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 1qvf_1_2 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 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 Q N 1.448 121.236 119.800 -0.019 0.000 2.226 2 Q HA 0.819 5.159 4.340 0.000 0.000 0.256 2 Q C -1.390 174.587 176.000 -0.037 0.000 0.962 2 Q CA -0.476 55.303 55.803 -0.041 0.000 0.887 2 Q CB 2.526 31.256 28.738 -0.012 0.000 1.282 2 Q HN 0.866 nan 8.270 nan 0.000 0.449 3 M N 2.359 121.926 119.600 -0.056 0.000 2.322 3 M HA 0.346 4.826 4.480 0.000 0.000 0.285 3 M C -2.732 173.659 176.300 0.151 0.000 1.119 3 M CA -1.659 53.648 55.300 0.011 0.000 0.953 3 M CB 2.781 35.359 32.600 -0.036 0.000 1.701 3 M HN 0.200 nan 8.290 nan 0.000 0.479 4 P HA 0.080 nan 4.420 nan 0.000 0.268 4 P C -0.565 176.993 177.300 0.429 0.000 1.204 4 P CA 0.087 63.350 63.100 0.270 0.000 0.768 4 P CB 1.007 32.849 31.700 0.236 0.000 0.842 5 R N 3.821 124.525 120.500 0.340 0.000 2.115 5 R HA -0.035 4.305 4.340 0.000 0.000 0.230 5 R C 0.630 177.045 176.300 0.190 0.000 1.111 5 R CA 1.520 57.762 56.100 0.237 0.000 0.976 5 R CB 0.081 30.438 30.300 0.095 0.000 0.870 5 R HN 0.488 nan 8.270 nan 0.000 0.445 6 R N -0.975 119.660 120.500 0.225 0.000 2.744 6 R HA 0.434 4.774 4.340 0.000 0.000 0.279 6 R C -1.374 175.109 176.300 0.305 0.000 0.977 6 R CA -0.688 55.504 56.100 0.153 0.000 0.906 6 R CB 2.018 32.363 30.300 0.076 0.000 1.197 6 R HN 0.107 nan 8.270 nan 0.000 0.463 7 F N -1.642 118.401 119.950 0.156 0.000 2.744 7 F HA 0.402 4.929 4.527 0.000 0.000 0.311 7 F C -1.553 174.355 175.800 0.179 0.000 1.144 7 F CA -1.375 56.715 58.000 0.151 0.000 0.938 7 F CB 0.986 40.074 39.000 0.147 0.000 1.292 7 F HN 0.211 nan 8.300 nan 0.000 0.444 8 N N 1.403 120.315 118.700 0.353 0.000 2.530 8 N HA 0.554 5.294 4.740 0.000 0.000 0.273 8 N C -0.522 175.196 175.510 0.347 0.000 1.173 8 N CA 0.278 53.497 53.050 0.281 0.000 0.967 8 N CB 1.695 40.348 38.487 0.276 0.000 1.109 8 N HN 0.896 nan 8.380 nan 0.000 0.453 9 T N 0.293 114.924 114.554 0.127 0.000 2.717 9 T HA 0.098 4.448 4.350 0.000 0.000 0.315 9 T C -1.626 172.731 174.700 -0.571 0.000 1.746 9 T CA -0.672 61.334 62.100 -0.157 0.000 1.001 9 T CB -0.017 68.885 68.868 0.056 0.000 1.673 9 T HN 0.317 nan 8.240 nan 0.000 0.498 10 Y N 1.820 121.559 120.300 -0.937 0.000 2.620 10 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 10 Y C 0.457 176.111 175.900 -0.410 0.000 1.186 10 Y CA -0.163 57.545 58.100 -0.653 0.000 1.467 10 Y CB 0.274 38.488 38.460 -0.410 0.000 1.262 10 Y HN 0.732 nan 8.280 nan 0.000 0.550 11 C N 10.543 129.394 119.300 -0.748 0.000 2.281 11 C HA 0.434 4.894 4.460 0.000 0.000 0.323 11 C C -1.200 173.220 174.990 -0.949 0.000 1.270 11 C CA -2.306 56.400 59.018 -0.520 0.000 1.559 11 C CB 0.298 27.957 27.740 -0.135 0.000 2.239 11 C HN 0.829 nan 8.230 nan 0.000 0.488 12 P HA -0.119 nan 4.420 nan 0.000 0.225 12 P C 0.849 177.864 177.300 -0.474 0.000 1.148 12 P CA 1.538 64.272 63.100 -0.610 0.000 0.779 12 P CB 0.024 31.422 31.700 -0.504 0.000 0.780 13 H N -1.139 117.817 119.070 -0.190 0.000 2.320 13 H HA 0.075 4.631 4.556 0.000 0.000 0.309 13 H C 2.317 177.575 175.328 -0.116 0.000 1.057 13 H CA 0.598 56.584 56.048 -0.104 0.000 1.374 13 H CB -1.107 28.617 29.762 -0.064 0.000 1.421 13 H HN 0.143 nan 8.280 nan 0.000 0.532 14 C N 0.861 120.139 119.300 -0.037 0.000 2.422 14 C HA -0.096 4.364 4.460 0.000 0.000 0.279 14 C C 1.359 176.288 174.990 -0.102 0.000 1.305 14 C CA 0.954 59.932 59.018 -0.067 0.000 1.757 14 C CB -0.983 26.703 27.740 -0.089 0.000 1.962 14 C HN 0.715 nan 8.230 nan 0.000 0.499 15 N N 1.095 119.646 118.700 -0.249 0.000 2.815 15 N HA -0.157 4.583 4.740 0.000 0.000 0.248 15 N C -0.485 174.999 175.510 -0.042 0.000 1.110 15 N CA 1.484 54.423 53.050 -0.186 0.000 0.699 15 N CB -1.191 37.305 38.487 0.015 0.000 1.040 15 N HN 0.907 nan 8.380 nan 0.000 0.555 16 E N -1.431 118.656 120.200 -0.187 0.000 2.388 16 E HA 0.211 4.561 4.350 0.000 0.000 0.282 16 E C -1.303 175.351 176.600 0.091 0.000 1.026 16 E CA -0.810 55.654 56.400 0.107 0.000 0.820 16 E CB 0.406 30.162 29.700 0.092 0.000 1.226 16 E HN 0.154 nan 8.360 nan 0.000 0.432 17 H N 1.015 120.160 119.070 0.126 0.000 3.001 17 H HA 0.241 4.797 4.556 0.000 0.000 0.334 17 H C -0.396 174.986 175.328 0.089 0.000 1.034 17 H CA 1.039 57.167 56.048 0.133 0.000 1.420 17 H CB 0.721 30.572 29.762 0.149 0.000 1.405 17 H HN 0.392 nan 8.280 nan 0.000 0.593 18 Q N 0.839 120.741 119.800 0.170 0.000 2.575 18 Q HA 0.154 4.494 4.340 0.000 0.000 0.290 18 Q C -0.925 175.145 176.000 0.116 0.000 0.963 18 Q CA -0.929 54.929 55.803 0.092 0.000 0.783 18 Q CB 2.407 31.127 28.738 -0.030 0.000 1.467 18 Q HN 0.692 nan 8.270 nan 0.000 0.402 19 E N 1.145 121.364 120.200 0.031 0.000 2.366 19 E HA 0.068 4.418 4.350 0.000 0.000 0.266 19 E C -1.123 175.426 176.600 -0.085 0.000 1.015 19 E CA 0.267 56.679 56.400 0.019 0.000 0.906 19 E CB 0.455 30.159 29.700 0.006 0.000 0.979 19 E HN 0.376 nan 8.360 nan 0.000 0.443 20 H N 2.225 121.162 119.070 -0.222 0.000 2.651 20 H HA 0.322 4.878 4.556 0.000 0.000 0.353 20 H C -0.589 174.592 175.328 -0.245 0.000 1.178 20 H CA -0.677 55.236 56.048 -0.225 0.000 1.224 20 H CB 1.435 31.040 29.762 -0.262 0.000 1.702 20 H HN 0.457 nan 8.280 nan 0.000 0.550 21 E N 1.528 121.702 120.200 -0.043 0.000 2.210 21 E HA 0.393 4.743 4.350 0.000 0.000 0.266 21 E C -1.298 175.245 176.600 -0.096 0.000 0.883 21 E CA -0.789 55.567 56.400 -0.073 0.000 0.761 21 E CB 1.600 31.253 29.700 -0.079 0.000 1.156 21 E HN 0.293 nan 8.360 nan 0.000 0.412 22 V N 4.064 123.915 119.914 -0.104 0.000 2.427 22 V HA 0.393 4.513 4.120 0.000 0.000 0.286 22 V C -0.014 175.863 176.094 -0.362 0.000 1.034 22 V CA -0.384 61.810 62.300 -0.176 0.000 0.893 22 V CB 1.401 33.290 31.823 0.111 0.000 0.982 22 V HN 0.694 nan 8.190 nan 0.000 0.452 23 E N 3.584 123.593 120.200 -0.318 0.000 2.356 23 E HA 0.436 4.786 4.350 0.000 0.000 0.275 23 E C -1.186 175.322 176.600 -0.153 0.000 0.904 23 E CA -0.926 55.279 56.400 -0.326 0.000 0.757 23 E CB 2.130 31.692 29.700 -0.231 0.000 1.232 23 E HN 0.589 nan 8.360 nan 0.000 0.442 24 K N 1.746 122.104 120.400 -0.069 0.000 2.298 24 K HA 0.216 4.536 4.320 0.000 0.000 0.280 24 K C -0.474 176.108 176.600 -0.030 0.000 1.032 24 K CA -0.491 55.804 56.287 0.013 0.000 0.958 24 K CB 1.339 33.887 32.500 0.079 0.000 0.978 24 K HN 0.269 nan 8.250 nan 0.000 0.472 25 V N 4.903 124.800 119.914 -0.029 0.000 2.425 25 V HA 0.002 4.122 4.120 0.000 0.000 0.276 25 V C 0.701 176.784 176.094 -0.018 0.000 1.017 25 V CA 0.154 62.439 62.300 -0.025 0.000 1.062 25 V CB -0.287 31.526 31.823 -0.017 0.000 0.997 25 V HN 0.622 nan 8.190 nan 0.000 0.476 26 R N 3.296 123.785 120.500 -0.020 0.000 2.390 26 R HA 0.304 4.644 4.340 0.000 0.000 0.291 26 R C 0.357 176.652 176.300 -0.009 0.000 1.070 26 R CA -0.294 55.797 56.100 -0.014 0.000 1.014 26 R CB 0.746 31.036 30.300 -0.017 0.000 1.007 26 R HN 0.699 nan 8.270 nan 0.000 0.466 27 S N 1.185 116.881 115.700 -0.006 0.000 2.533 27 S HA 0.106 4.576 4.470 0.000 0.000 0.282 27 S C 0.624 175.224 174.600 -0.000 0.000 1.304 27 S CA -0.494 57.705 58.200 -0.001 0.000 1.063 27 S CB 1.195 64.396 63.200 0.000 0.000 0.881 27 S HN 0.721 nan 8.310 nan 0.000 0.493 28 G N 1.813 110.615 108.800 0.003 0.000 2.599 28 G HA2 0.402 4.362 3.960 0.000 0.000 0.264 28 G HA3 0.402 4.362 3.960 0.000 0.000 0.264 28 G C -0.211 174.692 174.900 0.005 0.000 1.200 28 G CA -0.611 44.491 45.100 0.003 0.000 0.896 28 G HN 0.625 nan 8.290 nan 0.000 0.536 29 R N -0.556 119.946 120.500 0.004 0.000 2.598 29 R HA 0.290 4.630 4.340 0.000 0.000 0.279 29 R C -0.015 176.289 176.300 0.007 0.000 0.984 29 R CA -0.473 55.629 56.100 0.004 0.000 0.999 29 R CB 0.964 31.265 30.300 0.001 0.000 1.114 29 R HN 0.605 nan 8.270 nan 0.000 0.493 30 Q N 0.236 120.040 119.800 0.008 0.000 2.259 30 Q HA 0.108 4.448 4.340 0.000 0.000 0.246 30 Q C 0.864 176.868 176.000 0.007 0.000 0.920 30 Q CA -0.142 55.667 55.803 0.011 0.000 0.895 30 Q CB 1.829 30.574 28.738 0.012 0.000 1.220 30 Q HN 0.790 nan 8.270 nan 0.000 0.439 31 T N -2.124 112.436 114.554 0.009 0.000 2.978 31 T HA 0.093 4.443 4.350 0.000 0.000 0.262 31 T C 1.247 175.947 174.700 0.000 0.000 1.063 31 T CA 0.587 62.691 62.100 0.006 0.000 1.140 31 T CB -0.100 68.775 68.868 0.011 0.000 0.886 31 T HN 0.970 nan 8.240 nan 0.000 0.470 32 G N 1.394 110.194 108.800 -0.000 0.000 2.176 32 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 32 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 32 G C 0.417 175.307 174.900 -0.017 0.000 1.024 32 G CA 0.514 45.605 45.100 -0.013 0.000 0.755 32 G HN 0.575 nan 8.290 nan 0.000 0.507 33 M N -1.576 118.023 119.600 -0.001 0.000 2.340 33 M HA 0.271 4.751 4.480 0.000 0.000 0.345 33 M C 0.849 177.166 176.300 0.029 0.000 1.008 33 M CA -0.291 55.012 55.300 0.005 0.000 0.987 33 M CB 0.685 33.291 32.600 0.010 0.000 1.598 33 M HN 0.019 nan 8.290 nan 0.000 0.569 34 K N 0.075 120.500 120.400 0.042 0.000 2.149 34 K HA 0.006 4.326 4.320 0.000 0.000 0.245 34 K C 0.384 177.059 176.600 0.126 0.000 1.024 34 K CA -0.029 56.317 56.287 0.098 0.000 0.899 34 K CB 0.352 32.917 32.500 0.110 0.000 1.038 34 K HN 0.183 nan 8.250 nan 0.000 0.496 35 W N 1.823 123.132 121.300 0.016 0.000 2.318 35 W HA -0.253 4.407 4.660 0.000 0.000 0.313 35 W C 1.489 178.025 176.519 0.029 0.000 1.221 35 W CA 1.421 58.778 57.345 0.020 0.000 1.266 35 W CB -0.306 29.169 29.460 0.026 0.000 1.150 35 W HN 0.592 nan 8.180 nan 0.000 0.496 36 I N 1.577 122.177 120.570 0.050 0.000 2.208 36 I HA -0.333 3.837 4.170 0.000 0.000 0.245 36 I C 2.005 177.952 176.117 -0.284 0.000 1.097 36 I CA 2.242 63.408 61.300 -0.224 0.000 1.363 36 I CB -0.805 37.270 38.000 0.125 0.000 1.051 36 I HN 0.029 nan 8.210 nan 0.000 0.413 37 D N 0.111 120.418 120.400 -0.154 0.000 2.178 37 D HA -0.178 4.462 4.640 0.000 0.000 0.201 37 D C 2.235 178.385 176.300 -0.249 0.000 0.980 37 D CA 1.049 54.948 54.000 -0.168 0.000 0.842 37 D CB -0.164 40.585 40.800 -0.085 0.000 0.948 37 D HN 0.495 nan 8.370 nan 0.000 0.472 38 R N 0.613 120.945 120.500 -0.281 0.000 2.075 38 R HA -0.045 4.295 4.340 0.000 0.000 0.226 38 R C 2.366 178.440 176.300 -0.377 0.000 1.114 38 R CA 0.514 56.450 56.100 -0.273 0.000 0.972 38 R CB -0.377 29.799 30.300 -0.206 0.000 0.869 38 R HN 0.199 nan 8.270 nan 0.000 0.437 39 Q N 1.342 120.794 119.800 -0.580 0.000 2.135 39 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 39 Q C 2.216 177.871 176.000 -0.575 0.000 0.981 39 Q CA 1.469 56.946 55.803 -0.543 0.000 0.856 39 Q CB 0.045 28.336 28.738 -0.745 0.000 0.902 39 Q HN 0.211 nan 8.270 nan 0.000 0.425 40 R N 0.258 120.284 120.500 -0.790 0.000 2.070 40 R HA -0.178 4.162 4.340 0.000 0.000 0.232 40 R C 2.017 177.920 176.300 -0.662 0.000 1.138 40 R CA 2.002 57.367 56.100 -1.225 0.000 0.936 40 R CB -0.088 29.666 30.300 -0.909 0.000 0.839 40 R HN 0.329 nan 8.270 nan 0.000 0.429 41 E N -0.199 119.754 120.200 -0.412 0.000 2.038 41 E HA -0.242 4.108 4.350 0.000 0.000 0.195 41 E C 2.264 178.733 176.600 -0.218 0.000 1.000 41 E CA 1.221 57.465 56.400 -0.260 0.000 0.803 41 E CB -0.136 29.452 29.700 -0.186 0.000 0.750 41 E HN 0.267 nan 8.360 nan 0.000 0.448 42 R N 0.603 120.972 120.500 -0.217 0.000 2.103 42 R HA -0.155 4.185 4.340 0.000 0.000 0.234 42 R C 1.899 178.128 176.300 -0.118 0.000 1.132 42 R CA 1.731 57.743 56.100 -0.147 0.000 0.925 42 R CB -0.192 30.025 30.300 -0.139 0.000 0.842 42 R HN 0.112 nan 8.270 nan 0.000 0.430 43 N N 0.199 118.817 118.700 -0.137 0.000 2.512 43 N HA -0.028 4.712 4.740 0.000 0.000 0.183 43 N C -0.196 175.296 175.510 -0.031 0.000 1.073 43 N CA 0.494 53.518 53.050 -0.043 0.000 0.911 43 N CB 0.169 38.697 38.487 0.068 0.000 0.964 43 N HN 0.014 nan 8.380 nan 0.000 0.447 44 S N -0.182 115.449 115.700 -0.116 0.000 2.499 44 S HA 0.599 5.069 4.470 0.000 0.000 0.275 44 S C 0.741 175.316 174.600 -0.041 0.000 1.257 44 S CA -0.510 57.651 58.200 -0.066 0.000 1.050 44 S CB 1.455 64.576 63.200 -0.130 0.000 0.937 44 S HN 0.390 nan 8.310 nan 0.000 0.490 45 G N 1.814 110.609 108.800 -0.009 0.000 2.976 45 G HA2 0.549 4.509 3.960 0.000 0.000 0.276 45 G HA3 0.549 4.509 3.960 0.000 0.000 0.276 45 G C -0.723 174.177 174.900 -0.001 0.000 1.207 45 G CA -0.938 44.156 45.100 -0.010 0.000 0.803 45 G HN 0.624 nan 8.290 nan 0.000 0.572 46 I N 2.020 122.590 120.570 0.000 0.000 2.683 46 I HA 0.346 4.516 4.170 0.000 0.000 0.286 46 I C 1.256 177.378 176.117 0.008 0.000 1.175 46 I CA 1.599 62.901 61.300 0.002 0.000 1.429 46 I CB -0.153 37.848 38.000 0.002 0.000 1.371 46 I HN 1.162 nan 8.210 nan 0.000 0.569 47 G N 5.181 113.986 108.800 0.008 0.000 2.725 47 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 47 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 47 G C -0.265 174.646 174.900 0.018 0.000 1.357 47 G CA -0.412 44.695 45.100 0.012 0.000 0.866 47 G HN 0.901 nan 8.290 nan 0.000 0.548 48 N N 0.732 119.444 118.700 0.020 0.000 2.359 48 N HA 0.188 4.928 4.740 0.000 0.000 0.261 48 N C 0.665 176.200 175.510 0.042 0.000 1.267 48 N CA 0.783 53.849 53.050 0.026 0.000 0.864 48 N CB 0.374 38.872 38.487 0.019 0.000 1.063 48 N HN 0.432 nan 8.380 nan 0.000 0.474 49 D N 3.412 123.850 120.400 0.065 0.000 2.413 49 D HA 0.153 4.793 4.640 0.000 0.000 0.237 49 D C 1.387 177.770 176.300 0.139 0.000 1.171 49 D CA 0.668 54.739 54.000 0.117 0.000 0.839 49 D CB -0.593 40.299 40.800 0.154 0.000 0.950 49 D HN 0.782 nan 8.370 nan 0.000 0.499 50 G N 2.862 111.695 108.800 0.055 0.000 2.556 50 G HA2 -0.444 3.516 3.960 0.000 0.000 0.283 50 G HA3 -0.444 3.516 3.960 0.000 0.000 0.283 50 G C 1.175 176.028 174.900 -0.078 0.000 1.177 50 G CA 0.631 45.726 45.100 -0.008 0.000 0.978 50 G HN 0.388 nan 8.290 nan 0.000 0.554 51 K N 0.009 120.266 120.400 -0.240 0.000 2.103 51 K HA 0.025 4.345 4.320 0.000 0.000 0.207 51 K C 2.284 178.684 176.600 -0.334 0.000 1.048 51 K CA 2.334 58.403 56.287 -0.362 0.000 0.930 51 K CB -0.395 31.757 32.500 -0.579 0.000 0.716 51 K HN 0.453 nan 8.250 nan 0.000 0.444 52 F N 1.972 121.911 119.950 -0.018 0.000 2.722 52 F HA 0.015 4.542 4.527 0.000 0.000 0.298 52 F C 1.576 177.365 175.800 -0.018 0.000 1.175 52 F CA 0.308 58.294 58.000 -0.024 0.000 1.462 52 F CB 0.127 39.104 39.000 -0.038 0.000 1.111 52 F HN 0.010 nan 8.300 nan 0.000 0.592 53 S N -1.284 114.472 115.700 0.094 0.000 2.524 53 S HA 0.075 4.545 4.470 0.000 0.000 0.215 53 S C 0.763 175.379 174.600 0.025 0.000 0.986 53 S CA -0.385 57.851 58.200 0.060 0.000 0.911 53 S CB 0.052 63.279 63.200 0.046 0.000 0.805 53 S HN 0.166 nan 8.310 nan 0.000 0.501 54 K N 1.719 122.121 120.400 0.003 0.000 2.402 54 K HA 0.130 4.450 4.320 0.000 0.000 0.265 54 K C -0.328 176.273 176.600 0.003 0.000 0.978 54 K CA 0.080 56.362 56.287 -0.008 0.000 0.913 54 K CB 0.330 32.812 32.500 -0.030 0.000 0.954 54 K HN -0.025 nan 8.250 nan 0.000 0.511 55 V N 3.555 123.468 119.914 -0.001 0.000 2.461 55 V HA 0.099 4.219 4.120 0.000 0.000 0.275 55 V C -1.771 174.323 176.094 0.001 0.000 1.047 55 V CA -1.565 60.736 62.300 0.002 0.000 0.955 55 V CB 0.437 32.260 31.823 0.000 0.000 0.988 55 V HN 0.723 nan 8.190 nan 0.000 0.471 56 P HA 0.182 nan 4.420 nan 0.000 0.267 56 P C 0.433 177.735 177.300 0.002 0.000 1.201 56 P CA 0.281 63.384 63.100 0.005 0.000 0.775 56 P CB 0.356 32.060 31.700 0.007 0.000 0.854 57 G N 0.215 109.016 108.800 0.002 0.000 2.588 57 G HA2 0.511 4.471 3.960 0.000 0.000 0.281 57 G HA3 0.511 4.471 3.960 0.000 0.000 0.281 57 G C 0.278 175.179 174.900 0.001 0.000 1.236 57 G CA -0.204 44.897 45.100 0.001 0.000 0.969 57 G HN 0.628 nan 8.290 nan 0.000 0.504 58 G N -1.581 107.219 108.800 0.001 0.000 2.641 58 G HA2 0.536 4.496 3.960 0.000 0.000 0.239 58 G HA3 0.536 4.496 3.960 0.000 0.000 0.239 58 G C -1.077 173.823 174.900 -0.000 0.000 1.402 58 G CA -0.452 44.648 45.100 0.000 0.000 1.046 58 G HN 0.471 nan 8.290 nan 0.000 0.565 59 D N -0.621 119.778 120.400 -0.001 0.000 2.879 59 D HA 0.363 5.003 4.640 0.000 0.000 0.236 59 D C -0.613 175.686 176.300 -0.002 0.000 1.171 59 D CA -0.589 53.410 54.000 -0.002 0.000 0.868 59 D CB 2.632 43.430 40.800 -0.003 0.000 1.598 59 D HN 0.099 nan 8.370 nan 0.000 0.497 60 K N 2.001 122.399 120.400 -0.003 0.000 2.295 60 K HA 0.200 4.520 4.320 0.000 0.000 0.270 60 K C -1.280 175.317 176.600 -0.004 0.000 1.011 60 K CA -1.152 55.133 56.287 -0.003 0.000 0.953 60 K CB 0.538 33.036 32.500 -0.003 0.000 0.956 60 K HN 0.107 nan 8.250 nan 0.000 0.477 61 P HA -0.068 nan 4.420 nan 0.000 0.225 61 P C -0.673 176.624 177.300 -0.005 0.000 1.148 61 P CA 0.893 63.992 63.100 -0.003 0.000 0.779 61 P CB 0.410 32.110 31.700 0.000 0.000 0.780 62 T N -0.088 114.461 114.554 -0.008 0.000 3.097 62 T HA 0.258 4.608 4.350 0.000 0.000 0.332 62 T C -0.599 174.088 174.700 -0.023 0.000 1.269 62 T CA -0.858 61.233 62.100 -0.015 0.000 1.076 62 T CB 2.332 71.195 68.868 -0.008 0.000 1.209 62 T HN -0.174 nan 8.240 nan 0.000 0.474 63 K N 1.935 122.312 120.400 -0.038 0.000 2.095 63 K HA 0.535 4.855 4.320 0.000 0.000 0.252 63 K C 0.125 176.675 176.600 -0.084 0.000 0.977 63 K CA -0.761 55.495 56.287 -0.051 0.000 0.900 63 K CB 1.650 34.118 32.500 -0.054 0.000 1.060 63 K HN 0.453 nan 8.250 nan 0.000 0.449 64 K N 0.587 120.933 120.400 -0.091 0.000 2.102 64 K HA 0.162 4.482 4.320 0.000 0.000 0.244 64 K C 0.021 176.476 176.600 -0.242 0.000 1.021 64 K CA -0.264 55.937 56.287 -0.145 0.000 0.913 64 K CB 0.570 33.021 32.500 -0.083 0.000 1.062 64 K HN 0.361 nan 8.250 nan 0.000 0.485 65 T N 1.529 115.822 114.554 -0.435 0.000 2.834 65 T HA -0.008 4.342 4.350 0.000 0.000 0.298 65 T C -0.544 173.989 174.700 -0.279 0.000 0.966 65 T CA 0.298 62.071 62.100 -0.545 0.000 1.141 65 T CB 0.119 68.253 68.868 -1.223 0.000 0.905 65 T HN 0.374 nan 8.240 nan 0.000 0.535 66 D N 4.747 125.037 120.400 -0.184 0.000 2.434 66 D HA 0.402 5.042 4.640 0.000 0.000 0.275 66 D C -0.612 175.649 176.300 -0.066 0.000 1.172 66 D CA -0.337 53.611 54.000 -0.087 0.000 0.916 66 D CB -0.101 40.661 40.800 -0.063 0.000 1.041 66 D HN 0.360 nan 8.370 nan 0.000 0.501 67 L N 1.261 122.450 121.223 -0.055 0.000 2.301 67 L HA 0.602 4.942 4.340 0.000 0.000 0.264 67 L C 0.306 177.097 176.870 -0.132 0.000 1.016 67 L CA -1.091 53.679 54.840 -0.115 0.000 0.821 67 L CB 2.105 44.024 42.059 -0.234 0.000 1.346 67 L HN -0.112 nan 8.230 nan 0.000 0.429 68 K N 0.845 121.101 120.400 -0.241 0.000 2.292 68 K HA 0.490 4.810 4.320 0.000 0.000 0.257 68 K C -1.827 174.571 176.600 -0.336 0.000 0.940 68 K CA -0.629 55.558 56.287 -0.166 0.000 0.811 68 K CB 1.896 34.343 32.500 -0.088 0.000 1.120 68 K HN 0.304 nan 8.250 nan 0.000 0.428 69 Y N 2.035 122.255 120.300 -0.134 0.000 2.417 69 Y HA 0.311 4.861 4.550 0.000 0.000 0.336 69 Y C 0.145 176.103 175.900 0.096 0.000 0.961 69 Y CA -0.741 57.304 58.100 -0.092 0.000 1.215 69 Y CB 1.098 39.324 38.460 -0.389 0.000 1.120 69 Y HN 0.203 nan 8.280 nan 0.000 0.499 70 R N 2.111 122.712 120.500 0.168 0.000 2.255 70 R HA 0.342 4.682 4.340 0.000 0.000 0.326 70 R C -0.650 175.624 176.300 -0.044 0.000 0.986 70 R CA -0.645 55.515 56.100 0.099 0.000 0.847 70 R CB 1.218 31.517 30.300 -0.002 0.000 1.111 70 R HN 0.746 nan 8.270 nan 0.000 0.452 71 C N 2.996 122.196 119.300 -0.166 0.000 2.634 71 C HA 0.118 4.578 4.460 0.000 0.000 0.418 71 C C 1.967 176.783 174.990 -0.290 0.000 1.373 71 C CA -0.029 58.662 59.018 -0.545 0.000 1.756 71 C CB -0.389 27.151 27.740 -0.333 0.000 2.589 71 C HN 1.018 nan 8.230 nan 0.000 0.602 72 G N 2.880 111.501 108.800 -0.297 0.000 2.744 72 G HA2 -0.047 3.913 3.960 0.000 0.000 0.211 72 G HA3 -0.047 3.913 3.960 0.000 0.000 0.211 72 G C 1.321 176.153 174.900 -0.113 0.000 1.143 72 G CA 0.815 45.822 45.100 -0.156 0.000 0.788 72 G HN 0.915 nan 8.290 nan 0.000 0.534 73 E N -0.853 119.272 120.200 -0.125 0.000 2.391 73 E HA -0.015 4.335 4.350 0.000 0.000 0.206 73 E C 2.032 178.591 176.600 -0.069 0.000 0.851 73 E CA 0.615 56.967 56.400 -0.080 0.000 1.059 73 E CB 0.182 29.843 29.700 -0.066 0.000 1.065 73 E HN 0.371 nan 8.360 nan 0.000 0.512 74 C N -1.261 117.991 119.300 -0.078 0.000 2.926 74 C HA 0.602 5.062 4.460 0.000 0.000 0.272 74 C C 1.759 176.713 174.990 -0.059 0.000 1.249 74 C CA 0.439 59.423 59.018 -0.058 0.000 1.691 74 C CB -0.317 27.398 27.740 -0.043 0.000 1.983 74 C HN 0.527 nan 8.230 nan 0.000 0.615 75 G N 1.339 110.098 108.800 -0.068 0.000 2.196 75 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 75 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 75 G C -0.006 174.871 174.900 -0.039 0.000 0.975 75 G CA 0.701 45.767 45.100 -0.056 0.000 0.648 75 G HN 0.739 nan 8.290 nan 0.000 0.538 76 K N 0.868 121.250 120.400 -0.030 0.000 2.234 76 K HA 0.654 4.974 4.320 0.000 0.000 0.282 76 K C 0.611 177.304 176.600 0.155 0.000 1.039 76 K CA 0.172 56.445 56.287 -0.024 0.000 0.928 76 K CB 1.469 33.832 32.500 -0.229 0.000 1.039 76 K HN 0.418 nan 8.250 nan 0.000 0.470 77 A N 2.921 125.840 122.820 0.165 0.000 2.256 77 A HA 0.464 4.784 4.320 0.000 0.000 0.318 77 A C -0.617 177.226 177.584 0.431 0.000 1.103 77 A CA -0.499 51.699 52.037 0.267 0.000 0.860 77 A CB 0.510 19.590 19.000 0.134 0.000 1.182 77 A HN 0.946 nan 8.150 nan 0.000 0.501 78 H N -1.013 118.218 119.070 0.269 0.000 3.016 78 H HA 0.685 5.241 4.556 0.000 0.000 0.362 78 H C -2.022 173.449 175.328 0.238 0.000 1.233 78 H CA -1.016 55.158 56.048 0.211 0.000 1.124 78 H CB 0.598 30.398 29.762 0.063 0.000 1.850 78 H HN 0.503 nan 8.280 nan 0.000 0.549 79 L N 1.467 122.768 121.223 0.129 0.000 2.334 79 L HA 0.659 4.999 4.340 0.000 0.000 0.272 79 L C 0.353 177.284 176.870 0.101 0.000 1.020 79 L CA -0.867 54.040 54.840 0.111 0.000 0.812 79 L CB 1.793 43.922 42.059 0.116 0.000 1.264 79 L HN 0.511 nan 8.230 nan 0.000 0.439 80 R N 0.158 120.737 120.500 0.132 0.000 2.888 80 R HA 0.386 4.726 4.340 0.000 0.000 0.264 80 R C -0.980 175.410 176.300 0.150 0.000 1.045 80 R CA -1.040 55.117 56.100 0.095 0.000 0.962 80 R CB 2.004 32.276 30.300 -0.046 0.000 1.210 80 R HN 0.538 nan 8.270 nan 0.000 0.479 81 E N 0.140 120.423 120.200 0.138 0.000 2.415 81 E HA 0.091 4.441 4.350 0.000 0.000 0.262 81 E C -0.090 176.641 176.600 0.219 0.000 1.038 81 E CA 0.174 56.663 56.400 0.147 0.000 0.921 81 E CB 0.858 30.639 29.700 0.136 0.000 0.950 81 E HN 0.628 nan 8.360 nan 0.000 0.438 82 G N 1.970 110.859 108.800 0.148 0.000 2.521 82 G HA2 0.503 4.463 3.960 0.000 0.000 0.323 82 G HA3 0.503 4.463 3.960 0.000 0.000 0.323 82 G C -1.549 173.458 174.900 0.179 0.000 1.211 82 G CA -0.730 44.409 45.100 0.064 0.000 0.979 82 G HN 0.624 nan 8.290 nan 0.000 0.490 83 W N -0.588 120.732 121.300 0.033 0.000 3.033 83 W HA 0.703 5.363 4.660 0.000 0.000 0.336 83 W C -0.250 176.274 176.519 0.008 0.000 1.173 83 W CA -1.604 55.751 57.345 0.017 0.000 1.185 83 W CB 1.112 30.579 29.460 0.011 0.000 1.425 83 W HN 0.450 nan 8.180 nan 0.000 0.536 84 R N 2.242 122.806 120.500 0.106 0.000 2.484 84 R HA 0.440 4.780 4.340 0.000 0.000 0.293 84 R C -0.449 175.877 176.300 0.042 0.000 1.023 84 R CA 0.560 56.673 56.100 0.022 0.000 1.037 84 R CB 0.400 30.737 30.300 0.061 0.000 0.951 84 R HN 0.641 nan 8.270 nan 0.000 0.418 85 A N 1.888 124.665 122.820 -0.071 0.000 2.466 85 A HA 0.396 4.716 4.320 0.000 0.000 0.284 85 A C 0.804 178.357 177.584 -0.051 0.000 1.049 85 A CA -0.464 51.552 52.037 -0.036 0.000 0.760 85 A CB 1.572 20.498 19.000 -0.123 0.000 1.274 85 A HN 0.794 nan 8.150 nan 0.000 0.412 86 G N 0.933 109.724 108.800 -0.014 0.000 2.450 86 G HA2 0.061 4.021 3.960 0.000 0.000 0.220 86 G HA3 0.061 4.021 3.960 0.000 0.000 0.220 86 G C 0.788 175.667 174.900 -0.035 0.000 1.130 86 G CA 1.296 46.383 45.100 -0.021 0.000 0.760 86 G HN 0.846 nan 8.290 nan 0.000 0.557 87 R N -1.589 118.887 120.500 -0.040 0.000 2.604 87 R HA 0.534 4.874 4.340 0.000 0.000 0.270 87 R C -2.392 173.859 176.300 -0.082 0.000 1.052 87 R CA -0.835 55.233 56.100 -0.054 0.000 0.902 87 R CB 1.380 31.659 30.300 -0.035 0.000 1.233 87 R HN 0.073 nan 8.270 nan 0.000 0.455 88 L N 2.761 123.906 121.223 -0.130 0.000 2.404 88 L HA 0.485 4.825 4.340 0.000 0.000 0.272 88 L C -1.346 175.339 176.870 -0.308 0.000 0.980 88 L CA -0.031 54.671 54.840 -0.230 0.000 0.836 88 L CB 1.883 43.755 42.059 -0.312 0.000 1.238 88 L HN 0.653 nan 8.230 nan 0.000 0.408 89 E N 4.207 124.232 120.200 -0.290 0.000 2.199 89 E HA 0.454 4.804 4.350 0.000 0.000 0.269 89 E C -1.323 175.101 176.600 -0.293 0.000 0.899 89 E CA -0.572 55.698 56.400 -0.216 0.000 0.772 89 E CB 1.760 31.423 29.700 -0.062 0.000 1.155 89 E HN 0.341 nan 8.360 nan 0.000 0.408 90 F N 1.260 121.230 119.950 0.033 0.000 2.371 90 F HA 0.210 4.737 4.527 0.000 0.000 0.329 90 F C 0.776 176.602 175.800 0.044 0.000 1.107 90 F CA -0.544 57.484 58.000 0.046 0.000 1.137 90 F CB 0.869 39.894 39.000 0.041 0.000 1.214 90 F HN 0.196 nan 8.300 nan 0.000 0.536 91 Q N 2.845 122.787 119.800 0.236 0.000 2.398 91 Q HA 0.343 4.683 4.340 0.000 0.000 0.251 91 Q C -0.657 175.431 176.000 0.147 0.000 0.999 91 Q CA -0.436 55.456 55.803 0.149 0.000 0.874 91 Q CB 1.221 30.023 28.738 0.107 0.000 1.215 91 Q HN 0.684 nan 8.270 nan 0.000 0.470 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 56.450 56.400 0.084 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