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 1m90_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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 1.210 121.000 119.800 -0.016 0.000 2.204 2 Q HA 0.848 5.188 4.340 0.000 0.000 0.254 2 Q C -1.398 174.578 176.000 -0.042 0.000 0.981 2 Q CA -0.558 55.222 55.803 -0.039 0.000 0.897 2 Q CB 2.584 31.316 28.738 -0.011 0.000 1.273 2 Q HN 0.853 nan 8.270 nan 0.000 0.464 3 M N 1.911 121.475 119.600 -0.060 0.000 2.333 3 M HA 0.310 4.790 4.480 0.000 0.000 0.286 3 M C -2.774 173.601 176.300 0.125 0.000 1.113 3 M CA -1.526 53.770 55.300 -0.007 0.000 0.959 3 M CB 2.722 35.281 32.600 -0.069 0.000 1.776 3 M HN 0.200 nan 8.290 nan 0.000 0.492 4 P HA 0.092 nan 4.420 nan 0.000 0.268 4 P C -0.565 177.006 177.300 0.450 0.000 1.204 4 P CA 0.081 63.346 63.100 0.276 0.000 0.768 4 P CB 1.011 32.858 31.700 0.245 0.000 0.842 5 R N 3.772 124.495 120.500 0.370 0.000 2.115 5 R HA -0.023 4.317 4.340 0.000 0.000 0.230 5 R C 0.611 177.046 176.300 0.225 0.000 1.111 5 R CA 1.459 57.733 56.100 0.291 0.000 0.976 5 R CB 0.099 30.478 30.300 0.132 0.000 0.870 5 R HN 0.488 nan 8.270 nan 0.000 0.445 6 R N -0.998 119.653 120.500 0.251 0.000 2.725 6 R HA 0.432 4.772 4.340 0.000 0.000 0.277 6 R C -1.408 175.084 176.300 0.321 0.000 0.987 6 R CA -0.682 55.519 56.100 0.168 0.000 0.901 6 R CB 2.035 32.388 30.300 0.088 0.000 1.207 6 R HN 0.098 nan 8.270 nan 0.000 0.463 7 F N -1.684 118.364 119.950 0.163 0.000 2.769 7 F HA 0.378 4.905 4.527 0.000 0.000 0.313 7 F C -1.652 174.252 175.800 0.173 0.000 1.146 7 F CA -1.374 56.716 58.000 0.150 0.000 0.934 7 F CB 0.900 39.986 39.000 0.143 0.000 1.283 7 F HN 0.218 nan 8.300 nan 0.000 0.443 8 N N 1.470 120.393 118.700 0.372 0.000 2.530 8 N HA 0.553 5.293 4.740 0.000 0.000 0.273 8 N C -0.468 175.249 175.510 0.345 0.000 1.173 8 N CA 0.311 53.534 53.050 0.289 0.000 0.967 8 N CB 1.683 40.336 38.487 0.276 0.000 1.109 8 N HN 0.909 nan 8.380 nan 0.000 0.453 9 T N 0.274 114.890 114.554 0.103 0.000 2.717 9 T HA 0.098 4.448 4.350 0.000 0.000 0.315 9 T C -1.632 172.685 174.700 -0.638 0.000 1.746 9 T CA -0.675 61.288 62.100 -0.227 0.000 1.001 9 T CB -0.070 68.808 68.868 0.017 0.000 1.673 9 T HN 0.312 nan 8.240 nan 0.000 0.498 10 Y N 1.787 121.484 120.300 -1.005 0.000 2.620 10 Y HA 0.436 4.986 4.550 -0.000 0.000 0.330 10 Y C 0.507 176.143 175.900 -0.440 0.000 1.186 10 Y CA -0.193 57.515 58.100 -0.652 0.000 1.467 10 Y CB 0.263 38.491 38.460 -0.387 0.000 1.262 10 Y HN 0.731 nan 8.280 nan 0.000 0.550 11 C N 10.646 129.494 119.300 -0.753 0.000 2.264 11 C HA 0.421 4.881 4.460 0.000 0.000 0.322 11 C C -1.130 173.312 174.990 -0.913 0.000 1.210 11 C CA -2.366 56.343 59.018 -0.514 0.000 1.539 11 C CB 0.132 27.814 27.740 -0.097 0.000 2.167 11 C HN 0.831 nan 8.230 nan 0.000 0.463 12 P HA -0.168 nan 4.420 nan 0.000 0.223 12 P C 0.893 177.918 177.300 -0.460 0.000 1.144 12 P CA 1.663 64.408 63.100 -0.592 0.000 0.783 12 P CB 0.018 31.425 31.700 -0.488 0.000 0.771 13 H N -0.921 118.041 119.070 -0.180 0.000 2.300 13 H HA 0.057 4.613 4.556 0.000 0.000 0.312 13 H C 2.386 177.647 175.328 -0.112 0.000 1.057 13 H CA 0.689 56.679 56.048 -0.097 0.000 1.380 13 H CB -1.176 28.553 29.762 -0.056 0.000 1.424 13 H HN 0.148 nan 8.280 nan 0.000 0.534 14 C N 0.960 120.242 119.300 -0.030 0.000 2.410 14 C HA -0.111 4.349 4.460 0.000 0.000 0.281 14 C C 1.372 176.305 174.990 -0.095 0.000 1.318 14 C CA 0.887 59.868 59.018 -0.061 0.000 1.776 14 C CB -1.111 26.580 27.740 -0.081 0.000 1.942 14 C HN 0.705 nan 8.230 nan 0.000 0.508 15 N N 1.198 119.757 118.700 -0.235 0.000 2.780 15 N HA -0.166 4.574 4.740 0.000 0.000 0.248 15 N C -0.459 175.042 175.510 -0.015 0.000 1.102 15 N CA 1.546 54.499 53.050 -0.160 0.000 0.697 15 N CB -1.111 37.396 38.487 0.034 0.000 1.028 15 N HN 0.908 nan 8.380 nan 0.000 0.554 16 E N -1.445 118.654 120.200 -0.167 0.000 2.388 16 E HA 0.214 4.564 4.350 0.000 0.000 0.282 16 E C -1.289 175.372 176.600 0.102 0.000 1.026 16 E CA -0.829 55.642 56.400 0.118 0.000 0.820 16 E CB 0.416 30.172 29.700 0.093 0.000 1.226 16 E HN 0.148 nan 8.360 nan 0.000 0.432 17 H N 1.092 120.239 119.070 0.129 0.000 3.001 17 H HA 0.234 4.790 4.556 0.000 0.000 0.334 17 H C -0.400 174.981 175.328 0.089 0.000 1.034 17 H CA 1.041 57.168 56.048 0.132 0.000 1.420 17 H CB 0.712 30.562 29.762 0.148 0.000 1.405 17 H HN 0.396 nan 8.280 nan 0.000 0.593 18 Q N 0.897 120.797 119.800 0.166 0.000 2.630 18 Q HA 0.155 4.495 4.340 0.000 0.000 0.295 18 Q C -0.908 175.161 176.000 0.115 0.000 0.944 18 Q CA -0.936 54.923 55.803 0.092 0.000 0.766 18 Q CB 2.387 31.111 28.738 -0.023 0.000 1.471 18 Q HN 0.687 nan 8.270 nan 0.000 0.416 19 E N 1.092 121.308 120.200 0.027 0.000 2.324 19 E HA 0.082 4.432 4.350 0.000 0.000 0.271 19 E C -1.124 175.415 176.600 -0.103 0.000 1.028 19 E CA 0.266 56.675 56.400 0.015 0.000 0.890 19 E CB 0.467 30.169 29.700 0.004 0.000 1.004 19 E HN 0.375 nan 8.360 nan 0.000 0.431 20 H N 2.126 121.065 119.070 -0.218 0.000 2.651 20 H HA 0.328 4.884 4.556 0.000 0.000 0.353 20 H C -0.638 174.552 175.328 -0.231 0.000 1.178 20 H CA -0.705 55.213 56.048 -0.216 0.000 1.224 20 H CB 1.448 31.060 29.762 -0.249 0.000 1.702 20 H HN 0.453 nan 8.280 nan 0.000 0.550 21 E N 1.516 121.701 120.200 -0.025 0.000 2.199 21 E HA 0.384 4.734 4.350 0.000 0.000 0.265 21 E C -1.294 175.270 176.600 -0.060 0.000 0.882 21 E CA -0.762 55.608 56.400 -0.050 0.000 0.759 21 E CB 1.539 31.201 29.700 -0.065 0.000 1.148 21 E HN 0.296 nan 8.360 nan 0.000 0.412 22 V N 4.147 124.033 119.914 -0.047 0.000 2.439 22 V HA 0.394 4.515 4.120 0.000 0.000 0.282 22 V C 0.066 175.981 176.094 -0.297 0.000 1.039 22 V CA -0.334 61.907 62.300 -0.097 0.000 0.913 22 V CB 1.374 33.339 31.823 0.236 0.000 0.983 22 V HN 0.703 nan 8.190 nan 0.000 0.460 23 E N 3.459 123.483 120.200 -0.293 0.000 2.383 23 E HA 0.437 4.787 4.350 0.000 0.000 0.275 23 E C -1.260 175.242 176.600 -0.163 0.000 0.918 23 E CA -0.956 55.242 56.400 -0.337 0.000 0.764 23 E CB 2.186 31.740 29.700 -0.244 0.000 1.252 23 E HN 0.588 nan 8.360 nan 0.000 0.449 24 K N 1.763 122.108 120.400 -0.092 0.000 2.297 24 K HA 0.219 4.539 4.320 0.000 0.000 0.286 24 K C -0.490 176.083 176.600 -0.044 0.000 1.053 24 K CA -0.499 55.788 56.287 -0.001 0.000 0.940 24 K CB 1.388 33.928 32.500 0.066 0.000 1.019 24 K HN 0.265 nan 8.250 nan 0.000 0.475 25 V N 5.140 125.028 119.914 -0.043 0.000 2.434 25 V HA -0.049 4.071 4.120 0.000 0.000 0.281 25 V C 0.710 176.788 176.094 -0.026 0.000 1.005 25 V CA 0.369 62.646 62.300 -0.037 0.000 1.089 25 V CB -0.454 31.352 31.823 -0.027 0.000 0.978 25 V HN 0.623 nan 8.190 nan 0.000 0.474 26 R N 3.518 124.002 120.500 -0.028 0.000 2.340 26 R HA 0.289 4.629 4.340 0.000 0.000 0.300 26 R C 0.396 176.687 176.300 -0.014 0.000 1.069 26 R CA -0.315 55.772 56.100 -0.021 0.000 0.984 26 R CB 0.717 31.003 30.300 -0.025 0.000 1.003 26 R HN 0.673 nan 8.270 nan 0.000 0.459 27 S N 1.278 116.972 115.700 -0.010 0.000 2.537 27 S HA 0.076 4.546 4.470 0.000 0.000 0.286 27 S C 0.584 175.182 174.600 -0.004 0.000 1.299 27 S CA -0.374 57.823 58.200 -0.005 0.000 1.067 27 S CB 1.024 64.222 63.200 -0.003 0.000 0.864 27 S HN 0.711 nan 8.310 nan 0.000 0.494 28 G N 2.012 110.812 108.800 0.000 0.000 2.476 28 G HA2 0.401 4.361 3.960 0.000 0.000 0.269 28 G HA3 0.401 4.361 3.960 0.000 0.000 0.269 28 G C -0.207 174.695 174.900 0.003 0.000 1.195 28 G CA -0.637 44.464 45.100 0.001 0.000 0.843 28 G HN 0.652 nan 8.290 nan 0.000 0.545 29 R N 0.280 120.782 120.500 0.002 0.000 2.459 29 R HA 0.224 4.564 4.340 0.000 0.000 0.281 29 R C 0.305 176.609 176.300 0.006 0.000 1.050 29 R CA -0.302 55.799 56.100 0.003 0.000 1.055 29 R CB 0.590 30.890 30.300 -0.000 0.000 1.045 29 R HN 0.604 nan 8.270 nan 0.000 0.495 30 Q N 0.513 120.317 119.800 0.007 0.000 2.299 30 Q HA 0.087 4.427 4.340 0.000 0.000 0.246 30 Q C 0.831 176.835 176.000 0.006 0.000 0.935 30 Q CA -0.007 55.802 55.803 0.010 0.000 0.887 30 Q CB 1.671 30.416 28.738 0.011 0.000 1.223 30 Q HN 0.797 nan 8.270 nan 0.000 0.439 31 T N -2.505 112.054 114.554 0.009 0.000 3.051 31 T HA 0.147 4.497 4.350 0.000 0.000 0.255 31 T C 1.258 175.958 174.700 0.000 0.000 1.085 31 T CA 0.448 62.551 62.100 0.005 0.000 1.109 31 T CB 0.033 68.907 68.868 0.010 0.000 0.921 31 T HN 0.949 nan 8.240 nan 0.000 0.488 32 G N 1.494 110.294 108.800 0.000 0.000 2.153 32 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 32 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 32 G C 0.476 175.367 174.900 -0.015 0.000 0.994 32 G CA 0.545 45.638 45.100 -0.012 0.000 0.698 32 G HN 0.567 nan 8.290 nan 0.000 0.521 33 M N -1.171 118.429 119.600 0.001 0.000 2.412 33 M HA 0.287 4.767 4.480 0.000 0.000 0.315 33 M C 0.778 177.097 176.300 0.031 0.000 1.092 33 M CA -0.202 55.102 55.300 0.006 0.000 0.974 33 M CB 0.596 33.203 32.600 0.011 0.000 1.437 33 M HN -0.007 nan 8.290 nan 0.000 0.524 34 K N -0.163 120.264 120.400 0.043 0.000 2.138 34 K HA 0.011 4.331 4.320 0.000 0.000 0.251 34 K C 0.330 177.005 176.600 0.126 0.000 1.015 34 K CA -0.140 56.206 56.287 0.099 0.000 0.917 34 K CB 0.327 32.892 32.500 0.108 0.000 1.021 34 K HN 0.184 nan 8.250 nan 0.000 0.485 35 W N 2.005 123.314 121.300 0.016 0.000 2.318 35 W HA -0.260 4.400 4.660 0.000 0.000 0.313 35 W C 1.459 177.997 176.519 0.031 0.000 1.221 35 W CA 1.442 58.799 57.345 0.020 0.000 1.266 35 W CB -0.270 29.207 29.460 0.027 0.000 1.150 35 W HN 0.604 nan 8.180 nan 0.000 0.496 36 I N 1.481 122.081 120.570 0.050 0.000 2.264 36 I HA -0.322 3.848 4.170 0.000 0.000 0.248 36 I C 1.991 177.948 176.117 -0.268 0.000 1.111 36 I CA 2.188 63.367 61.300 -0.202 0.000 1.382 36 I CB -0.755 37.327 38.000 0.135 0.000 1.060 36 I HN 0.016 nan 8.210 nan 0.000 0.418 37 D N 0.263 120.569 120.400 -0.156 0.000 2.117 37 D HA -0.172 4.468 4.640 0.000 0.000 0.197 37 D C 2.248 178.386 176.300 -0.270 0.000 0.987 37 D CA 1.158 55.053 54.000 -0.174 0.000 0.829 37 D CB -0.253 40.495 40.800 -0.087 0.000 0.961 37 D HN 0.459 nan 8.370 nan 0.000 0.460 38 R N 0.613 120.945 120.500 -0.279 0.000 2.115 38 R HA -0.068 4.272 4.340 0.000 0.000 0.230 38 R C 2.306 178.369 176.300 -0.396 0.000 1.111 38 R CA 0.565 56.498 56.100 -0.278 0.000 0.976 38 R CB -0.236 29.946 30.300 -0.196 0.000 0.870 38 R HN 0.281 nan 8.270 nan 0.000 0.445 39 Q N 1.166 120.597 119.800 -0.615 0.000 2.172 39 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 39 Q C 2.176 177.790 176.000 -0.644 0.000 0.964 39 Q CA 0.976 56.422 55.803 -0.595 0.000 0.855 39 Q CB 0.138 28.373 28.738 -0.838 0.000 0.918 39 Q HN 0.212 nan 8.270 nan 0.000 0.444 40 R N 0.418 120.380 120.500 -0.897 0.000 2.070 40 R HA -0.171 4.169 4.340 0.000 0.000 0.233 40 R C 1.905 177.778 176.300 -0.712 0.000 1.137 40 R CA 1.945 57.213 56.100 -1.387 0.000 0.945 40 R CB -0.030 29.668 30.300 -1.004 0.000 0.845 40 R HN 0.323 nan 8.270 nan 0.000 0.430 41 E N -0.138 119.798 120.200 -0.440 0.000 2.023 41 E HA -0.234 4.116 4.350 0.000 0.000 0.196 41 E C 2.277 178.743 176.600 -0.224 0.000 1.003 41 E CA 1.175 57.414 56.400 -0.270 0.000 0.809 41 E CB -0.184 29.399 29.700 -0.195 0.000 0.755 41 E HN 0.276 nan 8.360 nan 0.000 0.449 42 R N 0.613 120.981 120.500 -0.219 0.000 2.097 42 R HA -0.155 4.185 4.340 0.000 0.000 0.236 42 R C 1.798 178.028 176.300 -0.117 0.000 1.135 42 R CA 1.743 57.755 56.100 -0.145 0.000 0.934 42 R CB -0.201 30.019 30.300 -0.134 0.000 0.846 42 R HN 0.116 nan 8.270 nan 0.000 0.431 43 N N 0.001 118.616 118.700 -0.142 0.000 2.515 43 N HA -0.015 4.725 4.740 0.000 0.000 0.185 43 N C -0.347 175.149 175.510 -0.022 0.000 1.109 43 N CA 0.452 53.477 53.050 -0.043 0.000 0.903 43 N CB 0.358 38.887 38.487 0.069 0.000 0.969 43 N HN -0.007 nan 8.380 nan 0.000 0.450 44 S N -0.262 115.379 115.700 -0.098 0.000 2.452 44 S HA 0.663 5.133 4.470 0.000 0.000 0.284 44 S C 0.758 175.337 174.600 -0.035 0.000 1.171 44 S CA -0.605 57.565 58.200 -0.050 0.000 1.064 44 S CB 1.613 64.751 63.200 -0.103 0.000 0.967 44 S HN 0.390 nan 8.310 nan 0.000 0.484 45 G N 2.012 110.808 108.800 -0.007 0.000 3.100 45 G HA2 0.546 4.506 3.960 0.000 0.000 0.174 45 G HA3 0.546 4.506 3.960 0.000 0.000 0.174 45 G C -0.762 174.138 174.900 -0.000 0.000 1.136 45 G CA -0.818 44.277 45.100 -0.008 0.000 0.881 45 G HN 0.604 nan 8.290 nan 0.000 0.616 46 I N 1.961 122.532 120.570 0.001 0.000 2.588 46 I HA 0.422 4.592 4.170 0.000 0.000 0.283 46 I C 1.210 177.332 176.117 0.008 0.000 1.119 46 I CA 1.315 62.617 61.300 0.003 0.000 1.419 46 I CB 0.438 38.440 38.000 0.002 0.000 1.394 46 I HN 1.147 nan 8.210 nan 0.000 0.562 47 G N 5.112 113.917 108.800 0.008 0.000 2.632 47 G HA2 -0.300 3.660 3.960 0.000 0.000 0.224 47 G HA3 -0.300 3.660 3.960 0.000 0.000 0.224 47 G C -0.291 174.619 174.900 0.017 0.000 1.341 47 G CA -0.325 44.782 45.100 0.011 0.000 0.880 47 G HN 0.866 nan 8.290 nan 0.000 0.566 48 N N 0.613 119.323 118.700 0.018 0.000 2.454 48 N HA 0.306 5.046 4.740 0.000 0.000 0.254 48 N C 0.160 175.693 175.510 0.037 0.000 1.228 48 N CA 0.593 53.657 53.050 0.023 0.000 0.900 48 N CB 0.425 38.922 38.487 0.016 0.000 1.089 48 N HN 0.428 nan 8.380 nan 0.000 0.449 49 D N 2.909 123.343 120.400 0.056 0.000 2.894 49 D HA 0.203 4.843 4.640 0.000 0.000 0.248 49 D C 1.289 177.648 176.300 0.099 0.000 1.291 49 D CA 0.301 54.362 54.000 0.102 0.000 0.840 49 D CB -0.418 40.470 40.800 0.148 0.000 1.044 49 D HN 0.780 nan 8.370 nan 0.000 0.484 50 G N 2.946 111.767 108.800 0.035 0.000 2.652 50 G HA2 -0.467 3.493 3.960 0.000 0.000 0.318 50 G HA3 -0.467 3.493 3.960 0.000 0.000 0.318 50 G C 1.294 176.143 174.900 -0.084 0.000 1.295 50 G CA 1.050 46.138 45.100 -0.020 0.000 0.999 50 G HN 0.448 nan 8.290 nan 0.000 0.548 51 K N -0.344 119.925 120.400 -0.219 0.000 2.113 51 K HA -0.037 4.283 4.320 0.000 0.000 0.208 51 K C 2.275 178.653 176.600 -0.369 0.000 1.047 51 K CA 2.438 58.517 56.287 -0.348 0.000 0.928 51 K CB -0.407 31.776 32.500 -0.528 0.000 0.716 51 K HN 0.441 nan 8.250 nan 0.000 0.446 52 F N 1.682 121.620 119.950 -0.020 0.000 2.771 52 F HA 0.032 4.559 4.527 0.000 0.000 0.299 52 F C 1.565 177.353 175.800 -0.020 0.000 1.177 52 F CA 0.232 58.216 58.000 -0.027 0.000 1.450 52 F CB 0.249 39.223 39.000 -0.042 0.000 1.114 52 F HN 0.006 nan 8.300 nan 0.000 0.587 53 S N -0.983 114.763 115.700 0.076 0.000 2.540 53 S HA 0.096 4.566 4.470 0.000 0.000 0.218 53 S C 0.740 175.353 174.600 0.021 0.000 0.977 53 S CA -0.235 57.995 58.200 0.051 0.000 0.918 53 S CB 0.012 63.233 63.200 0.036 0.000 0.806 53 S HN 0.173 nan 8.310 nan 0.000 0.496 54 K N 1.608 122.009 120.400 0.001 0.000 2.107 54 K HA 0.465 4.785 4.320 0.000 0.000 0.251 54 K C -0.227 176.377 176.600 0.007 0.000 1.012 54 K CA -0.385 55.897 56.287 -0.009 0.000 0.920 54 K CB 0.984 33.464 32.500 -0.034 0.000 1.033 54 K HN 0.094 nan 8.250 nan 0.000 0.478 55 V N -1.452 118.464 119.914 0.003 0.000 2.925 55 V HA 0.375 4.496 4.120 0.000 0.000 0.311 55 V C -2.558 173.538 176.094 0.004 0.000 1.104 55 V CA -2.342 59.963 62.300 0.008 0.000 0.954 55 V CB 0.896 32.724 31.823 0.008 0.000 1.022 55 V HN 0.653 nan 8.190 nan 0.000 0.427 56 P HA -0.008 nan 4.420 nan 0.000 0.246 56 P C 1.268 178.570 177.300 0.002 0.000 1.092 56 P CA 1.562 64.665 63.100 0.006 0.000 0.795 56 P CB -0.215 31.489 31.700 0.007 0.000 0.700 57 G N 2.471 111.272 108.800 0.001 0.000 2.912 57 G HA2 0.088 4.048 3.960 0.000 0.000 0.214 57 G HA3 0.088 4.048 3.960 0.000 0.000 0.214 57 G C 0.709 175.609 174.900 -0.000 0.000 1.341 57 G CA 1.015 46.115 45.100 -0.001 0.000 0.794 57 G HN 0.943 nan 8.290 nan 0.000 0.691 58 G N -2.273 106.526 108.800 -0.000 0.000 2.452 58 G HA2 0.427 4.387 3.960 0.000 0.000 0.224 58 G HA3 0.427 4.387 3.960 0.000 0.000 0.224 58 G C -2.280 172.619 174.900 -0.002 0.000 1.208 58 G CA 0.210 45.310 45.100 -0.001 0.000 0.946 58 G HN 0.419 nan 8.290 nan 0.000 0.481 59 D N 0.226 120.625 120.400 -0.002 0.000 2.934 59 D HA 0.520 5.160 4.640 0.000 0.000 0.230 59 D C -0.741 175.556 176.300 -0.004 0.000 1.204 59 D CA -0.515 53.483 54.000 -0.004 0.000 0.873 59 D CB 2.739 43.536 40.800 -0.005 0.000 1.645 59 D HN 0.369 nan 8.370 nan 0.000 0.502 60 K N 1.978 122.375 120.400 -0.005 0.000 2.185 60 K HA 0.303 4.623 4.320 0.000 0.000 0.271 60 K C -1.288 175.308 176.600 -0.006 0.000 1.013 60 K CA -1.327 54.957 56.287 -0.004 0.000 0.943 60 K CB 0.712 33.209 32.500 -0.005 0.000 0.998 60 K HN 0.056 nan 8.250 nan 0.000 0.468 61 P HA -0.105 nan 4.420 nan 0.000 0.217 61 P C -0.534 176.761 177.300 -0.008 0.000 1.148 61 P CA 1.170 64.267 63.100 -0.005 0.000 0.828 61 P CB 0.272 31.972 31.700 -0.001 0.000 0.783 62 T N 0.416 114.963 114.554 -0.011 0.000 2.933 62 T HA 0.344 4.694 4.350 0.000 0.000 0.305 62 T C -0.355 174.328 174.700 -0.028 0.000 1.092 62 T CA -0.859 61.229 62.100 -0.019 0.000 1.008 62 T CB 2.469 71.328 68.868 -0.014 0.000 1.102 62 T HN -0.140 nan 8.240 nan 0.000 0.469 63 K N 1.846 122.218 120.400 -0.045 0.000 2.139 63 K HA 0.541 4.861 4.320 0.000 0.000 0.243 63 K C -0.013 176.531 176.600 -0.093 0.000 0.983 63 K CA -0.845 55.408 56.287 -0.056 0.000 0.890 63 K CB 1.765 34.230 32.500 -0.058 0.000 1.090 63 K HN 0.449 nan 8.250 nan 0.000 0.445 64 K N 0.625 120.968 120.400 -0.095 0.000 2.107 64 K HA 0.159 4.479 4.320 0.000 0.000 0.251 64 K C -0.007 176.446 176.600 -0.244 0.000 1.012 64 K CA -0.266 55.931 56.287 -0.150 0.000 0.920 64 K CB 0.545 32.999 32.500 -0.077 0.000 1.033 64 K HN 0.350 nan 8.250 nan 0.000 0.478 65 T N 1.736 116.025 114.554 -0.441 0.000 2.817 65 T HA -0.026 4.324 4.350 0.000 0.000 0.295 65 T C -0.537 173.998 174.700 -0.276 0.000 0.958 65 T CA 0.339 62.106 62.100 -0.556 0.000 1.157 65 T CB -0.024 68.075 68.868 -1.281 0.000 0.898 65 T HN 0.368 nan 8.240 nan 0.000 0.536 66 D N 5.018 125.307 120.400 -0.185 0.000 2.479 66 D HA 0.402 5.042 4.640 0.000 0.000 0.247 66 D C -0.532 175.722 176.300 -0.076 0.000 1.119 66 D CA -0.329 53.617 54.000 -0.090 0.000 0.922 66 D CB -0.065 40.695 40.800 -0.065 0.000 1.014 66 D HN 0.370 nan 8.370 nan 0.000 0.510 67 L N 1.627 122.807 121.223 -0.071 0.000 2.301 67 L HA 0.593 4.933 4.340 0.000 0.000 0.264 67 L C 0.285 177.031 176.870 -0.206 0.000 1.016 67 L CA -1.095 53.650 54.840 -0.158 0.000 0.821 67 L CB 2.080 43.970 42.059 -0.282 0.000 1.346 67 L HN -0.080 nan 8.230 nan 0.000 0.429 68 K N 1.132 121.341 120.400 -0.317 0.000 2.413 68 K HA 0.465 4.785 4.320 0.000 0.000 0.257 68 K C -1.819 174.553 176.600 -0.380 0.000 0.946 68 K CA -0.584 55.565 56.287 -0.229 0.000 0.823 68 K CB 1.762 34.191 32.500 -0.118 0.000 1.109 68 K HN 0.306 nan 8.250 nan 0.000 0.427 69 Y N 2.072 122.291 120.300 -0.135 0.000 2.369 69 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 69 Y C 0.256 176.212 175.900 0.094 0.000 0.961 69 Y CA -0.740 57.307 58.100 -0.089 0.000 1.186 69 Y CB 1.079 39.328 38.460 -0.352 0.000 1.139 69 Y HN 0.195 nan 8.280 nan 0.000 0.494 70 R N 2.244 122.858 120.500 0.190 0.000 2.295 70 R HA 0.342 4.682 4.340 0.000 0.000 0.324 70 R C -0.712 175.576 176.300 -0.020 0.000 0.968 70 R CA -0.681 55.491 56.100 0.119 0.000 0.837 70 R CB 1.278 31.582 30.300 0.007 0.000 1.133 70 R HN 0.775 nan 8.270 nan 0.000 0.450 71 C N 2.973 122.190 119.300 -0.138 0.000 2.634 71 C HA 0.113 4.573 4.460 0.000 0.000 0.418 71 C C 1.976 176.783 174.990 -0.304 0.000 1.373 71 C CA -0.017 58.667 59.018 -0.557 0.000 1.756 71 C CB -0.390 27.161 27.740 -0.315 0.000 2.589 71 C HN 1.021 nan 8.230 nan 0.000 0.602 72 G N 2.910 111.515 108.800 -0.324 0.000 2.598 72 G HA2 -0.059 3.901 3.960 0.000 0.000 0.215 72 G HA3 -0.059 3.901 3.960 0.000 0.000 0.215 72 G C 1.344 176.173 174.900 -0.118 0.000 1.131 72 G CA 0.879 45.879 45.100 -0.167 0.000 0.785 72 G HN 0.919 nan 8.290 nan 0.000 0.539 73 E N -0.851 119.273 120.200 -0.127 0.000 2.367 73 E HA -0.027 4.323 4.350 0.000 0.000 0.204 73 E C 2.180 178.740 176.600 -0.066 0.000 0.840 73 E CA 0.632 56.984 56.400 -0.080 0.000 1.051 73 E CB 0.109 29.770 29.700 -0.065 0.000 1.051 73 E HN 0.376 nan 8.360 nan 0.000 0.509 74 C N -1.068 118.188 119.300 -0.073 0.000 2.780 74 C HA 0.581 5.041 4.460 0.000 0.000 0.267 74 C C 1.802 176.760 174.990 -0.055 0.000 1.266 74 C CA 0.417 59.404 59.018 -0.053 0.000 1.709 74 C CB -0.360 27.358 27.740 -0.037 0.000 1.975 74 C HN 0.562 nan 8.230 nan 0.000 0.582 75 G N 1.132 109.894 108.800 -0.063 0.000 2.189 75 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 75 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 75 G C -0.010 174.870 174.900 -0.033 0.000 0.975 75 G CA 0.625 45.694 45.100 -0.052 0.000 0.644 75 G HN 0.731 nan 8.290 nan 0.000 0.537 76 K N 0.833 121.219 120.400 -0.023 0.000 2.205 76 K HA 0.670 4.990 4.320 0.000 0.000 0.279 76 K C 0.554 177.249 176.600 0.159 0.000 1.027 76 K CA 0.167 56.444 56.287 -0.017 0.000 0.932 76 K CB 1.537 33.902 32.500 -0.225 0.000 1.032 76 K HN 0.432 nan 8.250 nan 0.000 0.466 77 A N 2.710 125.632 122.820 0.169 0.000 2.269 77 A HA 0.488 4.808 4.320 0.000 0.000 0.327 77 A C -0.723 177.110 177.584 0.415 0.000 1.112 77 A CA -0.539 51.656 52.037 0.264 0.000 0.865 77 A CB 0.583 19.659 19.000 0.127 0.000 1.227 77 A HN 0.950 nan 8.150 nan 0.000 0.498 78 H N -0.799 118.431 119.070 0.266 0.000 3.016 78 H HA 0.668 5.224 4.556 0.000 0.000 0.362 78 H C -2.011 173.469 175.328 0.254 0.000 1.233 78 H CA -0.981 55.196 56.048 0.215 0.000 1.124 78 H CB 0.562 30.368 29.762 0.073 0.000 1.850 78 H HN 0.503 nan 8.280 nan 0.000 0.549 79 L N 1.594 122.887 121.223 0.117 0.000 2.344 79 L HA 0.655 4.995 4.340 0.000 0.000 0.272 79 L C 0.384 177.338 176.870 0.139 0.000 1.035 79 L CA -0.862 54.049 54.840 0.119 0.000 0.807 79 L CB 1.541 43.672 42.059 0.120 0.000 1.237 79 L HN 0.511 nan 8.230 nan 0.000 0.442 80 R N 0.185 120.800 120.500 0.190 0.000 2.837 80 R HA 0.358 4.698 4.340 0.000 0.000 0.271 80 R C -0.987 175.427 176.300 0.190 0.000 0.993 80 R CA -1.022 55.170 56.100 0.154 0.000 0.931 80 R CB 2.101 32.430 30.300 0.048 0.000 1.206 80 R HN 0.540 nan 8.270 nan 0.000 0.474 81 E N 0.241 120.538 120.200 0.161 0.000 2.437 81 E HA 0.060 4.410 4.350 0.000 0.000 0.263 81 E C -0.056 176.695 176.600 0.252 0.000 1.030 81 E CA 0.295 56.794 56.400 0.165 0.000 0.934 81 E CB 0.798 30.583 29.700 0.141 0.000 0.943 81 E HN 0.639 nan 8.360 nan 0.000 0.444 82 G N 2.013 110.926 108.800 0.187 0.000 2.521 82 G HA2 0.507 4.467 3.960 0.000 0.000 0.323 82 G HA3 0.507 4.467 3.960 0.000 0.000 0.323 82 G C -1.568 173.479 174.900 0.244 0.000 1.211 82 G CA -0.760 44.424 45.100 0.140 0.000 0.979 82 G HN 0.630 nan 8.290 nan 0.000 0.490 83 W N -0.461 120.858 121.300 0.033 0.000 3.022 83 W HA 0.688 5.348 4.660 0.000 0.000 0.335 83 W C -0.185 176.339 176.519 0.008 0.000 1.133 83 W CA -1.599 55.756 57.345 0.017 0.000 1.219 83 W CB 1.109 30.576 29.460 0.011 0.000 1.409 83 W HN 0.449 nan 8.180 nan 0.000 0.507 84 R N 2.477 123.021 120.500 0.074 0.000 2.486 84 R HA 0.373 4.713 4.340 0.000 0.000 0.303 84 R C -0.346 175.948 176.300 -0.009 0.000 0.958 84 R CA 0.720 56.816 56.100 -0.008 0.000 1.077 84 R CB 0.191 30.517 30.300 0.044 0.000 0.921 84 R HN 0.627 nan 8.270 nan 0.000 0.406 85 A N 2.062 124.812 122.820 -0.118 0.000 2.442 85 A HA 0.412 4.732 4.320 0.000 0.000 0.284 85 A C 0.873 178.413 177.584 -0.074 0.000 1.058 85 A CA -0.466 51.523 52.037 -0.080 0.000 0.738 85 A CB 1.622 20.508 19.000 -0.190 0.000 1.242 85 A HN 0.784 nan 8.150 nan 0.000 0.421 86 G N 0.935 109.718 108.800 -0.029 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 0.787 175.663 174.900 -0.040 0.000 1.130 86 G CA 1.279 46.362 45.100 -0.028 0.000 0.760 86 G HN 0.851 nan 8.290 nan 0.000 0.557 87 R N -1.641 118.832 120.500 -0.046 0.000 2.629 87 R HA 0.535 4.875 4.340 0.000 0.000 0.266 87 R C -2.431 173.820 176.300 -0.082 0.000 1.051 87 R CA -0.830 55.236 56.100 -0.056 0.000 0.895 87 R CB 1.339 31.619 30.300 -0.033 0.000 1.246 87 R HN 0.077 nan 8.270 nan 0.000 0.459 88 L N 2.510 123.660 121.223 -0.121 0.000 2.406 88 L HA 0.508 4.848 4.340 0.000 0.000 0.272 88 L C -1.418 175.296 176.870 -0.261 0.000 0.980 88 L CA -0.030 54.683 54.840 -0.213 0.000 0.831 88 L CB 2.006 43.886 42.059 -0.298 0.000 1.253 88 L HN 0.676 nan 8.230 nan 0.000 0.406 89 E N 4.114 124.152 120.200 -0.269 0.000 2.222 89 E HA 0.468 4.818 4.350 0.000 0.000 0.267 89 E C -1.430 175.009 176.600 -0.269 0.000 0.884 89 E CA -0.580 55.714 56.400 -0.178 0.000 0.764 89 E CB 1.885 31.561 29.700 -0.040 0.000 1.169 89 E HN 0.338 nan 8.360 nan 0.000 0.413 90 F N 1.261 121.235 119.950 0.040 0.000 2.379 90 F HA 0.215 4.742 4.527 0.000 0.000 0.332 90 F C 0.769 176.600 175.800 0.051 0.000 1.096 90 F CA -0.573 57.460 58.000 0.055 0.000 1.105 90 F CB 0.876 39.906 39.000 0.051 0.000 1.189 90 F HN 0.184 nan 8.300 nan 0.000 0.515 91 Q N 3.041 122.980 119.800 0.232 0.000 2.390 91 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 91 Q C -0.584 175.508 176.000 0.153 0.000 0.996 91 Q CA -0.370 55.523 55.803 0.151 0.000 0.899 91 Q CB 1.097 29.900 28.738 0.108 0.000 1.216 91 Q HN 0.699 nan 8.270 nan 0.000 0.465 92 E N 0.000 120.273 120.200 0.122 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.454 56.400 0.090 0.000 0.976 92 E CB 0.000 29.748 29.700 0.080 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440