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 1vqp_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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 Q N 1.432 121.223 119.800 -0.014 0.000 2.260 2 Q HA 0.744 5.084 4.340 0.000 0.000 0.242 2 Q C -1.394 174.591 176.000 -0.024 0.000 0.932 2 Q CA -0.197 55.588 55.803 -0.031 0.000 0.891 2 Q CB 1.932 30.668 28.738 -0.004 0.000 1.222 2 Q HN 0.810 nan 8.270 nan 0.000 0.453 3 M N 3.219 122.792 119.600 -0.045 0.000 2.271 3 M HA 0.361 4.841 4.480 0.000 0.000 0.285 3 M C -2.677 173.725 176.300 0.170 0.000 1.059 3 M CA -1.870 53.443 55.300 0.022 0.000 0.940 3 M CB 2.473 35.008 32.600 -0.108 0.000 1.636 3 M HN 0.164 nan 8.290 nan 0.000 0.460 4 P HA 0.160 nan 4.420 nan 0.000 0.276 4 P C -0.364 177.190 177.300 0.423 0.000 1.243 4 P CA -0.040 63.217 63.100 0.261 0.000 0.768 4 P CB 1.077 32.894 31.700 0.195 0.000 0.856 5 R N 4.499 125.208 120.500 0.348 0.000 2.105 5 R HA -0.083 4.257 4.340 0.000 0.000 0.239 5 R C 0.512 176.935 176.300 0.205 0.000 1.135 5 R CA 1.664 57.903 56.100 0.232 0.000 0.967 5 R CB 0.014 30.366 30.300 0.087 0.000 0.861 5 R HN 0.502 nan 8.270 nan 0.000 0.442 6 R N -1.337 119.313 120.500 0.250 0.000 2.725 6 R HA 0.450 4.790 4.340 0.000 0.000 0.277 6 R C -1.320 175.193 176.300 0.354 0.000 0.987 6 R CA -0.590 55.627 56.100 0.195 0.000 0.901 6 R CB 2.031 32.388 30.300 0.095 0.000 1.207 6 R HN 0.118 nan 8.270 nan 0.000 0.463 7 F N -1.884 118.157 119.950 0.151 0.000 2.799 7 F HA 0.402 4.929 4.527 0.000 0.000 0.316 7 F C -1.668 174.229 175.800 0.161 0.000 1.155 7 F CA -1.371 56.713 58.000 0.139 0.000 0.916 7 F CB 1.086 40.164 39.000 0.131 0.000 1.294 7 F HN 0.191 nan 8.300 nan 0.000 0.447 8 N N 1.511 120.407 118.700 0.325 0.000 2.488 8 N HA 0.538 5.278 4.740 0.000 0.000 0.274 8 N C -0.591 175.087 175.510 0.281 0.000 1.111 8 N CA 0.267 53.459 53.050 0.236 0.000 0.974 8 N CB 1.741 40.379 38.487 0.251 0.000 1.089 8 N HN 0.875 nan 8.380 nan 0.000 0.465 9 T N 0.581 115.151 114.554 0.027 0.000 2.693 9 T HA 0.168 4.518 4.350 0.000 0.000 0.304 9 T C -1.630 172.673 174.700 -0.662 0.000 1.471 9 T CA -0.586 61.389 62.100 -0.209 0.000 0.993 9 T CB 0.104 68.925 68.868 -0.077 0.000 1.554 9 T HN 0.306 nan 8.240 nan 0.000 0.496 10 Y N 1.437 121.177 120.300 -0.933 0.000 2.377 10 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 10 Y C 0.302 175.953 175.900 -0.415 0.000 1.108 10 Y CA -0.519 57.152 58.100 -0.715 0.000 1.308 10 Y CB 0.390 38.589 38.460 -0.436 0.000 1.216 10 Y HN 0.704 nan 8.280 nan 0.000 0.518 11 C N 10.660 129.519 119.300 -0.735 0.000 2.239 11 C HA 0.423 4.883 4.460 0.000 0.000 0.323 11 C C -1.249 173.179 174.990 -0.936 0.000 1.205 11 C CA -2.391 56.333 59.018 -0.490 0.000 1.584 11 C CB -0.011 27.648 27.740 -0.134 0.000 2.201 11 C HN 0.826 nan 8.230 nan 0.000 0.475 12 P HA -0.124 nan 4.420 nan 0.000 0.231 12 P C 0.804 177.786 177.300 -0.530 0.000 1.158 12 P CA 1.484 64.206 63.100 -0.629 0.000 0.763 12 P CB -0.036 31.368 31.700 -0.493 0.000 0.805 13 H N -1.207 117.741 119.070 -0.202 0.000 2.361 13 H HA 0.099 4.655 4.556 -0.000 0.000 0.308 13 H C 2.209 177.467 175.328 -0.117 0.000 1.053 13 H CA 0.657 56.640 56.048 -0.109 0.000 1.377 13 H CB -0.977 28.746 29.762 -0.066 0.000 1.434 13 H HN 0.158 nan 8.280 nan 0.000 0.548 14 C N 0.866 120.136 119.300 -0.049 0.000 2.432 14 C HA -0.045 4.415 4.460 0.000 0.000 0.280 14 C C 1.367 176.299 174.990 -0.097 0.000 1.353 14 C CA 0.528 59.507 59.018 -0.064 0.000 1.766 14 C CB -0.927 26.765 27.740 -0.079 0.000 1.924 14 C HN 0.692 nan 8.230 nan 0.000 0.509 15 N N 1.333 119.894 118.700 -0.232 0.000 2.815 15 N HA -0.154 4.586 4.740 0.000 0.000 0.249 15 N C -0.381 175.091 175.510 -0.065 0.000 1.114 15 N CA 1.468 54.411 53.050 -0.179 0.000 0.717 15 N CB -1.027 37.467 38.487 0.013 0.000 1.074 15 N HN 0.893 nan 8.380 nan 0.000 0.555 16 E N -1.473 118.606 120.200 -0.201 0.000 2.407 16 E HA 0.319 4.669 4.350 0.000 0.000 0.279 16 E C -1.268 175.364 176.600 0.054 0.000 1.012 16 E CA -0.853 55.587 56.400 0.066 0.000 0.800 16 E CB 0.587 30.329 29.700 0.070 0.000 1.276 16 E HN 0.129 nan 8.360 nan 0.000 0.452 17 H N 0.630 119.750 119.070 0.084 0.000 2.886 17 H HA 0.323 4.879 4.556 0.000 0.000 0.329 17 H C -0.523 174.849 175.328 0.074 0.000 1.044 17 H CA 0.721 56.831 56.048 0.104 0.000 1.456 17 H CB 0.884 30.726 29.762 0.133 0.000 1.464 17 H HN 0.374 nan 8.280 nan 0.000 0.573 18 Q N 0.880 120.770 119.800 0.150 0.000 2.590 18 Q HA 0.194 4.534 4.340 0.000 0.000 0.295 18 Q C -0.879 175.207 176.000 0.144 0.000 0.973 18 Q CA -0.954 54.907 55.803 0.097 0.000 0.768 18 Q CB 2.542 31.273 28.738 -0.012 0.000 1.479 18 Q HN 0.685 nan 8.270 nan 0.000 0.419 19 E N 0.693 120.926 120.200 0.054 0.000 2.360 19 E HA 0.119 4.469 4.350 0.000 0.000 0.269 19 E C -1.173 175.404 176.600 -0.038 0.000 1.022 19 E CA 0.177 56.603 56.400 0.045 0.000 0.887 19 E CB 0.517 30.228 29.700 0.017 0.000 0.990 19 E HN 0.389 nan 8.360 nan 0.000 0.426 20 H N 1.652 120.589 119.070 -0.222 0.000 2.797 20 H HA 0.301 4.857 4.556 -0.000 0.000 0.372 20 H C -0.812 174.393 175.328 -0.205 0.000 1.168 20 H CA -0.746 55.173 56.048 -0.214 0.000 1.163 20 H CB 1.554 31.151 29.762 -0.275 0.000 1.778 20 H HN 0.446 nan 8.280 nan 0.000 0.551 21 E N 1.871 122.061 120.200 -0.016 0.000 2.187 21 E HA 0.413 4.763 4.350 0.000 0.000 0.268 21 E C -1.182 175.381 176.600 -0.062 0.000 0.896 21 E CA -0.790 55.584 56.400 -0.043 0.000 0.766 21 E CB 1.454 31.112 29.700 -0.069 0.000 1.142 21 E HN 0.306 nan 8.360 nan 0.000 0.408 22 V N 4.180 124.057 119.914 -0.061 0.000 2.439 22 V HA 0.353 4.473 4.120 0.000 0.000 0.282 22 V C 0.034 175.942 176.094 -0.310 0.000 1.039 22 V CA -0.348 61.871 62.300 -0.134 0.000 0.913 22 V CB 1.347 33.255 31.823 0.141 0.000 0.983 22 V HN 0.708 nan 8.190 nan 0.000 0.460 23 E N 3.626 123.658 120.200 -0.280 0.000 2.340 23 E HA 0.440 4.790 4.350 0.000 0.000 0.273 23 E C -1.085 175.444 176.600 -0.119 0.000 0.891 23 E CA -0.935 55.295 56.400 -0.282 0.000 0.757 23 E CB 2.010 31.584 29.700 -0.211 0.000 1.231 23 E HN 0.592 nan 8.360 nan 0.000 0.439 24 K N 1.742 122.128 120.400 -0.024 0.000 2.350 24 K HA 0.190 4.510 4.320 0.000 0.000 0.279 24 K C -0.472 176.116 176.600 -0.020 0.000 1.027 24 K CA -0.458 55.852 56.287 0.039 0.000 0.969 24 K CB 1.260 33.823 32.500 0.105 0.000 0.954 24 K HN 0.276 nan 8.250 nan 0.000 0.474 25 V N 4.800 124.700 119.914 -0.025 0.000 2.450 25 V HA -0.004 4.116 4.120 0.000 0.000 0.281 25 V C 0.659 176.744 176.094 -0.015 0.000 1.019 25 V CA 0.216 62.502 62.300 -0.023 0.000 1.062 25 V CB -0.164 31.650 31.823 -0.015 0.000 0.979 25 V HN 0.625 nan 8.190 nan 0.000 0.477 26 R N 3.308 123.798 120.500 -0.016 0.000 2.357 26 R HA 0.343 4.683 4.340 0.000 0.000 0.296 26 R C 0.296 176.592 176.300 -0.007 0.000 1.052 26 R CA -0.338 55.755 56.100 -0.011 0.000 0.988 26 R CB 0.903 31.194 30.300 -0.015 0.000 1.025 26 R HN 0.701 nan 8.270 nan 0.000 0.469 27 S N 1.180 116.878 115.700 -0.004 0.000 2.537 27 S HA 0.091 4.561 4.470 0.000 0.000 0.286 27 S C 0.491 175.091 174.600 0.001 0.000 1.299 27 S CA -0.431 57.769 58.200 0.000 0.000 1.067 27 S CB 1.049 64.250 63.200 0.001 0.000 0.864 27 S HN 0.717 nan 8.310 nan 0.000 0.494 28 G N 2.188 110.990 108.800 0.004 0.000 2.444 28 G HA2 0.401 4.361 3.960 0.000 0.000 0.268 28 G HA3 0.401 4.361 3.960 0.000 0.000 0.268 28 G C -0.228 174.676 174.900 0.006 0.000 1.203 28 G CA -0.703 44.399 45.100 0.004 0.000 0.835 28 G HN 0.638 nan 8.290 nan 0.000 0.543 29 R N 0.634 121.136 120.500 0.004 0.000 2.490 29 R HA 0.159 4.499 4.340 0.000 0.000 0.280 29 R C 0.604 176.908 176.300 0.008 0.000 1.077 29 R CA -0.133 55.970 56.100 0.005 0.000 1.065 29 R CB 0.530 30.831 30.300 0.002 0.000 1.003 29 R HN 0.622 nan 8.270 nan 0.000 0.470 30 Q N 0.123 119.929 119.800 0.009 0.000 2.382 30 Q HA 0.073 4.413 4.340 0.000 0.000 0.229 30 Q C 0.875 176.879 176.000 0.008 0.000 1.006 30 Q CA 0.138 55.948 55.803 0.012 0.000 0.916 30 Q CB 1.270 30.016 28.738 0.013 0.000 1.235 30 Q HN 0.772 nan 8.270 nan 0.000 0.512 31 T N -3.830 110.730 114.554 0.010 0.000 3.000 31 T HA 0.234 4.584 4.350 0.000 0.000 0.248 31 T C 1.177 175.877 174.700 0.000 0.000 1.034 31 T CA 0.389 62.493 62.100 0.006 0.000 1.060 31 T CB 0.223 69.097 68.868 0.010 0.000 0.983 31 T HN 0.932 nan 8.240 nan 0.000 0.482 32 G N 1.641 110.441 108.800 0.000 0.000 2.143 32 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 32 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 32 G C 0.415 175.306 174.900 -0.016 0.000 0.991 32 G CA 0.470 45.562 45.100 -0.013 0.000 0.689 32 G HN 0.553 nan 8.290 nan 0.000 0.522 33 M N -1.077 118.524 119.600 0.001 0.000 2.502 33 M HA 0.298 4.778 4.480 0.000 0.000 0.351 33 M C 0.611 176.930 176.300 0.032 0.000 1.118 33 M CA -0.229 55.075 55.300 0.006 0.000 0.952 33 M CB 0.679 33.285 32.600 0.010 0.000 1.424 33 M HN -0.006 nan 8.290 nan 0.000 0.529 34 K N -0.326 120.101 120.400 0.045 0.000 2.107 34 K HA 0.071 4.391 4.320 0.000 0.000 0.251 34 K C 0.279 176.958 176.600 0.131 0.000 1.012 34 K CA -0.234 56.114 56.287 0.102 0.000 0.920 34 K CB 0.459 33.026 32.500 0.111 0.000 1.033 34 K HN 0.202 nan 8.250 nan 0.000 0.478 35 W N 2.114 123.423 121.300 0.015 0.000 2.321 35 W HA -0.247 4.413 4.660 0.000 0.000 0.306 35 W C 1.401 177.938 176.519 0.028 0.000 1.217 35 W CA 1.359 58.716 57.345 0.019 0.000 1.257 35 W CB -0.161 29.315 29.460 0.026 0.000 1.145 35 W HN 0.622 nan 8.180 nan 0.000 0.509 36 I N 1.341 122.001 120.570 0.150 0.000 2.286 36 I HA -0.305 3.865 4.170 0.000 0.000 0.248 36 I C 1.984 177.965 176.117 -0.226 0.000 1.115 36 I CA 2.132 63.387 61.300 -0.076 0.000 1.392 36 I CB -0.724 37.401 38.000 0.207 0.000 1.065 36 I HN -0.018 nan 8.210 nan 0.000 0.418 37 D N 0.293 120.611 120.400 -0.138 0.000 2.144 37 D HA -0.181 4.459 4.640 0.000 0.000 0.199 37 D C 2.275 178.414 176.300 -0.269 0.000 0.984 37 D CA 1.218 55.117 54.000 -0.169 0.000 0.834 37 D CB -0.192 40.556 40.800 -0.086 0.000 0.955 37 D HN 0.446 nan 8.370 nan 0.000 0.465 38 R N 0.490 120.814 120.500 -0.293 0.000 2.115 38 R HA -0.035 4.305 4.340 0.000 0.000 0.226 38 R C 2.342 178.380 176.300 -0.437 0.000 1.100 38 R CA 0.492 56.407 56.100 -0.307 0.000 0.980 38 R CB -0.152 30.003 30.300 -0.241 0.000 0.875 38 R HN 0.235 nan 8.270 nan 0.000 0.445 39 Q N 1.191 120.595 119.800 -0.661 0.000 2.119 39 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 39 Q C 2.180 177.789 176.000 -0.652 0.000 0.972 39 Q CA 1.272 56.688 55.803 -0.645 0.000 0.847 39 Q CB 0.088 28.291 28.738 -0.891 0.000 0.903 39 Q HN 0.199 nan 8.270 nan 0.000 0.433 40 R N 0.365 120.295 120.500 -0.950 0.000 2.091 40 R HA -0.179 4.161 4.340 0.000 0.000 0.238 40 R C 1.819 177.677 176.300 -0.736 0.000 1.136 40 R CA 1.960 57.170 56.100 -1.483 0.000 0.959 40 R CB -0.016 29.645 30.300 -1.066 0.000 0.856 40 R HN 0.331 nan 8.270 nan 0.000 0.437 41 E N -0.350 119.576 120.200 -0.457 0.000 2.072 41 E HA -0.148 4.202 4.350 0.000 0.000 0.191 41 E C 2.266 178.733 176.600 -0.222 0.000 0.985 41 E CA 0.933 57.166 56.400 -0.278 0.000 0.801 41 E CB 0.010 29.587 29.700 -0.206 0.000 0.750 41 E HN 0.311 nan 8.360 nan 0.000 0.452 42 R N 0.516 120.879 120.500 -0.229 0.000 2.092 42 R HA -0.048 4.292 4.340 0.000 0.000 0.231 42 R C 1.325 177.562 176.300 -0.106 0.000 1.119 42 R CA 1.077 57.089 56.100 -0.147 0.000 0.970 42 R CB -0.013 30.206 30.300 -0.136 0.000 0.864 42 R HN 0.094 nan 8.270 nan 0.000 0.440 43 N N -0.378 118.246 118.700 -0.128 0.000 2.280 43 N HA 0.033 4.773 4.740 0.000 0.000 0.192 43 N C -0.529 174.990 175.510 0.016 0.000 1.109 43 N CA 0.297 53.342 53.050 -0.008 0.000 0.855 43 N CB 0.829 39.396 38.487 0.133 0.000 0.974 43 N HN -0.095 nan 8.380 nan 0.000 0.482 44 S N -0.061 115.596 115.700 -0.071 0.000 2.452 44 S HA 0.705 5.175 4.470 0.000 0.000 0.284 44 S C 0.668 175.252 174.600 -0.027 0.000 1.171 44 S CA -0.654 57.528 58.200 -0.030 0.000 1.064 44 S CB 1.581 64.727 63.200 -0.090 0.000 0.967 44 S HN 0.387 nan 8.310 nan 0.000 0.484 45 G N 1.950 110.750 108.800 -0.000 0.000 3.039 45 G HA2 0.548 4.508 3.960 0.000 0.000 0.202 45 G HA3 0.548 4.508 3.960 0.000 0.000 0.202 45 G C -0.790 174.111 174.900 0.002 0.000 1.151 45 G CA -0.840 44.257 45.100 -0.005 0.000 0.836 45 G HN 0.606 nan 8.290 nan 0.000 0.598 46 I N 2.055 122.626 120.570 0.002 0.000 2.618 46 I HA 0.387 4.557 4.170 0.000 0.000 0.284 46 I C 1.200 177.322 176.117 0.009 0.000 1.146 46 I CA 1.649 62.951 61.300 0.003 0.000 1.425 46 I CB 0.208 38.209 38.000 0.002 0.000 1.383 46 I HN 1.156 nan 8.210 nan 0.000 0.562 47 G N 5.269 114.074 108.800 0.009 0.000 2.615 47 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 47 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 47 G C -0.362 174.549 174.900 0.018 0.000 1.339 47 G CA -0.415 44.692 45.100 0.012 0.000 0.884 47 G HN 0.799 nan 8.290 nan 0.000 0.559 48 N N 0.785 119.496 118.700 0.019 0.000 2.479 48 N HA 0.369 5.109 4.740 0.000 0.000 0.257 48 N C 0.130 175.663 175.510 0.038 0.000 1.232 48 N CA 0.539 53.604 53.050 0.024 0.000 0.920 48 N CB 0.485 38.982 38.487 0.016 0.000 1.105 48 N HN 0.427 nan 8.380 nan 0.000 0.444 49 D N 2.574 123.008 120.400 0.057 0.000 2.755 49 D HA 0.211 4.851 4.640 0.000 0.000 0.257 49 D C 1.229 177.583 176.300 0.090 0.000 1.291 49 D CA 0.210 54.271 54.000 0.102 0.000 0.836 49 D CB -0.266 40.628 40.800 0.156 0.000 1.059 49 D HN 0.772 nan 8.370 nan 0.000 0.486 50 G N 3.180 111.995 108.800 0.024 0.000 2.634 50 G HA2 -0.461 3.499 3.960 0.000 0.000 0.309 50 G HA3 -0.461 3.499 3.960 0.000 0.000 0.309 50 G C 1.228 176.067 174.900 -0.102 0.000 1.265 50 G CA 0.952 46.030 45.100 -0.036 0.000 0.998 50 G HN 0.430 nan 8.290 nan 0.000 0.551 51 K N -0.063 120.188 120.400 -0.249 0.000 2.218 51 K HA 0.007 4.327 4.320 0.000 0.000 0.205 51 K C 2.137 178.511 176.600 -0.377 0.000 1.046 51 K CA 2.365 58.432 56.287 -0.366 0.000 0.933 51 K CB -0.331 31.841 32.500 -0.546 0.000 0.728 51 K HN 0.449 nan 8.250 nan 0.000 0.454 52 F N 1.331 121.274 119.950 -0.012 0.000 2.769 52 F HA 0.110 4.637 4.527 -0.000 0.000 0.304 52 F C 1.377 177.168 175.800 -0.015 0.000 1.158 52 F CA -0.147 57.842 58.000 -0.020 0.000 1.398 52 F CB 0.456 39.435 39.000 -0.034 0.000 1.094 52 F HN 0.007 nan 8.300 nan 0.000 0.553 53 S N -1.070 114.678 115.700 0.080 0.000 2.559 53 S HA 0.124 4.594 4.470 0.000 0.000 0.226 53 S C 0.640 175.255 174.600 0.025 0.000 1.000 53 S CA -0.341 57.892 58.200 0.054 0.000 0.948 53 S CB 0.173 63.395 63.200 0.037 0.000 0.870 53 S HN 0.133 nan 8.310 nan 0.000 0.497 54 K N 2.132 122.536 120.400 0.006 0.000 2.237 54 K HA 0.392 4.712 4.320 0.000 0.000 0.270 54 K C -0.117 176.491 176.600 0.013 0.000 1.015 54 K CA -0.283 56.002 56.287 -0.003 0.000 0.949 54 K CB 1.076 33.560 32.500 -0.027 0.000 0.976 54 K HN 0.104 nan 8.250 nan 0.000 0.472 55 V N -0.552 119.368 119.914 0.010 0.000 2.919 55 V HA 0.437 4.557 4.120 0.000 0.000 0.316 55 V C -2.321 173.779 176.094 0.011 0.000 1.077 55 V CA -2.458 59.851 62.300 0.014 0.000 0.977 55 V CB 0.578 32.408 31.823 0.012 0.000 1.039 55 V HN 0.643 nan 8.190 nan 0.000 0.441 56 P HA 0.143 nan 4.420 nan 0.000 0.262 56 P C 0.622 177.926 177.300 0.006 0.000 1.151 56 P CA 1.260 64.366 63.100 0.011 0.000 0.757 56 P CB -0.107 31.600 31.700 0.011 0.000 0.754 57 G N 1.915 110.718 108.800 0.005 0.000 2.479 57 G HA2 0.440 4.400 3.960 0.000 0.000 0.275 57 G HA3 0.440 4.400 3.960 0.000 0.000 0.275 57 G C 0.592 175.493 174.900 0.002 0.000 1.421 57 G CA -0.104 44.997 45.100 0.003 0.000 1.059 57 G HN 0.667 nan 8.290 nan 0.000 0.535 58 G N -1.887 106.914 108.800 0.001 0.000 2.695 58 G HA2 0.519 4.479 3.960 0.000 0.000 0.213 58 G HA3 0.519 4.479 3.960 0.000 0.000 0.213 58 G C -1.021 173.878 174.900 -0.001 0.000 1.406 58 G CA -0.356 44.744 45.100 0.000 0.000 1.049 58 G HN 0.467 nan 8.290 nan 0.000 0.573 59 D N -0.849 119.550 120.400 -0.002 0.000 2.732 59 D HA 0.402 5.042 4.640 0.000 0.000 0.229 59 D C -0.764 175.533 176.300 -0.004 0.000 1.152 59 D CA -0.570 53.427 54.000 -0.004 0.000 0.854 59 D CB 2.684 43.481 40.800 -0.005 0.000 1.590 59 D HN 0.080 nan 8.370 nan 0.000 0.468 60 K N 1.733 122.130 120.400 -0.006 0.000 2.185 60 K HA 0.304 4.624 4.320 0.000 0.000 0.271 60 K C -1.340 175.255 176.600 -0.008 0.000 1.013 60 K CA -1.417 54.866 56.287 -0.006 0.000 0.943 60 K CB 0.698 33.194 32.500 -0.007 0.000 0.998 60 K HN 0.067 nan 8.250 nan 0.000 0.468 61 P HA -0.089 nan 4.420 nan 0.000 0.218 61 P C -0.492 176.802 177.300 -0.011 0.000 1.148 61 P CA 1.086 64.182 63.100 -0.007 0.000 0.822 61 P CB 0.335 32.033 31.700 -0.003 0.000 0.784 62 T N 0.522 115.068 114.554 -0.014 0.000 2.912 62 T HA 0.348 4.698 4.350 0.000 0.000 0.299 62 T C -0.351 174.330 174.700 -0.032 0.000 1.052 62 T CA -0.809 61.277 62.100 -0.023 0.000 0.996 62 T CB 2.414 71.271 68.868 -0.018 0.000 1.070 62 T HN -0.152 nan 8.240 nan 0.000 0.465 63 K N 1.890 122.260 120.400 -0.051 0.000 2.139 63 K HA 0.537 4.857 4.320 0.000 0.000 0.243 63 K C -0.105 176.435 176.600 -0.100 0.000 0.983 63 K CA -0.833 55.417 56.287 -0.062 0.000 0.890 63 K CB 1.754 34.216 32.500 -0.063 0.000 1.090 63 K HN 0.447 nan 8.250 nan 0.000 0.445 64 K N 0.800 121.139 120.400 -0.102 0.000 2.098 64 K HA 0.188 4.508 4.320 0.000 0.000 0.257 64 K C -0.099 176.348 176.600 -0.254 0.000 0.999 64 K CA -0.309 55.882 56.287 -0.161 0.000 0.924 64 K CB 0.655 33.106 32.500 -0.081 0.000 1.028 64 K HN 0.401 nan 8.250 nan 0.000 0.466 65 T N 1.610 115.876 114.554 -0.479 0.000 2.934 65 T HA -0.057 4.293 4.350 0.000 0.000 0.306 65 T C -0.218 174.315 174.700 -0.277 0.000 1.042 65 T CA 0.514 62.277 62.100 -0.562 0.000 1.145 65 T CB 0.115 68.252 68.868 -1.218 0.000 0.982 65 T HN 0.483 nan 8.240 nan 0.000 0.544 66 D N 3.546 123.834 120.400 -0.186 0.000 2.378 66 D HA 0.405 5.045 4.640 0.000 0.000 0.265 66 D C -0.785 175.475 176.300 -0.066 0.000 1.229 66 D CA -0.380 53.570 54.000 -0.084 0.000 0.914 66 D CB -0.116 40.646 40.800 -0.062 0.000 1.140 66 D HN 0.334 nan 8.370 nan 0.000 0.516 67 L N 1.387 122.572 121.223 -0.063 0.000 2.323 67 L HA 0.606 4.946 4.340 0.000 0.000 0.265 67 L C 0.287 177.040 176.870 -0.195 0.000 1.012 67 L CA -1.096 53.658 54.840 -0.144 0.000 0.820 67 L CB 2.200 44.106 42.059 -0.254 0.000 1.334 67 L HN -0.066 nan 8.230 nan 0.000 0.427 68 K N 0.831 121.066 120.400 -0.275 0.000 2.207 68 K HA 0.527 4.847 4.320 0.000 0.000 0.255 68 K C -1.774 174.589 176.600 -0.394 0.000 0.941 68 K CA -0.643 55.525 56.287 -0.199 0.000 0.825 68 K CB 1.864 34.306 32.500 -0.097 0.000 1.119 68 K HN 0.312 nan 8.250 nan 0.000 0.430 69 Y N 1.733 121.955 120.300 -0.131 0.000 2.388 69 Y HA 0.304 4.854 4.550 0.000 0.000 0.328 69 Y C 0.064 175.995 175.900 0.050 0.000 0.963 69 Y CA -0.786 57.245 58.100 -0.115 0.000 1.240 69 Y CB 1.153 39.352 38.460 -0.436 0.000 1.118 69 Y HN 0.201 nan 8.280 nan 0.000 0.484 70 R N 1.975 122.558 120.500 0.138 0.000 2.229 70 R HA 0.325 4.665 4.340 0.000 0.000 0.328 70 R C -0.567 175.662 176.300 -0.119 0.000 1.009 70 R CA -0.600 55.532 56.100 0.053 0.000 0.864 70 R CB 1.240 31.525 30.300 -0.026 0.000 1.085 70 R HN 0.743 nan 8.270 nan 0.000 0.453 71 C N 3.029 122.177 119.300 -0.254 0.000 2.648 71 C HA 0.143 4.603 4.460 0.000 0.000 0.419 71 C C 2.005 176.799 174.990 -0.326 0.000 1.352 71 C CA -0.144 58.502 59.018 -0.619 0.000 1.816 71 C CB -0.341 27.187 27.740 -0.354 0.000 2.598 71 C HN 1.007 nan 8.230 nan 0.000 0.598 72 G N 2.970 111.577 108.800 -0.321 0.000 2.598 72 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 72 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 72 G C 1.331 176.162 174.900 -0.115 0.000 1.131 72 G CA 0.951 45.953 45.100 -0.162 0.000 0.785 72 G HN 0.915 nan 8.290 nan 0.000 0.539 73 E N -0.967 119.158 120.200 -0.125 0.000 2.354 73 E HA -0.026 4.324 4.350 0.000 0.000 0.203 73 E C 2.235 178.793 176.600 -0.070 0.000 0.841 73 E CA 0.583 56.936 56.400 -0.079 0.000 1.046 73 E CB 0.054 29.716 29.700 -0.062 0.000 1.040 73 E HN 0.362 nan 8.360 nan 0.000 0.504 74 C N -0.749 118.503 119.300 -0.079 0.000 2.696 74 C HA 0.559 5.019 4.460 0.000 0.000 0.264 74 C C 1.773 176.723 174.990 -0.067 0.000 1.288 74 C CA 0.362 59.344 59.018 -0.061 0.000 1.717 74 C CB -0.531 27.182 27.740 -0.045 0.000 1.893 74 C HN 0.569 nan 8.230 nan 0.000 0.577 75 G N 1.080 109.833 108.800 -0.077 0.000 2.168 75 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 75 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 75 G C -0.054 174.811 174.900 -0.059 0.000 0.977 75 G CA 0.638 45.696 45.100 -0.069 0.000 0.659 75 G HN 0.739 nan 8.290 nan 0.000 0.533 76 K N 0.368 120.735 120.400 -0.055 0.000 2.110 76 K HA 0.728 5.048 4.320 0.000 0.000 0.263 76 K C 0.400 177.056 176.600 0.093 0.000 0.975 76 K CA 0.038 56.291 56.287 -0.057 0.000 0.895 76 K CB 1.770 34.114 32.500 -0.260 0.000 1.060 76 K HN 0.412 nan 8.250 nan 0.000 0.448 77 A N 2.336 125.227 122.820 0.118 0.000 2.299 77 A HA 0.516 4.836 4.320 0.000 0.000 0.332 77 A C -0.848 176.966 177.584 0.384 0.000 1.131 77 A CA -0.613 51.557 52.037 0.221 0.000 0.844 77 A CB 0.636 19.696 19.000 0.100 0.000 1.251 77 A HN 0.939 nan 8.150 nan 0.000 0.486 78 H N -0.454 118.793 119.070 0.294 0.000 2.928 78 H HA 0.734 5.290 4.556 0.000 0.000 0.371 78 H C -1.852 173.643 175.328 0.279 0.000 1.186 78 H CA -0.988 55.212 56.048 0.253 0.000 1.134 78 H CB 0.741 30.581 29.762 0.129 0.000 1.824 78 H HN 0.506 nan 8.280 nan 0.000 0.554 79 L N 1.180 122.532 121.223 0.215 0.000 2.332 79 L HA 0.664 5.004 4.340 0.000 0.000 0.269 79 L C 0.323 177.314 176.870 0.202 0.000 1.016 79 L CA -0.934 54.024 54.840 0.197 0.000 0.809 79 L CB 1.687 43.841 42.059 0.158 0.000 1.280 79 L HN 0.529 nan 8.230 nan 0.000 0.447 80 R N -0.194 120.446 120.500 0.233 0.000 2.855 80 R HA 0.388 4.728 4.340 0.000 0.000 0.266 80 R C -1.103 175.316 176.300 0.199 0.000 1.034 80 R CA -1.031 55.175 56.100 0.177 0.000 0.944 80 R CB 1.974 32.324 30.300 0.084 0.000 1.219 80 R HN 0.532 nan 8.270 nan 0.000 0.474 81 E N 0.070 120.372 120.200 0.169 0.000 2.418 81 E HA 0.126 4.476 4.350 0.000 0.000 0.261 81 E C -0.001 176.750 176.600 0.252 0.000 1.070 81 E CA 0.126 56.627 56.400 0.168 0.000 0.931 81 E CB 0.777 30.562 29.700 0.142 0.000 0.954 81 E HN 0.610 nan 8.360 nan 0.000 0.439 82 G N 1.356 110.269 108.800 0.189 0.000 2.509 82 G HA2 0.513 4.473 3.960 0.000 0.000 0.328 82 G HA3 0.513 4.473 3.960 0.000 0.000 0.328 82 G C -1.594 173.452 174.900 0.243 0.000 1.194 82 G CA -0.800 44.386 45.100 0.145 0.000 0.967 82 G HN 0.615 nan 8.290 nan 0.000 0.488 83 W N -0.239 121.082 121.300 0.036 0.000 2.915 83 W HA 0.701 5.361 4.660 0.000 0.000 0.337 83 W C -0.145 176.380 176.519 0.009 0.000 1.102 83 W CA -1.587 55.769 57.345 0.019 0.000 1.224 83 W CB 1.118 30.587 29.460 0.014 0.000 1.416 83 W HN 0.453 nan 8.180 nan 0.000 0.503 84 R N 2.455 122.991 120.500 0.060 0.000 2.502 84 R HA 0.405 4.745 4.340 0.000 0.000 0.292 84 R C -0.344 175.937 176.300 -0.031 0.000 0.998 84 R CA 0.594 56.680 56.100 -0.023 0.000 1.056 84 R CB 0.289 30.610 30.300 0.036 0.000 0.939 84 R HN 0.640 nan 8.270 nan 0.000 0.411 85 A N 1.919 124.660 122.820 -0.131 0.000 2.429 85 A HA 0.436 4.756 4.320 0.000 0.000 0.289 85 A C 0.835 178.369 177.584 -0.084 0.000 1.043 85 A CA -0.446 51.535 52.037 -0.093 0.000 0.722 85 A CB 1.661 20.533 19.000 -0.212 0.000 1.243 85 A HN 0.772 nan 8.150 nan 0.000 0.415 86 G N 0.965 109.742 108.800 -0.038 0.000 2.440 86 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 86 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 86 G C 0.824 175.692 174.900 -0.053 0.000 1.154 86 G CA 1.205 46.282 45.100 -0.037 0.000 0.767 86 G HN 0.797 nan 8.290 nan 0.000 0.552 87 R N -1.582 118.883 120.500 -0.060 0.000 2.707 87 R HA 0.585 4.925 4.340 0.000 0.000 0.272 87 R C -2.276 173.958 176.300 -0.110 0.000 1.011 87 R CA -0.854 55.201 56.100 -0.075 0.000 0.893 87 R CB 1.664 31.933 30.300 -0.051 0.000 1.233 87 R HN 0.098 nan 8.270 nan 0.000 0.464 88 L N 2.459 123.587 121.223 -0.159 0.000 2.457 88 L HA 0.434 4.774 4.340 0.000 0.000 0.266 88 L C -1.365 175.289 176.870 -0.360 0.000 0.979 88 L CA -0.014 54.668 54.840 -0.264 0.000 0.857 88 L CB 1.733 43.586 42.059 -0.344 0.000 1.213 88 L HN 0.618 nan 8.230 nan 0.000 0.418 89 E N 3.988 124.006 120.200 -0.303 0.000 2.179 89 E HA 0.463 4.813 4.350 0.000 0.000 0.275 89 E C -1.235 175.180 176.600 -0.309 0.000 0.945 89 E CA -0.604 55.655 56.400 -0.234 0.000 0.792 89 E CB 1.707 31.364 29.700 -0.072 0.000 1.125 89 E HN 0.350 nan 8.360 nan 0.000 0.397 90 F N 1.138 121.107 119.950 0.030 0.000 2.377 90 F HA 0.220 4.747 4.527 -0.000 0.000 0.328 90 F C 0.730 176.555 175.800 0.042 0.000 1.094 90 F CA -0.608 57.418 58.000 0.044 0.000 1.093 90 F CB 0.933 39.957 39.000 0.040 0.000 1.214 90 F HN 0.179 nan 8.300 nan 0.000 0.518 91 Q N 2.589 122.536 119.800 0.245 0.000 2.400 91 Q HA 0.386 4.726 4.340 0.000 0.000 0.255 91 Q C -0.759 175.329 176.000 0.147 0.000 1.008 91 Q CA -0.512 55.382 55.803 0.152 0.000 0.841 91 Q CB 1.449 30.253 28.738 0.110 0.000 1.220 91 Q HN 0.697 nan 8.270 nan 0.000 0.474 92 E N 0.000 120.269 120.200 0.115 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.449 56.400 0.082 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440