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 1k8a_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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.647 32.600 0.077 0.000 1.302 2 Q N 1.439 121.228 119.800 -0.019 0.000 2.226 2 Q HA 0.819 5.159 4.340 0.000 0.000 0.256 2 Q C -1.415 174.562 176.000 -0.038 0.000 0.962 2 Q CA -0.412 55.367 55.803 -0.040 0.000 0.887 2 Q CB 2.440 31.171 28.738 -0.012 0.000 1.282 2 Q HN 0.864 nan 8.270 nan 0.000 0.449 3 M N 2.599 122.163 119.600 -0.060 0.000 2.274 3 M HA 0.294 4.774 4.480 0.000 0.000 0.272 3 M C -2.723 173.661 176.300 0.139 0.000 1.053 3 M CA -1.553 53.748 55.300 0.001 0.000 0.978 3 M CB 2.537 35.107 32.600 -0.050 0.000 1.836 3 M HN 0.195 nan 8.290 nan 0.000 0.484 4 P HA 0.031 nan 4.420 nan 0.000 0.265 4 P C -0.459 177.109 177.300 0.448 0.000 1.193 4 P CA 0.149 63.416 63.100 0.279 0.000 0.765 4 P CB 0.899 32.749 31.700 0.249 0.000 0.823 5 R N 4.022 124.740 120.500 0.363 0.000 2.096 5 R HA -0.041 4.299 4.340 0.000 0.000 0.235 5 R C 0.677 177.105 176.300 0.214 0.000 1.127 5 R CA 1.592 57.856 56.100 0.273 0.000 0.968 5 R CB 0.021 30.398 30.300 0.129 0.000 0.861 5 R HN 0.496 nan 8.270 nan 0.000 0.440 6 R N -1.069 119.567 120.500 0.227 0.000 2.750 6 R HA 0.453 4.793 4.340 0.000 0.000 0.281 6 R C -1.319 175.151 176.300 0.284 0.000 0.972 6 R CA -0.657 55.529 56.100 0.144 0.000 0.912 6 R CB 2.004 32.345 30.300 0.068 0.000 1.187 6 R HN 0.117 nan 8.270 nan 0.000 0.464 7 F N -1.682 118.364 119.950 0.160 0.000 2.746 7 F HA 0.380 4.907 4.527 0.000 0.000 0.311 7 F C -1.639 174.264 175.800 0.171 0.000 1.135 7 F CA -1.382 56.708 58.000 0.150 0.000 0.954 7 F CB 0.946 40.033 39.000 0.146 0.000 1.276 7 F HN 0.218 nan 8.300 nan 0.000 0.440 8 N N 1.622 120.515 118.700 0.321 0.000 2.497 8 N HA 0.528 5.268 4.740 0.000 0.000 0.271 8 N C -0.534 175.163 175.510 0.312 0.000 1.142 8 N CA 0.291 53.494 53.050 0.255 0.000 0.965 8 N CB 1.648 40.290 38.487 0.257 0.000 1.077 8 N HN 0.883 nan 8.380 nan 0.000 0.462 9 T N 0.620 115.207 114.554 0.054 0.000 2.775 9 T HA 0.110 4.460 4.350 0.000 0.000 0.320 9 T C -1.549 172.762 174.700 -0.649 0.000 1.597 9 T CA -0.657 61.297 62.100 -0.244 0.000 1.022 9 T CB 0.175 69.088 68.868 0.075 0.000 1.485 9 T HN 0.315 nan 8.240 nan 0.000 0.494 10 Y N 1.916 121.631 120.300 -0.974 0.000 2.620 10 Y HA 0.426 4.976 4.550 -0.000 0.000 0.330 10 Y C 0.378 176.026 175.900 -0.419 0.000 1.186 10 Y CA -0.293 57.429 58.100 -0.630 0.000 1.467 10 Y CB 0.202 38.456 38.460 -0.343 0.000 1.262 10 Y HN 0.709 nan 8.280 nan 0.000 0.550 11 C N 10.768 129.595 119.300 -0.789 0.000 2.264 11 C HA 0.397 4.857 4.460 0.000 0.000 0.324 11 C C -1.049 173.357 174.990 -0.974 0.000 1.267 11 C CA -2.247 56.438 59.018 -0.555 0.000 1.618 11 C CB 0.163 27.861 27.740 -0.070 0.000 2.278 11 C HN 0.833 nan 8.230 nan 0.000 0.499 12 P HA -0.142 nan 4.420 nan 0.000 0.225 12 P C 0.825 177.830 177.300 -0.492 0.000 1.148 12 P CA 1.592 64.310 63.100 -0.636 0.000 0.779 12 P CB 0.040 31.420 31.700 -0.534 0.000 0.780 13 H N -1.139 117.824 119.070 -0.178 0.000 2.316 13 H HA 0.065 4.621 4.556 0.000 0.000 0.314 13 H C 2.281 177.547 175.328 -0.103 0.000 1.057 13 H CA 0.615 56.608 56.048 -0.092 0.000 1.402 13 H CB -1.130 28.601 29.762 -0.051 0.000 1.443 13 H HN 0.139 nan 8.280 nan 0.000 0.559 14 C N 1.057 120.348 119.300 -0.015 0.000 2.419 14 C HA -0.094 4.366 4.460 0.000 0.000 0.281 14 C C 1.292 176.238 174.990 -0.074 0.000 1.336 14 C CA 0.890 59.884 59.018 -0.040 0.000 1.770 14 C CB -1.251 26.462 27.740 -0.044 0.000 1.929 14 C HN 0.705 nan 8.230 nan 0.000 0.509 15 N N 1.013 119.586 118.700 -0.212 0.000 2.815 15 N HA -0.160 4.580 4.740 0.000 0.000 0.248 15 N C -0.508 175.039 175.510 0.062 0.000 1.110 15 N CA 1.502 54.479 53.050 -0.122 0.000 0.699 15 N CB -1.175 37.343 38.487 0.051 0.000 1.040 15 N HN 0.915 nan 8.380 nan 0.000 0.555 16 E N -1.399 118.734 120.200 -0.113 0.000 2.389 16 E HA 0.197 4.547 4.350 0.000 0.000 0.281 16 E C -1.393 175.297 176.600 0.149 0.000 1.072 16 E CA -0.813 55.697 56.400 0.184 0.000 0.845 16 E CB 0.366 30.145 29.700 0.131 0.000 1.239 16 E HN 0.152 nan 8.360 nan 0.000 0.434 17 H N 0.992 120.162 119.070 0.166 0.000 2.964 17 H HA 0.298 4.854 4.556 0.000 0.000 0.328 17 H C -0.406 174.988 175.328 0.110 0.000 1.030 17 H CA 0.916 57.056 56.048 0.154 0.000 1.445 17 H CB 0.779 30.634 29.762 0.154 0.000 1.449 17 H HN 0.377 nan 8.280 nan 0.000 0.581 18 Q N 0.952 120.863 119.800 0.184 0.000 2.575 18 Q HA 0.151 4.491 4.340 0.000 0.000 0.290 18 Q C -0.911 175.170 176.000 0.135 0.000 0.963 18 Q CA -0.929 54.943 55.803 0.115 0.000 0.783 18 Q CB 2.436 31.184 28.738 0.016 0.000 1.467 18 Q HN 0.682 nan 8.270 nan 0.000 0.402 19 E N 1.279 121.503 120.200 0.040 0.000 2.299 19 E HA 0.070 4.420 4.350 0.000 0.000 0.272 19 E C -1.146 175.389 176.600 -0.108 0.000 1.043 19 E CA 0.193 56.599 56.400 0.010 0.000 0.895 19 E CB 0.431 30.131 29.700 -0.000 0.000 1.011 19 E HN 0.375 nan 8.360 nan 0.000 0.432 20 H N 2.455 121.381 119.070 -0.239 0.000 2.533 20 H HA 0.286 4.842 4.556 0.000 0.000 0.343 20 H C -0.506 174.654 175.328 -0.281 0.000 1.160 20 H CA -0.620 55.277 56.048 -0.253 0.000 1.218 20 H CB 1.380 30.963 29.762 -0.298 0.000 1.566 20 H HN 0.460 nan 8.280 nan 0.000 0.522 21 E N 1.961 122.111 120.200 -0.082 0.000 2.187 21 E HA 0.381 4.731 4.350 0.000 0.000 0.268 21 E C -1.228 175.321 176.600 -0.086 0.000 0.896 21 E CA -0.815 55.535 56.400 -0.083 0.000 0.766 21 E CB 1.486 31.131 29.700 -0.091 0.000 1.142 21 E HN 0.306 nan 8.360 nan 0.000 0.408 22 V N 4.181 124.057 119.914 -0.063 0.000 2.394 22 V HA 0.369 4.489 4.120 0.000 0.000 0.282 22 V C -0.009 175.861 176.094 -0.374 0.000 1.031 22 V CA -0.419 61.808 62.300 -0.121 0.000 0.881 22 V CB 1.344 33.321 31.823 0.257 0.000 0.982 22 V HN 0.689 nan 8.190 nan 0.000 0.451 23 E N 3.774 123.759 120.200 -0.359 0.000 2.340 23 E HA 0.457 4.807 4.350 0.000 0.000 0.273 23 E C -1.103 175.370 176.600 -0.212 0.000 0.891 23 E CA -0.948 55.217 56.400 -0.391 0.000 0.757 23 E CB 2.085 31.626 29.700 -0.266 0.000 1.231 23 E HN 0.591 nan 8.360 nan 0.000 0.439 24 K N 1.732 122.054 120.400 -0.129 0.000 2.298 24 K HA 0.200 4.520 4.320 0.000 0.000 0.280 24 K C -0.502 176.063 176.600 -0.058 0.000 1.032 24 K CA -0.487 55.790 56.287 -0.016 0.000 0.958 24 K CB 1.327 33.864 32.500 0.061 0.000 0.978 24 K HN 0.270 nan 8.250 nan 0.000 0.472 25 V N 5.003 124.887 119.914 -0.051 0.000 2.425 25 V HA -0.017 4.103 4.120 0.000 0.000 0.276 25 V C 0.660 176.735 176.094 -0.032 0.000 1.017 25 V CA 0.230 62.503 62.300 -0.044 0.000 1.062 25 V CB -0.347 31.457 31.823 -0.032 0.000 0.997 25 V HN 0.618 nan 8.190 nan 0.000 0.476 26 R N 3.494 123.974 120.500 -0.034 0.000 2.340 26 R HA 0.291 4.631 4.340 0.000 0.000 0.300 26 R C 0.461 176.750 176.300 -0.018 0.000 1.069 26 R CA -0.294 55.791 56.100 -0.025 0.000 0.984 26 R CB 0.695 30.978 30.300 -0.029 0.000 1.003 26 R HN 0.686 nan 8.270 nan 0.000 0.459 27 S N 1.047 116.739 115.700 -0.013 0.000 2.558 27 S HA 0.076 4.546 4.470 0.000 0.000 0.288 27 S C 0.521 175.118 174.600 -0.006 0.000 1.318 27 S CA -0.291 57.905 58.200 -0.007 0.000 1.056 27 S CB 0.993 64.190 63.200 -0.005 0.000 0.853 27 S HN 0.714 nan 8.310 nan 0.000 0.505 28 G N 1.648 110.447 108.800 -0.002 0.000 2.377 28 G HA2 0.457 4.417 3.960 0.000 0.000 0.299 28 G HA3 0.457 4.417 3.960 0.000 0.000 0.299 28 G C -0.360 174.540 174.900 0.001 0.000 1.150 28 G CA -0.719 44.380 45.100 -0.001 0.000 0.847 28 G HN 0.646 nan 8.290 nan 0.000 0.501 29 R N 0.982 121.481 120.500 -0.001 0.000 2.490 29 R HA 0.167 4.507 4.340 0.000 0.000 0.280 29 R C 0.298 176.599 176.300 0.002 0.000 1.077 29 R CA -0.192 55.908 56.100 -0.001 0.000 1.065 29 R CB 0.505 30.803 30.300 -0.003 0.000 1.003 29 R HN 0.572 nan 8.270 nan 0.000 0.470 30 Q N 0.989 120.791 119.800 0.003 0.000 2.293 30 Q HA 0.058 4.398 4.340 0.000 0.000 0.251 30 Q C 0.933 176.933 176.000 0.001 0.000 0.930 30 Q CA 0.082 55.888 55.803 0.005 0.000 0.893 30 Q CB 1.642 30.383 28.738 0.006 0.000 1.215 30 Q HN 0.793 nan 8.270 nan 0.000 0.425 31 T N -2.041 112.514 114.554 0.003 0.000 3.054 31 T HA 0.103 4.453 4.350 0.000 0.000 0.259 31 T C 1.279 175.975 174.700 -0.007 0.000 1.092 31 T CA 0.456 62.556 62.100 -0.000 0.000 1.121 31 T CB -0.019 68.852 68.868 0.006 0.000 0.912 31 T HN 0.946 nan 8.240 nan 0.000 0.489 32 G N 1.416 110.210 108.800 -0.009 0.000 2.179 32 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 32 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 32 G C 0.488 175.371 174.900 -0.029 0.000 1.010 32 G CA 0.596 45.682 45.100 -0.024 0.000 0.736 32 G HN 0.567 nan 8.290 nan 0.000 0.513 33 M N -1.399 118.195 119.600 -0.010 0.000 2.306 33 M HA 0.261 4.741 4.480 0.000 0.000 0.292 33 M C 0.899 177.212 176.300 0.022 0.000 1.018 33 M CA -0.231 55.068 55.300 -0.003 0.000 1.007 33 M CB 0.539 33.142 32.600 0.005 0.000 1.510 33 M HN -0.001 nan 8.290 nan 0.000 0.537 34 K N 0.037 120.455 120.400 0.031 0.000 2.230 34 K HA -0.056 4.264 4.320 0.000 0.000 0.253 34 K C 0.354 177.011 176.600 0.095 0.000 1.008 34 K CA 0.033 56.370 56.287 0.085 0.000 0.910 34 K CB 0.257 32.811 32.500 0.090 0.000 0.994 34 K HN 0.194 nan 8.250 nan 0.000 0.495 35 W N 2.431 123.742 121.300 0.019 0.000 2.335 35 W HA -0.235 4.425 4.660 0.000 0.000 0.311 35 W C 1.459 178.001 176.519 0.038 0.000 1.213 35 W CA 1.278 58.638 57.345 0.025 0.000 1.274 35 W CB -0.305 29.173 29.460 0.031 0.000 1.148 35 W HN 0.605 nan 8.180 nan 0.000 0.498 36 I N 1.562 122.058 120.570 -0.124 0.000 2.335 36 I HA -0.325 3.845 4.170 0.000 0.000 0.251 36 I C 1.961 177.876 176.117 -0.337 0.000 1.129 36 I CA 2.152 63.251 61.300 -0.335 0.000 1.402 36 I CB -0.740 37.310 38.000 0.084 0.000 1.069 36 I HN 0.021 nan 8.210 nan 0.000 0.424 37 D N 0.219 120.485 120.400 -0.223 0.000 2.097 37 D HA -0.164 4.476 4.640 0.000 0.000 0.195 37 D C 2.298 178.415 176.300 -0.305 0.000 0.989 37 D CA 1.214 55.083 54.000 -0.217 0.000 0.827 37 D CB -0.213 40.518 40.800 -0.115 0.000 0.966 37 D HN 0.447 nan 8.370 nan 0.000 0.456 38 R N 0.668 120.982 120.500 -0.310 0.000 2.075 38 R HA -0.089 4.251 4.340 0.000 0.000 0.232 38 R C 2.384 178.447 176.300 -0.395 0.000 1.126 38 R CA 0.719 56.646 56.100 -0.288 0.000 0.963 38 R CB -0.393 29.791 30.300 -0.193 0.000 0.858 38 R HN 0.269 nan 8.270 nan 0.000 0.435 39 Q N 1.251 120.678 119.800 -0.622 0.000 2.096 39 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 39 Q C 2.251 177.907 176.000 -0.574 0.000 0.982 39 Q CA 1.469 56.941 55.803 -0.553 0.000 0.850 39 Q CB 0.016 28.244 28.738 -0.851 0.000 0.901 39 Q HN 0.227 nan 8.270 nan 0.000 0.422 40 R N 0.226 120.142 120.500 -0.973 0.000 2.082 40 R HA -0.187 4.153 4.340 0.000 0.000 0.234 40 R C 2.065 177.907 176.300 -0.764 0.000 1.136 40 R CA 2.048 57.181 56.100 -1.612 0.000 0.935 40 R CB -0.126 29.441 30.300 -1.222 0.000 0.842 40 R HN 0.367 nan 8.270 nan 0.000 0.430 41 E N -0.202 119.714 120.200 -0.473 0.000 2.049 41 E HA -0.264 4.086 4.350 0.000 0.000 0.198 41 E C 2.283 178.754 176.600 -0.216 0.000 1.007 41 E CA 1.342 57.574 56.400 -0.280 0.000 0.809 41 E CB -0.188 29.389 29.700 -0.205 0.000 0.749 41 E HN 0.287 nan 8.360 nan 0.000 0.450 42 R N 0.520 120.896 120.500 -0.208 0.000 2.080 42 R HA -0.138 4.202 4.340 0.000 0.000 0.236 42 R C 1.744 177.996 176.300 -0.079 0.000 1.137 42 R CA 1.728 57.755 56.100 -0.121 0.000 0.943 42 R CB -0.135 30.104 30.300 -0.102 0.000 0.846 42 R HN 0.118 nan 8.270 nan 0.000 0.431 43 N N -0.198 118.453 118.700 -0.082 0.000 2.463 43 N HA -0.010 4.730 4.740 0.000 0.000 0.181 43 N C -0.271 175.262 175.510 0.038 0.000 1.078 43 N CA 0.417 53.485 53.050 0.031 0.000 0.902 43 N CB 0.401 39.005 38.487 0.195 0.000 0.970 43 N HN -0.053 nan 8.380 nan 0.000 0.451 44 S N -0.123 115.544 115.700 -0.055 0.000 2.465 44 S HA 0.626 5.096 4.470 0.000 0.000 0.279 44 S C 0.698 175.286 174.600 -0.019 0.000 1.201 44 S CA -0.509 57.677 58.200 -0.023 0.000 1.053 44 S CB 1.217 64.360 63.200 -0.095 0.000 0.953 44 S HN 0.411 nan 8.310 nan 0.000 0.488 45 G N 2.235 111.039 108.800 0.007 0.000 3.137 45 G HA2 0.545 4.505 3.960 0.000 0.000 0.196 45 G HA3 0.545 4.505 3.960 0.000 0.000 0.196 45 G C -0.755 174.149 174.900 0.006 0.000 1.135 45 G CA -0.824 44.277 45.100 0.001 0.000 0.803 45 G HN 0.604 nan 8.290 nan 0.000 0.619 46 I N 2.010 122.584 120.570 0.007 0.000 2.556 46 I HA 0.411 4.581 4.170 0.000 0.000 0.284 46 I C 1.239 177.363 176.117 0.011 0.000 1.114 46 I CA 1.333 62.638 61.300 0.007 0.000 1.418 46 I CB 0.339 38.342 38.000 0.005 0.000 1.394 46 I HN 1.134 nan 8.210 nan 0.000 0.552 47 G N 5.286 114.093 108.800 0.011 0.000 2.642 47 G HA2 -0.311 3.649 3.960 0.000 0.000 0.231 47 G HA3 -0.311 3.649 3.960 0.000 0.000 0.231 47 G C -0.203 174.708 174.900 0.018 0.000 1.338 47 G CA -0.293 44.814 45.100 0.012 0.000 0.883 47 G HN 0.847 nan 8.290 nan 0.000 0.570 48 N N 0.621 119.332 118.700 0.019 0.000 2.407 48 N HA 0.260 5.000 4.740 0.000 0.000 0.250 48 N C 0.472 176.005 175.510 0.039 0.000 1.236 48 N CA 0.700 53.765 53.050 0.024 0.000 0.879 48 N CB 0.429 38.926 38.487 0.017 0.000 1.088 48 N HN 0.429 nan 8.380 nan 0.000 0.450 49 D N 2.517 122.952 120.400 0.059 0.000 2.395 49 D HA 0.195 4.835 4.640 0.000 0.000 0.226 49 D C 1.316 177.674 176.300 0.096 0.000 1.146 49 D CA 0.599 54.664 54.000 0.108 0.000 0.830 49 D CB -0.431 40.466 40.800 0.162 0.000 0.958 49 D HN 0.757 nan 8.370 nan 0.000 0.501 50 G N 2.794 111.611 108.800 0.029 0.000 2.602 50 G HA2 -0.478 3.482 3.960 0.000 0.000 0.310 50 G HA3 -0.478 3.482 3.960 0.000 0.000 0.310 50 G C 1.285 176.137 174.900 -0.079 0.000 1.183 50 G CA 0.922 46.005 45.100 -0.029 0.000 0.979 50 G HN 0.427 nan 8.290 nan 0.000 0.545 51 K N 0.102 120.376 120.400 -0.211 0.000 2.057 51 K HA 0.117 4.437 4.320 0.000 0.000 0.207 51 K C 2.389 178.845 176.600 -0.241 0.000 1.049 51 K CA 2.174 58.283 56.287 -0.298 0.000 0.931 51 K CB -0.471 31.733 32.500 -0.494 0.000 0.714 51 K HN 0.469 nan 8.250 nan 0.000 0.440 52 F N 1.939 121.877 119.950 -0.019 0.000 2.583 52 F HA -0.054 4.473 4.527 0.000 0.000 0.297 52 F C 1.693 177.481 175.800 -0.021 0.000 1.131 52 F CA 0.330 58.313 58.000 -0.028 0.000 1.467 52 F CB 0.118 39.092 39.000 -0.043 0.000 1.097 52 F HN 0.051 nan 8.300 nan 0.000 0.586 53 S N -1.003 114.754 115.700 0.096 0.000 2.556 53 S HA 0.081 4.551 4.470 0.000 0.000 0.216 53 S C 0.681 175.298 174.600 0.029 0.000 0.970 53 S CA -0.179 58.055 58.200 0.057 0.000 0.912 53 S CB 0.025 63.247 63.200 0.037 0.000 0.790 53 S HN 0.171 nan 8.310 nan 0.000 0.504 54 K N 1.553 121.964 120.400 0.017 0.000 2.107 54 K HA 0.481 4.801 4.320 0.000 0.000 0.251 54 K C -0.262 176.349 176.600 0.018 0.000 1.012 54 K CA -0.448 55.842 56.287 0.005 0.000 0.920 54 K CB 1.129 33.620 32.500 -0.016 0.000 1.033 54 K HN 0.079 nan 8.250 nan 0.000 0.478 55 V N -1.381 118.540 119.914 0.011 0.000 2.876 55 V HA 0.398 4.518 4.120 0.000 0.000 0.312 55 V C -2.516 173.584 176.094 0.010 0.000 1.085 55 V CA -2.418 59.890 62.300 0.014 0.000 0.945 55 V CB 0.853 32.682 31.823 0.011 0.000 1.017 55 V HN 0.640 nan 8.190 nan 0.000 0.428 56 P HA 0.041 nan 4.420 nan 0.000 0.247 56 P C 1.270 178.574 177.300 0.006 0.000 1.115 56 P CA 1.468 64.573 63.100 0.009 0.000 0.799 56 P CB -0.106 31.599 31.700 0.009 0.000 0.721 57 G N 2.606 111.409 108.800 0.005 0.000 2.875 57 G HA2 0.065 4.025 3.960 0.000 0.000 0.220 57 G HA3 0.065 4.025 3.960 0.000 0.000 0.220 57 G C 0.695 175.596 174.900 0.003 0.000 1.293 57 G CA 0.958 46.060 45.100 0.003 0.000 0.789 57 G HN 0.938 nan 8.290 nan 0.000 0.677 58 G N -2.310 106.492 108.800 0.002 0.000 2.360 58 G HA2 0.425 4.385 3.960 0.000 0.000 0.276 58 G HA3 0.425 4.385 3.960 0.000 0.000 0.276 58 G C -2.314 172.587 174.900 0.001 0.000 1.256 58 G CA 0.130 45.231 45.100 0.001 0.000 0.890 58 G HN 0.374 nan 8.290 nan 0.000 0.486 59 D N 0.215 120.615 120.400 -0.000 0.000 2.738 59 D HA 0.543 5.183 4.640 0.000 0.000 0.237 59 D C -0.713 175.586 176.300 -0.002 0.000 1.123 59 D CA -0.497 53.502 54.000 -0.002 0.000 0.856 59 D CB 2.637 43.435 40.800 -0.003 0.000 1.552 59 D HN 0.341 nan 8.370 nan 0.000 0.480 60 K N 2.202 122.601 120.400 -0.003 0.000 2.174 60 K HA 0.285 4.605 4.320 0.000 0.000 0.275 60 K C -1.362 175.236 176.600 -0.003 0.000 1.015 60 K CA -1.533 54.753 56.287 -0.002 0.000 0.933 60 K CB 0.862 33.361 32.500 -0.002 0.000 1.025 60 K HN 0.049 nan 8.250 nan 0.000 0.463 61 P HA -0.140 nan 4.420 nan 0.000 0.218 61 P C -0.528 176.769 177.300 -0.005 0.000 1.146 61 P CA 1.195 64.294 63.100 -0.002 0.000 0.820 61 P CB 0.276 31.977 31.700 0.001 0.000 0.778 62 T N 0.139 114.689 114.554 -0.006 0.000 2.933 62 T HA 0.336 4.686 4.350 0.000 0.000 0.305 62 T C -0.487 174.200 174.700 -0.021 0.000 1.092 62 T CA -0.851 61.241 62.100 -0.013 0.000 1.008 62 T CB 2.399 71.263 68.868 -0.007 0.000 1.102 62 T HN -0.175 nan 8.240 nan 0.000 0.469 63 K N 1.919 122.297 120.400 -0.038 0.000 2.095 63 K HA 0.541 4.861 4.320 0.000 0.000 0.252 63 K C -0.034 176.516 176.600 -0.084 0.000 0.977 63 K CA -0.788 55.469 56.287 -0.050 0.000 0.900 63 K CB 1.687 34.156 32.500 -0.052 0.000 1.060 63 K HN 0.456 nan 8.250 nan 0.000 0.449 64 K N 0.598 120.944 120.400 -0.088 0.000 2.126 64 K HA 0.170 4.490 4.320 0.000 0.000 0.257 64 K C -0.011 176.449 176.600 -0.234 0.000 1.007 64 K CA -0.252 55.951 56.287 -0.141 0.000 0.928 64 K CB 0.592 33.050 32.500 -0.071 0.000 1.013 64 K HN 0.359 nan 8.250 nan 0.000 0.473 65 T N 1.767 116.057 114.554 -0.440 0.000 2.867 65 T HA -0.045 4.305 4.350 0.000 0.000 0.297 65 T C -0.458 174.082 174.700 -0.268 0.000 0.989 65 T CA 0.463 62.236 62.100 -0.545 0.000 1.159 65 T CB 0.008 68.101 68.868 -1.292 0.000 0.928 65 T HN 0.404 nan 8.240 nan 0.000 0.538 66 D N 4.850 125.143 120.400 -0.177 0.000 2.458 66 D HA 0.417 5.057 4.640 0.000 0.000 0.258 66 D C -0.601 175.653 176.300 -0.077 0.000 1.134 66 D CA -0.359 53.589 54.000 -0.086 0.000 0.915 66 D CB -0.080 40.684 40.800 -0.061 0.000 1.028 66 D HN 0.355 nan 8.370 nan 0.000 0.508 67 L N 1.516 122.693 121.223 -0.076 0.000 2.301 67 L HA 0.614 4.954 4.340 0.000 0.000 0.264 67 L C 0.231 176.966 176.870 -0.224 0.000 1.016 67 L CA -1.098 53.641 54.840 -0.168 0.000 0.821 67 L CB 2.151 44.044 42.059 -0.275 0.000 1.346 67 L HN -0.062 nan 8.230 nan 0.000 0.429 68 K N 0.789 120.975 120.400 -0.357 0.000 2.345 68 K HA 0.495 4.815 4.320 0.000 0.000 0.255 68 K C -1.862 174.454 176.600 -0.473 0.000 0.934 68 K CA -0.643 55.482 56.287 -0.269 0.000 0.801 68 K CB 2.099 34.518 32.500 -0.135 0.000 1.137 68 K HN 0.314 nan 8.250 nan 0.000 0.424 69 Y N 1.979 122.197 120.300 -0.137 0.000 2.402 69 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 69 Y C 0.151 176.095 175.900 0.074 0.000 0.960 69 Y CA -0.767 57.278 58.100 -0.092 0.000 1.228 69 Y CB 1.082 39.313 38.460 -0.382 0.000 1.120 69 Y HN 0.190 nan 8.280 nan 0.000 0.491 70 R N 2.096 122.668 120.500 0.120 0.000 2.255 70 R HA 0.344 4.684 4.340 0.000 0.000 0.326 70 R C -0.627 175.607 176.300 -0.111 0.000 0.986 70 R CA -0.630 55.498 56.100 0.045 0.000 0.847 70 R CB 1.230 31.508 30.300 -0.037 0.000 1.111 70 R HN 0.746 nan 8.270 nan 0.000 0.452 71 C N 2.999 122.167 119.300 -0.219 0.000 2.648 71 C HA 0.158 4.618 4.460 0.000 0.000 0.419 71 C C 2.040 176.840 174.990 -0.317 0.000 1.352 71 C CA -0.161 58.496 59.018 -0.601 0.000 1.816 71 C CB -0.278 27.212 27.740 -0.417 0.000 2.598 71 C HN 1.023 nan 8.230 nan 0.000 0.598 72 G N 2.833 111.441 108.800 -0.319 0.000 2.559 72 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 72 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 72 G C 1.372 176.203 174.900 -0.115 0.000 1.126 72 G CA 1.061 46.061 45.100 -0.167 0.000 0.778 72 G HN 0.926 nan 8.290 nan 0.000 0.543 73 E N -1.001 119.127 120.200 -0.119 0.000 2.367 73 E HA -0.026 4.324 4.350 0.000 0.000 0.204 73 E C 2.154 178.715 176.600 -0.064 0.000 0.840 73 E CA 0.563 56.919 56.400 -0.074 0.000 1.051 73 E CB 0.051 29.718 29.700 -0.056 0.000 1.051 73 E HN 0.351 nan 8.360 nan 0.000 0.509 74 C N -0.735 118.522 119.300 -0.073 0.000 2.780 74 C HA 0.546 5.006 4.460 0.000 0.000 0.267 74 C C 1.808 176.758 174.990 -0.066 0.000 1.266 74 C CA 0.648 59.632 59.018 -0.056 0.000 1.709 74 C CB -0.451 27.266 27.740 -0.039 0.000 1.975 74 C HN 0.573 nan 8.230 nan 0.000 0.582 75 G N 1.157 109.911 108.800 -0.077 0.000 2.196 75 G HA2 -0.270 3.690 3.960 0.000 0.000 0.268 75 G HA3 -0.270 3.690 3.960 0.000 0.000 0.268 75 G C -0.014 174.848 174.900 -0.063 0.000 0.975 75 G CA 0.647 45.704 45.100 -0.073 0.000 0.648 75 G HN 0.739 nan 8.290 nan 0.000 0.538 76 K N 0.880 121.243 120.400 -0.061 0.000 2.258 76 K HA 0.634 4.954 4.320 0.000 0.000 0.284 76 K C 0.597 177.258 176.600 0.103 0.000 1.051 76 K CA 0.227 56.467 56.287 -0.077 0.000 0.923 76 K CB 1.399 33.719 32.500 -0.300 0.000 1.046 76 K HN 0.422 nan 8.250 nan 0.000 0.474 77 A N 3.214 126.102 122.820 0.114 0.000 2.282 77 A HA 0.424 4.744 4.320 0.000 0.000 0.319 77 A C -0.654 177.174 177.584 0.406 0.000 1.121 77 A CA -0.542 51.632 52.037 0.228 0.000 0.836 77 A CB 0.510 19.566 19.000 0.094 0.000 1.146 77 A HN 0.935 nan 8.150 nan 0.000 0.494 78 H N -0.254 118.995 119.070 0.298 0.000 2.961 78 H HA 0.652 5.208 4.556 0.000 0.000 0.371 78 H C -1.986 173.515 175.328 0.289 0.000 1.190 78 H CA -0.951 55.250 56.048 0.255 0.000 1.138 78 H CB 0.647 30.482 29.762 0.121 0.000 1.816 78 H HN 0.498 nan 8.280 nan 0.000 0.551 79 L N 1.984 123.325 121.223 0.198 0.000 2.344 79 L HA 0.633 4.973 4.340 0.000 0.000 0.272 79 L C 0.466 177.457 176.870 0.201 0.000 1.035 79 L CA -0.822 54.126 54.840 0.180 0.000 0.807 79 L CB 1.446 43.591 42.059 0.144 0.000 1.237 79 L HN 0.535 nan 8.230 nan 0.000 0.442 80 R N 0.205 120.841 120.500 0.227 0.000 2.855 80 R HA 0.361 4.701 4.340 0.000 0.000 0.266 80 R C -1.040 175.378 176.300 0.197 0.000 1.034 80 R CA -1.041 55.163 56.100 0.174 0.000 0.944 80 R CB 1.960 32.293 30.300 0.055 0.000 1.219 80 R HN 0.535 nan 8.270 nan 0.000 0.474 81 E N 0.314 120.617 120.200 0.171 0.000 2.413 81 E HA 0.083 4.433 4.350 0.000 0.000 0.263 81 E C -0.100 176.649 176.600 0.249 0.000 1.015 81 E CA 0.141 56.643 56.400 0.171 0.000 0.916 81 E CB 0.905 30.694 29.700 0.148 0.000 0.947 81 E HN 0.626 nan 8.360 nan 0.000 0.440 82 G N 2.633 111.531 108.800 0.163 0.000 2.477 82 G HA2 0.433 4.393 3.960 0.000 0.000 0.304 82 G HA3 0.433 4.393 3.960 0.000 0.000 0.304 82 G C -1.441 173.564 174.900 0.174 0.000 1.175 82 G CA -0.666 44.474 45.100 0.068 0.000 0.907 82 G HN 0.618 nan 8.290 nan 0.000 0.509 83 W N 0.072 121.395 121.300 0.038 0.000 3.129 83 W HA 0.643 5.303 4.660 0.000 0.000 0.333 83 W C -0.189 176.337 176.519 0.012 0.000 1.141 83 W CA -1.686 55.671 57.345 0.020 0.000 1.224 83 W CB 1.014 30.482 29.460 0.014 0.000 1.393 83 W HN 0.486 nan 8.180 nan 0.000 0.499 84 R N 2.697 123.248 120.500 0.084 0.000 2.485 84 R HA 0.323 4.663 4.340 0.000 0.000 0.304 84 R C -0.261 176.053 176.300 0.025 0.000 0.934 84 R CA 0.917 57.026 56.100 0.014 0.000 1.102 84 R CB 0.116 30.453 30.300 0.061 0.000 0.906 84 R HN 0.627 nan 8.270 nan 0.000 0.407 85 A N 2.512 125.274 122.820 -0.096 0.000 2.651 85 A HA 0.372 4.692 4.320 0.000 0.000 0.290 85 A C 1.024 178.570 177.584 -0.063 0.000 1.185 85 A CA -0.378 51.620 52.037 -0.066 0.000 0.746 85 A CB 1.349 20.234 19.000 -0.192 0.000 1.213 85 A HN 0.813 nan 8.150 nan 0.000 0.429 86 G N 1.167 109.955 108.800 -0.021 0.000 2.547 86 G HA2 -0.137 3.823 3.960 0.000 0.000 0.221 86 G HA3 -0.137 3.823 3.960 0.000 0.000 0.221 86 G C 0.856 175.735 174.900 -0.035 0.000 1.140 86 G CA 1.430 46.516 45.100 -0.022 0.000 0.760 86 G HN 0.781 nan 8.290 nan 0.000 0.583 87 R N -1.585 118.892 120.500 -0.039 0.000 2.626 87 R HA 0.583 4.923 4.340 0.000 0.000 0.274 87 R C -2.252 174.000 176.300 -0.080 0.000 1.031 87 R CA -0.872 55.197 56.100 -0.052 0.000 0.898 87 R CB 1.477 31.757 30.300 -0.033 0.000 1.222 87 R HN 0.092 nan 8.270 nan 0.000 0.455 88 L N 2.863 124.011 121.223 -0.124 0.000 2.406 88 L HA 0.451 4.791 4.340 0.000 0.000 0.270 88 L C -1.383 175.304 176.870 -0.305 0.000 0.982 88 L CA -0.034 54.670 54.840 -0.227 0.000 0.843 88 L CB 1.829 43.706 42.059 -0.303 0.000 1.225 88 L HN 0.645 nan 8.230 nan 0.000 0.412 89 E N 4.366 124.392 120.200 -0.289 0.000 2.176 89 E HA 0.431 4.781 4.350 0.000 0.000 0.267 89 E C -1.263 175.162 176.600 -0.292 0.000 0.893 89 E CA -0.545 55.727 56.400 -0.212 0.000 0.761 89 E CB 1.577 31.241 29.700 -0.060 0.000 1.133 89 E HN 0.322 nan 8.360 nan 0.000 0.409 90 F N 1.436 121.410 119.950 0.040 0.000 2.389 90 F HA 0.170 4.697 4.527 0.000 0.000 0.337 90 F C 0.881 176.712 175.800 0.051 0.000 1.112 90 F CA -0.464 57.569 58.000 0.055 0.000 1.192 90 F CB 0.771 39.800 39.000 0.049 0.000 1.185 90 F HN 0.221 nan 8.300 nan 0.000 0.552 91 Q N 3.261 123.192 119.800 0.219 0.000 2.465 91 Q HA 0.329 4.669 4.340 0.000 0.000 0.237 91 Q C -0.638 175.450 176.000 0.146 0.000 1.051 91 Q CA -0.370 55.519 55.803 0.143 0.000 0.874 91 Q CB 0.925 29.725 28.738 0.103 0.000 1.207 91 Q HN 0.697 nan 8.270 nan 0.000 0.508 92 E N 0.000 120.273 120.200 0.121 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 29.747 29.700 0.079 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440