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 1kc8_1_4 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Q N 1.487 121.275 119.800 -0.019 0.000 2.205 2 Q HA 0.811 5.151 4.340 0.000 0.000 0.249 2 Q C -1.327 174.652 176.000 -0.036 0.000 0.948 2 Q CA -0.369 55.410 55.803 -0.039 0.000 0.895 2 Q CB 2.286 31.017 28.738 -0.011 0.000 1.249 2 Q HN 0.866 nan 8.270 nan 0.000 0.458 3 M N 2.319 121.888 119.600 -0.052 0.000 2.307 3 M HA 0.288 4.768 4.480 0.000 0.000 0.279 3 M C -2.733 173.658 176.300 0.152 0.000 1.080 3 M CA -1.547 53.761 55.300 0.013 0.000 0.964 3 M CB 2.553 35.131 32.600 -0.037 0.000 1.825 3 M HN 0.198 nan 8.290 nan 0.000 0.489 4 P HA 0.043 nan 4.420 nan 0.000 0.265 4 P C -0.472 177.089 177.300 0.434 0.000 1.193 4 P CA 0.147 63.414 63.100 0.279 0.000 0.765 4 P CB 0.899 32.752 31.700 0.255 0.000 0.823 5 R N 4.019 124.727 120.500 0.346 0.000 2.092 5 R HA -0.034 4.306 4.340 0.000 0.000 0.231 5 R C 0.640 177.047 176.300 0.177 0.000 1.119 5 R CA 1.534 57.779 56.100 0.243 0.000 0.970 5 R CB 0.054 30.418 30.300 0.107 0.000 0.864 5 R HN 0.490 nan 8.270 nan 0.000 0.440 6 R N -1.003 119.622 120.500 0.208 0.000 2.744 6 R HA 0.448 4.788 4.340 0.000 0.000 0.279 6 R C -1.384 175.083 176.300 0.279 0.000 0.977 6 R CA -0.660 55.519 56.100 0.131 0.000 0.906 6 R CB 2.028 32.366 30.300 0.063 0.000 1.197 6 R HN 0.115 nan 8.270 nan 0.000 0.463 7 F N -1.571 118.470 119.950 0.152 0.000 2.740 7 F HA 0.350 4.877 4.527 0.000 0.000 0.312 7 F C -1.627 174.275 175.800 0.171 0.000 1.121 7 F CA -1.380 56.708 58.000 0.147 0.000 0.977 7 F CB 0.809 39.896 39.000 0.144 0.000 1.265 7 F HN 0.231 nan 8.300 nan 0.000 0.443 8 N N 1.739 120.637 118.700 0.330 0.000 2.513 8 N HA 0.518 5.258 4.740 0.000 0.000 0.268 8 N C -0.404 175.299 175.510 0.322 0.000 1.180 8 N CA 0.435 53.641 53.050 0.261 0.000 0.948 8 N CB 1.591 40.234 38.487 0.260 0.000 1.083 8 N HN 0.897 nan 8.380 nan 0.000 0.455 9 T N 0.477 115.056 114.554 0.042 0.000 2.770 9 T HA 0.086 4.436 4.350 0.000 0.000 0.323 9 T C -1.603 172.669 174.700 -0.713 0.000 1.683 9 T CA -0.683 61.252 62.100 -0.275 0.000 1.024 9 T CB 0.034 68.941 68.868 0.064 0.000 1.557 9 T HN 0.316 nan 8.240 nan 0.000 0.494 10 Y N 1.961 121.666 120.300 -0.992 0.000 2.632 10 Y HA 0.419 4.969 4.550 -0.000 0.000 0.329 10 Y C 0.389 176.057 175.900 -0.385 0.000 1.174 10 Y CA -0.264 57.477 58.100 -0.598 0.000 1.469 10 Y CB 0.149 38.458 38.460 -0.251 0.000 1.242 10 Y HN 0.698 nan 8.280 nan 0.000 0.540 11 C N 11.033 129.858 119.300 -0.791 0.000 2.251 11 C HA 0.360 4.820 4.460 0.000 0.000 0.323 11 C C -0.907 173.483 174.990 -1.000 0.000 1.241 11 C CA -2.240 56.423 59.018 -0.591 0.000 1.601 11 C CB 0.004 27.653 27.740 -0.152 0.000 2.251 11 C HN 0.835 nan 8.230 nan 0.000 0.488 12 P HA -0.179 nan 4.420 nan 0.000 0.221 12 P C 0.902 177.926 177.300 -0.460 0.000 1.145 12 P CA 1.716 64.459 63.100 -0.596 0.000 0.795 12 P CB 0.041 31.447 31.700 -0.491 0.000 0.775 13 H N -1.033 117.930 119.070 -0.178 0.000 2.287 13 H HA 0.038 4.594 4.556 0.000 0.000 0.309 13 H C 2.367 177.629 175.328 -0.110 0.000 1.059 13 H CA 0.746 56.735 56.048 -0.098 0.000 1.357 13 H CB -1.199 28.526 29.762 -0.062 0.000 1.409 13 H HN 0.167 nan 8.280 nan 0.000 0.515 14 C N 1.015 120.296 119.300 -0.031 0.000 2.419 14 C HA -0.084 4.376 4.460 0.000 0.000 0.281 14 C C 1.283 176.226 174.990 -0.080 0.000 1.336 14 C CA 0.897 59.885 59.018 -0.050 0.000 1.770 14 C CB -1.257 26.446 27.740 -0.061 0.000 1.929 14 C HN 0.711 nan 8.230 nan 0.000 0.509 15 N N 0.984 119.555 118.700 -0.216 0.000 2.815 15 N HA -0.160 4.580 4.740 0.000 0.000 0.248 15 N C -0.527 175.012 175.510 0.049 0.000 1.110 15 N CA 1.501 54.480 53.050 -0.120 0.000 0.699 15 N CB -1.234 37.285 38.487 0.053 0.000 1.040 15 N HN 0.917 nan 8.380 nan 0.000 0.555 16 E N -1.407 118.725 120.200 -0.114 0.000 2.389 16 E HA 0.207 4.557 4.350 0.000 0.000 0.281 16 E C -1.392 175.284 176.600 0.127 0.000 1.072 16 E CA -0.819 55.679 56.400 0.162 0.000 0.845 16 E CB 0.380 30.151 29.700 0.117 0.000 1.239 16 E HN 0.148 nan 8.360 nan 0.000 0.434 17 H N 1.005 120.163 119.070 0.146 0.000 3.004 17 H HA 0.292 4.848 4.556 0.000 0.000 0.316 17 H C -0.482 174.906 175.328 0.099 0.000 1.014 17 H CA 0.904 57.039 56.048 0.146 0.000 1.454 17 H CB 0.751 30.606 29.762 0.155 0.000 1.472 17 H HN 0.366 nan 8.280 nan 0.000 0.571 18 Q N 1.110 120.990 119.800 0.133 0.000 2.575 18 Q HA 0.156 4.496 4.340 0.000 0.000 0.290 18 Q C -0.863 175.196 176.000 0.098 0.000 0.963 18 Q CA -0.936 54.912 55.803 0.074 0.000 0.783 18 Q CB 2.486 31.205 28.738 -0.032 0.000 1.467 18 Q HN 0.678 nan 8.270 nan 0.000 0.402 19 E N 1.299 121.513 120.200 0.024 0.000 2.351 19 E HA 0.039 4.389 4.350 0.000 0.000 0.266 19 E C -1.139 175.396 176.600 -0.108 0.000 1.031 19 E CA 0.286 56.688 56.400 0.004 0.000 0.911 19 E CB 0.427 30.125 29.700 -0.004 0.000 0.986 19 E HN 0.376 nan 8.360 nan 0.000 0.446 20 H N 2.438 121.364 119.070 -0.239 0.000 2.573 20 H HA 0.280 4.836 4.556 0.000 0.000 0.351 20 H C -0.556 174.606 175.328 -0.277 0.000 1.163 20 H CA -0.661 55.239 56.048 -0.246 0.000 1.205 20 H CB 1.415 31.010 29.762 -0.278 0.000 1.605 20 H HN 0.453 nan 8.280 nan 0.000 0.525 21 E N 2.143 122.298 120.200 -0.075 0.000 2.158 21 E HA 0.354 4.704 4.350 0.000 0.000 0.271 21 E C -1.173 175.353 176.600 -0.123 0.000 0.911 21 E CA -0.782 55.560 56.400 -0.097 0.000 0.767 21 E CB 1.366 31.008 29.700 -0.097 0.000 1.120 21 E HN 0.309 nan 8.360 nan 0.000 0.405 22 V N 4.438 124.278 119.914 -0.124 0.000 2.407 22 V HA 0.345 4.465 4.120 0.000 0.000 0.278 22 V C 0.064 175.908 176.094 -0.416 0.000 1.037 22 V CA -0.312 61.873 62.300 -0.193 0.000 0.900 22 V CB 1.288 33.193 31.823 0.135 0.000 0.983 22 V HN 0.689 nan 8.190 nan 0.000 0.459 23 E N 3.824 123.802 120.200 -0.369 0.000 2.340 23 E HA 0.449 4.799 4.350 0.000 0.000 0.273 23 E C -1.137 175.348 176.600 -0.192 0.000 0.891 23 E CA -0.954 55.214 56.400 -0.387 0.000 0.757 23 E CB 2.077 31.619 29.700 -0.264 0.000 1.231 23 E HN 0.590 nan 8.360 nan 0.000 0.439 24 K N 1.806 122.140 120.400 -0.110 0.000 2.322 24 K HA 0.203 4.523 4.320 0.000 0.000 0.283 24 K C -0.490 176.083 176.600 -0.044 0.000 1.042 24 K CA -0.497 55.788 56.287 -0.003 0.000 0.958 24 K CB 1.333 33.877 32.500 0.073 0.000 0.984 24 K HN 0.270 nan 8.250 nan 0.000 0.473 25 V N 5.137 125.028 119.914 -0.038 0.000 2.420 25 V HA -0.046 4.074 4.120 0.000 0.000 0.274 25 V C 0.710 176.790 176.094 -0.024 0.000 1.003 25 V CA 0.346 62.626 62.300 -0.032 0.000 1.092 25 V CB -0.570 31.241 31.823 -0.021 0.000 1.002 25 V HN 0.623 nan 8.190 nan 0.000 0.473 26 R N 3.427 123.911 120.500 -0.027 0.000 2.438 26 R HA 0.288 4.628 4.340 0.000 0.000 0.287 26 R C 0.484 176.776 176.300 -0.013 0.000 1.077 26 R CA -0.307 55.781 56.100 -0.020 0.000 1.034 26 R CB 0.653 30.939 30.300 -0.024 0.000 0.993 26 R HN 0.669 nan 8.270 nan 0.000 0.459 27 S N 0.869 116.563 115.700 -0.009 0.000 2.560 27 S HA 0.116 4.586 4.470 0.000 0.000 0.284 27 S C 0.465 175.063 174.600 -0.004 0.000 1.327 27 S CA -0.378 57.819 58.200 -0.005 0.000 1.055 27 S CB 1.112 64.311 63.200 -0.003 0.000 0.868 27 S HN 0.707 nan 8.310 nan 0.000 0.506 28 G N 1.544 110.344 108.800 -0.000 0.000 2.377 28 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 28 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 28 G C -0.396 174.505 174.900 0.002 0.000 1.150 28 G CA -0.696 44.405 45.100 0.001 0.000 0.847 28 G HN 0.645 nan 8.290 nan 0.000 0.501 29 R N 1.174 121.675 120.500 0.001 0.000 2.390 29 R HA 0.162 4.502 4.340 0.000 0.000 0.291 29 R C 0.309 176.611 176.300 0.003 0.000 1.070 29 R CA -0.248 55.852 56.100 0.001 0.000 1.014 29 R CB 0.499 30.797 30.300 -0.002 0.000 1.007 29 R HN 0.589 nan 8.270 nan 0.000 0.466 30 Q N 1.109 120.911 119.800 0.004 0.000 2.327 30 Q HA 0.031 4.371 4.340 0.000 0.000 0.254 30 Q C 0.978 176.979 176.000 0.001 0.000 0.952 30 Q CA 0.250 56.057 55.803 0.005 0.000 0.884 30 Q CB 1.448 30.189 28.738 0.006 0.000 1.224 30 Q HN 0.785 nan 8.270 nan 0.000 0.422 31 T N -2.116 112.440 114.554 0.003 0.000 3.035 31 T HA 0.122 4.472 4.350 0.000 0.000 0.259 31 T C 1.250 175.947 174.700 -0.007 0.000 1.078 31 T CA 0.390 62.490 62.100 0.000 0.000 1.132 31 T CB 0.002 68.874 68.868 0.006 0.000 0.900 31 T HN 0.940 nan 8.240 nan 0.000 0.480 32 G N 1.414 110.209 108.800 -0.008 0.000 2.198 32 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 32 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 32 G C 0.412 175.295 174.900 -0.028 0.000 1.025 32 G CA 0.584 45.671 45.100 -0.023 0.000 0.769 32 G HN 0.565 nan 8.290 nan 0.000 0.507 33 M N -1.596 117.998 119.600 -0.011 0.000 2.289 33 M HA 0.248 4.728 4.480 0.000 0.000 0.335 33 M C 0.885 177.196 176.300 0.018 0.000 0.961 33 M CA -0.310 54.987 55.300 -0.005 0.000 1.018 33 M CB 0.571 33.173 32.600 0.004 0.000 1.678 33 M HN 0.012 nan 8.290 nan 0.000 0.589 34 K N 0.015 120.432 120.400 0.027 0.000 2.187 34 K HA -0.066 4.254 4.320 0.000 0.000 0.247 34 K C 0.374 177.022 176.600 0.079 0.000 1.019 34 K CA 0.067 56.401 56.287 0.079 0.000 0.893 34 K CB 0.166 32.718 32.500 0.086 0.000 1.025 34 K HN 0.211 nan 8.250 nan 0.000 0.500 35 W N 1.817 123.130 121.300 0.022 0.000 2.338 35 W HA -0.205 4.455 4.660 0.000 0.000 0.304 35 W C 1.426 177.971 176.519 0.044 0.000 1.212 35 W CA 1.154 58.516 57.345 0.028 0.000 1.264 35 W CB -0.251 29.229 29.460 0.032 0.000 1.142 35 W HN 0.577 nan 8.180 nan 0.000 0.512 36 I N 1.394 121.838 120.570 -0.210 0.000 2.454 36 I HA -0.280 3.890 4.170 0.000 0.000 0.254 36 I C 1.889 177.815 176.117 -0.318 0.000 1.156 36 I CA 1.971 63.044 61.300 -0.378 0.000 1.433 36 I CB -0.657 37.357 38.000 0.024 0.000 1.082 36 I HN -0.013 nan 8.210 nan 0.000 0.432 37 D N 0.305 120.572 120.400 -0.222 0.000 2.117 37 D HA -0.135 4.505 4.640 0.000 0.000 0.198 37 D C 2.246 178.371 176.300 -0.292 0.000 0.982 37 D CA 1.076 54.952 54.000 -0.207 0.000 0.828 37 D CB -0.211 40.523 40.800 -0.112 0.000 0.967 37 D HN 0.436 nan 8.370 nan 0.000 0.464 38 R N 0.749 121.070 120.500 -0.299 0.000 2.092 38 R HA -0.073 4.267 4.340 0.000 0.000 0.231 38 R C 2.326 178.398 176.300 -0.380 0.000 1.119 38 R CA 0.615 56.547 56.100 -0.279 0.000 0.970 38 R CB -0.347 29.840 30.300 -0.188 0.000 0.864 38 R HN 0.269 nan 8.270 nan 0.000 0.440 39 Q N 1.339 120.785 119.800 -0.591 0.000 2.167 39 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 39 Q C 2.233 177.892 176.000 -0.569 0.000 0.970 39 Q CA 1.260 56.755 55.803 -0.512 0.000 0.855 39 Q CB 0.067 28.361 28.738 -0.740 0.000 0.911 39 Q HN 0.236 nan 8.270 nan 0.000 0.438 40 R N 0.265 120.186 120.500 -0.964 0.000 2.070 40 R HA -0.159 4.181 4.340 0.000 0.000 0.233 40 R C 1.957 177.782 176.300 -0.792 0.000 1.137 40 R CA 1.831 56.930 56.100 -1.667 0.000 0.945 40 R CB -0.042 29.513 30.300 -1.242 0.000 0.845 40 R HN 0.337 nan 8.270 nan 0.000 0.430 41 E N -0.091 119.822 120.200 -0.480 0.000 2.023 41 E HA -0.244 4.106 4.350 0.000 0.000 0.196 41 E C 2.273 178.739 176.600 -0.223 0.000 1.003 41 E CA 1.256 57.485 56.400 -0.285 0.000 0.809 41 E CB -0.165 29.412 29.700 -0.206 0.000 0.755 41 E HN 0.275 nan 8.360 nan 0.000 0.449 42 R N 0.537 120.912 120.500 -0.208 0.000 2.097 42 R HA -0.155 4.185 4.340 0.000 0.000 0.236 42 R C 1.888 178.138 176.300 -0.083 0.000 1.135 42 R CA 1.811 57.839 56.100 -0.121 0.000 0.934 42 R CB -0.199 30.043 30.300 -0.097 0.000 0.846 42 R HN 0.124 nan 8.270 nan 0.000 0.431 43 N N -0.046 118.602 118.700 -0.086 0.000 2.457 43 N HA -0.023 4.717 4.740 0.000 0.000 0.180 43 N C -0.105 175.419 175.510 0.023 0.000 1.050 43 N CA 0.467 53.530 53.050 0.022 0.000 0.906 43 N CB 0.232 38.826 38.487 0.179 0.000 0.968 43 N HN -0.031 nan 8.380 nan 0.000 0.445 44 S N -0.167 115.492 115.700 -0.069 0.000 2.505 44 S HA 0.592 5.062 4.470 0.000 0.000 0.276 44 S C 0.749 175.335 174.600 -0.024 0.000 1.274 44 S CA -0.387 57.793 58.200 -0.033 0.000 1.053 44 S CB 1.217 64.356 63.200 -0.102 0.000 0.919 44 S HN 0.419 nan 8.310 nan 0.000 0.490 45 G N 2.120 110.921 108.800 0.003 0.000 3.039 45 G HA2 0.546 4.506 3.960 0.000 0.000 0.202 45 G HA3 0.546 4.506 3.960 0.000 0.000 0.202 45 G C -0.801 174.101 174.900 0.004 0.000 1.151 45 G CA -0.853 44.246 45.100 -0.001 0.000 0.836 45 G HN 0.607 nan 8.290 nan 0.000 0.598 46 I N 1.973 122.546 120.570 0.005 0.000 2.588 46 I HA 0.415 4.585 4.170 0.000 0.000 0.283 46 I C 1.256 177.380 176.117 0.011 0.000 1.119 46 I CA 1.264 62.568 61.300 0.006 0.000 1.419 46 I CB 0.361 38.364 38.000 0.005 0.000 1.394 46 I HN 1.148 nan 8.210 nan 0.000 0.562 47 G N 5.082 113.888 108.800 0.010 0.000 2.698 47 G HA2 -0.318 3.642 3.960 0.000 0.000 0.233 47 G HA3 -0.318 3.642 3.960 0.000 0.000 0.233 47 G C -0.168 174.742 174.900 0.018 0.000 1.352 47 G CA -0.325 44.782 45.100 0.012 0.000 0.879 47 G HN 0.874 nan 8.290 nan 0.000 0.567 48 N N 0.483 119.195 118.700 0.019 0.000 2.294 48 N HA 0.173 4.913 4.740 0.000 0.000 0.248 48 N C 0.382 175.916 175.510 0.040 0.000 1.242 48 N CA 0.950 54.016 53.050 0.026 0.000 0.848 48 N CB 0.324 38.823 38.487 0.019 0.000 1.084 48 N HN 0.448 nan 8.380 nan 0.000 0.457 49 D N 2.480 122.916 120.400 0.060 0.000 2.615 49 D HA 0.205 4.845 4.640 0.000 0.000 0.236 49 D C 1.304 177.666 176.300 0.104 0.000 1.233 49 D CA 0.479 54.543 54.000 0.108 0.000 0.829 49 D CB -0.411 40.480 40.800 0.152 0.000 1.024 49 D HN 0.752 nan 8.370 nan 0.000 0.490 50 G N 3.032 111.855 108.800 0.039 0.000 2.651 50 G HA2 -0.484 3.476 3.960 0.000 0.000 0.315 50 G HA3 -0.484 3.476 3.960 0.000 0.000 0.315 50 G C 1.325 176.188 174.900 -0.062 0.000 1.258 50 G CA 1.139 46.231 45.100 -0.013 0.000 1.002 50 G HN 0.437 nan 8.290 nan 0.000 0.551 51 K N -0.165 120.127 120.400 -0.180 0.000 2.074 51 K HA -0.028 4.292 4.320 0.000 0.000 0.209 51 K C 2.359 178.805 176.600 -0.256 0.000 1.048 51 K CA 2.495 58.612 56.287 -0.284 0.000 0.926 51 K CB -0.514 31.698 32.500 -0.480 0.000 0.713 51 K HN 0.471 nan 8.250 nan 0.000 0.444 52 F N 1.753 121.691 119.950 -0.019 0.000 2.641 52 F HA -0.014 4.513 4.527 0.000 0.000 0.298 52 F C 1.612 177.400 175.800 -0.020 0.000 1.146 52 F CA 0.334 58.318 58.000 -0.027 0.000 1.464 52 F CB 0.173 39.148 39.000 -0.042 0.000 1.101 52 F HN 0.032 nan 8.300 nan 0.000 0.585 53 S N -0.880 114.878 115.700 0.097 0.000 2.556 53 S HA 0.086 4.556 4.470 0.000 0.000 0.216 53 S C 0.631 175.249 174.600 0.030 0.000 0.970 53 S CA -0.171 58.064 58.200 0.059 0.000 0.912 53 S CB -0.064 63.161 63.200 0.042 0.000 0.790 53 S HN 0.173 nan 8.310 nan 0.000 0.504 54 K N 1.672 122.083 120.400 0.018 0.000 2.098 54 K HA 0.497 4.817 4.320 0.000 0.000 0.257 54 K C -0.298 176.312 176.600 0.016 0.000 0.999 54 K CA -0.468 55.822 56.287 0.004 0.000 0.924 54 K CB 1.313 33.801 32.500 -0.020 0.000 1.028 54 K HN 0.083 nan 8.250 nan 0.000 0.466 55 V N -1.022 118.897 119.914 0.010 0.000 2.876 55 V HA 0.398 4.518 4.120 0.000 0.000 0.312 55 V C -2.514 173.585 176.094 0.008 0.000 1.085 55 V CA -2.389 59.918 62.300 0.012 0.000 0.945 55 V CB 0.892 32.721 31.823 0.011 0.000 1.017 55 V HN 0.653 nan 8.190 nan 0.000 0.428 56 P HA 0.012 nan 4.420 nan 0.000 0.247 56 P C 1.270 178.573 177.300 0.005 0.000 1.103 56 P CA 1.511 64.616 63.100 0.008 0.000 0.797 56 P CB -0.158 31.547 31.700 0.008 0.000 0.710 57 G N 2.522 111.324 108.800 0.004 0.000 2.863 57 G HA2 0.089 4.049 3.960 0.000 0.000 0.217 57 G HA3 0.089 4.049 3.960 0.000 0.000 0.217 57 G C 0.689 175.590 174.900 0.002 0.000 1.315 57 G CA 0.941 46.042 45.100 0.002 0.000 0.796 57 G HN 0.928 nan 8.290 nan 0.000 0.669 58 G N -2.304 106.497 108.800 0.002 0.000 2.356 58 G HA2 0.435 4.395 3.960 0.000 0.000 0.281 58 G HA3 0.435 4.395 3.960 0.000 0.000 0.281 58 G C -2.316 172.584 174.900 0.000 0.000 1.246 58 G CA 0.100 45.201 45.100 0.001 0.000 0.889 58 G HN 0.364 nan 8.290 nan 0.000 0.486 59 D N 0.176 120.576 120.400 -0.000 0.000 2.819 59 D HA 0.533 5.173 4.640 0.000 0.000 0.232 59 D C -0.771 175.529 176.300 -0.001 0.000 1.160 59 D CA -0.507 53.492 54.000 -0.002 0.000 0.858 59 D CB 2.664 43.462 40.800 -0.003 0.000 1.610 59 D HN 0.329 nan 8.370 nan 0.000 0.481 60 K N 2.241 122.640 120.400 -0.002 0.000 2.205 60 K HA 0.290 4.610 4.320 0.000 0.000 0.279 60 K C -1.361 175.238 176.600 -0.002 0.000 1.027 60 K CA -1.551 54.735 56.287 -0.001 0.000 0.932 60 K CB 0.884 33.383 32.500 -0.001 0.000 1.032 60 K HN 0.042 nan 8.250 nan 0.000 0.466 61 P HA -0.156 nan 4.420 nan 0.000 0.218 61 P C -0.472 176.826 177.300 -0.003 0.000 1.152 61 P CA 1.304 64.403 63.100 -0.001 0.000 0.857 61 P CB 0.212 31.914 31.700 0.002 0.000 0.787 62 T N 0.432 114.984 114.554 -0.004 0.000 2.912 62 T HA 0.353 4.703 4.350 0.000 0.000 0.299 62 T C -0.331 174.358 174.700 -0.019 0.000 1.052 62 T CA -0.848 61.246 62.100 -0.010 0.000 0.996 62 T CB 2.332 71.198 68.868 -0.003 0.000 1.070 62 T HN -0.164 nan 8.240 nan 0.000 0.465 63 K N 1.965 122.344 120.400 -0.035 0.000 2.095 63 K HA 0.516 4.836 4.320 0.000 0.000 0.252 63 K C 0.019 176.570 176.600 -0.082 0.000 0.977 63 K CA -0.751 55.508 56.287 -0.048 0.000 0.900 63 K CB 1.620 34.089 32.500 -0.051 0.000 1.060 63 K HN 0.456 nan 8.250 nan 0.000 0.449 64 K N 0.601 120.949 120.400 -0.087 0.000 2.126 64 K HA 0.166 4.486 4.320 0.000 0.000 0.257 64 K C -0.065 176.396 176.600 -0.231 0.000 1.007 64 K CA -0.242 55.962 56.287 -0.138 0.000 0.928 64 K CB 0.614 33.072 32.500 -0.071 0.000 1.013 64 K HN 0.360 nan 8.250 nan 0.000 0.473 65 T N 1.855 116.148 114.554 -0.435 0.000 2.829 65 T HA -0.047 4.303 4.350 0.000 0.000 0.293 65 T C -0.420 174.114 174.700 -0.276 0.000 0.970 65 T CA 0.452 62.221 62.100 -0.551 0.000 1.168 65 T CB -0.027 68.072 68.868 -1.281 0.000 0.911 65 T HN 0.399 nan 8.240 nan 0.000 0.535 66 D N 5.010 125.302 120.400 -0.179 0.000 2.458 66 D HA 0.396 5.036 4.640 0.000 0.000 0.258 66 D C -0.477 175.785 176.300 -0.065 0.000 1.134 66 D CA -0.365 53.584 54.000 -0.084 0.000 0.915 66 D CB -0.120 40.645 40.800 -0.058 0.000 1.028 66 D HN 0.362 nan 8.370 nan 0.000 0.508 67 L N 1.400 122.591 121.223 -0.053 0.000 2.286 67 L HA 0.619 4.959 4.340 0.000 0.000 0.265 67 L C 0.298 177.094 176.870 -0.124 0.000 1.012 67 L CA -1.119 53.654 54.840 -0.112 0.000 0.818 67 L CB 1.965 43.889 42.059 -0.226 0.000 1.337 67 L HN -0.073 nan 8.230 nan 0.000 0.438 68 K N 0.721 120.970 120.400 -0.251 0.000 2.426 68 K HA 0.476 4.796 4.320 0.000 0.000 0.254 68 K C -1.872 174.520 176.600 -0.347 0.000 0.936 68 K CA -0.641 55.544 56.287 -0.171 0.000 0.801 68 K CB 2.048 34.490 32.500 -0.096 0.000 1.139 68 K HN 0.291 nan 8.250 nan 0.000 0.424 69 Y N 2.050 122.268 120.300 -0.136 0.000 2.417 69 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 69 Y C 0.189 176.166 175.900 0.128 0.000 0.961 69 Y CA -0.739 57.322 58.100 -0.064 0.000 1.215 69 Y CB 1.000 39.269 38.460 -0.319 0.000 1.120 69 Y HN 0.185 nan 8.280 nan 0.000 0.499 70 R N 2.146 122.733 120.500 0.146 0.000 2.229 70 R HA 0.344 4.684 4.340 0.000 0.000 0.328 70 R C -0.618 175.639 176.300 -0.072 0.000 1.009 70 R CA -0.595 55.547 56.100 0.069 0.000 0.864 70 R CB 1.214 31.500 30.300 -0.024 0.000 1.085 70 R HN 0.719 nan 8.270 nan 0.000 0.453 71 C N 2.759 121.949 119.300 -0.182 0.000 2.637 71 C HA 0.167 4.627 4.460 0.000 0.000 0.418 71 C C 2.067 176.881 174.990 -0.293 0.000 1.319 71 C CA -0.091 58.593 59.018 -0.556 0.000 1.949 71 C CB -0.091 27.380 27.740 -0.447 0.000 2.639 71 C HN 1.019 nan 8.230 nan 0.000 0.594 72 G N 2.500 111.122 108.800 -0.296 0.000 2.559 72 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 72 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 72 G C 1.371 176.203 174.900 -0.113 0.000 1.126 72 G CA 0.999 46.004 45.100 -0.159 0.000 0.778 72 G HN 0.916 nan 8.290 nan 0.000 0.543 73 E N -0.968 119.160 120.200 -0.120 0.000 2.367 73 E HA -0.027 4.323 4.350 0.000 0.000 0.204 73 E C 2.154 178.713 176.600 -0.068 0.000 0.840 73 E CA 0.528 56.881 56.400 -0.078 0.000 1.051 73 E CB 0.021 29.683 29.700 -0.062 0.000 1.051 73 E HN 0.312 nan 8.360 nan 0.000 0.509 74 C N -0.393 118.860 119.300 -0.078 0.000 2.673 74 C HA 0.492 4.952 4.460 0.000 0.000 0.264 74 C C 1.855 176.804 174.990 -0.068 0.000 1.304 74 C CA 0.801 59.782 59.018 -0.062 0.000 1.727 74 C CB -0.652 27.059 27.740 -0.047 0.000 1.932 74 C HN 0.617 nan 8.230 nan 0.000 0.563 75 G N 1.160 109.914 108.800 -0.077 0.000 2.196 75 G HA2 -0.273 3.688 3.960 0.000 0.000 0.268 75 G HA3 -0.273 3.688 3.960 0.000 0.000 0.268 75 G C -0.005 174.861 174.900 -0.057 0.000 0.975 75 G CA 0.710 45.769 45.100 -0.069 0.000 0.648 75 G HN 0.734 nan 8.290 nan 0.000 0.538 76 K N 0.877 121.244 120.400 -0.056 0.000 2.258 76 K HA 0.653 4.973 4.320 0.000 0.000 0.284 76 K C 0.599 177.270 176.600 0.119 0.000 1.051 76 K CA 0.169 56.416 56.287 -0.066 0.000 0.923 76 K CB 1.524 33.842 32.500 -0.302 0.000 1.046 76 K HN 0.417 nan 8.250 nan 0.000 0.474 77 A N 3.128 126.027 122.820 0.131 0.000 2.264 77 A HA 0.417 4.737 4.320 0.000 0.000 0.304 77 A C -0.584 177.249 177.584 0.415 0.000 1.100 77 A CA -0.486 51.697 52.037 0.243 0.000 0.839 77 A CB 0.458 19.525 19.000 0.112 0.000 1.121 77 A HN 0.941 nan 8.150 nan 0.000 0.496 78 H N -0.494 118.747 119.070 0.284 0.000 3.012 78 H HA 0.625 5.181 4.556 0.000 0.000 0.367 78 H C -1.997 173.487 175.328 0.260 0.000 1.211 78 H CA -0.945 55.242 56.048 0.233 0.000 1.139 78 H CB 0.465 30.284 29.762 0.094 0.000 1.838 78 H HN 0.499 nan 8.280 nan 0.000 0.550 79 L N 1.941 123.226 121.223 0.104 0.000 2.375 79 L HA 0.651 4.991 4.340 0.000 0.000 0.268 79 L C 0.519 177.442 176.870 0.088 0.000 1.058 79 L CA -0.852 54.048 54.840 0.100 0.000 0.803 79 L CB 1.322 43.446 42.059 0.109 0.000 1.212 79 L HN 0.528 nan 8.230 nan 0.000 0.451 80 R N 0.039 120.616 120.500 0.128 0.000 2.855 80 R HA 0.351 4.691 4.340 0.000 0.000 0.266 80 R C -1.073 175.317 176.300 0.150 0.000 1.034 80 R CA -1.041 55.112 56.100 0.087 0.000 0.944 80 R CB 1.969 32.224 30.300 -0.075 0.000 1.219 80 R HN 0.541 nan 8.270 nan 0.000 0.474 81 E N 0.315 120.599 120.200 0.140 0.000 2.414 81 E HA 0.079 4.429 4.350 0.000 0.000 0.263 81 E C -0.055 176.683 176.600 0.230 0.000 1.000 81 E CA 0.151 56.643 56.400 0.153 0.000 0.914 81 E CB 0.887 30.670 29.700 0.139 0.000 0.948 81 E HN 0.622 nan 8.360 nan 0.000 0.444 82 G N 2.628 111.514 108.800 0.143 0.000 2.502 82 G HA2 0.437 4.397 3.960 0.000 0.000 0.305 82 G HA3 0.437 4.397 3.960 0.000 0.000 0.305 82 G C -1.419 173.576 174.900 0.157 0.000 1.190 82 G CA -0.662 44.459 45.100 0.036 0.000 0.933 82 G HN 0.625 nan 8.290 nan 0.000 0.503 83 W N -0.426 120.896 121.300 0.037 0.000 3.138 83 W HA 0.649 5.309 4.660 0.000 0.000 0.331 83 W C -0.221 176.305 176.519 0.011 0.000 1.166 83 W CA -1.680 55.677 57.345 0.020 0.000 1.212 83 W CB 1.024 30.493 29.460 0.014 0.000 1.399 83 W HN 0.467 nan 8.180 nan 0.000 0.514 84 R N 2.580 123.146 120.500 0.111 0.000 2.488 84 R HA 0.343 4.683 4.340 0.000 0.000 0.317 84 R C -0.306 176.030 176.300 0.059 0.000 0.941 84 R CA 0.819 56.941 56.100 0.036 0.000 1.076 84 R CB 0.060 30.402 30.300 0.070 0.000 0.917 84 R HN 0.614 nan 8.270 nan 0.000 0.407 85 A N 2.392 125.173 122.820 -0.066 0.000 2.499 85 A HA 0.399 4.719 4.320 0.000 0.000 0.280 85 A C 0.999 178.554 177.584 -0.050 0.000 1.135 85 A CA -0.425 51.591 52.037 -0.035 0.000 0.744 85 A CB 1.515 20.443 19.000 -0.121 0.000 1.213 85 A HN 0.790 nan 8.150 nan 0.000 0.434 86 G N 1.216 110.008 108.800 -0.013 0.000 2.505 86 G HA2 -0.090 3.870 3.960 0.000 0.000 0.220 86 G HA3 -0.090 3.870 3.960 0.000 0.000 0.220 86 G C 0.846 175.727 174.900 -0.032 0.000 1.145 86 G CA 1.418 46.508 45.100 -0.017 0.000 0.761 86 G HN 0.817 nan 8.290 nan 0.000 0.571 87 R N -1.656 118.822 120.500 -0.036 0.000 2.668 87 R HA 0.590 4.930 4.340 0.000 0.000 0.272 87 R C -2.294 173.958 176.300 -0.080 0.000 1.019 87 R CA -0.875 55.194 56.100 -0.052 0.000 0.894 87 R CB 1.473 31.753 30.300 -0.034 0.000 1.228 87 R HN 0.093 nan 8.270 nan 0.000 0.460 88 L N 2.601 123.748 121.223 -0.127 0.000 2.446 88 L HA 0.457 4.797 4.340 0.000 0.000 0.268 88 L C -1.405 175.279 176.870 -0.311 0.000 0.975 88 L CA -0.026 54.676 54.840 -0.230 0.000 0.848 88 L CB 1.874 43.746 42.059 -0.311 0.000 1.225 88 L HN 0.649 nan 8.230 nan 0.000 0.410 89 E N 4.339 124.364 120.200 -0.291 0.000 2.187 89 E HA 0.437 4.787 4.350 0.000 0.000 0.268 89 E C -1.287 175.133 176.600 -0.300 0.000 0.896 89 E CA -0.559 55.710 56.400 -0.217 0.000 0.766 89 E CB 1.651 31.312 29.700 -0.064 0.000 1.142 89 E HN 0.329 nan 8.360 nan 0.000 0.408 90 F N 1.389 121.359 119.950 0.034 0.000 2.375 90 F HA 0.183 4.710 4.527 0.000 0.000 0.333 90 F C 0.850 176.677 175.800 0.045 0.000 1.104 90 F CA -0.486 57.542 58.000 0.047 0.000 1.149 90 F CB 0.817 39.840 39.000 0.039 0.000 1.190 90 F HN 0.206 nan 8.300 nan 0.000 0.533 91 Q N 3.139 123.072 119.800 0.223 0.000 2.430 91 Q HA 0.327 4.667 4.340 0.000 0.000 0.245 91 Q C -0.625 175.462 176.000 0.144 0.000 1.021 91 Q CA -0.414 55.475 55.803 0.143 0.000 0.867 91 Q CB 1.096 29.897 28.738 0.105 0.000 1.210 91 Q HN 0.699 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.270 120.200 0.116 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.451 56.400 0.085 0.000 0.976 92 E CB 0.000 29.745 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440