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 3kiq_1_p DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 1.814 121.719 119.914 -0.015 0.000 2.715 2 V HA 0.522 4.642 4.120 0.000 0.000 0.299 2 V C -0.294 175.770 176.094 -0.049 0.000 1.054 2 V CA 0.402 62.672 62.300 -0.050 0.000 1.077 2 V CB 0.574 32.355 31.823 -0.071 0.000 0.972 2 V HN 0.851 nan 8.190 nan 0.000 0.484 3 K N 4.560 124.914 120.400 -0.076 0.000 2.439 3 K HA 0.648 4.968 4.320 0.000 0.000 0.260 3 K C -1.796 174.754 176.600 -0.083 0.000 1.032 3 K CA -0.967 55.288 56.287 -0.054 0.000 0.882 3 K CB 2.195 34.677 32.500 -0.029 0.000 1.420 3 K HN 0.524 nan 8.250 nan 0.000 0.455 4 I N 2.350 122.894 120.570 -0.044 0.000 2.411 4 I HA 0.339 4.509 4.170 0.000 0.000 0.284 4 I C -0.276 175.828 176.117 -0.022 0.000 1.012 4 I CA -0.236 61.038 61.300 -0.044 0.000 1.119 4 I CB 1.283 39.278 38.000 -0.008 0.000 1.261 4 I HN 0.553 nan 8.210 nan 0.000 0.448 5 R N 4.517 125.004 120.500 -0.022 0.000 2.906 5 R HA 0.799 5.139 4.340 0.000 0.000 0.258 5 R C -1.737 174.580 176.300 0.029 0.000 1.156 5 R CA -1.033 55.067 56.100 -0.001 0.000 0.996 5 R CB 0.939 31.243 30.300 0.007 0.000 1.259 5 R HN 0.154 nan 8.270 nan 0.000 0.462 6 L N 0.933 122.192 121.223 0.060 0.000 2.307 6 L HA 0.571 4.911 4.340 0.000 0.000 0.282 6 L C -0.286 176.720 176.870 0.226 0.000 1.051 6 L CA -0.221 54.721 54.840 0.170 0.000 0.804 6 L CB 1.664 43.794 42.059 0.117 0.000 1.197 6 L HN 0.853 nan 8.230 nan 0.000 0.431 7 A N 4.179 127.136 122.820 0.228 0.000 2.508 7 A HA 0.478 4.798 4.320 0.000 0.000 0.336 7 A C 0.236 177.715 177.584 -0.175 0.000 1.360 7 A CA -0.685 51.368 52.037 0.027 0.000 0.841 7 A CB 0.016 19.035 19.000 0.033 0.000 1.136 7 A HN 0.699 nan 8.150 nan 0.000 0.489 8 R N 1.248 121.616 120.500 -0.219 0.000 2.619 8 R HA 0.254 4.594 4.340 0.000 0.000 0.268 8 R C -0.881 175.053 176.300 -0.610 0.000 0.990 8 R CA 1.197 56.991 56.100 -0.509 0.000 1.092 8 R CB 0.127 30.150 30.300 -0.462 0.000 0.935 8 R HN 0.593 nan 8.270 nan 0.000 0.415 9 F N 0.643 120.507 119.950 -0.144 0.000 3.585 9 F HA 0.454 4.981 4.527 0.000 0.000 0.307 9 F C 1.311 177.073 175.800 -0.064 0.000 1.405 9 F CA 0.410 58.377 58.000 -0.054 0.000 0.986 9 F CB -0.223 38.781 39.000 0.006 0.000 1.695 9 F HN 0.757 nan 8.300 nan 0.000 0.470 10 G N 0.644 109.569 108.800 0.209 0.000 2.596 10 G HA2 -0.138 3.822 3.960 0.000 0.000 0.295 10 G HA3 -0.138 3.822 3.960 0.000 0.000 0.295 10 G C -0.296 174.621 174.900 0.029 0.000 1.240 10 G CA 0.104 45.228 45.100 0.041 0.000 0.985 10 G HN 0.801 nan 8.290 nan 0.000 0.555 11 S N -0.732 114.984 115.700 0.027 0.000 2.810 11 S HA 0.621 5.091 4.470 0.000 0.000 0.315 11 S C 0.074 174.668 174.600 -0.010 0.000 1.138 11 S CA -0.297 57.907 58.200 0.005 0.000 0.889 11 S CB 1.863 65.069 63.200 0.009 0.000 1.236 11 S HN 0.829 nan 8.310 nan 0.000 0.548 12 K N 0.525 120.898 120.400 -0.045 0.000 2.319 12 K HA 0.034 4.354 4.320 0.000 0.000 0.265 12 K C -0.416 176.155 176.600 -0.048 0.000 1.000 12 K CA 0.139 56.346 56.287 -0.133 0.000 0.943 12 K CB 0.014 32.391 32.500 -0.206 0.000 0.950 12 K HN 0.704 nan 8.250 nan 0.000 0.485 13 H N 0.481 119.557 119.070 0.011 0.000 2.636 13 H HA -0.225 4.331 4.556 0.000 0.000 0.312 13 H C -0.733 174.610 175.328 0.025 0.000 1.106 13 H CA 1.282 57.338 56.048 0.015 0.000 1.139 13 H CB -1.242 28.526 29.762 0.011 0.000 1.423 13 H HN 0.618 nan 8.280 nan 0.000 0.407 14 N N -0.707 118.065 118.700 0.120 0.000 2.725 14 N HA 0.165 4.906 4.740 0.000 0.000 0.225 14 N C -3.014 172.590 175.510 0.157 0.000 1.465 14 N CA -0.984 52.148 53.050 0.137 0.000 0.830 14 N CB 0.857 39.428 38.487 0.140 0.000 1.460 14 N HN -0.080 nan 8.380 nan 0.000 0.538 15 P HA 0.158 nan 4.420 nan 0.000 0.268 15 P C -1.020 176.247 177.300 -0.055 0.000 1.208 15 P CA 0.647 63.712 63.100 -0.059 0.000 0.777 15 P CB 0.336 32.045 31.700 0.014 0.000 0.875 16 H N -0.162 118.802 119.070 -0.177 0.000 3.394 16 H HA 0.255 4.811 4.556 0.000 0.000 0.354 16 H C -0.835 174.522 175.328 0.049 0.000 1.495 16 H CA -0.216 55.846 56.048 0.024 0.000 1.652 16 H CB -0.244 29.553 29.762 0.060 0.000 2.204 16 H HN 0.288 nan 8.280 nan 0.000 0.494 17 Y N 0.998 121.453 120.300 0.258 0.000 2.436 17 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 17 Y C 0.735 176.880 175.900 0.408 0.000 1.318 17 Y CA -0.886 57.400 58.100 0.310 0.000 1.493 17 Y CB 0.920 39.548 38.460 0.279 0.000 1.547 17 Y HN 0.348 nan 8.280 nan 0.000 0.549 18 R N 0.985 121.811 120.500 0.542 0.000 2.921 18 R HA 0.337 4.677 4.340 0.000 0.000 0.269 18 R C -1.808 174.629 176.300 0.228 0.000 1.696 18 R CA -0.552 55.797 56.100 0.416 0.000 1.161 18 R CB 0.171 30.780 30.300 0.516 0.000 1.337 18 R HN 0.597 nan 8.270 nan 0.000 0.496 19 I N 2.897 123.575 120.570 0.181 0.000 2.989 19 I HA -0.110 4.060 4.170 0.000 0.000 0.311 19 I C 0.205 176.304 176.117 -0.031 0.000 1.221 19 I CA 1.167 62.504 61.300 0.062 0.000 1.449 19 I CB 0.621 38.634 38.000 0.022 0.000 1.325 19 I HN 0.265 nan 8.210 nan 0.000 0.557 20 V N 6.999 126.866 119.914 -0.077 0.000 3.147 20 V HA 0.483 4.603 4.120 0.000 0.000 0.299 20 V C -1.356 174.637 176.094 -0.169 0.000 1.302 20 V CA -0.869 61.311 62.300 -0.201 0.000 1.015 20 V CB 2.488 34.065 31.823 -0.410 0.000 1.086 20 V HN 0.420 nan 8.190 nan 0.000 0.437 21 V N 5.071 124.839 119.914 -0.243 0.000 2.439 21 V HA 0.903 5.023 4.120 0.000 0.000 0.282 21 V C -0.094 175.863 176.094 -0.229 0.000 1.039 21 V CA 1.164 63.261 62.300 -0.339 0.000 0.913 21 V CB 1.269 32.611 31.823 -0.802 0.000 0.983 21 V HN 1.285 nan 8.190 nan 0.000 0.460 22 T N 4.111 118.563 114.554 -0.170 0.000 2.775 22 T HA 0.208 4.558 4.350 0.000 0.000 0.320 22 T C -1.665 172.992 174.700 -0.072 0.000 1.597 22 T CA -0.606 61.449 62.100 -0.075 0.000 1.022 22 T CB 1.569 70.455 68.868 0.030 0.000 1.485 22 T HN 0.870 nan 8.240 nan 0.000 0.494 23 D N 1.674 122.048 120.400 -0.043 0.000 2.348 23 D HA 0.385 5.025 4.640 0.000 0.000 0.253 23 D C 1.414 177.705 176.300 -0.014 0.000 1.161 23 D CA 0.348 54.330 54.000 -0.030 0.000 0.876 23 D CB 1.686 42.475 40.800 -0.018 0.000 1.160 23 D HN 0.705 nan 8.370 nan 0.000 0.459 24 A N 5.571 128.383 122.820 -0.014 0.000 1.997 24 A HA -0.235 4.086 4.320 0.000 0.000 0.221 24 A C 1.860 179.443 177.584 -0.001 0.000 1.172 24 A CA 1.244 53.278 52.037 -0.006 0.000 0.645 24 A CB -0.270 18.727 19.000 -0.004 0.000 0.813 24 A HN 0.725 nan 8.150 nan 0.000 0.454 25 R N -0.873 119.626 120.500 -0.001 0.000 2.346 25 R HA 0.071 4.411 4.340 0.000 0.000 0.199 25 R C 0.379 176.679 176.300 0.001 0.000 1.015 25 R CA -0.007 56.094 56.100 0.000 0.000 1.058 25 R CB -0.083 30.217 30.300 0.001 0.000 0.921 25 R HN 0.286 nan 8.270 nan 0.000 0.475 26 R N 1.853 122.354 120.500 0.003 0.000 2.541 26 R HA 0.217 4.557 4.340 0.000 0.000 0.263 26 R C 0.416 176.720 176.300 0.006 0.000 1.112 26 R CA -0.239 55.864 56.100 0.006 0.000 1.170 26 R CB 0.654 30.962 30.300 0.013 0.000 1.167 26 R HN 0.039 nan 8.270 nan 0.000 0.582 27 K N 1.009 121.412 120.400 0.005 0.000 2.107 27 K HA 0.158 4.478 4.320 0.000 0.000 0.251 27 K C 1.196 177.797 176.600 0.002 0.000 1.012 27 K CA -0.506 55.780 56.287 -0.001 0.000 0.920 27 K CB 0.996 33.492 32.500 -0.007 0.000 1.033 27 K HN 0.441 nan 8.250 nan 0.000 0.478 28 R N 0.986 121.481 120.500 -0.009 0.000 2.088 28 R HA -0.161 4.179 4.340 0.000 0.000 0.232 28 R C 0.501 176.781 176.300 -0.033 0.000 1.136 28 R CA 2.181 58.273 56.100 -0.013 0.000 0.926 28 R CB -0.110 30.176 30.300 -0.023 0.000 0.837 28 R HN 0.598 nan 8.270 nan 0.000 0.429 29 D N 0.167 120.519 120.400 -0.080 0.000 2.352 29 D HA 0.139 4.779 4.640 0.000 0.000 0.236 29 D C 0.325 176.608 176.300 -0.029 0.000 1.148 29 D CA 0.511 54.425 54.000 -0.143 0.000 0.844 29 D CB 0.330 40.992 40.800 -0.230 0.000 0.933 29 D HN 0.427 nan 8.370 nan 0.000 0.507 30 G N 0.182 108.987 108.800 0.008 0.000 2.535 30 G HA2 0.118 4.078 3.960 0.000 0.000 0.282 30 G HA3 0.118 4.078 3.960 0.000 0.000 0.282 30 G C -0.065 174.842 174.900 0.012 0.000 1.350 30 G CA -0.774 44.333 45.100 0.011 0.000 1.039 30 G HN 0.071 nan 8.290 nan 0.000 0.509 31 K N 0.114 120.490 120.400 -0.040 0.000 2.453 31 K HA 0.100 4.421 4.320 0.000 0.000 0.280 31 K C -0.600 175.978 176.600 -0.035 0.000 1.045 31 K CA 0.010 56.226 56.287 -0.118 0.000 1.059 31 K CB -0.178 32.269 32.500 -0.088 0.000 0.901 31 K HN 0.502 nan 8.250 nan 0.000 0.475 32 Y N 2.894 123.211 120.300 0.028 0.000 2.496 32 Y HA 0.304 4.854 4.550 0.000 0.000 0.331 32 Y C 1.014 176.903 175.900 -0.018 0.000 1.140 32 Y CA -1.608 56.492 58.100 0.000 0.000 1.166 32 Y CB 0.524 38.999 38.460 0.026 0.000 1.249 32 Y HN 0.242 nan 8.280 nan 0.000 0.479 33 I N 0.236 120.921 120.570 0.191 0.000 2.113 33 I HA -0.093 4.077 4.170 0.000 0.000 0.238 33 I C 0.641 176.877 176.117 0.198 0.000 1.070 33 I CA 1.433 62.778 61.300 0.074 0.000 1.332 33 I CB -0.985 36.901 38.000 -0.190 0.000 1.044 33 I HN 0.883 nan 8.210 nan 0.000 0.402 34 E N 0.488 120.799 120.200 0.184 0.000 2.372 34 E HA 0.242 4.592 4.350 0.000 0.000 0.279 34 E C -1.016 175.580 176.600 -0.007 0.000 0.946 34 E CA -0.679 55.853 56.400 0.221 0.000 0.769 34 E CB 2.439 32.323 29.700 0.306 0.000 1.230 34 E HN 0.067 nan 8.360 nan 0.000 0.442 35 K N 4.541 124.936 120.400 -0.008 0.000 2.201 35 K HA 0.384 4.704 4.320 0.000 0.000 0.278 35 K C -0.094 176.499 176.600 -0.012 0.000 1.027 35 K CA -0.414 55.753 56.287 -0.198 0.000 0.909 35 K CB 0.477 32.923 32.500 -0.089 0.000 1.062 35 K HN 0.532 nan 8.250 nan 0.000 0.465 36 I N 0.974 121.530 120.570 -0.024 0.000 2.948 36 I HA 0.471 4.641 4.170 0.000 0.000 0.308 36 I C -0.371 175.747 176.117 0.002 0.000 1.478 36 I CA -0.542 60.776 61.300 0.031 0.000 0.843 36 I CB 0.995 39.043 38.000 0.081 0.000 2.100 36 I HN 0.762 nan 8.210 nan 0.000 0.625 37 G N 2.354 111.163 108.800 0.015 0.000 2.784 37 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 37 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 37 G C -0.922 174.004 174.900 0.044 0.000 1.156 37 G CA -0.400 44.660 45.100 -0.066 0.000 0.757 37 G HN 0.774 nan 8.290 nan 0.000 0.642 38 Y N -0.425 119.945 120.300 0.118 0.000 2.645 38 Y HA 0.904 5.454 4.550 0.000 0.000 0.341 38 Y C 0.176 176.253 175.900 0.295 0.000 1.234 38 Y CA -1.434 56.783 58.100 0.195 0.000 1.352 38 Y CB 1.001 39.562 38.460 0.168 0.000 1.556 38 Y HN 1.527 nan 8.280 nan 0.000 0.607 39 Y N 0.440 120.982 120.300 0.404 0.000 2.168 39 Y HA 0.202 4.752 4.550 0.000 0.000 0.313 39 Y C -2.298 173.805 175.900 0.339 0.000 1.290 39 Y CA -1.791 56.480 58.100 0.285 0.000 1.410 39 Y CB 0.625 39.182 38.460 0.161 0.000 1.306 39 Y HN 0.788 nan 8.280 nan 0.000 0.384 40 D N 9.096 129.364 120.400 -0.221 0.000 2.396 40 D HA 0.379 5.019 4.640 0.000 0.000 0.225 40 D C -1.916 174.014 176.300 -0.616 0.000 1.121 40 D CA -2.500 51.249 54.000 -0.418 0.000 0.853 40 D CB 1.776 42.486 40.800 -0.150 0.000 1.043 40 D HN 0.381 nan 8.370 nan 0.000 0.500 41 P HA -0.049 nan 4.420 nan 0.000 0.239 41 P C 0.598 177.775 177.300 -0.206 0.000 1.184 41 P CA 0.440 63.303 63.100 -0.393 0.000 0.760 41 P CB 0.398 32.036 31.700 -0.105 0.000 0.884 42 R N -0.228 120.124 120.500 -0.247 0.000 2.404 42 R HA 0.139 4.479 4.340 0.000 0.000 0.237 42 R C 0.266 176.393 176.300 -0.288 0.000 0.907 42 R CA -0.228 55.744 56.100 -0.214 0.000 1.063 42 R CB 0.066 30.282 30.300 -0.140 0.000 1.134 42 R HN -0.066 nan 8.270 nan 0.000 0.529 43 K N 0.379 120.577 120.400 -0.336 0.000 3.035 43 K HA -0.147 4.173 4.320 0.000 0.000 0.262 43 K C 0.357 176.857 176.600 -0.167 0.000 1.024 43 K CA 1.303 57.330 56.287 -0.433 0.000 0.748 43 K CB -2.425 29.385 32.500 -1.149 0.000 1.247 43 K HN 0.338 nan 8.250 nan 0.000 0.482 44 T N -2.727 111.793 114.554 -0.057 0.000 3.361 44 T HA 0.085 4.435 4.350 0.000 0.000 0.251 44 T C 0.418 175.157 174.700 0.065 0.000 1.131 44 T CA 0.215 62.316 62.100 0.001 0.000 1.001 44 T CB 0.111 68.996 68.868 0.028 0.000 1.003 44 T HN 0.254 nan 8.240 nan 0.000 0.558 45 T N 2.305 116.929 114.554 0.118 0.000 2.942 45 T HA 0.374 4.724 4.350 0.000 0.000 0.327 45 T C -2.481 172.387 174.700 0.280 0.000 1.360 45 T CA -1.161 61.043 62.100 0.173 0.000 1.055 45 T CB 2.471 71.449 68.868 0.184 0.000 1.261 45 T HN -0.225 nan 8.240 nan 0.000 0.485 46 P HA 0.102 nan 4.420 nan 0.000 0.242 46 P C -0.221 177.219 177.300 0.234 0.000 1.198 46 P CA 0.750 63.998 63.100 0.247 0.000 0.756 46 P CB 0.272 32.061 31.700 0.148 0.000 0.911 47 D N -0.027 120.527 120.400 0.258 0.000 2.945 47 D HA 0.053 4.693 4.640 0.000 0.000 0.369 47 D C 0.543 176.987 176.300 0.240 0.000 1.294 47 D CA -0.333 53.767 54.000 0.166 0.000 0.778 47 D CB -0.199 40.717 40.800 0.194 0.000 1.188 47 D HN 0.314 nan 8.370 nan 0.000 0.479 48 W N 1.440 122.828 121.300 0.147 0.000 3.441 48 W HA 0.407 5.067 4.660 0.000 0.000 0.361 48 W C -0.443 176.202 176.519 0.211 0.000 1.184 48 W CA -0.474 56.958 57.345 0.145 0.000 1.746 48 W CB -0.533 28.964 29.460 0.061 0.000 0.961 48 W HN -0.003 nan 8.180 nan 0.000 0.787 49 L N 1.259 122.450 121.223 -0.053 0.000 4.439 49 L HA 0.317 4.657 4.340 0.000 0.000 0.261 49 L C -1.702 174.962 176.870 -0.343 0.000 1.052 49 L CA -0.813 53.930 54.840 -0.160 0.000 1.191 49 L CB 0.614 42.521 42.059 -0.253 0.000 1.969 49 L HN -0.027 nan 8.230 nan 0.000 0.580 50 K N 3.580 123.658 120.400 -0.537 0.000 2.435 50 K HA 0.943 5.263 4.320 0.000 0.000 0.251 50 K C -1.921 174.458 176.600 -0.367 0.000 0.954 50 K CA -0.578 55.412 56.287 -0.496 0.000 0.820 50 K CB 2.646 34.706 32.500 -0.733 0.000 1.292 50 K HN 0.455 nan 8.250 nan 0.000 0.436 51 V N 2.405 122.188 119.914 -0.219 0.000 2.752 51 V HA 0.092 4.212 4.120 0.000 0.000 0.302 51 V C -0.782 175.262 176.094 -0.085 0.000 1.133 51 V CA -1.019 61.199 62.300 -0.136 0.000 0.919 51 V CB 1.808 33.562 31.823 -0.114 0.000 1.026 51 V HN 0.787 nan 8.190 nan 0.000 0.429 52 D N 3.514 123.886 120.400 -0.048 0.000 2.767 52 D HA 0.059 4.700 4.640 0.000 0.000 0.231 52 D C 1.532 177.816 176.300 -0.026 0.000 1.105 52 D CA 0.374 54.359 54.000 -0.025 0.000 1.024 52 D CB 0.557 41.359 40.800 0.004 0.000 1.123 52 D HN 0.504 nan 8.370 nan 0.000 0.470 53 V N 0.256 120.142 119.914 -0.047 0.000 2.353 53 V HA -0.325 3.795 4.120 0.000 0.000 0.260 53 V C 2.085 178.149 176.094 -0.050 0.000 1.091 53 V CA 1.627 63.893 62.300 -0.058 0.000 1.088 53 V CB -0.528 31.257 31.823 -0.063 0.000 0.672 53 V HN 0.282 nan 8.190 nan 0.000 0.455 54 E N 0.462 120.638 120.200 -0.040 0.000 2.049 54 E HA -0.216 4.134 4.350 0.000 0.000 0.198 54 E C 2.496 179.077 176.600 -0.032 0.000 1.007 54 E CA 2.041 58.418 56.400 -0.038 0.000 0.809 54 E CB -0.318 29.359 29.700 -0.039 0.000 0.749 54 E HN 0.663 nan 8.360 nan 0.000 0.450 55 R N 0.012 120.497 120.500 -0.025 0.000 2.062 55 R HA 0.024 4.364 4.340 0.000 0.000 0.229 55 R C 2.387 178.727 176.300 0.067 0.000 1.128 55 R CA 0.935 57.024 56.100 -0.018 0.000 0.960 55 R CB -0.654 29.653 30.300 0.012 0.000 0.855 55 R HN 0.120 nan 8.270 nan 0.000 0.432 56 A N 1.743 124.605 122.820 0.070 0.000 1.971 56 A HA -0.252 4.068 4.320 0.000 0.000 0.222 56 A C 2.244 179.838 177.584 0.017 0.000 1.182 56 A CA 1.714 53.793 52.037 0.070 0.000 0.649 56 A CB -0.487 18.497 19.000 -0.026 0.000 0.818 56 A HN 0.275 nan 8.150 nan 0.000 0.458 57 R N -2.574 117.901 120.500 -0.041 0.000 2.062 57 R HA -0.092 4.249 4.340 0.000 0.000 0.229 57 R C 2.186 178.454 176.300 -0.053 0.000 1.128 57 R CA 1.454 57.504 56.100 -0.083 0.000 0.960 57 R CB -0.586 29.658 30.300 -0.093 0.000 0.855 57 R HN 0.700 nan 8.270 nan 0.000 0.432 58 Y N 0.497 120.703 120.300 -0.157 0.000 2.014 58 Y HA -0.341 4.209 4.550 0.000 0.000 0.272 58 Y C 1.812 177.605 175.900 -0.178 0.000 1.164 58 Y CA 1.839 59.793 58.100 -0.243 0.000 1.114 58 Y CB -0.756 37.440 38.460 -0.439 0.000 0.961 58 Y HN 0.092 nan 8.280 nan 0.000 0.489 59 W N 0.263 121.657 121.300 0.157 0.000 2.336 59 W HA -0.241 4.419 4.660 0.000 0.000 0.277 59 W C 2.195 178.660 176.519 -0.089 0.000 1.211 59 W CA 0.867 58.244 57.345 0.054 0.000 1.187 59 W CB -0.259 29.273 29.460 0.120 0.000 1.132 59 W HN 0.200 nan 8.180 nan 0.000 0.562 60 L N -0.274 120.996 121.223 0.079 0.000 2.209 60 L HA -0.126 4.215 4.340 0.000 0.000 0.207 60 L C 2.682 179.510 176.870 -0.069 0.000 1.094 60 L CA 1.288 56.130 54.840 0.003 0.000 0.790 60 L CB -0.816 41.210 42.059 -0.056 0.000 0.932 60 L HN -0.047 nan 8.230 nan 0.000 0.447 61 S N -0.121 115.478 115.700 -0.168 0.000 2.423 61 S HA -0.099 4.371 4.470 0.000 0.000 0.231 61 S C 1.502 175.971 174.600 -0.219 0.000 1.014 61 S CA 0.954 59.031 58.200 -0.205 0.000 0.965 61 S CB -0.568 62.467 63.200 -0.275 0.000 0.785 61 S HN 0.306 nan 8.310 nan 0.000 0.495 62 V N -1.802 117.952 119.914 -0.267 0.000 3.514 62 V HA 0.643 4.763 4.120 0.000 0.000 0.301 62 V C 0.917 176.996 176.094 -0.026 0.000 1.346 62 V CA -0.407 61.790 62.300 -0.171 0.000 1.156 62 V CB -1.215 30.475 31.823 -0.221 0.000 1.029 62 V HN 0.810 nan 8.190 nan 0.000 0.428 63 G N 0.073 108.864 108.800 -0.015 0.000 3.429 63 G HA2 0.388 4.348 3.960 0.000 0.000 0.605 63 G HA3 0.388 4.348 3.960 0.000 0.000 0.605 63 G C -0.268 174.666 174.900 0.058 0.000 0.973 63 G CA 0.004 45.116 45.100 0.021 0.000 0.774 63 G HN 2.102 nan 8.290 nan 0.000 0.422 64 A N 3.646 126.501 122.820 0.058 0.000 2.626 64 A HA 0.643 4.963 4.320 0.000 0.000 0.293 64 A C 0.002 177.613 177.584 0.044 0.000 1.111 64 A CA -0.495 51.576 52.037 0.057 0.000 0.874 64 A CB 0.885 19.944 19.000 0.099 0.000 1.451 64 A HN 0.837 nan 8.150 nan 0.000 0.396 65 Q N 2.645 122.463 119.800 0.031 0.000 2.330 65 Q HA 0.291 4.631 4.340 0.000 0.000 0.279 65 Q C -2.381 173.637 176.000 0.030 0.000 1.024 65 Q CA -0.756 55.068 55.803 0.034 0.000 0.900 65 Q CB 0.757 29.509 28.738 0.023 0.000 1.221 65 Q HN 0.584 nan 8.270 nan 0.000 0.396 66 P HA 0.226 nan 4.420 nan 0.000 0.295 66 P C -0.730 176.584 177.300 0.024 0.000 1.319 66 P CA -0.538 62.586 63.100 0.039 0.000 0.940 66 P CB 1.302 33.050 31.700 0.080 0.000 1.192 67 T N 0.985 115.543 114.554 0.006 0.000 2.791 67 T HA -0.009 4.341 4.350 0.000 0.000 0.323 67 T C 1.190 175.883 174.700 -0.011 0.000 1.082 67 T CA 0.156 62.252 62.100 -0.006 0.000 1.084 67 T CB 0.056 68.914 68.868 -0.016 0.000 0.992 67 T HN 0.401 nan 8.240 nan 0.000 0.547 68 D N 0.821 121.208 120.400 -0.021 0.000 2.097 68 D HA -0.083 4.557 4.640 0.000 0.000 0.197 68 D C 2.376 178.646 176.300 -0.051 0.000 0.984 68 D CA 1.575 55.555 54.000 -0.033 0.000 0.826 68 D CB -0.497 40.283 40.800 -0.033 0.000 0.973 68 D HN 0.722 nan 8.370 nan 0.000 0.460 69 T N -0.967 113.552 114.554 -0.058 0.000 3.113 69 T HA 0.142 4.492 4.350 0.000 0.000 0.263 69 T C 1.619 176.246 174.700 -0.120 0.000 1.143 69 T CA 1.148 63.196 62.100 -0.087 0.000 1.090 69 T CB 0.081 68.896 68.868 -0.090 0.000 0.922 69 T HN 0.046 nan 8.240 nan 0.000 0.521 70 A N 1.597 124.367 122.820 -0.084 0.000 1.887 70 A HA 0.237 4.557 4.320 0.000 0.000 0.212 70 A C 2.411 179.973 177.584 -0.037 0.000 1.198 70 A CA 0.980 52.969 52.037 -0.080 0.000 0.628 70 A CB -0.677 18.300 19.000 -0.037 0.000 0.847 70 A HN 0.527 nan 8.150 nan 0.000 0.449 71 R N 0.070 120.574 120.500 0.007 0.000 2.119 71 R HA -0.226 4.114 4.340 0.000 0.000 0.246 71 R C 2.363 178.663 176.300 -0.001 0.000 1.146 71 R CA 1.952 58.094 56.100 0.070 0.000 0.962 71 R CB -0.394 29.904 30.300 -0.004 0.000 0.863 71 R HN 0.545 nan 8.270 nan 0.000 0.442 72 R N 0.685 121.140 120.500 -0.074 0.000 2.103 72 R HA -0.163 4.177 4.340 0.000 0.000 0.234 72 R C 2.371 178.621 176.300 -0.084 0.000 1.132 72 R CA 2.167 58.209 56.100 -0.096 0.000 0.925 72 R CB -0.617 29.621 30.300 -0.103 0.000 0.842 72 R HN 0.340 nan 8.270 nan 0.000 0.430 73 L N 1.012 122.146 121.223 -0.149 0.000 2.357 73 L HA -0.224 4.116 4.340 0.000 0.000 0.220 73 L C 2.156 178.969 176.870 -0.095 0.000 1.123 73 L CA 0.722 55.437 54.840 -0.208 0.000 0.782 73 L CB -0.249 41.579 42.059 -0.385 0.000 0.910 73 L HN 0.287 nan 8.230 nan 0.000 0.442 74 L N -1.327 119.914 121.223 0.030 0.000 2.200 74 L HA -0.009 4.332 4.340 0.000 0.000 0.200 74 L C 2.633 179.652 176.870 0.249 0.000 1.072 74 L CA 1.040 55.959 54.840 0.132 0.000 0.787 74 L CB -0.507 41.688 42.059 0.226 0.000 0.957 74 L HN 0.047 nan 8.230 nan 0.000 0.459 75 R N -0.001 120.692 120.500 0.323 0.000 2.083 75 R HA -0.245 4.096 4.340 0.000 0.000 0.237 75 R C 2.251 178.595 176.300 0.074 0.000 1.137 75 R CA 1.903 58.120 56.100 0.195 0.000 0.951 75 R CB -0.226 29.975 30.300 -0.165 0.000 0.851 75 R HN 0.414 nan 8.270 nan 0.000 0.434 76 Q N -0.541 119.263 119.800 0.006 0.000 2.437 76 Q HA -0.060 4.280 4.340 0.000 0.000 0.210 76 Q C 0.832 176.803 176.000 -0.048 0.000 0.972 76 Q CA 1.238 57.024 55.803 -0.028 0.000 0.903 76 Q CB 0.144 28.853 28.738 -0.048 0.000 0.967 76 Q HN 0.449 nan 8.270 nan 0.000 0.486 77 A N -0.092 122.707 122.820 -0.034 0.000 2.423 77 A HA 0.417 4.737 4.320 0.000 0.000 0.246 77 A C 0.783 178.354 177.584 -0.022 0.000 1.278 77 A CA 0.295 52.294 52.037 -0.064 0.000 0.903 77 A CB -0.153 18.794 19.000 -0.088 0.000 0.997 77 A HN 0.407 nan 8.150 nan 0.000 0.510 78 G N -0.631 108.185 108.800 0.027 0.000 2.269 78 G HA2 -0.104 3.856 3.960 0.000 0.000 0.237 78 G HA3 -0.104 3.856 3.960 0.000 0.000 0.237 78 G C 0.340 175.260 174.900 0.033 0.000 0.761 78 G CA 0.360 45.491 45.100 0.051 0.000 1.141 78 G HN 0.844 nan 8.290 nan 0.000 0.319 79 V N 1.267 121.226 119.914 0.075 0.000 3.431 79 V HA 0.210 4.330 4.120 0.000 0.000 0.255 79 V C 1.911 177.888 176.094 -0.196 0.000 1.403 79 V CA 1.161 63.384 62.300 -0.129 0.000 1.101 79 V CB -0.266 31.364 31.823 -0.322 0.000 0.891 79 V HN 0.511 nan 8.190 nan 0.000 0.446 80 F N 0.666 120.601 119.950 -0.024 0.000 2.698 80 F HA 0.338 4.865 4.527 0.000 0.000 0.295 80 F C 1.357 177.146 175.800 -0.019 0.000 1.124 80 F CA -0.448 57.541 58.000 -0.020 0.000 1.426 80 F CB -0.200 38.788 39.000 -0.021 0.000 1.120 80 F HN -0.060 nan 8.300 nan 0.000 0.583 81 R N 2.498 123.098 120.500 0.168 0.000 2.583 81 R HA -0.054 4.286 4.340 0.000 0.000 0.274 81 R C 1.089 177.418 176.300 0.048 0.000 0.998 81 R CA 0.591 56.742 56.100 0.085 0.000 1.081 81 R CB 0.374 30.707 30.300 0.055 0.000 0.940 81 R HN 0.482 nan 8.270 nan 0.000 0.413 82 Q N 2.019 121.841 119.800 0.037 0.000 2.179 82 Q HA 0.155 4.495 4.340 0.000 0.000 0.244 82 Q C -0.594 175.413 176.000 0.011 0.000 0.808 82 Q CA -0.512 55.303 55.803 0.020 0.000 0.955 82 Q CB 0.611 29.362 28.738 0.023 0.000 1.141 82 Q HN 0.635 nan 8.270 nan 0.000 0.485 83 E N 0.000 120.208 120.200 0.013 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.404 56.400 0.007 0.000 0.976 83 E CB 0.000 29.702 29.700 0.004 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440