0.080 0.000 0.917 29 K HN 0.889 nan 8.250 nan 0.000 0.478 30 C N 3.302 122.705 119.300 0.171 0.000 2.376 30 C HA -0.170 4.306 4.460 0.028 0.000 0.275 30 C C 2.402 177.481 174.990 0.149 0.000 1.200 30 C CA 1.411 60.584 59.018 0.259 0.000 1.756 30 C CB -1.328 26.634 27.740 0.370 0.000 2.050 30 C HN 1.076 nan 8.230 nan 0.000 0.460 31 G N -0.084 108.772 108.800 0.093 0.000 2.498 31 G HA2 -0.181 3.795 3.960 0.028 0.000 0.219 31 G HA3 -0.181 3.795 3.960 0.028 0.000 0.219 31 G C 0.990 175.838 174.900 -0.086 0.000 1.119 31 G CA 1.117 46.205 45.100 -0.020 0.000 0.766 31 G HN 0.539 nan 8.290 nan 0.000 0.552 32 D N -0.610 119.767 120.400 -0.038 0.000 2.178 32 D HA -0.031 4.626 4.640 0.028 0.000 0.202 32 D C 2.284 178.497 176.300 -0.146 0.000 0.974 32 D CA 0.741 54.715 54.000 -0.042 0.000 0.841 32 D CB -0.041 40.770 40.800 0.018 0.000 0.953 32 D HN 0.360 nan 8.370 nan 0.000 0.478 33 C N -0.836 118.325 119.300 -0.231 0.000 2.469 33 C HA 0.104 4.580 4.460 0.028 0.000 0.309 33 C C 0.994 175.646 174.990 -0.564 0.000 1.385 33 C CA -0.216 58.558 59.018 -0.407 0.000 1.890 33 C CB -0.516 26.896 27.740 -0.547 0.000 2.245 33 C HN 0.354 nan 8.230 nan 0.000 0.530 34 H N 2.216 121.052 119.070 -0.389 0.000 2.799 34 H HA 0.170 4.743 4.556 0.027 0.000 0.225 34 H C 0.234 175.174 175.328 -0.647 0.000 1.904 34 H CA 0.095 55.756 56.048 -0.644 0.000 1.344 34 H CB -0.825 28.328 29.762 -1.016 0.000 1.744 34 H HN 0.717 nan 8.280 nan 0.000 0.542 35 H N -0.169 118.601 119.070 -0.500 0.000 2.822 35 H HA 0.209 4.783 4.556 0.031 0.000 0.373 35 H C -2.666 172.435 175.328 -0.377 0.000 1.223 35 H CA -2.196 53.468 56.048 -0.640 0.000 1.436 35 H CB -0.171 28.696 29.762 -1.491 0.000 1.439 35 H HN 0.135 nan 8.280 nan 0.000 0.618 36 P HA 0.128 nan 4.420 nan 0.000 0.271 36 P C -0.934 176.467 177.300 0.169 0.000 1.216 36 P CA -0.134 62.997 63.100 0.053 0.000 0.776 36 P CB 0.862 32.623 31.700 0.101 0.000 0.881 37 V N 4.070 124.032 119.914 0.079 0.000 2.612 37 V HA 0.283 4.419 4.120 0.028 0.000 0.301 37 V C 0.074 176.203 176.094 0.059 0.000 1.059 37 V CA -0.658 61.697 62.300 0.092 0.000 0.886 37 V CB 1.358 33.205 31.823 0.039 0.000 1.007 37 V HN 0.627 nan 8.190 nan 0.000 0.426 38 N N 3.747 122.486 118.700 0.064 0.000 2.735 38 N HA -0.210 4.546 4.740 0.028 0.000 0.248 38 N C 1.181 176.718 175.510 0.045 0.000 1.083 38 N CA 1.714 54.792 53.050 0.047 0.000 0.703 38 N CB -0.913 37.594 38.487 0.033 0.000 1.005 38 N HN 1.631 nan 8.380 nan 0.000 0.550 39 G N -1.357 107.477 108.800 0.057 0.000 2.205 39 G HA2 -0.335 3.641 3.960 0.028 0.000 0.261 39 G HA3 -0.335 3.641 3.960 0.028 0.000 0.261 39 G C -0.035 174.895 174.900 0.050 0.000 0.980 39 G CA 0.964 46.096 45.100 0.053 0.000 0.632 39 G HN 0.504 nan 8.290 nan 0.000 0.533 40 K N 0.750 121.176 120.400 0.044 0.000 2.378 40 K HA 0.403 4.740 4.320 0.028 0.000 0.252 40 K C -0.276 176.336 176.600 0.020 0.000 0.931 40 K CA -0.833 55.479 56.287 0.042 0.000 0.794 40 K CB 1.969 34.496 32.500 0.045 0.000 1.181 40 K HN 0.324 nan 8.250 nan 0.000 0.425 41 E N 1.936 122.150 120.200 0.024 0.000 2.480 41 E HA -0.095 4.271 4.350 0.028 0.000 0.258 41 E C -0.602 175.927 176.600 -0.118 0.000 0.984 41 E CA 0.557 56.910 56.400 -0.077 0.000 0.930 41 E CB 0.448 30.142 29.700 -0.011 0.000 0.936 41 E HN 0.312 nan 8.360 nan 0.000 0.466 42 D N 2.422 122.643 120.400 -0.298 0.000 2.233 42 D HA 0.086 4.743 4.640 0.028 0.000 0.240 42 D C -0.620 175.452 176.300 -0.379 0.000 1.074 42 D CA -0.404 53.460 54.000 -0.227 0.000 0.838 42 D CB 0.637 41.313 40.800 -0.208 0.000 1.124 42 D HN 0.448 nan 8.370 nan 0.000 0.475 43 Y N 1.510 121.749 120.300 -0.102 0.000 2.607 43 Y HA 0.146 4.717 4.550 0.035 0.000 0.266 43 Y C 1.083 176.925 175.900 -0.096 0.000 1.178 43 Y CA -0.381 57.612 58.100 -0.179 0.000 1.226 43 Y CB 0.490 38.780 38.460 -0.284 0.000 1.144 43 Y HN 0.192 nan 8.280 nan 0.000 0.528 44 Q N 0.634 120.456 119.800 0.036 0.000 2.396 44 Q HA 0.180 4.536 4.340 0.028 0.000 0.221 44 Q C -0.060 175.973 176.000 0.055 0.000 1.025 44 Q CA -0.631 55.194 55.803 0.037 0.000 0.946 44 Q CB 0.899 29.648 28.738 0.017 0.000 1.224 44 Q HN 0.196 nan 8.270 nan 0.000 0.539 45 K N 0.249 120.682 120.400 0.055 0.000 2.485 45 K HA -0.041 4.295 4.320 0.028 0.000 0.277 45 K C 0.789 177.439 176.600 0.083 0.000 0.990 45 K CA -0.434 55.894 56.287 0.069 0.000 0.994 45 K CB 0.390 32.921 32.500 0.053 0.000 0.906 45 K HN 0.705 nan 8.250 nan 0.000 0.488 46 C N 1.839 121.203 119.300 0.107 0.000 2.403 46 C HA -0.163 4.313 4.460 0.028 0.000 0.277 46 C C 1.990 177.146 174.990 0.276 0.000 1.248 46 C CA 1.111 60.242 59.018 0.187 0.000 1.762 46 C CB -0.958 26.864 27.740 0.137 0.000 2.014 46 C HN 0.867 nan 8.230 nan 0.000 0.486 47 A N -0.158 122.776 122.820 0.189 0.000 2.462 47 A HA 0.269 4.605 4.320 0.028 0.000 0.261 47 A C 0.737 178.341 177.584 0.035 0.000 1.323 47 A CA 0.117 52.214 52.037 0.100 0.000 0.913 47 A CB -0.463 18.449 19.000 -0.146 0.000 1.028 47 A HN 0.503 nan 8.150 nan 0.000 0.511 48 T N 1.796 116.378 114.554 0.046 0.000 2.937 48 T HA 0.347 4.714 4.350 0.028 0.000 0.316 48 T C 0.879 175.584 174.700 0.008 0.000 1.079 48 T CA 0.512 62.623 62.100 0.018 0.000 1.131 48 T CB 0.590 69.469 68.868 0.018 0.000 1.000 48 T HN 0.670 nan 8.240 nan 0.000 0.549 49 A N 1.838 124.657 122.820 -0.001 0.000 2.567 49 A HA 0.449 4.786 4.320 0.028 0.000 0.240 49 A C 1.665 179.244 177.584 -0.007 0.000 1.053 49 A CA 0.355 52.389 52.037 -0.004 0.000 0.755 49 A CB -0.997 18.000 19.000 -0.005 0.000 0.978 49 A HN 1.615 nan 8.150 nan 0.000 0.507 50 G N 0.632 109.425 108.800 -0.011 0.000 2.241 50 G HA2 -0.293 3.683 3.960 0.028 0.000 0.244 50 G HA3 -0.293 3.683 3.960 0.028 0.000 0.244 50 G C 0.703 175.576 174.900 -0.045 0.000 0.998 50 G CA 0.440 45.528 45.100 -0.020 0.000 0.621 50 G HN 1.059 nan 8.290 nan 0.000 0.519 51 C N -0.239 119.030 119.300 -0.051 0.000 2.033 51 C HA 0.585 5.062 4.460 0.028 0.000 0.096 51 C C 1.138 176.028 174.990 -0.167 0.000 2.772 51 C CA -0.272 58.665 59.018 -0.135 0.000 1.919 51 C CB -0.318 27.392 27.740 -0.051 0.000 2.721 51 C HN 0.470 nan 8.230 nan 0.000 0.300 52 H N 2.031 121.173 119.070 0.121 0.000 2.768 52 H HA 0.105 4.678 4.556 0.029 0.000 0.219 52 H C -0.135 175.289 175.328 0.161 0.000 1.898 52 H CA 0.311 56.461 56.048 0.171 0.000 1.313 52 H CB -0.684 29.216 29.762 0.231 0.000 1.701 52 H HN 0.642 nan 8.280 nan 0.000 0.534 53 D N -0.947 119.532 120.400 0.131 0.000 2.349 53 D HA -0.091 4.566 4.640 0.028 0.000 0.214 53 D C 0.441 176.770 176.300 0.047 0.000 1.063 53 D CA -0.218 53.816 54.000 0.056 0.000 0.847 53 D CB 0.121 40.929 40.800 0.015 0.000 0.933 53 D HN 0.079 nan 8.370 nan 0.000 0.513 54 N N 0.723 119.484 118.700 0.101 0.000 2.422 54 N HA 0.093 4.849 4.740 0.028 0.000 0.266 54 N C 0.591 176.173 175.510 0.119 0.000 1.007 54 N CA -0.324 52.776 53.050 0.083 0.000 0.941 54 N CB 0.879 39.412 38.487 0.077 0.000 1.115 54 N HN -0.171 nan 8.380 nan 0.000 0.492 55 M N 0.360 120.004 119.600 0.074 0.000 2.618 55 M HA 0.048 4.544 4.480 0.028 0.000 0.240 55 M C 0.050 176.406 176.300 0.094 0.000 1.123 55 M CA 0.134 55.492 55.300 0.095 0.000 1.060 55 M CB -1.103 31.518 32.600 0.034 0.000 1.535 55 M HN 0.486 nan 8.290 nan 0.000 0.507 56 D N 2.010 122.454 120.400 0.073 0.000 2.434 56 D HA -0.008 4.649 4.640 0.028 0.000 0.252 56 D C 0.843 177.180 176.300 0.061 0.000 1.185 56 D CA 0.472 54.504 54.000 0.053 0.000 0.886 56 D CB 0.910 41.732 40.800 0.037 0.000 1.148 56 D HN 0.198 nan 8.370 nan 0.000 0.483 57 K N 2.626 123.052 120.400 0.043 0.000 2.211 57 K HA -0.146 4.191 4.320 0.028 0.000 0.204 57 K C 1.161 177.775 176.600 0.022 0.000 1.047 57 K CA 1.004 57.309 56.287 0.030 0.000 0.935 57 K CB 0.194 32.694 32.500 0.001 0.000 0.728 57 K HN 0.412 nan 8.250 nan 0.000 0.452 58 K N 0.724 121.134 120.400 0.016 0.000 2.374 58 K HA 0.020 4.357 4.320 0.028 0.000 0.196 58 K C -0.026 176.573 176.600 -0.003 0.000 1.023 58 K CA -0.083 56.207 56.287 0.004 0.000 1.103 58 K CB 0.311 32.809 32.500 -0.003 0.000 0.848 58 K HN 0.012 nan 8.250 nan 0.000 0.528 59 D N 1.920 122.329 120.400 0.014 0.000 2.336 59 D HA 0.026 4.683 4.640 0.028 0.000 0.249 59 D C 0.240 176.513 176.300 -0.044 0.000 1.213 59 D CA 0.149 54.149 54.000 -0.000 0.000 0.870 59 D CB 0.840 41.662 40.800 0.038 0.000 1.076 59 D HN -0.187 nan 8.370 nan 0.000 0.483 60 K N 1.843 122.152 120.400 -0.152 0.000 2.399 60 K HA 0.096 4.433 4.320 0.028 0.000 0.204 60 K C 0.678 176.976 176.600 -0.504 0.000 1.023 60 K CA -0.222 55.794 56.287 -0.452 0.000 1.127 60 K CB 0.073 32.356 32.500 -0.362 0.000 0.856 60 K HN 0.444 nan 8.250 nan 0.000 0.514 61 S N -0.491 115.095 115.700 -0.189 0.000 2.671 61 S HA 0.427 4.914 4.470 0.028 0.000 0.272 61 S C 1.418 176.045 174.600 0.044 0.000 1.174 61 S CA -0.088 58.064 58.200 -0.080 0.000 1.004 61 S CB 1.282 64.465 63.200 -0.029 0.000 1.077 61 S HN 0.098 nan 8.310 nan 0.000 0.553 62 A N 0.158 123.023 122.820 0.076 0.000 2.172 62 A HA 0.029 4.366 4.320 0.028 0.000 0.216 62 A C 1.820 179.464 177.584 0.100 0.000 1.154 62 A CA 0.769 52.887 52.037 0.135 0.000 0.701 62 A CB -0.549 18.478 19.000 0.045 0.000 0.789 62 A HN 0.649 nan 8.150 nan 0.000 0.465 63 K N -0.046 120.409 120.400 0.092 0.000 2.361 63 K HA 0.038 4.375 4.320 0.028 0.000 0.196 63 K C 1.038 177.760 176.600 0.203 0.000 1.039 63 K CA 0.608 56.950 56.287 0.092 0.000 1.001 63 K CB -0.489 32.041 32.500 0.049 0.000 0.795 63 K HN 0.336 nan 8.250 nan 0.000 0.495 64 G N 1.318 110.262 108.800 0.240 0.000 2.389 64 G HA2 -0.041 3.936 3.960 0.028 0.000 0.287 64 G HA3 -0.041 3.936 3.960 0.028 0.000 0.287 64 G C 0.476 175.582 174.900 0.343 0.000 1.126 64 G CA -0.273 44.983 45.100 0.260 0.000 1.073 64 G HN 0.192 nan 8.290 nan 0.000 0.429 65 Y N 3.117 123.524 120.300 0.178 0.000 2.114 65 Y HA -0.189 4.372 4.550 0.018 0.000 0.284 65 Y C 2.411 178.369 175.900 0.096 0.000 1.143 65 Y CA 1.465 59.643 58.100 0.130 0.000 1.135 65 Y CB 0.066 38.590 38.460 0.106 0.000 0.980 65 Y HN 0.424 nan 8.280 nan 0.000 0.499 66 L N -0.549 120.748 121.223 0.122 0.000 2.131 66 L HA -0.239 4.118 4.340 0.028 0.000 0.210 66 L C 2.482 179.444 176.870 0.153 0.000 1.092 66 L CA 1.637 56.537 54.840 0.100 0.000 0.759 66 L CB -0.858 41.281 42.059 0.133 0.000 0.903 66 L HN 0.384 nan 8.230 nan 0.000 0.435 67 H N 0.573 119.668 119.070 0.042 0.000 2.352 67 H HA -0.153 4.411 4.556 0.013 0.000 0.299 67 H C 2.104 177.407 175.328 -0.042 0.000 1.097 67 H CA 1.594 57.658 56.048 0.025 0.000 1.311 67 H CB 0.060 29.845 29.762 0.038 0.000 1.377 67 H HN 0.253 nan 8.280 nan 0.000 0.504 68 A N 0.281 122.937 122.820 -0.273 0.000 2.067 68 A HA -0.082 4.255 4.320 0.028 0.000 0.219 68 A C 1.975 179.290 177.584 -0.449 0.000 1.158 68 A CA 1.614 53.375 52.037 -0.460 0.000 0.661 68 A CB -0.286 18.307 19.000 -0.678 0.000 0.801 68 A HN 0.472 nan 8.150 nan 0.000 0.452 69 M N -1.935 117.410 119.600 -0.424 0.000 2.516 69 M HA 0.148 4.645 4.480 0.028 0.000 0.259 69 M C 1.216 177.176 176.300 -0.568 0.000 1.146 69 M CA 1.119 56.096 55.300 -0.538 0.000 1.122 69 M CB -0.945 31.242 32.600 -0.689 0.000 1.341 69 M HN 0.579 nan 8.290 nan 0.000 0.478 70 H N -0.751 118.188 119.070 -0.219 0.000 2.788 70 H HA 0.226 4.796 4.556 0.023 0.000 0.262 70 H C 0.042 175.295 175.328 -0.125 0.000 0.968 70 H CA -0.242 55.722 56.048 -0.139 0.000 1.218 70 H CB 0.472 30.195 29.762 -0.066 0.000 1.443 70 H HN 0.136 nan 8.280 nan 0.000 0.478 71 D N 1.593 121.962 120.400 -0.051 0.000 2.329 71 D HA 0.161 4.817 4.640 0.028 0.000 0.246 71 D C 0.139 176.393 176.300 -0.078 0.000 1.111 71 D CA 0.010 53.984 54.000 -0.045 0.000 0.941 71 D CB 1.461 42.273 40.800 0.020 0.000 1.169 71 D HN 0.202 nan 8.370 nan 0.000 0.441 72 K N -0.561 119.827 120.400 -0.020 0.000 2.148 72 K HA 0.502 4.839 4.320 0.028 0.000 0.239 72 K C 0.828 177.421 176.600 -0.012 0.000 1.018 72 K CA -0.743 55.531 56.287 -0.022 0.000 0.923 72 K CB 0.906 33.404 32.500 -0.003 0.000 1.117 72 K HN 0.535 nan 8.250 nan 0.000 0.477 73 G N 1.000 109.788 108.800 -0.020 0.000 2.198 73 G HA2 -0.271 3.705 3.960 0.028 0.000 0.260 73 G HA3 -0.271 3.705 3.960 0.028 0.000 0.260 73 G C 0.099 174.981 174.900 -0.029 0.000 1.025 73 G CA 0.771 45.860 45.100 -0.018 0.000 0.769 73 G HN 0.664 nan 8.290 nan 0.000 0.507 74 T N -2.995 111.524 114.554 -0.059 0.000 2.934 74 T HA 0.614 4.980 4.350 0.028 0.000 0.283 74 T C 1.272 175.872 174.700 -0.168 0.000 1.005 74 T CA 0.129 62.175 62.100 -0.090 0.000 1.041 74 T CB 2.231 71.017 68.868 -0.135 0.000 1.042 74 T HN 0.229 nan 8.240 nan 0.000 0.505 75 K N -0.055 120.171 120.400 -0.289 0.000 2.103 75 K HA -0.037 4.299 4.320 0.028 0.000 0.207 75 K C -0.511 175.681 176.600 -0.680 0.000 1.048 75 K CA 1.063 57.018 56.287 -0.553 0.000 0.930 75 K CB -0.091 31.906 32.500 -0.838 0.000 0.716 75 K HN 0.593 nan 8.250 nan 0.000 0.444 76 F N 1.352 121.232 119.950 -0.117 0.000 2.495 76 F HA 0.351 4.882 4.527 0.006 0.000 0.327 76 F C -0.075 175.655 175.800 -0.117 0.000 1.103 76 F CA -1.332 56.601 58.000 -0.112 0.000 0.949 76 F CB 1.304 40.218 39.000 -0.144 0.000 1.142 76 F HN -0.334 nan 8.300 nan 0.000 0.457 77 K N 1.861 122.307 120.400 0.076 0.000 2.484 77 K HA 0.139 4.476 4.320 0.028 0.000 0.280 77 K C 0.371 176.934 176.600 -0.063 0.000 1.013 77 K CA 0.018 56.300 56.287 -0.008 0.000 1.029 77 K CB 0.714 33.218 32.500 0.005 0.000 0.902 77 K HN 0.852 nan 8.250 nan 0.000 0.481 78 S N 0.976 116.598 115.700 -0.128 0.000 2.686 78 S HA 0.109 4.595 4.470 0.028 0.000 0.270 78 S C 1.573 176.023 174.600 -0.250 0.000 1.194 78 S CA -0.797 57.273 58.200 -0.217 0.000 0.990 78 S CB 0.695 63.740 63.200 -0.258 0.000 1.029 78 S HN 0.651 nan 8.310 nan 0.000 0.560 79 C N 0.175 119.263 119.300 -0.354 0.000 2.388 79 C HA -0.087 4.390 4.460 0.028 0.000 0.277 79 C C 2.796 177.455 174.990 -0.552 0.000 1.210 79 C CA 0.766 59.495 59.018 -0.481 0.000 1.743 79 C CB -1.812 25.621 27.740 -0.512 0.000 2.047 79 C HN 0.752 nan 8.230 nan 0.000 0.458 80 V N 1.512 121.203 119.914 -0.371 0.000 2.343 80 V HA -0.087 4.050 4.120 0.028 0.000 0.247 80 V C 2.708 178.749 176.094 -0.090 0.000 1.051 80 V CA 2.364 64.548 62.300 -0.192 0.000 1.036 80 V CB -1.635 30.139 31.823 -0.083 0.000 0.654 80 V HN 0.697 nan 8.190 nan 0.000 0.451 81 G N -1.292 107.446 108.800 -0.103 0.000 2.446 81 G HA2 -0.360 3.617 3.960 0.028 0.000 0.217 81 G HA3 -0.360 3.617 3.960 0.028 0.000 0.217 81 G C 1.905 176.798 174.900 -0.011 0.000 1.168 81 G CA 1.295 46.365 45.100 -0.051 0.000 0.771 81 G HN 0.549 nan 8.290 nan 0.000 0.551 82 C N 0.017 119.308 119.300 -0.016 0.000 2.440 82 C HA 0.069 4.546 4.460 0.028 0.000 0.278 82 C C 2.526 177.612 174.990 0.160 0.000 1.295 82 C CA 1.149 60.204 59.018 0.063 0.000 1.738 82 C CB -1.326 26.463 27.740 0.081 0.000 1.987 82 C HN 0.626 nan 8.230 nan 0.000 0.492 83 H N -0.195 118.875 119.070 0.000 0.000 2.421 83 H HA -0.079 4.496 4.556 0.031 0.000 0.298 83 H C 2.207 177.533 175.328 -0.003 0.000 1.087 83 H CA 1.465 57.513 56.048 0.000 0.000 1.330 83 H CB -0.055 29.706 29.762 -0.002 0.000 1.388 83 H HN 0.448 nan 8.280 nan 0.000 0.526 84 L N 0.669 121.966 121.223 0.123 0.000 2.046 84 L HA -0.178 4.179 4.340 0.028 0.000 0.208 84 L C 2.506 179.403 176.870 0.044 0.000 1.077 84 L CA 0.968 55.847 54.840 0.064 0.000 0.747 84 L CB -0.135 41.949 42.059 0.041 0.000 0.896 84 L HN 0.286 nan 8.230 nan 0.000 0.432 85 E N -0.444 119.783 120.200 0.044 0.000 2.106 85 E HA -0.137 4.230 4.350 0.028 0.000 0.192 85 E C 2.194 178.807 176.600 0.023 0.000 0.984 85 E CA 1.548 57.966 56.400 0.029 0.000 0.806 85 E CB -0.259 29.458 29.700 0.029 0.000 0.750 85 E HN 0.440 nan 8.360 nan 0.000 0.458 86 T N 1.120 115.691 114.554 0.029 0.000 2.777 86 T HA -0.089 4.278 4.350 0.028 0.000 0.266 86 T C 1.920 176.609 174.700 -0.017 0.000 1.040 86 T CA 1.462 63.562 62.100 -0.001 0.000 1.141 86 T CB -0.141 68.713 68.868 -0.024 0.000 0.868 86 T HN 0.244 nan 8.240 nan 0.000 0.444 87 A N 0.692 123.507 122.820 -0.010 0.000 1.968 87 A HA 0.412 4.749 4.320 0.028 0.000 0.217 87 A C 1.943 179.523 177.584 -0.006 0.000 1.169 87 A CA 1.521 53.549 52.037 -0.015 0.000 0.638 87 A CB -1.266 17.731 19.000 -0.004 0.000 0.812 87 A HN 0.723 nan 8.150 nan 0.000 0.446 88 G N -1.008 107.793 108.800 0.003 0.000 2.591 88 G HA2 -0.077 3.899 3.960 0.028 0.000 0.298 88 G HA3 -0.077 3.899 3.960 0.028 0.000 0.298 88 G C 1.164 176.066 174.900 0.003 0.000 1.195 88 G CA 1.231 46.333 45.100 0.003 0.000 0.989 88 G HN 1.601 nan 8.290 nan 0.000 0.551 89 A N -0.155 122.665 122.820 0.000 0.000 2.345 89 A HA 0.438 4.775 4.320 0.028 0.000 0.225 89 A C 0.922 178.505 177.584 -0.001 0.000 1.243 89 A CA 1.303 53.340 52.037 0.001 0.000 0.875 89 A CB 0.014 19.014 19.000 0.000 0.000 0.929 89 A HN 0.686 nan 8.150 nan 0.000 0.502 90 D N 0.986 121.384 120.400 -0.004 0.000 2.383 90 D HA 0.407 5.063 4.640 0.028 0.000 0.245 90 D C 1.305 177.603 176.300 -0.004 0.000 1.263 90 D CA 0.550 54.545 54.000 -0.007 0.000 0.936 90 D CB 0.943 41.736 40.800 -0.013 0.000 1.053 90 D HN 0.186 nan 8.370 nan 0.000 0.507 91 A N 4.195 127.014 122.820 -0.002 0.000 1.940 91 A HA -0.138 4.199 4.320 0.028 0.000 0.219 91 A C 2.141 179.725 177.584 0.000 0.000 1.176 91 A CA 1.907 53.945 52.037 0.002 0.000 0.631 91 A CB -0.438 18.564 19.000 0.003 0.000 0.814 91 A HN 0.628 nan 8.150 nan 0.000 0.446 92 A N -0.567 122.250 122.820 -0.005 0.000 1.877 92 A HA -0.132 4.205 4.320 0.028 0.000 0.216 92 A C 2.112 179.689 177.584 -0.012 0.000 1.186 92 A CA 1.765 53.797 52.037 -0.007 0.000 0.620 92 A CB -0.338 18.655 19.000 -0.011 0.000 0.822 92 A HN 0.325 nan 8.150 nan 0.000 0.443 93 K N 0.122 120.511 120.400 -0.019 0.000 2.148 93 K HA -0.046 4.291 4.320 0.028 0.000 0.204 93 K C 1.889 178.477 176.600 -0.020 0.000 1.050 93 K CA 1.258 57.526 56.287 -0.032 0.000 0.942 93 K CB -0.289 32.186 32.500 -0.041 0.000 0.724 93 K HN 0.519 nan 8.250 nan 0.000 0.446 94 K N 0.784 121.182 120.400 -0.003 0.000 2.057 94 K HA -0.177 4.160 4.320 0.028 0.000 0.207 94 K C 2.104 178.718 176.600 0.023 0.000 1.049 94 K CA 1.291 57.587 56.287 0.014 0.000 0.931 94 K CB -0.047 32.463 32.500 0.016 0.000 0.714 94 K HN -0.107 nan 8.250 nan 0.000 0.440 95 K N 1.862 122.272 120.400 0.016 0.000 2.002 95 K HA -0.197 4.140 4.320 0.028 0.000 0.209 95 K C 1.936 178.551 176.600 0.024 0.000 1.048 95 K CA 1.841 58.142 56.287 0.023 0.000 0.930 95 K CB -0.193 32.317 32.500 0.016 0.000 0.714 95 K HN 0.189 nan 8.250 nan 0.000 0.438 96 E N -0.074 120.129 120.200 0.006 0.000 2.077 96 E HA -0.178 4.189 4.350 0.028 0.000 0.193 96 E C 1.579 178.178 176.600 -0.001 0.000 0.989 96 E CA 1.496 57.893 56.400 -0.005 0.000 0.800 96 E CB -0.035 29.647 29.700 -0.030 0.000 0.746 96 E HN 0.414 nan 8.360 nan 0.000 0.452 97 L N -0.240 120.982 121.223 -0.003 0.000 2.556 97 L HA 0.146 4.502 4.340 0.028 0.000 0.226 97 L C 1.974 178.959 176.870 0.192 0.000 1.089 97 L CA 0.918 55.781 54.840 0.039 0.000 0.864 97 L CB 0.557 42.522 42.059 -0.157 0.000 1.067 97 L HN 0.228 nan 8.230 nan 0.000 0.477 98 T N -4.374 110.248 114.554 0.112 0.000 3.087 98 T HA 0.202 4.568 4.350 0.028 0.000 0.283 98 T C 0.959 175.717 174.700 0.097 0.000 0.956 98 T CA 0.149 62.315 62.100 0.111 0.000 0.894 98 T CB 0.208 69.131 68.868 0.091 0.000 1.160 98 T HN 0.078 nan 8.240 nan 0.000 0.532 99 G N 0.320 109.172 108.800 0.086 0.000 2.432 99 G HA2 0.323 4.299 3.960 0.028 0.000 0.239 99 G HA3 0.323 4.299 3.960 0.028 0.000 0.239 99 G C 0.982 175.963 174.900 0.135 0.000 1.291 99 G CA -0.225 44.928 45.100 0.089 0.000 0.863 99 G HN 0.464 nan 8.290 nan 0.000 0.560 100 C N 0.601 119.978 119.300 0.128 0.000 2.481 100 C HA 0.204 4.680 4.460 0.028 0.000 0.275 100 C C 1.234 176.313 174.990 0.148 0.000 1.419 100 C CA 0.391 59.505 59.018 0.161 0.000 1.773 100 C CB -1.589 26.195 27.740 0.074 0.000 1.862 100 C HN 0.773 nan 8.230 nan 0.000 0.530 101 K N -1.091 119.376 120.400 0.111 0.000 2.527 101 K HA 0.526 4.863 4.320 0.028 0.000 0.260 101 K C 0.224 176.872 176.600 0.080 0.000 0.937 101 K CA -0.055 56.288 56.287 0.094 0.000 0.826 101 K CB 1.206 33.736 32.500 0.050 0.000 1.359 101 K HN 0.120 nan 8.250 nan 0.000 0.434 102 G N 0.823 109.669 108.800 0.076 0.000 2.160 102 G HA2 -0.315 3.662 3.960 0.028 0.000 0.251 102 G HA3 -0.315 3.662 3.960 0.028 0.000 0.251 102 G C -0.067 174.865 174.900 0.052 0.000 1.008 102 G CA 0.645 45.778 45.100 0.054 0.000 0.724 102 G HN 1.126 nan 8.290 nan 0.000 0.514 103 S N -1.709 114.033 115.700 0.069 0.000 2.766 103 S HA 0.708 5.195 4.470 0.028 0.000 0.307 103 S C 1.047 175.668 174.600 0.034 0.000 1.121 103 S CA -0.223 58.007 58.200 0.051 0.000 0.980 103 S CB 1.635 64.874 63.200 0.065 0.000 1.159 103 S HN 0.156 nan 8.310 nan 0.000 0.546 104 K N -0.583 119.826 120.400 0.016 0.000 2.504 104 K HA 0.090 4.426 4.320 0.028 0.000 0.195 104 K C 1.243 177.837 176.600 -0.010 0.000 1.036 104 K CA 0.557 56.847 56.287 0.004 0.000 0.984 104 K CB -0.448 32.048 32.500 -0.007 0.000 0.788 104 K HN 0.552 nan 8.250 nan 0.000 0.488 105 C N -0.364 118.904 119.300 -0.053 0.000 2.543 105 C HA 0.099 4.575 4.460 0.028 0.000 0.289 105 C C 0.739 175.574 174.990 -0.259 0.000 1.368 105 C CA -0.076 58.819 59.018 -0.204 0.000 1.778 105 C CB -0.203 27.323 27.740 -0.358 0.000 2.155 105 C HN 0.363 nan 8.230 nan 0.000 0.529 106 H N 1.119 120.228 119.070 0.065 0.000 2.762 106 H HA 0.333 4.905 4.556 0.026 0.000 0.310 106 H C 0.134 175.490 175.328 0.045 0.000 1.004 106 H CA -0.174 55.909 56.048 0.058 0.000 1.267 106 H CB 1.083 30.884 29.762 0.065 0.000 1.437 106 H HN 0.405 nan 8.280 nan 0.000 0.498 107 S N 0.000 115.787 115.700 0.145 0.000 2.498 107 S HA 0.000 4.487 4.470 0.028 0.000 0.327 107 S CA 0.000 58.254 58.200 0.089 0.000 1.107 107 S CB 0.000 63.239 63.200 0.066 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517