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 3cc4_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 -0.045 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 Q N 1.475 121.255 119.800 -0.033 0.000 2.235 2 Q HA 0.753 5.093 4.340 -0.000 0.000 0.250 2 Q C -1.485 174.483 176.000 -0.053 0.000 0.909 2 Q CA -0.274 55.495 55.803 -0.055 0.000 0.910 2 Q CB 2.184 30.906 28.738 -0.027 0.000 1.223 2 Q HN 0.813 nan 8.270 nan 0.000 0.432 3 M N 3.622 123.171 119.600 -0.085 0.000 2.326 3 M HA 0.390 4.870 4.480 -0.000 0.000 0.292 3 M C -2.662 173.681 176.300 0.071 0.000 1.081 3 M CA -1.815 53.460 55.300 -0.042 0.000 0.919 3 M CB 2.555 35.082 32.600 -0.122 0.000 1.634 3 M HN 0.176 nan 8.290 nan 0.000 0.451 4 P HA 0.187 nan 4.420 nan 0.000 0.276 4 P C -0.520 176.946 177.300 0.277 0.000 1.235 4 P CA -0.088 63.086 63.100 0.123 0.000 0.772 4 P CB 1.214 32.940 31.700 0.044 0.000 0.871 5 R N 4.146 124.810 120.500 0.273 0.000 2.081 5 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 5 R C 0.554 176.989 176.300 0.225 0.000 1.131 5 R CA 1.629 57.847 56.100 0.197 0.000 0.960 5 R CB 0.003 30.348 30.300 0.076 0.000 0.856 5 R HN 0.471 nan 8.270 nan 0.000 0.436 6 R N -0.777 119.880 120.500 0.262 0.000 2.621 6 R HA 0.412 4.752 4.340 -0.000 0.000 0.292 6 R C -1.318 175.236 176.300 0.424 0.000 0.969 6 R CA -0.619 55.648 56.100 0.279 0.000 0.887 6 R CB 1.862 32.248 30.300 0.143 0.000 1.180 6 R HN 0.163 nan 8.270 nan 0.000 0.450 7 F N -1.256 118.780 119.950 0.143 0.000 2.719 7 F HA 0.423 4.950 4.527 -0.000 0.000 0.309 7 F C -1.358 174.542 175.800 0.166 0.000 1.138 7 F CA -1.345 56.739 58.000 0.141 0.000 0.943 7 F CB 1.444 40.527 39.000 0.138 0.000 1.304 7 F HN 0.190 nan 8.300 nan 0.000 0.445 8 N N 1.903 120.690 118.700 0.146 0.000 2.458 8 N HA 0.446 5.186 4.740 -0.000 0.000 0.270 8 N C -0.776 174.725 175.510 -0.015 0.000 1.102 8 N CA 0.375 53.465 53.050 0.067 0.000 0.967 8 N CB 1.744 40.336 38.487 0.175 0.000 1.078 8 N HN 0.826 nan 8.380 nan 0.000 0.471 9 T N 1.137 115.549 114.554 -0.236 0.000 2.739 9 T HA 0.150 4.500 4.350 -0.000 0.000 0.303 9 T C -1.456 172.794 174.700 -0.750 0.000 1.389 9 T CA -0.560 61.260 62.100 -0.468 0.000 1.001 9 T CB 0.312 68.911 68.868 -0.449 0.000 1.436 9 T HN 0.301 nan 8.240 nan 0.000 0.500 10 Y N 1.401 121.139 120.300 -0.937 0.000 2.425 10 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 10 Y C 0.280 175.918 175.900 -0.437 0.000 1.157 10 Y CA -0.456 57.253 58.100 -0.652 0.000 1.372 10 Y CB 0.347 38.585 38.460 -0.371 0.000 1.253 10 Y HN 0.698 nan 8.280 nan 0.000 0.536 11 C N 10.409 129.220 119.300 -0.815 0.000 2.271 11 C HA 0.443 4.903 4.460 -0.000 0.000 0.323 11 C C -1.321 173.048 174.990 -1.036 0.000 1.245 11 C CA -2.228 56.434 59.018 -0.593 0.000 1.548 11 C CB 0.278 27.917 27.740 -0.167 0.000 2.214 11 C HN 0.823 nan 8.230 nan 0.000 0.477 12 P HA -0.082 nan 4.420 nan 0.000 0.230 12 P C 0.838 177.834 177.300 -0.507 0.000 1.158 12 P CA 1.391 64.085 63.100 -0.678 0.000 0.769 12 P CB 0.003 31.375 31.700 -0.547 0.000 0.807 13 H N -1.433 117.512 119.070 -0.209 0.000 2.399 13 H HA 0.100 4.656 4.556 -0.000 0.000 0.300 13 H C 2.017 177.276 175.328 -0.115 0.000 1.048 13 H CA 0.568 56.548 56.048 -0.113 0.000 1.370 13 H CB -0.907 28.814 29.762 -0.068 0.000 1.428 13 H HN 0.186 nan 8.280 nan 0.000 0.534 14 C N 0.641 119.899 119.300 -0.070 0.000 2.495 14 C HA 0.039 4.499 4.460 -0.000 0.000 0.275 14 C C 1.411 176.344 174.990 -0.094 0.000 1.392 14 C CA 0.222 59.196 59.018 -0.073 0.000 1.766 14 C CB -0.925 26.764 27.740 -0.084 0.000 1.933 14 C HN 0.685 nan 8.230 nan 0.000 0.519 15 N N 1.346 119.924 118.700 -0.202 0.000 2.776 15 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 15 N C -0.328 175.202 175.510 0.033 0.000 1.112 15 N CA 1.524 54.516 53.050 -0.096 0.000 0.733 15 N CB -0.927 37.579 38.487 0.032 0.000 1.097 15 N HN 0.889 nan 8.380 nan 0.000 0.558 16 E N -1.347 118.799 120.200 -0.091 0.000 2.423 16 E HA 0.302 4.652 4.350 -0.000 0.000 0.280 16 E C -1.327 175.336 176.600 0.104 0.000 1.030 16 E CA -0.826 55.643 56.400 0.116 0.000 0.812 16 E CB 0.595 30.346 29.700 0.085 0.000 1.313 16 E HN 0.132 nan 8.360 nan 0.000 0.456 17 H N 0.563 119.688 119.070 0.092 0.000 2.848 17 H HA 0.346 4.902 4.556 -0.000 0.000 0.317 17 H C -0.655 174.708 175.328 0.058 0.000 1.046 17 H CA 0.589 56.694 56.048 0.094 0.000 1.470 17 H CB 1.009 30.836 29.762 0.108 0.000 1.483 17 H HN 0.381 nan 8.280 nan 0.000 0.548 18 Q N 0.896 120.760 119.800 0.106 0.000 2.553 18 Q HA 0.231 4.571 4.340 -0.000 0.000 0.293 18 Q C -1.001 175.047 176.000 0.080 0.000 1.038 18 Q CA -0.890 54.945 55.803 0.054 0.000 0.777 18 Q CB 1.938 30.647 28.738 -0.049 0.000 1.487 18 Q HN 0.693 nan 8.270 nan 0.000 0.426 19 E N 1.167 121.373 120.200 0.010 0.000 2.166 19 E HA 0.105 4.455 4.350 -0.000 0.000 0.279 19 E C -0.990 175.571 176.600 -0.065 0.000 1.095 19 E CA -0.027 56.379 56.400 0.010 0.000 0.888 19 E CB 0.306 30.015 29.700 0.015 0.000 1.041 19 E HN 0.482 nan 8.360 nan 0.000 0.414 20 H N 2.386 121.336 119.070 -0.200 0.000 2.496 20 H HA 0.274 4.830 4.556 -0.000 0.000 0.342 20 H C -0.351 174.929 175.328 -0.080 0.000 1.170 20 H CA -0.477 55.475 56.048 -0.161 0.000 1.274 20 H CB 1.169 30.795 29.762 -0.225 0.000 1.538 20 H HN 0.456 nan 8.280 nan 0.000 0.542 21 E N 1.671 121.920 120.200 0.081 0.000 2.187 21 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 21 E C -1.300 175.317 176.600 0.028 0.000 0.896 21 E CA -0.933 55.499 56.400 0.053 0.000 0.766 21 E CB 1.386 31.075 29.700 -0.018 0.000 1.142 21 E HN 0.383 nan 8.360 nan 0.000 0.408 22 V N 2.637 122.559 119.914 0.013 0.000 2.427 22 V HA 0.506 4.625 4.120 -0.000 0.000 0.286 22 V C -0.003 175.896 176.094 -0.326 0.000 1.034 22 V CA -0.665 61.567 62.300 -0.113 0.000 0.893 22 V CB 1.256 33.141 31.823 0.104 0.000 0.982 22 V HN 0.707 nan 8.190 nan 0.000 0.452 23 E N 2.792 122.828 120.200 -0.273 0.000 2.317 23 E HA 0.456 4.805 4.350 -0.000 0.000 0.270 23 E C -1.116 175.413 176.600 -0.118 0.000 0.885 23 E CA -0.990 55.247 56.400 -0.272 0.000 0.760 23 E CB 2.307 31.895 29.700 -0.186 0.000 1.227 23 E HN 0.674 nan 8.360 nan 0.000 0.434 24 K N 1.840 122.216 120.400 -0.040 0.000 2.297 24 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 24 K C -0.607 175.984 176.600 -0.016 0.000 1.053 24 K CA -0.470 55.834 56.287 0.029 0.000 0.940 24 K CB 1.290 33.846 32.500 0.094 0.000 1.019 24 K HN 0.268 nan 8.250 nan 0.000 0.475 25 V N 5.299 125.202 119.914 -0.018 0.000 2.420 25 V HA -0.033 4.087 4.120 -0.000 0.000 0.274 25 V C 0.773 176.862 176.094 -0.009 0.000 1.003 25 V CA 0.343 62.635 62.300 -0.014 0.000 1.092 25 V CB -0.557 31.263 31.823 -0.005 0.000 1.002 25 V HN 0.620 nan 8.190 nan 0.000 0.473 26 R N 3.262 123.755 120.500 -0.011 0.000 2.438 26 R HA 0.247 4.587 4.340 -0.000 0.000 0.287 26 R C 0.407 176.705 176.300 -0.003 0.000 1.077 26 R CA -0.274 55.821 56.100 -0.008 0.000 1.034 26 R CB 0.704 30.997 30.300 -0.011 0.000 0.993 26 R HN 0.670 nan 8.270 nan 0.000 0.459 27 S N 1.473 117.172 115.700 -0.001 0.000 2.498 27 S HA 0.071 4.541 4.470 -0.000 0.000 0.281 27 S C 0.490 175.092 174.600 0.003 0.000 1.265 27 S CA -0.447 57.754 58.200 0.002 0.000 1.071 27 S CB 0.978 64.180 63.200 0.003 0.000 0.894 27 S HN 0.706 nan 8.310 nan 0.000 0.491 28 G N 2.808 111.612 108.800 0.005 0.000 2.432 28 G HA2 0.295 4.255 3.960 -0.000 0.000 0.257 28 G HA3 0.295 4.255 3.960 -0.000 0.000 0.257 28 G C -0.072 174.832 174.900 0.007 0.000 1.238 28 G CA -0.641 44.463 45.100 0.006 0.000 0.838 28 G HN 0.646 nan 8.290 nan 0.000 0.547 29 R N 0.954 121.457 120.500 0.005 0.000 2.590 29 R HA 0.085 4.425 4.340 -0.000 0.000 0.274 29 R C 0.419 176.724 176.300 0.008 0.000 1.061 29 R CA 0.072 56.175 56.100 0.005 0.000 1.081 29 R CB 0.430 30.731 30.300 0.002 0.000 0.984 29 R HN 0.594 nan 8.270 nan 0.000 0.448 30 Q N 0.446 120.250 119.800 0.008 0.000 2.293 30 Q HA 0.049 4.389 4.340 -0.000 0.000 0.251 30 Q C 1.059 177.063 176.000 0.007 0.000 0.930 30 Q CA 0.006 55.816 55.803 0.010 0.000 0.893 30 Q CB 1.583 30.328 28.738 0.011 0.000 1.215 30 Q HN 0.757 nan 8.270 nan 0.000 0.425 31 T N -1.895 112.664 114.554 0.009 0.000 2.978 31 T HA 0.106 4.456 4.350 -0.000 0.000 0.262 31 T C 1.274 175.974 174.700 0.000 0.000 1.063 31 T CA 0.467 62.571 62.100 0.006 0.000 1.140 31 T CB -0.010 68.864 68.868 0.010 0.000 0.886 31 T HN 0.940 nan 8.240 nan 0.000 0.470 32 G N 1.370 110.170 108.800 0.000 0.000 2.147 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 32 G C 0.451 175.342 174.900 -0.014 0.000 1.005 32 G CA 0.472 45.565 45.100 -0.012 0.000 0.713 32 G HN 0.557 nan 8.290 nan 0.000 0.515 33 M N -1.219 118.383 119.600 0.002 0.000 2.416 33 M HA 0.276 4.756 4.480 -0.000 0.000 0.337 33 M C 0.925 177.244 176.300 0.032 0.000 1.074 33 M CA -0.110 55.195 55.300 0.008 0.000 0.968 33 M CB 0.595 33.202 32.600 0.012 0.000 1.472 33 M HN 0.050 nan 8.290 nan 0.000 0.539 34 K N -0.425 120.001 120.400 0.044 0.000 2.117 34 K HA 0.049 4.369 4.320 -0.000 0.000 0.240 34 K C 0.351 177.025 176.600 0.122 0.000 1.031 34 K CA -0.149 56.196 56.287 0.097 0.000 0.909 34 K CB 0.484 33.048 32.500 0.107 0.000 1.097 34 K HN 0.158 nan 8.250 nan 0.000 0.492 35 W N 1.286 122.597 121.300 0.017 0.000 2.338 35 W HA -0.205 4.455 4.660 0.000 0.000 0.304 35 W C 1.441 177.980 176.519 0.033 0.000 1.212 35 W CA 1.258 58.617 57.345 0.023 0.000 1.264 35 W CB -0.203 29.275 29.460 0.029 0.000 1.142 35 W HN 0.583 nan 8.180 nan 0.000 0.512 36 I N 1.293 121.859 120.570 -0.008 0.000 2.361 36 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 36 I C 1.909 177.878 176.117 -0.247 0.000 1.133 36 I CA 2.069 63.254 61.300 -0.193 0.000 1.413 36 I CB -0.616 37.450 38.000 0.111 0.000 1.073 36 I HN 0.007 nan 8.210 nan 0.000 0.424 37 D N 0.043 120.345 120.400 -0.163 0.000 2.149 37 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 37 D C 2.208 178.356 176.300 -0.254 0.000 0.972 37 D CA 0.936 54.830 54.000 -0.175 0.000 0.835 37 D CB -0.139 40.608 40.800 -0.089 0.000 0.966 37 D HN 0.432 nan 8.370 nan 0.000 0.476 38 R N 0.562 120.905 120.500 -0.260 0.000 2.148 38 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 38 R C 2.267 178.344 176.300 -0.371 0.000 1.088 38 R CA 0.440 56.387 56.100 -0.255 0.000 0.985 38 R CB -0.065 30.132 30.300 -0.171 0.000 0.880 38 R HN 0.210 nan 8.270 nan 0.000 0.451 39 Q N 0.798 120.254 119.800 -0.573 0.000 2.245 39 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 39 Q C 2.078 177.658 176.000 -0.699 0.000 0.955 39 Q CA 0.845 56.291 55.803 -0.594 0.000 0.870 39 Q CB 0.212 28.441 28.738 -0.849 0.000 0.945 39 Q HN 0.202 nan 8.270 nan 0.000 0.461 40 R N 0.377 120.309 120.500 -0.948 0.000 2.075 40 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 40 R C 1.704 177.575 176.300 -0.715 0.000 1.126 40 R CA 1.569 56.838 56.100 -1.386 0.000 0.963 40 R CB 0.129 29.881 30.300 -0.913 0.000 0.858 40 R HN 0.278 nan 8.270 nan 0.000 0.435 41 E N -0.445 119.490 120.200 -0.443 0.000 2.072 41 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 41 E C 2.231 178.702 176.600 -0.216 0.000 0.982 41 E CA 0.794 57.033 56.400 -0.268 0.000 0.803 41 E CB 0.070 29.654 29.700 -0.194 0.000 0.755 41 E HN 0.281 nan 8.360 nan 0.000 0.453 42 R N 0.736 121.102 120.500 -0.223 0.000 2.064 42 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 42 R C 1.852 178.088 176.300 -0.108 0.000 1.144 42 R CA 1.291 57.307 56.100 -0.140 0.000 0.932 42 R CB -0.239 29.989 30.300 -0.120 0.000 0.833 42 R HN 0.085 nan 8.270 nan 0.000 0.429 43 N N 0.446 119.075 118.700 -0.118 0.000 2.573 43 N HA -0.037 4.703 4.740 -0.000 0.000 0.187 43 N C -0.291 175.226 175.510 0.012 0.000 1.107 43 N CA 0.575 53.621 53.050 -0.006 0.000 0.918 43 N CB 0.185 38.759 38.487 0.145 0.000 0.966 43 N HN -0.018 nan 8.380 nan 0.000 0.448 44 S N -0.306 115.347 115.700 -0.078 0.000 2.430 44 S HA 0.630 5.100 4.470 -0.000 0.000 0.289 44 S C 0.831 175.413 174.600 -0.029 0.000 1.143 44 S CA -0.637 57.540 58.200 -0.040 0.000 1.067 44 S CB 1.585 64.725 63.200 -0.101 0.000 0.964 44 S HN 0.399 nan 8.310 nan 0.000 0.485 45 G N 2.451 111.250 108.800 -0.002 0.000 3.382 45 G HA2 0.538 4.498 3.960 -0.000 0.000 0.183 45 G HA3 0.538 4.498 3.960 -0.000 0.000 0.183 45 G C -0.681 174.220 174.900 0.001 0.000 1.246 45 G CA -0.631 44.466 45.100 -0.004 0.000 0.828 45 G HN 0.588 nan 8.290 nan 0.000 0.728 46 I N 1.755 122.328 120.570 0.004 0.000 2.396 46 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 46 I C 1.086 177.208 176.117 0.010 0.000 0.999 46 I CA 0.713 62.016 61.300 0.005 0.000 1.310 46 I CB 0.935 38.937 38.000 0.003 0.000 1.404 46 I HN 1.055 nan 8.210 nan 0.000 0.496 47 G N 5.396 114.202 108.800 0.009 0.000 2.553 47 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 47 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 47 G C -0.253 174.658 174.900 0.018 0.000 1.277 47 G CA -0.277 44.830 45.100 0.012 0.000 0.910 47 G HN 0.790 nan 8.290 nan 0.000 0.576 48 N N 0.857 119.568 118.700 0.019 0.000 2.416 48 N HA 0.357 5.097 4.740 -0.000 0.000 0.246 48 N C 0.392 175.926 175.510 0.039 0.000 1.260 48 N CA 0.631 53.695 53.050 0.025 0.000 0.897 48 N CB 0.465 38.961 38.487 0.016 0.000 1.110 48 N HN 0.425 nan 8.380 nan 0.000 0.439 49 D N 1.914 122.349 120.400 0.059 0.000 2.462 49 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 49 D C 1.236 177.589 176.300 0.088 0.000 1.173 49 D CA 0.432 54.497 54.000 0.108 0.000 0.831 49 D CB -0.119 40.786 40.800 0.175 0.000 1.001 49 D HN 0.742 nan 8.370 nan 0.000 0.499 50 G N 3.218 112.030 108.800 0.019 0.000 2.596 50 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.304 50 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.304 50 G C 1.201 176.037 174.900 -0.107 0.000 1.189 50 G CA 0.829 45.903 45.100 -0.043 0.000 0.986 50 G HN 0.401 nan 8.290 nan 0.000 0.548 51 K N 0.328 120.571 120.400 -0.262 0.000 2.209 51 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 51 K C 2.230 178.610 176.600 -0.366 0.000 1.048 51 K CA 2.227 58.286 56.287 -0.380 0.000 0.940 51 K CB -0.312 31.850 32.500 -0.563 0.000 0.729 51 K HN 0.465 nan 8.250 nan 0.000 0.451 52 F N 1.471 121.407 119.950 -0.023 0.000 2.802 52 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 52 F C 1.492 177.279 175.800 -0.022 0.000 1.168 52 F CA -0.060 57.922 58.000 -0.030 0.000 1.433 52 F CB 0.394 39.367 39.000 -0.045 0.000 1.115 52 F HN -0.000 nan 8.300 nan 0.000 0.582 53 S N -1.021 114.731 115.700 0.087 0.000 2.523 53 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 53 S C 0.639 175.254 174.600 0.025 0.000 0.996 53 S CA -0.277 57.956 58.200 0.055 0.000 0.921 53 S CB 0.077 63.300 63.200 0.038 0.000 0.829 53 S HN 0.138 nan 8.310 nan 0.000 0.495 54 K N 2.358 122.762 120.400 0.007 0.000 2.270 54 K HA 0.315 4.635 4.320 -0.000 0.000 0.276 54 K C -0.293 176.314 176.600 0.011 0.000 1.023 54 K CA -0.250 56.035 56.287 -0.004 0.000 0.955 54 K CB 1.125 33.608 32.500 -0.029 0.000 0.975 54 K HN 0.076 nan 8.250 nan 0.000 0.471 55 V N 0.770 120.689 119.914 0.008 0.000 2.398 55 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 55 V C -2.167 173.931 176.094 0.007 0.000 1.026 55 V CA -2.365 59.942 62.300 0.012 0.000 0.868 55 V CB 0.495 32.324 31.823 0.010 0.000 0.982 55 V HN 0.645 nan 8.190 nan 0.000 0.443 56 P HA 0.116 nan 4.420 nan 0.000 0.262 56 P C 0.815 178.118 177.300 0.005 0.000 1.151 56 P CA 1.223 64.328 63.100 0.008 0.000 0.757 56 P CB 0.097 31.804 31.700 0.011 0.000 0.754 57 G N 2.157 110.959 108.800 0.003 0.000 2.590 57 G HA2 0.388 4.348 3.960 -0.000 0.000 0.276 57 G HA3 0.388 4.348 3.960 -0.000 0.000 0.276 57 G C 0.758 175.658 174.900 0.001 0.000 1.337 57 G CA -0.190 44.911 45.100 0.001 0.000 1.030 57 G HN 0.663 nan 8.290 nan 0.000 0.534 58 G N -1.557 107.243 108.800 0.000 0.000 2.481 58 G HA2 0.439 4.399 3.960 -0.000 0.000 0.251 58 G HA3 0.439 4.399 3.960 -0.000 0.000 0.251 58 G C -0.586 174.313 174.900 -0.001 0.000 1.492 58 G CA -0.226 44.874 45.100 -0.000 0.000 1.060 58 G HN 0.517 nan 8.290 nan 0.000 0.553 59 D N -1.098 119.300 120.400 -0.002 0.000 2.601 59 D HA 0.407 5.047 4.640 -0.000 0.000 0.230 59 D C -0.675 175.622 176.300 -0.004 0.000 1.106 59 D CA -0.620 53.377 54.000 -0.004 0.000 0.873 59 D CB 2.414 43.210 40.800 -0.006 0.000 1.515 59 D HN 0.083 nan 8.370 nan 0.000 0.468 60 K N 1.659 122.056 120.400 -0.005 0.000 2.174 60 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 60 K C -1.412 175.184 176.600 -0.006 0.000 1.015 60 K CA -1.538 54.747 56.287 -0.004 0.000 0.933 60 K CB 0.740 33.238 32.500 -0.004 0.000 1.025 60 K HN 0.053 nan 8.250 nan 0.000 0.463 61 P HA -0.102 nan 4.420 nan 0.000 0.220 61 P C -0.586 176.708 177.300 -0.009 0.000 1.144 61 P CA 1.041 64.137 63.100 -0.006 0.000 0.800 61 P CB 0.347 32.046 31.700 -0.002 0.000 0.772 62 T N 0.654 115.202 114.554 -0.011 0.000 3.071 62 T HA 0.257 4.607 4.350 -0.000 0.000 0.311 62 T C -0.403 174.282 174.700 -0.025 0.000 1.042 62 T CA -0.847 61.242 62.100 -0.019 0.000 1.028 62 T CB 2.171 71.032 68.868 -0.011 0.000 1.068 62 T HN -0.151 nan 8.240 nan 0.000 0.451 63 K N 2.301 122.677 120.400 -0.041 0.000 2.087 63 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 63 K C 0.238 176.790 176.600 -0.080 0.000 0.988 63 K CA -0.726 55.531 56.287 -0.050 0.000 0.915 63 K CB 1.652 34.120 32.500 -0.054 0.000 1.043 63 K HN 0.459 nan 8.250 nan 0.000 0.457 64 K N 0.601 120.953 120.400 -0.079 0.000 2.120 64 K HA 0.137 4.457 4.320 -0.000 0.000 0.245 64 K C 0.077 176.551 176.600 -0.210 0.000 1.024 64 K CA -0.184 56.031 56.287 -0.121 0.000 0.906 64 K CB 0.470 32.935 32.500 -0.058 0.000 1.051 64 K HN 0.361 nan 8.250 nan 0.000 0.491 65 T N 1.530 115.867 114.554 -0.362 0.000 2.834 65 T HA 0.000 4.350 4.350 -0.000 0.000 0.298 65 T C -0.585 173.970 174.700 -0.242 0.000 0.966 65 T CA 0.239 62.048 62.100 -0.486 0.000 1.141 65 T CB 0.140 68.326 68.868 -1.138 0.000 0.905 65 T HN 0.360 nan 8.240 nan 0.000 0.535 66 D N 4.630 124.926 120.400 -0.173 0.000 2.458 66 D HA 0.406 5.046 4.640 -0.000 0.000 0.258 66 D C -0.725 175.537 176.300 -0.063 0.000 1.134 66 D CA -0.304 53.651 54.000 -0.076 0.000 0.915 66 D CB -0.038 40.730 40.800 -0.055 0.000 1.028 66 D HN 0.366 nan 8.370 nan 0.000 0.508 67 L N 1.772 122.968 121.223 -0.046 0.000 2.341 67 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 67 L C 0.238 177.046 176.870 -0.104 0.000 1.009 67 L CA -1.003 53.772 54.840 -0.109 0.000 0.819 67 L CB 2.332 44.241 42.059 -0.249 0.000 1.323 67 L HN -0.086 nan 8.230 nan 0.000 0.425 68 K N 1.477 121.763 120.400 -0.191 0.000 2.244 68 K HA 0.461 4.781 4.320 -0.000 0.000 0.260 68 K C -1.733 174.715 176.600 -0.254 0.000 0.951 68 K CA -0.605 55.619 56.287 -0.105 0.000 0.826 68 K CB 1.680 34.150 32.500 -0.050 0.000 1.108 68 K HN 0.303 nan 8.250 nan 0.000 0.433 69 Y N 2.411 122.660 120.300 -0.085 0.000 2.491 69 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 69 Y C 0.217 176.175 175.900 0.096 0.000 0.969 69 Y CA -0.740 57.328 58.100 -0.054 0.000 1.241 69 Y CB 0.830 39.065 38.460 -0.376 0.000 1.105 69 Y HN 0.184 nan 8.280 nan 0.000 0.503 70 R N 1.955 122.552 120.500 0.162 0.000 2.221 70 R HA 0.286 4.626 4.340 -0.000 0.000 0.327 70 R C -0.456 175.800 176.300 -0.073 0.000 1.033 70 R CA -0.529 55.616 56.100 0.074 0.000 0.887 70 R CB 1.193 31.491 30.300 -0.003 0.000 1.057 70 R HN 0.699 nan 8.270 nan 0.000 0.455 71 C N 2.917 122.098 119.300 -0.197 0.000 2.632 71 C HA 0.197 4.657 4.460 -0.000 0.000 0.415 71 C C 2.063 176.891 174.990 -0.270 0.000 1.332 71 C CA -0.147 58.566 59.018 -0.508 0.000 1.874 71 C CB -0.114 27.412 27.740 -0.356 0.000 2.596 71 C HN 0.995 nan 8.230 nan 0.000 0.590 72 G N 2.661 111.298 108.800 -0.272 0.000 2.448 72 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 72 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 72 G C 1.462 176.302 174.900 -0.099 0.000 1.135 72 G CA 0.874 45.890 45.100 -0.140 0.000 0.784 72 G HN 0.894 nan 8.290 nan 0.000 0.543 73 E N -0.498 119.638 120.200 -0.107 0.000 2.094 73 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 73 E C 2.564 179.128 176.600 -0.061 0.000 0.950 73 E CA 0.801 57.160 56.400 -0.068 0.000 0.842 73 E CB -0.028 29.640 29.700 -0.054 0.000 0.816 73 E HN 0.404 nan 8.360 nan 0.000 0.465 74 C N -0.324 118.935 119.300 -0.068 0.000 2.481 74 C HA 0.395 4.855 4.460 -0.000 0.000 0.275 74 C C 1.777 176.734 174.990 -0.056 0.000 1.419 74 C CA 0.551 59.538 59.018 -0.052 0.000 1.773 74 C CB -0.851 26.866 27.740 -0.038 0.000 1.862 74 C HN 0.620 nan 8.230 nan 0.000 0.530 75 G N 0.809 109.569 108.800 -0.067 0.000 2.153 75 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 75 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 75 G C -0.095 174.776 174.900 -0.050 0.000 0.994 75 G CA 0.603 45.668 45.100 -0.059 0.000 0.698 75 G HN 0.752 nan 8.290 nan 0.000 0.521 76 K N 0.078 120.452 120.400 -0.043 0.000 2.118 76 K HA 0.765 5.085 4.320 -0.000 0.000 0.254 76 K C 0.374 177.025 176.600 0.086 0.000 0.961 76 K CA -0.049 56.209 56.287 -0.049 0.000 0.876 76 K CB 1.868 34.241 32.500 -0.212 0.000 1.077 76 K HN 0.422 nan 8.250 nan 0.000 0.440 77 A N 2.006 124.891 122.820 0.107 0.000 2.299 77 A HA 0.520 4.840 4.320 -0.000 0.000 0.332 77 A C -0.957 176.872 177.584 0.408 0.000 1.131 77 A CA -0.563 51.610 52.037 0.227 0.000 0.844 77 A CB 0.673 19.745 19.000 0.119 0.000 1.251 77 A HN 0.940 nan 8.150 nan 0.000 0.486 78 H N -0.220 119.027 119.070 0.295 0.000 2.961 78 H HA 0.677 5.233 4.556 0.000 0.000 0.371 78 H C -2.038 173.446 175.328 0.261 0.000 1.190 78 H CA -0.927 55.272 56.048 0.251 0.000 1.138 78 H CB 0.750 30.582 29.762 0.117 0.000 1.816 78 H HN 0.507 nan 8.280 nan 0.000 0.551 79 L N 1.961 123.306 121.223 0.203 0.000 2.344 79 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 79 L C 0.428 177.389 176.870 0.151 0.000 1.035 79 L CA -0.863 54.079 54.840 0.170 0.000 0.807 79 L CB 1.659 43.809 42.059 0.151 0.000 1.237 79 L HN 0.529 nan 8.230 nan 0.000 0.442 80 R N 0.138 120.730 120.500 0.153 0.000 2.888 80 R HA 0.327 4.667 4.340 -0.000 0.000 0.264 80 R C -1.002 175.395 176.300 0.162 0.000 1.045 80 R CA -0.989 55.173 56.100 0.102 0.000 0.962 80 R CB 2.150 32.412 30.300 -0.062 0.000 1.210 80 R HN 0.544 nan 8.270 nan 0.000 0.479 81 E N 0.483 120.771 120.200 0.147 0.000 2.376 81 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 81 E C -0.260 176.484 176.600 0.241 0.000 1.009 81 E CA -0.150 56.343 56.400 0.155 0.000 0.902 81 E CB 0.809 30.585 29.700 0.127 0.000 0.972 81 E HN 0.690 nan 8.360 nan 0.000 0.439 82 G N 3.734 112.637 108.800 0.173 0.000 2.562 82 G HA2 0.341 4.301 3.960 -0.000 0.000 0.275 82 G HA3 0.341 4.301 3.960 -0.000 0.000 0.275 82 G C -1.277 173.761 174.900 0.231 0.000 1.196 82 G CA -0.622 44.552 45.100 0.124 0.000 0.908 82 G HN 0.687 nan 8.290 nan 0.000 0.524 83 W N -0.394 120.929 121.300 0.038 0.000 2.936 83 W HA 0.689 5.349 4.660 -0.000 0.000 0.338 83 W C -0.175 176.349 176.519 0.009 0.000 1.121 83 W CA -1.631 55.726 57.345 0.020 0.000 1.209 83 W CB 1.172 30.642 29.460 0.015 0.000 1.420 83 W HN 0.409 nan 8.180 nan 0.000 0.516 84 R N 2.431 123.000 120.500 0.116 0.000 2.458 84 R HA 0.416 4.756 4.340 -0.000 0.000 0.303 84 R C -0.399 175.920 176.300 0.031 0.000 1.013 84 R CA 0.495 56.609 56.100 0.024 0.000 1.026 84 R CB 0.240 30.572 30.300 0.053 0.000 0.948 84 R HN 0.617 nan 8.270 nan 0.000 0.417 85 A N 1.944 124.714 122.820 -0.084 0.000 2.408 85 A HA 0.445 4.765 4.320 -0.000 0.000 0.295 85 A C 0.811 178.351 177.584 -0.074 0.000 1.040 85 A CA -0.552 51.446 52.037 -0.066 0.000 0.707 85 A CB 1.733 20.630 19.000 -0.172 0.000 1.235 85 A HN 0.775 nan 8.150 nan 0.000 0.418 86 G N 0.696 109.474 108.800 -0.036 0.000 2.443 86 G HA2 0.166 4.126 3.960 -0.000 0.000 0.219 86 G HA3 0.166 4.126 3.960 -0.000 0.000 0.219 86 G C 0.776 175.645 174.900 -0.052 0.000 1.131 86 G CA 0.777 45.854 45.100 -0.037 0.000 0.775 86 G HN 0.741 nan 8.290 nan 0.000 0.547 87 R N -1.526 118.935 120.500 -0.064 0.000 2.643 87 R HA 0.544 4.884 4.340 -0.000 0.000 0.269 87 R C -2.354 173.874 176.300 -0.120 0.000 1.037 87 R CA -0.792 55.259 56.100 -0.081 0.000 0.894 87 R CB 1.691 31.956 30.300 -0.058 0.000 1.238 87 R HN 0.087 nan 8.270 nan 0.000 0.459 88 L N 2.465 123.582 121.223 -0.176 0.000 2.457 88 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 88 L C -1.345 175.286 176.870 -0.399 0.000 0.979 88 L CA -0.054 54.610 54.840 -0.293 0.000 0.857 88 L CB 1.803 43.638 42.059 -0.373 0.000 1.213 88 L HN 0.598 nan 8.230 nan 0.000 0.418 89 E N 4.022 124.010 120.200 -0.353 0.000 2.195 89 E HA 0.471 4.821 4.350 -0.000 0.000 0.271 89 E C -1.346 175.038 176.600 -0.359 0.000 0.923 89 E CA -0.584 55.646 56.400 -0.282 0.000 0.790 89 E CB 1.807 31.447 29.700 -0.100 0.000 1.155 89 E HN 0.336 nan 8.360 nan 0.000 0.402 90 F N 1.294 121.246 119.950 0.003 0.000 2.385 90 F HA 0.221 4.748 4.527 -0.000 0.000 0.336 90 F C 0.698 176.507 175.800 0.014 0.000 1.100 90 F CA -0.678 57.328 58.000 0.010 0.000 1.116 90 F CB 1.021 40.027 39.000 0.009 0.000 1.166 90 F HN 0.174 nan 8.300 nan 0.000 0.511 91 Q N 3.161 123.091 119.800 0.216 0.000 2.360 91 Q HA 0.341 4.681 4.340 -0.000 0.000 0.254 91 Q C -0.575 175.502 176.000 0.129 0.000 0.975 91 Q CA -0.426 55.455 55.803 0.129 0.000 0.912 91 Q CB 1.239 30.028 28.738 0.085 0.000 1.212 91 Q HN 0.705 nan 8.270 nan 0.000 0.452 92 E N 0.000 120.260 120.200 0.099 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.443 56.400 0.072 0.000 0.976 92 E CB 0.000 29.738 29.700 0.063 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440