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 3g71_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 Q N 1.645 121.421 119.800 -0.039 0.000 2.259 2 Q HA 0.715 5.055 4.340 -0.000 0.000 0.249 2 Q C -1.415 174.545 176.000 -0.065 0.000 0.914 2 Q CA -0.096 55.670 55.803 -0.063 0.000 0.904 2 Q CB 1.981 30.700 28.738 -0.032 0.000 1.213 2 Q HN 0.827 nan 8.270 nan 0.000 0.428 3 M N 3.984 123.520 119.600 -0.106 0.000 2.326 3 M HA 0.401 4.881 4.480 -0.000 0.000 0.292 3 M C -2.631 173.697 176.300 0.046 0.000 1.081 3 M CA -1.853 53.405 55.300 -0.070 0.000 0.919 3 M CB 2.539 35.042 32.600 -0.162 0.000 1.634 3 M HN 0.182 nan 8.290 nan 0.000 0.451 4 P HA 0.180 nan 4.420 nan 0.000 0.276 4 P C -0.576 176.868 177.300 0.240 0.000 1.230 4 P CA -0.076 63.082 63.100 0.096 0.000 0.776 4 P CB 1.239 32.946 31.700 0.012 0.000 0.888 5 R N 4.036 124.685 120.500 0.249 0.000 2.073 5 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 5 R C 0.565 176.993 176.300 0.212 0.000 1.134 5 R CA 1.610 57.817 56.100 0.178 0.000 0.952 5 R CB 0.012 30.351 30.300 0.065 0.000 0.850 5 R HN 0.471 nan 8.270 nan 0.000 0.433 6 R N -0.483 120.164 120.500 0.245 0.000 2.561 6 R HA 0.386 4.726 4.340 -0.000 0.000 0.297 6 R C -1.297 175.252 176.300 0.414 0.000 0.969 6 R CA -0.624 55.642 56.100 0.277 0.000 0.879 6 R CB 1.766 32.153 30.300 0.143 0.000 1.178 6 R HN 0.177 nan 8.270 nan 0.000 0.445 7 F N -1.045 118.992 119.950 0.145 0.000 2.678 7 F HA 0.451 4.978 4.527 0.000 0.000 0.308 7 F C -1.180 174.727 175.800 0.178 0.000 1.118 7 F CA -1.402 56.687 58.000 0.148 0.000 0.959 7 F CB 1.521 40.609 39.000 0.147 0.000 1.305 7 F HN 0.181 nan 8.300 nan 0.000 0.443 8 N N 2.222 120.994 118.700 0.120 0.000 2.420 8 N HA 0.363 5.103 4.740 -0.000 0.000 0.262 8 N C -0.640 174.845 175.510 -0.041 0.000 1.144 8 N CA 0.372 53.453 53.050 0.052 0.000 0.952 8 N CB 1.612 40.197 38.487 0.163 0.000 1.081 8 N HN 0.839 nan 8.380 nan 0.000 0.480 9 T N 1.147 115.565 114.554 -0.227 0.000 2.762 9 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 9 T C -1.351 172.949 174.700 -0.666 0.000 1.299 9 T CA -0.565 61.272 62.100 -0.438 0.000 1.005 9 T CB 0.448 69.009 68.868 -0.512 0.000 1.377 9 T HN 0.294 nan 8.240 nan 0.000 0.504 10 Y N 1.237 120.995 120.300 -0.904 0.000 2.425 10 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 10 Y C 0.234 175.884 175.900 -0.417 0.000 1.157 10 Y CA -0.468 57.237 58.100 -0.658 0.000 1.372 10 Y CB 0.386 38.602 38.460 -0.407 0.000 1.253 10 Y HN 0.695 nan 8.280 nan 0.000 0.536 11 C N 10.334 129.145 119.300 -0.816 0.000 2.271 11 C HA 0.416 4.876 4.460 -0.000 0.000 0.323 11 C C -1.250 173.145 174.990 -0.992 0.000 1.245 11 C CA -2.179 56.497 59.018 -0.570 0.000 1.548 11 C CB 0.184 27.842 27.740 -0.136 0.000 2.214 11 C HN 0.818 nan 8.230 nan 0.000 0.477 12 P HA -0.099 nan 4.420 nan 0.000 0.230 12 P C 0.838 177.847 177.300 -0.486 0.000 1.158 12 P CA 1.423 64.140 63.100 -0.638 0.000 0.769 12 P CB 0.038 31.400 31.700 -0.563 0.000 0.807 13 H N -1.189 117.761 119.070 -0.200 0.000 2.344 13 H HA 0.051 4.607 4.556 -0.000 0.000 0.307 13 H C 2.094 177.356 175.328 -0.109 0.000 1.057 13 H CA 0.686 56.671 56.048 -0.105 0.000 1.373 13 H CB -1.064 28.664 29.762 -0.057 0.000 1.421 13 H HN 0.187 nan 8.280 nan 0.000 0.532 14 C N 1.165 120.443 119.300 -0.036 0.000 2.481 14 C HA 0.012 4.472 4.460 -0.000 0.000 0.275 14 C C 1.351 176.288 174.990 -0.087 0.000 1.419 14 C CA 0.435 59.418 59.018 -0.058 0.000 1.773 14 C CB -1.454 26.246 27.740 -0.067 0.000 1.862 14 C HN 0.660 nan 8.230 nan 0.000 0.530 15 N N 1.048 119.636 118.700 -0.188 0.000 2.782 15 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 15 N C -0.359 175.165 175.510 0.024 0.000 1.101 15 N CA 1.570 54.565 53.050 -0.092 0.000 0.764 15 N CB -1.019 37.485 38.487 0.030 0.000 1.122 15 N HN 0.934 nan 8.380 nan 0.000 0.561 16 E N -1.564 118.572 120.200 -0.107 0.000 2.437 16 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 16 E C -1.313 175.340 176.600 0.088 0.000 1.044 16 E CA -0.838 55.631 56.400 0.115 0.000 0.826 16 E CB 0.608 30.363 29.700 0.091 0.000 1.358 16 E HN 0.119 nan 8.360 nan 0.000 0.459 17 H N 0.312 119.441 119.070 0.099 0.000 2.722 17 H HA 0.391 4.947 4.556 -0.000 0.000 0.328 17 H C -0.634 174.728 175.328 0.056 0.000 1.067 17 H CA 0.589 56.697 56.048 0.101 0.000 1.447 17 H CB 1.122 30.953 29.762 0.116 0.000 1.469 17 H HN 0.385 nan 8.280 nan 0.000 0.544 18 Q N 0.801 120.662 119.800 0.101 0.000 2.565 18 Q HA 0.213 4.553 4.340 -0.000 0.000 0.294 18 Q C -1.043 174.987 176.000 0.051 0.000 1.005 18 Q CA -0.924 54.905 55.803 0.042 0.000 0.771 18 Q CB 2.276 30.980 28.738 -0.057 0.000 1.486 18 Q HN 0.684 nan 8.270 nan 0.000 0.422 19 E N 0.922 121.112 120.200 -0.017 0.000 2.217 19 E HA 0.121 4.471 4.350 -0.000 0.000 0.279 19 E C -1.171 175.366 176.600 -0.106 0.000 1.068 19 E CA -0.013 56.380 56.400 -0.012 0.000 0.882 19 E CB 0.406 30.110 29.700 0.006 0.000 1.039 19 E HN 0.421 nan 8.360 nan 0.000 0.418 20 H N 2.460 121.433 119.070 -0.161 0.000 2.499 20 H HA 0.243 4.799 4.556 -0.000 0.000 0.340 20 H C -0.499 174.818 175.328 -0.018 0.000 1.148 20 H CA -0.601 55.381 56.048 -0.109 0.000 1.215 20 H CB 1.324 30.995 29.762 -0.151 0.000 1.529 20 H HN 0.456 nan 8.280 nan 0.000 0.510 21 E N 2.422 122.683 120.200 0.101 0.000 2.166 21 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 21 E C -1.102 175.511 176.600 0.021 0.000 0.941 21 E CA -0.880 55.558 56.400 0.063 0.000 0.784 21 E CB 1.142 30.833 29.700 -0.016 0.000 1.115 21 E HN 0.362 nan 8.360 nan 0.000 0.399 22 V N 3.669 123.583 119.914 -0.000 0.000 2.407 22 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 22 V C 0.024 175.913 176.094 -0.341 0.000 1.037 22 V CA -0.560 61.657 62.300 -0.139 0.000 0.900 22 V CB 1.140 33.011 31.823 0.081 0.000 0.983 22 V HN 0.695 nan 8.190 nan 0.000 0.459 23 E N 3.238 123.266 120.200 -0.286 0.000 2.293 23 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 23 E C -1.008 175.514 176.600 -0.130 0.000 0.879 23 E CA -0.975 55.256 56.400 -0.282 0.000 0.756 23 E CB 2.109 31.694 29.700 -0.192 0.000 1.208 23 E HN 0.635 nan 8.360 nan 0.000 0.428 24 K N 1.891 122.258 120.400 -0.056 0.000 2.276 24 K HA 0.200 4.520 4.320 -0.000 0.000 0.283 24 K C -0.632 175.957 176.600 -0.018 0.000 1.044 24 K CA -0.478 55.823 56.287 0.023 0.000 0.944 24 K CB 1.284 33.837 32.500 0.089 0.000 1.012 24 K HN 0.273 nan 8.250 nan 0.000 0.472 25 V N 5.238 125.142 119.914 -0.016 0.000 2.434 25 V HA -0.017 4.103 4.120 -0.000 0.000 0.281 25 V C 0.769 176.858 176.094 -0.009 0.000 1.005 25 V CA 0.291 62.583 62.300 -0.013 0.000 1.089 25 V CB -0.377 31.444 31.823 -0.003 0.000 0.978 25 V HN 0.622 nan 8.190 nan 0.000 0.474 26 R N 3.204 123.698 120.500 -0.011 0.000 2.390 26 R HA 0.276 4.616 4.340 -0.000 0.000 0.291 26 R C 0.331 176.629 176.300 -0.003 0.000 1.070 26 R CA -0.326 55.769 56.100 -0.008 0.000 1.014 26 R CB 0.844 31.137 30.300 -0.012 0.000 1.007 26 R HN 0.671 nan 8.270 nan 0.000 0.466 27 S N 1.454 117.153 115.700 -0.001 0.000 2.481 27 S HA 0.066 4.536 4.470 -0.000 0.000 0.282 27 S C 0.463 175.065 174.600 0.002 0.000 1.243 27 S CA -0.443 57.759 58.200 0.002 0.000 1.078 27 S CB 0.874 64.076 63.200 0.002 0.000 0.916 27 S HN 0.703 nan 8.310 nan 0.000 0.495 28 G N 3.208 112.011 108.800 0.005 0.000 2.380 28 G HA2 0.260 4.220 3.960 -0.000 0.000 0.262 28 G HA3 0.260 4.220 3.960 -0.000 0.000 0.262 28 G C -0.002 174.901 174.900 0.007 0.000 1.243 28 G CA -0.645 44.458 45.100 0.005 0.000 0.865 28 G HN 0.627 nan 8.290 nan 0.000 0.513 29 R N 1.190 121.693 120.500 0.004 0.000 2.679 29 R HA 0.058 4.398 4.340 -0.000 0.000 0.268 29 R C 0.435 176.739 176.300 0.007 0.000 1.044 29 R CA 0.250 56.353 56.100 0.004 0.000 1.105 29 R CB 0.471 30.772 30.300 0.002 0.000 0.989 29 R HN 0.598 nan 8.270 nan 0.000 0.447 30 Q N 0.221 120.025 119.800 0.007 0.000 2.261 30 Q HA 0.054 4.394 4.340 -0.000 0.000 0.252 30 Q C 1.102 177.105 176.000 0.005 0.000 0.915 30 Q CA -0.113 55.695 55.803 0.009 0.000 0.915 30 Q CB 1.535 30.279 28.738 0.009 0.000 1.204 30 Q HN 0.730 nan 8.270 nan 0.000 0.421 31 T N -1.586 112.973 114.554 0.008 0.000 2.942 31 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 31 T C 1.313 176.013 174.700 -0.001 0.000 1.062 31 T CA 0.469 62.572 62.100 0.005 0.000 1.139 31 T CB -0.089 68.785 68.868 0.010 0.000 0.883 31 T HN 0.946 nan 8.240 nan 0.000 0.468 32 G N 1.168 109.967 108.800 -0.002 0.000 2.160 32 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 32 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 32 G C 0.498 175.389 174.900 -0.016 0.000 1.008 32 G CA 0.506 45.598 45.100 -0.014 0.000 0.724 32 G HN 0.548 nan 8.290 nan 0.000 0.514 33 M N -1.332 118.268 119.600 0.001 0.000 2.306 33 M HA 0.266 4.746 4.480 -0.000 0.000 0.292 33 M C 1.074 177.393 176.300 0.031 0.000 1.018 33 M CA -0.091 55.214 55.300 0.008 0.000 1.007 33 M CB 0.494 33.102 32.600 0.013 0.000 1.510 33 M HN 0.047 nan 8.290 nan 0.000 0.537 34 K N -0.277 120.149 120.400 0.043 0.000 2.180 34 K HA -0.058 4.262 4.320 -0.000 0.000 0.251 34 K C 0.325 176.996 176.600 0.119 0.000 1.014 34 K CA 0.061 56.405 56.287 0.095 0.000 0.913 34 K CB 0.267 32.827 32.500 0.100 0.000 1.008 34 K HN 0.167 nan 8.250 nan 0.000 0.490 35 W N 1.922 123.231 121.300 0.014 0.000 2.342 35 W HA -0.217 4.443 4.660 0.000 0.000 0.297 35 W C 1.392 177.928 176.519 0.027 0.000 1.213 35 W CA 1.229 58.585 57.345 0.018 0.000 1.251 35 W CB -0.178 29.298 29.460 0.026 0.000 1.136 35 W HN 0.605 nan 8.180 nan 0.000 0.526 36 I N 1.163 121.696 120.570 -0.061 0.000 2.454 36 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 36 I C 1.864 177.816 176.117 -0.274 0.000 1.156 36 I CA 1.937 63.088 61.300 -0.247 0.000 1.433 36 I CB -0.579 37.459 38.000 0.063 0.000 1.082 36 I HN 0.002 nan 8.210 nan 0.000 0.432 37 D N 0.019 120.306 120.400 -0.187 0.000 2.162 37 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 37 D C 2.163 178.305 176.300 -0.264 0.000 0.967 37 D CA 0.814 54.700 54.000 -0.190 0.000 0.840 37 D CB -0.084 40.657 40.800 -0.098 0.000 0.972 37 D HN 0.422 nan 8.370 nan 0.000 0.482 38 R N 0.659 120.997 120.500 -0.270 0.000 2.115 38 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 38 R C 2.268 178.345 176.300 -0.372 0.000 1.100 38 R CA 0.476 56.422 56.100 -0.258 0.000 0.980 38 R CB -0.101 30.096 30.300 -0.171 0.000 0.875 38 R HN 0.213 nan 8.270 nan 0.000 0.445 39 Q N 0.832 120.285 119.800 -0.578 0.000 2.187 39 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 39 Q C 2.112 177.679 176.000 -0.722 0.000 0.957 39 Q CA 0.923 56.371 55.803 -0.592 0.000 0.857 39 Q CB 0.188 28.450 28.738 -0.794 0.000 0.929 39 Q HN 0.199 nan 8.270 nan 0.000 0.453 40 R N 0.324 120.237 120.500 -0.978 0.000 2.092 40 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 40 R C 1.685 177.580 176.300 -0.674 0.000 1.119 40 R CA 1.514 56.802 56.100 -1.353 0.000 0.970 40 R CB 0.126 29.867 30.300 -0.932 0.000 0.864 40 R HN 0.284 nan 8.270 nan 0.000 0.440 41 E N -0.438 119.505 120.200 -0.429 0.000 2.107 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 41 E C 2.199 178.676 176.600 -0.205 0.000 0.982 41 E CA 0.858 57.104 56.400 -0.257 0.000 0.809 41 E CB 0.124 29.711 29.700 -0.188 0.000 0.756 41 E HN 0.311 nan 8.360 nan 0.000 0.459 42 R N 0.660 121.030 120.500 -0.217 0.000 2.056 42 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 42 R C 1.786 178.026 176.300 -0.099 0.000 1.149 42 R CA 1.067 57.088 56.100 -0.132 0.000 0.937 42 R CB -0.253 29.982 30.300 -0.108 0.000 0.835 42 R HN 0.063 nan 8.270 nan 0.000 0.430 43 N N 0.605 119.241 118.700 -0.107 0.000 2.609 43 N HA -0.029 4.711 4.740 -0.000 0.000 0.190 43 N C -0.396 175.132 175.510 0.030 0.000 1.157 43 N CA 0.567 53.624 53.050 0.010 0.000 0.918 43 N CB 0.226 38.815 38.487 0.169 0.000 0.978 43 N HN -0.013 nan 8.380 nan 0.000 0.448 44 S N -0.230 115.436 115.700 -0.056 0.000 2.410 44 S HA 0.640 5.110 4.470 -0.000 0.000 0.304 44 S C 0.792 175.380 174.600 -0.020 0.000 1.095 44 S CA -0.749 57.437 58.200 -0.023 0.000 1.089 44 S CB 1.597 64.750 63.200 -0.079 0.000 0.968 44 S HN 0.378 nan 8.310 nan 0.000 0.480 45 G N 2.294 111.096 108.800 0.005 0.000 3.377 45 G HA2 0.565 4.525 3.960 -0.000 0.000 0.182 45 G HA3 0.565 4.525 3.960 -0.000 0.000 0.182 45 G C -0.581 174.322 174.900 0.004 0.000 1.166 45 G CA -0.728 44.372 45.100 -0.000 0.000 0.771 45 G HN 0.593 nan 8.290 nan 0.000 0.701 46 I N 1.837 122.411 120.570 0.006 0.000 2.441 46 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 46 I C 1.142 177.265 176.117 0.011 0.000 1.049 46 I CA 0.951 62.254 61.300 0.006 0.000 1.381 46 I CB 0.655 38.658 38.000 0.004 0.000 1.409 46 I HN 1.041 nan 8.210 nan 0.000 0.523 47 G N 5.557 114.364 108.800 0.010 0.000 2.512 47 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.240 47 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.240 47 G C -0.260 174.650 174.900 0.018 0.000 1.246 47 G CA -0.303 44.804 45.100 0.012 0.000 0.919 47 G HN 0.760 nan 8.290 nan 0.000 0.577 48 N N 1.061 119.772 118.700 0.018 0.000 2.479 48 N HA 0.392 5.132 4.740 -0.000 0.000 0.257 48 N C 0.538 176.071 175.510 0.038 0.000 1.232 48 N CA 0.523 53.587 53.050 0.023 0.000 0.920 48 N CB 0.572 39.067 38.487 0.014 0.000 1.105 48 N HN 0.414 nan 8.380 nan 0.000 0.444 49 D N 2.013 122.448 120.400 0.057 0.000 2.395 49 D HA 0.196 4.836 4.640 -0.000 0.000 0.213 49 D C 1.280 177.629 176.300 0.082 0.000 1.110 49 D CA 0.551 54.616 54.000 0.108 0.000 0.835 49 D CB 0.030 40.937 40.800 0.179 0.000 0.965 49 D HN 0.735 nan 8.370 nan 0.000 0.505 50 G N 3.080 111.886 108.800 0.010 0.000 2.609 50 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.288 50 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.288 50 G C 1.113 175.936 174.900 -0.129 0.000 1.211 50 G CA 0.627 45.692 45.100 -0.057 0.000 0.963 50 G HN 0.388 nan 8.290 nan 0.000 0.541 51 K N 0.641 120.858 120.400 -0.305 0.000 2.283 51 K HA 0.265 4.585 4.320 -0.000 0.000 0.202 51 K C 2.092 178.445 176.600 -0.411 0.000 1.048 51 K CA 1.926 57.962 56.287 -0.419 0.000 0.948 51 K CB -0.203 31.945 32.500 -0.586 0.000 0.742 51 K HN 0.460 nan 8.250 nan 0.000 0.458 52 F N 1.254 121.188 119.950 -0.026 0.000 2.797 52 F HA 0.165 4.692 4.527 -0.000 0.000 0.302 52 F C 1.422 177.207 175.800 -0.024 0.000 1.130 52 F CA -0.261 57.719 58.000 -0.033 0.000 1.387 52 F CB 0.541 39.513 39.000 -0.048 0.000 1.107 52 F HN -0.017 nan 8.300 nan 0.000 0.577 53 S N -0.887 114.861 115.700 0.079 0.000 2.523 53 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 53 S C 0.660 175.273 174.600 0.022 0.000 0.996 53 S CA -0.250 57.980 58.200 0.050 0.000 0.921 53 S CB 0.074 63.293 63.200 0.032 0.000 0.829 53 S HN 0.139 nan 8.310 nan 0.000 0.495 54 K N 2.228 122.631 120.400 0.005 0.000 2.218 54 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 54 K C -0.276 176.330 176.600 0.011 0.000 1.022 54 K CA -0.304 55.980 56.287 -0.005 0.000 0.946 54 K CB 1.169 33.651 32.500 -0.031 0.000 1.000 54 K HN 0.068 nan 8.250 nan 0.000 0.468 55 V N 0.370 120.289 119.914 0.007 0.000 2.547 55 V HA 0.391 4.511 4.120 -0.000 0.000 0.299 55 V C -2.198 173.901 176.094 0.007 0.000 1.040 55 V CA -2.391 59.916 62.300 0.011 0.000 0.913 55 V CB 0.597 32.425 31.823 0.009 0.000 0.992 55 V HN 0.640 nan 8.190 nan 0.000 0.449 56 P HA 0.225 nan 4.420 nan 0.000 0.261 56 P C 0.665 177.968 177.300 0.004 0.000 1.165 56 P CA 0.858 63.963 63.100 0.008 0.000 0.759 56 P CB 0.186 31.892 31.700 0.010 0.000 0.772 57 G N 1.757 110.559 108.800 0.003 0.000 2.583 57 G HA2 0.424 4.384 3.960 -0.000 0.000 0.275 57 G HA3 0.424 4.384 3.960 -0.000 0.000 0.275 57 G C 0.587 175.488 174.900 0.001 0.000 1.342 57 G CA -0.187 44.914 45.100 0.001 0.000 1.030 57 G HN 0.650 nan 8.290 nan 0.000 0.520 58 G N -1.596 107.204 108.800 0.001 0.000 2.489 58 G HA2 0.462 4.422 3.960 -0.000 0.000 0.271 58 G HA3 0.462 4.422 3.960 -0.000 0.000 0.271 58 G C -0.646 174.254 174.900 -0.000 0.000 1.427 58 G CA -0.355 44.745 45.100 -0.000 0.000 1.057 58 G HN 0.501 nan 8.290 nan 0.000 0.532 59 D N -1.114 119.285 120.400 -0.002 0.000 2.423 59 D HA 0.437 5.077 4.640 -0.000 0.000 0.235 59 D C -0.527 175.772 176.300 -0.003 0.000 1.011 59 D CA -0.587 53.411 54.000 -0.003 0.000 0.963 59 D CB 2.264 43.061 40.800 -0.005 0.000 1.349 59 D HN 0.062 nan 8.370 nan 0.000 0.508 60 K N 1.318 121.716 120.400 -0.004 0.000 2.144 60 K HA 0.300 4.620 4.320 -0.000 0.000 0.270 60 K C -1.450 175.147 176.600 -0.005 0.000 1.005 60 K CA -1.575 54.710 56.287 -0.003 0.000 0.932 60 K CB 0.720 33.218 32.500 -0.003 0.000 1.021 60 K HN 0.047 nan 8.250 nan 0.000 0.462 61 P HA -0.089 nan 4.420 nan 0.000 0.218 61 P C -0.505 176.790 177.300 -0.008 0.000 1.148 61 P CA 1.045 64.143 63.100 -0.004 0.000 0.822 61 P CB 0.356 32.056 31.700 -0.001 0.000 0.784 62 T N 0.843 115.392 114.554 -0.009 0.000 2.971 62 T HA 0.295 4.645 4.350 -0.000 0.000 0.304 62 T C -0.329 174.358 174.700 -0.021 0.000 1.038 62 T CA -0.796 61.295 62.100 -0.015 0.000 1.007 62 T CB 2.252 71.115 68.868 -0.008 0.000 1.055 62 T HN -0.156 nan 8.240 nan 0.000 0.451 63 K N 2.248 122.626 120.400 -0.037 0.000 2.087 63 K HA 0.512 4.832 4.320 -0.000 0.000 0.255 63 K C 0.155 176.709 176.600 -0.077 0.000 0.988 63 K CA -0.744 55.515 56.287 -0.047 0.000 0.915 63 K CB 1.693 34.162 32.500 -0.051 0.000 1.043 63 K HN 0.460 nan 8.250 nan 0.000 0.457 64 K N 0.700 121.051 120.400 -0.080 0.000 2.102 64 K HA 0.134 4.454 4.320 -0.000 0.000 0.244 64 K C 0.023 176.492 176.600 -0.218 0.000 1.021 64 K CA -0.323 55.887 56.287 -0.128 0.000 0.913 64 K CB 0.489 32.951 32.500 -0.065 0.000 1.062 64 K HN 0.634 nan 8.250 nan 0.000 0.485 65 T N -0.990 113.329 114.554 -0.392 0.000 2.779 65 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 65 T C -0.292 174.256 174.700 -0.253 0.000 0.938 65 T CA -0.752 61.063 62.100 -0.475 0.000 1.119 65 T CB 0.627 68.879 68.868 -1.026 0.000 0.891 65 T HN 0.335 nan 8.240 nan 0.000 0.526 66 D N 3.674 123.978 120.400 -0.161 0.000 2.485 66 D HA 0.408 5.048 4.640 -0.000 0.000 0.229 66 D C -0.489 175.778 176.300 -0.055 0.000 1.101 66 D CA -0.458 53.500 54.000 -0.070 0.000 0.906 66 D CB -0.083 40.688 40.800 -0.048 0.000 1.019 66 D HN 0.567 nan 8.370 nan 0.000 0.516 67 L N 1.798 123.002 121.223 -0.032 0.000 2.303 67 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 67 L C 0.329 177.168 176.870 -0.051 0.000 1.011 67 L CA -1.018 53.781 54.840 -0.068 0.000 0.818 67 L CB 2.096 44.062 42.059 -0.155 0.000 1.326 67 L HN -0.082 nan 8.230 nan 0.000 0.435 68 K N 0.947 121.243 120.400 -0.173 0.000 2.376 68 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 68 K C -1.816 174.622 176.600 -0.270 0.000 0.939 68 K CA -0.616 55.609 56.287 -0.104 0.000 0.809 68 K CB 1.822 34.287 32.500 -0.059 0.000 1.121 68 K HN 0.308 nan 8.250 nan 0.000 0.425 69 Y N 2.643 122.881 120.300 -0.103 0.000 2.593 69 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 69 Y C 0.167 176.107 175.900 0.066 0.000 0.986 69 Y CA -0.766 57.279 58.100 -0.092 0.000 1.262 69 Y CB 0.759 38.936 38.460 -0.472 0.000 1.098 69 Y HN 0.158 nan 8.280 nan 0.000 0.506 70 R N 1.889 122.473 120.500 0.140 0.000 2.216 70 R HA 0.214 4.554 4.340 -0.000 0.000 0.332 70 R C -0.218 176.062 176.300 -0.035 0.000 1.056 70 R CA -0.419 55.725 56.100 0.074 0.000 0.901 70 R CB 0.962 31.259 30.300 -0.005 0.000 1.039 70 R HN 0.676 nan 8.270 nan 0.000 0.456 71 C N 2.717 121.934 119.300 -0.138 0.000 2.662 71 C HA 0.166 4.626 4.460 -0.000 0.000 0.420 71 C C 2.112 176.946 174.990 -0.260 0.000 1.314 71 C CA -0.048 58.692 59.018 -0.464 0.000 1.963 71 C CB -0.076 27.487 27.740 -0.294 0.000 2.686 71 C HN 0.977 nan 8.230 nan 0.000 0.609 72 G N 2.643 111.276 108.800 -0.279 0.000 2.448 72 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 72 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 72 G C 1.369 176.209 174.900 -0.100 0.000 1.135 72 G CA 0.987 46.002 45.100 -0.143 0.000 0.784 72 G HN 0.901 nan 8.290 nan 0.000 0.543 73 E N -0.577 119.558 120.200 -0.107 0.000 2.067 73 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 73 E C 2.631 179.196 176.600 -0.059 0.000 0.950 73 E CA 0.726 57.085 56.400 -0.068 0.000 0.872 73 E CB -0.137 29.530 29.700 -0.056 0.000 0.877 73 E HN 0.352 nan 8.360 nan 0.000 0.470 74 C N 0.024 119.288 119.300 -0.060 0.000 2.456 74 C HA 0.371 4.831 4.460 -0.000 0.000 0.279 74 C C 1.781 176.739 174.990 -0.052 0.000 1.427 74 C CA 0.294 59.284 59.018 -0.048 0.000 1.778 74 C CB -1.136 26.582 27.740 -0.037 0.000 1.842 74 C HN 0.677 nan 8.230 nan 0.000 0.531 75 G N 0.687 109.451 108.800 -0.060 0.000 2.179 75 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 75 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 75 G C -0.178 174.696 174.900 -0.043 0.000 1.010 75 G CA 0.455 45.523 45.100 -0.053 0.000 0.736 75 G HN 0.764 nan 8.290 nan 0.000 0.513 76 K N 0.264 120.641 120.400 -0.038 0.000 2.206 76 K HA 0.697 5.017 4.320 -0.000 0.000 0.264 76 K C 0.461 177.115 176.600 0.089 0.000 0.967 76 K CA 0.025 56.278 56.287 -0.058 0.000 0.844 76 K CB 1.821 34.180 32.500 -0.235 0.000 1.099 76 K HN 0.408 nan 8.250 nan 0.000 0.441 77 A N 2.993 125.874 122.820 0.102 0.000 2.279 77 A HA 0.423 4.743 4.320 -0.000 0.000 0.303 77 A C -0.644 177.171 177.584 0.384 0.000 1.108 77 A CA -0.514 51.653 52.037 0.217 0.000 0.830 77 A CB 0.443 19.509 19.000 0.110 0.000 1.106 77 A HN 0.927 nan 8.150 nan 0.000 0.493 78 H N -0.124 119.130 119.070 0.306 0.000 2.895 78 H HA 0.674 5.230 4.556 0.000 0.000 0.373 78 H C -1.925 173.553 175.328 0.250 0.000 1.174 78 H CA -1.018 55.184 56.048 0.256 0.000 1.144 78 H CB 0.829 30.664 29.762 0.123 0.000 1.793 78 H HN 0.487 nan 8.280 nan 0.000 0.551 79 L N 2.182 123.550 121.223 0.243 0.000 2.322 79 L HA 0.576 4.916 4.340 -0.000 0.000 0.279 79 L C 0.536 177.519 176.870 0.187 0.000 1.036 79 L CA -0.730 54.227 54.840 0.196 0.000 0.807 79 L CB 1.547 43.700 42.059 0.156 0.000 1.226 79 L HN 0.505 nan 8.230 nan 0.000 0.433 80 R N 0.588 121.194 120.500 0.177 0.000 2.919 80 R HA 0.359 4.699 4.340 -0.000 0.000 0.260 80 R C -0.859 175.541 176.300 0.166 0.000 1.067 80 R CA -0.987 55.185 56.100 0.120 0.000 1.003 80 R CB 2.014 32.298 30.300 -0.026 0.000 1.192 80 R HN 0.539 nan 8.270 nan 0.000 0.488 81 E N 0.240 120.533 120.200 0.155 0.000 2.344 81 E HA 0.151 4.501 4.350 -0.000 0.000 0.270 81 E C -0.312 176.439 176.600 0.253 0.000 1.021 81 E CA -0.198 56.299 56.400 0.163 0.000 0.887 81 E CB 0.917 30.697 29.700 0.133 0.000 0.997 81 E HN 0.685 nan 8.360 nan 0.000 0.429 82 G N 3.579 112.484 108.800 0.176 0.000 2.504 82 G HA2 0.370 4.330 3.960 -0.000 0.000 0.288 82 G HA3 0.370 4.330 3.960 -0.000 0.000 0.288 82 G C -1.348 173.692 174.900 0.234 0.000 1.182 82 G CA -0.654 44.515 45.100 0.116 0.000 0.894 82 G HN 0.668 nan 8.290 nan 0.000 0.521 83 W N -0.275 121.047 121.300 0.037 0.000 2.936 83 W HA 0.685 5.345 4.660 -0.000 0.000 0.338 83 W C -0.215 176.310 176.519 0.009 0.000 1.121 83 W CA -1.640 55.716 57.345 0.020 0.000 1.209 83 W CB 1.177 30.646 29.460 0.016 0.000 1.420 83 W HN 0.420 nan 8.180 nan 0.000 0.516 84 R N 2.433 123.009 120.500 0.126 0.000 2.446 84 R HA 0.415 4.755 4.340 -0.000 0.000 0.314 84 R C -0.363 175.963 176.300 0.044 0.000 1.003 84 R CA 0.510 56.631 56.100 0.034 0.000 1.018 84 R CB 0.217 30.552 30.300 0.058 0.000 0.945 84 R HN 0.606 nan 8.270 nan 0.000 0.419 85 A N 2.026 124.804 122.820 -0.069 0.000 2.408 85 A HA 0.457 4.777 4.320 -0.000 0.000 0.295 85 A C 0.863 178.409 177.584 -0.064 0.000 1.040 85 A CA -0.547 51.459 52.037 -0.053 0.000 0.707 85 A CB 1.744 20.657 19.000 -0.145 0.000 1.235 85 A HN 0.772 nan 8.150 nan 0.000 0.418 86 G N 0.747 109.528 108.800 -0.031 0.000 2.408 86 G HA2 0.128 4.088 3.960 -0.000 0.000 0.217 86 G HA3 0.128 4.088 3.960 -0.000 0.000 0.217 86 G C 0.785 175.656 174.900 -0.048 0.000 1.150 86 G CA 0.845 45.925 45.100 -0.033 0.000 0.776 86 G HN 0.751 nan 8.290 nan 0.000 0.542 87 R N -1.303 119.162 120.500 -0.059 0.000 2.566 87 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 87 R C -2.307 173.927 176.300 -0.111 0.000 1.071 87 R CA -0.775 55.279 56.100 -0.076 0.000 0.915 87 R CB 1.621 31.888 30.300 -0.053 0.000 1.228 87 R HN 0.096 nan 8.270 nan 0.000 0.449 88 L N 3.256 124.378 121.223 -0.169 0.000 2.377 88 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 88 L C -1.085 175.552 176.870 -0.388 0.000 0.991 88 L CA -0.048 54.624 54.840 -0.281 0.000 0.851 88 L CB 1.610 43.454 42.059 -0.359 0.000 1.218 88 L HN 0.585 nan 8.230 nan 0.000 0.420 89 E N 3.989 123.989 120.200 -0.333 0.000 2.191 89 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 89 E C -1.262 175.124 176.600 -0.357 0.000 0.948 89 E CA -0.586 55.653 56.400 -0.268 0.000 0.802 89 E CB 1.662 31.304 29.700 -0.096 0.000 1.137 89 E HN 0.342 nan 8.360 nan 0.000 0.397 90 F N 1.314 121.262 119.950 -0.004 0.000 2.379 90 F HA 0.197 4.724 4.527 -0.000 0.000 0.332 90 F C 0.769 176.572 175.800 0.006 0.000 1.096 90 F CA -0.637 57.363 58.000 0.001 0.000 1.105 90 F CB 0.998 39.997 39.000 -0.002 0.000 1.189 90 F HN 0.152 nan 8.300 nan 0.000 0.515 91 Q N 3.115 123.041 119.800 0.211 0.000 2.360 91 Q HA 0.319 4.659 4.340 -0.000 0.000 0.254 91 Q C -0.480 175.594 176.000 0.124 0.000 0.975 91 Q CA -0.481 55.396 55.803 0.123 0.000 0.912 91 Q CB 1.466 30.252 28.738 0.079 0.000 1.212 91 Q HN 0.720 nan 8.270 nan 0.000 0.452 92 E N 0.000 120.256 120.200 0.094 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.441 56.400 0.068 0.000 0.976 92 E CB 0.000 29.736 29.700 0.060 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440