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 1kd1_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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 Q N 1.459 121.245 119.800 -0.022 0.000 2.214 2 Q HA 0.814 5.154 4.340 0.000 0.000 0.251 2 Q C -1.416 174.558 176.000 -0.044 0.000 0.936 2 Q CA -0.353 55.423 55.803 -0.044 0.000 0.894 2 Q CB 2.408 31.137 28.738 -0.015 0.000 1.252 2 Q HN 0.858 nan 8.270 nan 0.000 0.448 3 M N 2.744 122.301 119.600 -0.071 0.000 2.294 3 M HA 0.328 4.808 4.480 0.000 0.000 0.280 3 M C -2.721 173.650 176.300 0.119 0.000 1.085 3 M CA -1.625 53.667 55.300 -0.014 0.000 0.969 3 M CB 2.694 35.249 32.600 -0.076 0.000 1.770 3 M HN 0.193 nan 8.290 nan 0.000 0.485 4 P HA 0.067 nan 4.420 nan 0.000 0.268 4 P C -0.497 177.065 177.300 0.436 0.000 1.204 4 P CA 0.099 63.362 63.100 0.272 0.000 0.768 4 P CB 0.995 32.844 31.700 0.249 0.000 0.842 5 R N 4.168 124.881 120.500 0.356 0.000 2.096 5 R HA -0.048 4.292 4.340 0.000 0.000 0.235 5 R C 0.633 177.052 176.300 0.198 0.000 1.127 5 R CA 1.596 57.855 56.100 0.265 0.000 0.968 5 R CB 0.022 30.397 30.300 0.125 0.000 0.861 5 R HN 0.495 nan 8.270 nan 0.000 0.440 6 R N -1.009 119.621 120.500 0.216 0.000 2.744 6 R HA 0.443 4.783 4.340 0.000 0.000 0.279 6 R C -1.366 175.098 176.300 0.273 0.000 0.977 6 R CA -0.660 55.520 56.100 0.133 0.000 0.906 6 R CB 2.019 32.358 30.300 0.065 0.000 1.197 6 R HN 0.120 nan 8.270 nan 0.000 0.463 7 F N -1.514 118.530 119.950 0.156 0.000 2.725 7 F HA 0.358 4.885 4.527 0.000 0.000 0.311 7 F C -1.601 174.305 175.800 0.177 0.000 1.121 7 F CA -1.377 56.714 58.000 0.151 0.000 0.978 7 F CB 0.871 39.960 39.000 0.148 0.000 1.274 7 F HN 0.229 nan 8.300 nan 0.000 0.440 8 N N 1.767 120.663 118.700 0.326 0.000 2.513 8 N HA 0.505 5.245 4.740 0.000 0.000 0.268 8 N C -0.458 175.251 175.510 0.332 0.000 1.180 8 N CA 0.409 53.618 53.050 0.266 0.000 0.948 8 N CB 1.586 40.233 38.487 0.266 0.000 1.083 8 N HN 0.883 nan 8.380 nan 0.000 0.455 9 T N 0.658 115.258 114.554 0.077 0.000 2.770 9 T HA 0.087 4.437 4.350 0.000 0.000 0.323 9 T C -1.502 172.832 174.700 -0.610 0.000 1.683 9 T CA -0.677 61.299 62.100 -0.207 0.000 1.024 9 T CB 0.131 69.076 68.868 0.128 0.000 1.557 9 T HN 0.318 nan 8.240 nan 0.000 0.494 10 Y N 1.888 121.627 120.300 -0.934 0.000 2.712 10 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 10 Y C 0.351 176.000 175.900 -0.418 0.000 1.225 10 Y CA -0.148 57.575 58.100 -0.628 0.000 1.499 10 Y CB 0.234 38.493 38.460 -0.334 0.000 1.288 10 Y HN 0.707 nan 8.280 nan 0.000 0.575 11 C N 10.530 129.343 119.300 -0.812 0.000 2.281 11 C HA 0.392 4.852 4.460 0.000 0.000 0.323 11 C C -1.050 173.329 174.990 -1.019 0.000 1.270 11 C CA -2.160 56.500 59.018 -0.596 0.000 1.559 11 C CB 0.367 28.039 27.740 -0.114 0.000 2.239 11 C HN 0.827 nan 8.230 nan 0.000 0.488 12 P HA -0.152 nan 4.420 nan 0.000 0.223 12 P C 0.841 177.849 177.300 -0.486 0.000 1.144 12 P CA 1.622 64.345 63.100 -0.628 0.000 0.783 12 P CB 0.075 31.465 31.700 -0.518 0.000 0.771 13 H N -1.020 117.942 119.070 -0.180 0.000 2.284 13 H HA 0.047 4.603 4.556 0.000 0.000 0.314 13 H C 2.340 177.601 175.328 -0.111 0.000 1.058 13 H CA 0.643 56.633 56.048 -0.097 0.000 1.394 13 H CB -1.187 28.541 29.762 -0.057 0.000 1.431 13 H HN 0.146 nan 8.280 nan 0.000 0.537 14 C N 0.995 120.276 119.300 -0.031 0.000 2.419 14 C HA -0.096 4.364 4.460 0.000 0.000 0.281 14 C C 1.252 176.194 174.990 -0.081 0.000 1.336 14 C CA 0.975 59.962 59.018 -0.051 0.000 1.770 14 C CB -1.237 26.468 27.740 -0.059 0.000 1.929 14 C HN 0.710 nan 8.230 nan 0.000 0.509 15 N N 0.953 119.519 118.700 -0.223 0.000 2.815 15 N HA -0.155 4.585 4.740 0.000 0.000 0.248 15 N C -0.541 175.007 175.510 0.064 0.000 1.110 15 N CA 1.479 54.454 53.050 -0.124 0.000 0.699 15 N CB -1.231 37.287 38.487 0.050 0.000 1.040 15 N HN 0.916 nan 8.380 nan 0.000 0.555 16 E N -1.438 118.698 120.200 -0.106 0.000 2.389 16 E HA 0.197 4.547 4.350 0.000 0.000 0.281 16 E C -1.384 175.294 176.600 0.130 0.000 1.072 16 E CA -0.813 55.694 56.400 0.179 0.000 0.845 16 E CB 0.368 30.143 29.700 0.126 0.000 1.239 16 E HN 0.154 nan 8.360 nan 0.000 0.434 17 H N 0.987 120.157 119.070 0.167 0.000 2.964 17 H HA 0.278 4.834 4.556 0.000 0.000 0.328 17 H C -0.472 174.921 175.328 0.108 0.000 1.030 17 H CA 0.984 57.127 56.048 0.158 0.000 1.445 17 H CB 0.752 30.608 29.762 0.157 0.000 1.449 17 H HN 0.360 nan 8.280 nan 0.000 0.581 18 Q N 1.129 121.019 119.800 0.152 0.000 2.575 18 Q HA 0.151 4.491 4.340 0.000 0.000 0.290 18 Q C -0.888 175.182 176.000 0.116 0.000 0.963 18 Q CA -0.934 54.924 55.803 0.091 0.000 0.783 18 Q CB 2.484 31.211 28.738 -0.019 0.000 1.467 18 Q HN 0.682 nan 8.270 nan 0.000 0.402 19 E N 1.330 121.549 120.200 0.031 0.000 2.351 19 E HA 0.046 4.396 4.350 0.000 0.000 0.266 19 E C -1.130 175.408 176.600 -0.103 0.000 1.031 19 E CA 0.283 56.688 56.400 0.008 0.000 0.911 19 E CB 0.439 30.138 29.700 -0.002 0.000 0.986 19 E HN 0.382 nan 8.360 nan 0.000 0.446 20 H N 2.401 121.325 119.070 -0.244 0.000 2.573 20 H HA 0.297 4.853 4.556 0.000 0.000 0.351 20 H C -0.572 174.582 175.328 -0.290 0.000 1.163 20 H CA -0.662 55.234 56.048 -0.253 0.000 1.205 20 H CB 1.428 31.020 29.762 -0.282 0.000 1.605 20 H HN 0.453 nan 8.280 nan 0.000 0.525 21 E N 1.953 122.106 120.200 -0.078 0.000 2.176 21 E HA 0.364 4.714 4.350 0.000 0.000 0.267 21 E C -1.239 175.296 176.600 -0.109 0.000 0.893 21 E CA -0.786 55.560 56.400 -0.091 0.000 0.761 21 E CB 1.427 31.072 29.700 -0.091 0.000 1.133 21 E HN 0.311 nan 8.360 nan 0.000 0.409 22 V N 4.298 124.156 119.914 -0.094 0.000 2.439 22 V HA 0.373 4.494 4.120 0.000 0.000 0.282 22 V C 0.078 175.942 176.094 -0.384 0.000 1.039 22 V CA -0.373 61.831 62.300 -0.160 0.000 0.913 22 V CB 1.314 33.237 31.823 0.166 0.000 0.983 22 V HN 0.696 nan 8.190 nan 0.000 0.460 23 E N 3.717 123.702 120.200 -0.359 0.000 2.367 23 E HA 0.473 4.823 4.350 0.000 0.000 0.273 23 E C -1.162 175.312 176.600 -0.209 0.000 0.903 23 E CA -0.968 55.194 56.400 -0.398 0.000 0.764 23 E CB 2.222 31.762 29.700 -0.266 0.000 1.252 23 E HN 0.590 nan 8.360 nan 0.000 0.446 24 K N 1.433 121.752 120.400 -0.135 0.000 2.218 24 K HA 0.239 4.559 4.320 0.000 0.000 0.276 24 K C -0.586 175.983 176.600 -0.052 0.000 1.022 24 K CA -0.555 55.722 56.287 -0.016 0.000 0.946 24 K CB 1.470 34.004 32.500 0.058 0.000 1.000 24 K HN 0.259 nan 8.250 nan 0.000 0.468 25 V N 4.830 124.721 119.914 -0.039 0.000 2.421 25 V HA 0.009 4.129 4.120 0.000 0.000 0.271 25 V C 0.593 176.672 176.094 -0.025 0.000 1.031 25 V CA 0.159 62.438 62.300 -0.034 0.000 1.032 25 V CB -0.219 31.591 31.823 -0.021 0.000 1.009 25 V HN 0.612 nan 8.190 nan 0.000 0.477 26 R N 3.497 123.979 120.500 -0.029 0.000 2.340 26 R HA 0.291 4.631 4.340 0.000 0.000 0.300 26 R C 0.469 176.760 176.300 -0.014 0.000 1.069 26 R CA -0.281 55.806 56.100 -0.022 0.000 0.984 26 R CB 0.719 31.003 30.300 -0.027 0.000 1.003 26 R HN 0.687 nan 8.270 nan 0.000 0.459 27 S N 0.976 116.670 115.700 -0.010 0.000 2.563 27 S HA 0.083 4.553 4.470 0.000 0.000 0.284 27 S C 0.518 175.116 174.600 -0.004 0.000 1.331 27 S CA -0.287 57.910 58.200 -0.005 0.000 1.047 27 S CB 1.014 64.212 63.200 -0.003 0.000 0.859 27 S HN 0.715 nan 8.310 nan 0.000 0.514 28 G N 1.409 110.209 108.800 -0.000 0.000 2.377 28 G HA2 0.473 4.433 3.960 0.000 0.000 0.299 28 G HA3 0.473 4.433 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 -0.723 44.377 45.100 0.000 0.000 0.847 28 G HN 0.643 nan 8.290 nan 0.000 0.501 29 R N 0.902 121.401 120.500 -0.000 0.000 2.490 29 R HA 0.185 4.525 4.340 0.000 0.000 0.280 29 R C 0.260 176.562 176.300 0.002 0.000 1.077 29 R CA -0.220 55.880 56.100 -0.000 0.000 1.065 29 R CB 0.528 30.826 30.300 -0.003 0.000 1.003 29 R HN 0.576 nan 8.270 nan 0.000 0.470 30 Q N 0.863 120.664 119.800 0.003 0.000 2.299 30 Q HA 0.069 4.409 4.340 0.000 0.000 0.246 30 Q C 0.914 176.914 176.000 -0.000 0.000 0.935 30 Q CA 0.040 55.845 55.803 0.004 0.000 0.887 30 Q CB 1.669 30.410 28.738 0.005 0.000 1.223 30 Q HN 0.796 nan 8.270 nan 0.000 0.439 31 T N -2.160 112.395 114.554 0.002 0.000 3.054 31 T HA 0.113 4.463 4.350 0.000 0.000 0.259 31 T C 1.272 175.967 174.700 -0.009 0.000 1.092 31 T CA 0.456 62.556 62.100 -0.001 0.000 1.121 31 T CB -0.012 68.859 68.868 0.004 0.000 0.912 31 T HN 0.950 nan 8.240 nan 0.000 0.489 32 G N 1.368 110.161 108.800 -0.011 0.000 2.160 32 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 32 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 32 G C 0.491 175.372 174.900 -0.031 0.000 1.008 32 G CA 0.558 45.642 45.100 -0.026 0.000 0.724 32 G HN 0.560 nan 8.290 nan 0.000 0.514 33 M N -1.342 118.250 119.600 -0.013 0.000 2.306 33 M HA 0.260 4.740 4.480 0.000 0.000 0.292 33 M C 0.935 177.246 176.300 0.018 0.000 1.018 33 M CA -0.235 55.062 55.300 -0.006 0.000 1.007 33 M CB 0.515 33.116 32.600 0.003 0.000 1.510 33 M HN -0.000 nan 8.290 nan 0.000 0.537 34 K N 0.008 120.425 120.400 0.029 0.000 2.187 34 K HA -0.069 4.251 4.320 0.000 0.000 0.247 34 K C 0.377 177.032 176.600 0.093 0.000 1.019 34 K CA 0.067 56.404 56.287 0.083 0.000 0.893 34 K CB 0.183 32.737 32.500 0.091 0.000 1.025 34 K HN 0.202 nan 8.250 nan 0.000 0.500 35 W N 1.875 123.185 121.300 0.017 0.000 2.338 35 W HA -0.216 4.444 4.660 0.000 0.000 0.304 35 W C 1.437 177.977 176.519 0.035 0.000 1.212 35 W CA 1.211 58.569 57.345 0.023 0.000 1.264 35 W CB -0.252 29.226 29.460 0.030 0.000 1.142 35 W HN 0.582 nan 8.180 nan 0.000 0.512 36 I N 1.354 121.839 120.570 -0.142 0.000 2.454 36 I HA -0.281 3.889 4.170 0.000 0.000 0.254 36 I C 1.880 177.803 176.117 -0.324 0.000 1.156 36 I CA 1.969 63.076 61.300 -0.322 0.000 1.433 36 I CB -0.667 37.391 38.000 0.096 0.000 1.082 36 I HN -0.015 nan 8.210 nan 0.000 0.432 37 D N 0.196 120.462 120.400 -0.225 0.000 2.123 37 D HA -0.122 4.518 4.640 0.000 0.000 0.200 37 D C 2.258 178.377 176.300 -0.301 0.000 0.976 37 D CA 0.974 54.842 54.000 -0.220 0.000 0.831 37 D CB -0.137 40.592 40.800 -0.118 0.000 0.974 37 D HN 0.434 nan 8.370 nan 0.000 0.469 38 R N 0.675 120.990 120.500 -0.310 0.000 2.073 38 R HA -0.062 4.278 4.340 0.000 0.000 0.229 38 R C 2.324 178.394 176.300 -0.383 0.000 1.120 38 R CA 0.590 56.518 56.100 -0.287 0.000 0.967 38 R CB -0.361 29.814 30.300 -0.207 0.000 0.862 38 R HN 0.261 nan 8.270 nan 0.000 0.436 39 Q N 1.361 120.805 119.800 -0.595 0.000 2.124 39 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 39 Q C 2.253 177.938 176.000 -0.526 0.000 0.977 39 Q CA 1.325 56.818 55.803 -0.517 0.000 0.850 39 Q CB 0.047 28.316 28.738 -0.781 0.000 0.901 39 Q HN 0.214 nan 8.270 nan 0.000 0.429 40 R N 0.342 120.275 120.500 -0.945 0.000 2.082 40 R HA -0.190 4.150 4.340 0.000 0.000 0.234 40 R C 2.014 177.883 176.300 -0.719 0.000 1.136 40 R CA 2.044 57.200 56.100 -1.574 0.000 0.935 40 R CB -0.125 29.421 30.300 -1.258 0.000 0.842 40 R HN 0.349 nan 8.270 nan 0.000 0.430 41 E N -0.144 119.783 120.200 -0.455 0.000 2.033 41 E HA -0.264 4.086 4.350 0.000 0.000 0.199 41 E C 2.297 178.775 176.600 -0.202 0.000 1.011 41 E CA 1.410 57.649 56.400 -0.268 0.000 0.815 41 E CB -0.193 29.387 29.700 -0.200 0.000 0.755 41 E HN 0.298 nan 8.360 nan 0.000 0.451 42 R N 0.518 120.902 120.500 -0.192 0.000 2.097 42 R HA -0.146 4.194 4.340 0.000 0.000 0.236 42 R C 1.807 178.068 176.300 -0.066 0.000 1.135 42 R CA 1.764 57.798 56.100 -0.110 0.000 0.934 42 R CB -0.196 30.046 30.300 -0.096 0.000 0.846 42 R HN 0.116 nan 8.270 nan 0.000 0.431 43 N N -0.054 118.615 118.700 -0.052 0.000 2.515 43 N HA -0.015 4.725 4.740 0.000 0.000 0.185 43 N C -0.304 175.246 175.510 0.067 0.000 1.109 43 N CA 0.437 53.520 53.050 0.056 0.000 0.903 43 N CB 0.368 38.984 38.487 0.215 0.000 0.969 43 N HN -0.038 nan 8.380 nan 0.000 0.450 44 S N -0.254 115.435 115.700 -0.019 0.000 2.465 44 S HA 0.637 5.107 4.470 0.000 0.000 0.279 44 S C 0.710 175.307 174.600 -0.005 0.000 1.201 44 S CA -0.562 57.640 58.200 0.003 0.000 1.053 44 S CB 1.314 64.475 63.200 -0.067 0.000 0.953 44 S HN 0.407 nan 8.310 nan 0.000 0.488 45 G N 2.317 111.126 108.800 0.015 0.000 3.187 45 G HA2 0.548 4.508 3.960 0.000 0.000 0.175 45 G HA3 0.548 4.508 3.960 0.000 0.000 0.175 45 G C -0.772 174.133 174.900 0.008 0.000 1.112 45 G CA -0.765 44.338 45.100 0.006 0.000 0.821 45 G HN 0.605 nan 8.290 nan 0.000 0.636 46 I N 1.949 122.524 120.570 0.008 0.000 2.496 46 I HA 0.436 4.606 4.170 0.000 0.000 0.285 46 I C 1.192 177.316 176.117 0.011 0.000 1.080 46 I CA 1.258 62.562 61.300 0.007 0.000 1.404 46 I CB 0.516 38.520 38.000 0.006 0.000 1.403 46 I HN 1.113 nan 8.210 nan 0.000 0.539 47 G N 5.333 114.139 108.800 0.010 0.000 2.593 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.237 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.237 47 G C -0.200 174.710 174.900 0.017 0.000 1.312 47 G CA -0.332 44.775 45.100 0.012 0.000 0.896 47 G HN 0.819 nan 8.290 nan 0.000 0.574 48 N N 0.693 119.404 118.700 0.018 0.000 2.407 48 N HA 0.271 5.011 4.740 0.000 0.000 0.250 48 N C 0.401 175.933 175.510 0.037 0.000 1.236 48 N CA 0.725 53.788 53.050 0.023 0.000 0.879 48 N CB 0.413 38.909 38.487 0.015 0.000 1.088 48 N HN 0.430 nan 8.380 nan 0.000 0.450 49 D N 2.432 122.865 120.400 0.056 0.000 2.491 49 D HA 0.204 4.844 4.640 0.000 0.000 0.228 49 D C 1.276 177.625 176.300 0.083 0.000 1.183 49 D CA 0.527 54.587 54.000 0.100 0.000 0.827 49 D CB -0.356 40.537 40.800 0.156 0.000 0.989 49 D HN 0.755 nan 8.370 nan 0.000 0.494 50 G N 2.899 111.710 108.800 0.020 0.000 2.596 50 G HA2 -0.471 3.489 3.960 0.000 0.000 0.304 50 G HA3 -0.471 3.489 3.960 0.000 0.000 0.304 50 G C 1.273 176.119 174.900 -0.089 0.000 1.189 50 G CA 0.880 45.956 45.100 -0.039 0.000 0.986 50 G HN 0.416 nan 8.290 nan 0.000 0.548 51 K N 0.087 120.349 120.400 -0.229 0.000 2.063 51 K HA 0.095 4.415 4.320 0.000 0.000 0.208 51 K C 2.382 178.837 176.600 -0.240 0.000 1.048 51 K CA 2.234 58.335 56.287 -0.310 0.000 0.928 51 K CB -0.456 31.740 32.500 -0.508 0.000 0.713 51 K HN 0.473 nan 8.250 nan 0.000 0.442 52 F N 1.909 121.849 119.950 -0.017 0.000 2.583 52 F HA -0.029 4.498 4.527 0.000 0.000 0.297 52 F C 1.669 177.458 175.800 -0.019 0.000 1.131 52 F CA 0.240 58.225 58.000 -0.025 0.000 1.467 52 F CB 0.132 39.108 39.000 -0.040 0.000 1.097 52 F HN 0.035 nan 8.300 nan 0.000 0.586 53 S N -0.892 114.867 115.700 0.099 0.000 2.556 53 S HA 0.076 4.546 4.470 0.000 0.000 0.216 53 S C 0.687 175.306 174.600 0.032 0.000 0.970 53 S CA -0.129 58.106 58.200 0.058 0.000 0.912 53 S CB -0.017 63.205 63.200 0.037 0.000 0.790 53 S HN 0.185 nan 8.310 nan 0.000 0.504 54 K N 1.452 121.866 120.400 0.023 0.000 2.098 54 K HA 0.513 4.833 4.320 0.000 0.000 0.244 54 K C -0.289 176.325 176.600 0.023 0.000 1.014 54 K CA -0.511 55.783 56.287 0.011 0.000 0.917 54 K CB 1.145 33.640 32.500 -0.009 0.000 1.072 54 K HN 0.070 nan 8.250 nan 0.000 0.477 55 V N -1.535 118.388 119.914 0.016 0.000 2.876 55 V HA 0.396 4.516 4.120 0.000 0.000 0.312 55 V C -2.533 173.569 176.094 0.013 0.000 1.085 55 V CA -2.402 59.908 62.300 0.017 0.000 0.945 55 V CB 0.827 32.658 31.823 0.013 0.000 1.017 55 V HN 0.641 nan 8.190 nan 0.000 0.428 56 P HA 0.039 nan 4.420 nan 0.000 0.247 56 P C 1.276 178.581 177.300 0.008 0.000 1.103 56 P CA 1.476 64.583 63.100 0.012 0.000 0.797 56 P CB -0.082 31.625 31.700 0.011 0.000 0.710 57 G N 2.586 111.391 108.800 0.008 0.000 2.875 57 G HA2 0.066 4.026 3.960 0.000 0.000 0.220 57 G HA3 0.066 4.026 3.960 0.000 0.000 0.220 57 G C 0.698 175.601 174.900 0.004 0.000 1.293 57 G CA 0.958 46.061 45.100 0.006 0.000 0.789 57 G HN 0.943 nan 8.290 nan 0.000 0.677 58 G N -2.328 106.474 108.800 0.004 0.000 2.360 58 G HA2 0.426 4.386 3.960 0.000 0.000 0.276 58 G HA3 0.426 4.386 3.960 0.000 0.000 0.276 58 G C -2.296 172.605 174.900 0.002 0.000 1.256 58 G CA 0.146 45.248 45.100 0.003 0.000 0.890 58 G HN 0.386 nan 8.290 nan 0.000 0.486 59 D N 0.097 120.498 120.400 0.001 0.000 2.732 59 D HA 0.555 5.195 4.640 0.000 0.000 0.229 59 D C -0.791 175.509 176.300 -0.000 0.000 1.152 59 D CA -0.499 53.501 54.000 -0.000 0.000 0.854 59 D CB 2.660 43.459 40.800 -0.002 0.000 1.590 59 D HN 0.325 nan 8.370 nan 0.000 0.468 60 K N 2.012 122.411 120.400 -0.002 0.000 2.172 60 K HA 0.311 4.631 4.320 0.000 0.000 0.276 60 K C -1.411 175.187 176.600 -0.002 0.000 1.013 60 K CA -1.628 54.659 56.287 -0.001 0.000 0.913 60 K CB 0.952 33.452 32.500 -0.001 0.000 1.055 60 K HN 0.037 nan 8.250 nan 0.000 0.461 61 P HA -0.144 nan 4.420 nan 0.000 0.217 61 P C -0.494 176.804 177.300 -0.004 0.000 1.148 61 P CA 1.207 64.307 63.100 -0.001 0.000 0.834 61 P CB 0.271 31.972 31.700 0.002 0.000 0.783 62 T N 0.160 114.711 114.554 -0.005 0.000 2.933 62 T HA 0.337 4.687 4.350 0.000 0.000 0.305 62 T C -0.422 174.266 174.700 -0.020 0.000 1.092 62 T CA -0.843 61.249 62.100 -0.012 0.000 1.008 62 T CB 2.396 71.260 68.868 -0.006 0.000 1.102 62 T HN -0.179 nan 8.240 nan 0.000 0.469 63 K N 1.891 122.269 120.400 -0.037 0.000 2.095 63 K HA 0.535 4.855 4.320 0.000 0.000 0.252 63 K C 0.001 176.551 176.600 -0.082 0.000 0.977 63 K CA -0.753 55.504 56.287 -0.049 0.000 0.900 63 K CB 1.558 34.028 32.500 -0.051 0.000 1.060 63 K HN 0.453 nan 8.250 nan 0.000 0.449 64 K N 0.583 120.931 120.400 -0.086 0.000 2.098 64 K HA 0.183 4.503 4.320 0.000 0.000 0.257 64 K C -0.058 176.407 176.600 -0.225 0.000 0.999 64 K CA -0.304 55.900 56.287 -0.137 0.000 0.924 64 K CB 0.681 33.139 32.500 -0.069 0.000 1.028 64 K HN 0.359 nan 8.250 nan 0.000 0.466 65 T N 1.756 116.057 114.554 -0.422 0.000 2.867 65 T HA -0.040 4.310 4.350 0.000 0.000 0.297 65 T C -0.476 174.071 174.700 -0.255 0.000 0.989 65 T CA 0.440 62.228 62.100 -0.521 0.000 1.159 65 T CB 0.023 68.146 68.868 -1.242 0.000 0.928 65 T HN 0.400 nan 8.240 nan 0.000 0.538 66 D N 4.837 125.140 120.400 -0.163 0.000 2.462 66 D HA 0.428 5.068 4.640 0.000 0.000 0.249 66 D C -0.563 175.703 176.300 -0.056 0.000 1.117 66 D CA -0.355 53.602 54.000 -0.072 0.000 0.900 66 D CB -0.056 40.713 40.800 -0.052 0.000 1.039 66 D HN 0.355 nan 8.370 nan 0.000 0.516 67 L N 1.521 122.719 121.223 -0.040 0.000 2.279 67 L HA 0.624 4.964 4.340 0.000 0.000 0.262 67 L C 0.189 176.986 176.870 -0.122 0.000 1.019 67 L CA -1.112 53.665 54.840 -0.105 0.000 0.823 67 L CB 2.067 43.999 42.059 -0.212 0.000 1.358 67 L HN -0.050 nan 8.230 nan 0.000 0.432 68 K N 0.653 120.900 120.400 -0.255 0.000 2.397 68 K HA 0.478 4.798 4.320 0.000 0.000 0.253 68 K C -1.896 174.487 176.600 -0.363 0.000 0.932 68 K CA -0.641 55.540 56.287 -0.178 0.000 0.795 68 K CB 2.112 34.553 32.500 -0.097 0.000 1.159 68 K HN 0.294 nan 8.250 nan 0.000 0.424 69 Y N 2.028 122.242 120.300 -0.143 0.000 2.417 69 Y HA 0.303 4.854 4.550 0.000 0.000 0.336 69 Y C 0.183 176.145 175.900 0.103 0.000 0.961 69 Y CA -0.732 57.320 58.100 -0.080 0.000 1.215 69 Y CB 1.004 39.251 38.460 -0.355 0.000 1.120 69 Y HN 0.180 nan 8.280 nan 0.000 0.499 70 R N 2.201 122.785 120.500 0.141 0.000 2.207 70 R HA 0.330 4.670 4.340 0.000 0.000 0.334 70 R C -0.581 175.675 176.300 -0.073 0.000 1.013 70 R CA -0.581 55.561 56.100 0.069 0.000 0.858 70 R CB 1.151 31.438 30.300 -0.023 0.000 1.094 70 R HN 0.726 nan 8.270 nan 0.000 0.457 71 C N 2.725 121.914 119.300 -0.185 0.000 2.653 71 C HA 0.163 4.623 4.460 0.000 0.000 0.421 71 C C 2.068 176.882 174.990 -0.293 0.000 1.334 71 C CA -0.095 58.581 59.018 -0.570 0.000 1.885 71 C CB -0.083 27.372 27.740 -0.475 0.000 2.645 71 C HN 1.017 nan 8.230 nan 0.000 0.601 72 G N 2.483 111.104 108.800 -0.299 0.000 2.559 72 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 72 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 72 G C 1.365 176.197 174.900 -0.114 0.000 1.126 72 G CA 0.995 45.999 45.100 -0.160 0.000 0.778 72 G HN 0.921 nan 8.290 nan 0.000 0.543 73 E N -0.959 119.168 120.200 -0.122 0.000 2.367 73 E HA -0.030 4.320 4.350 0.000 0.000 0.204 73 E C 2.181 178.741 176.600 -0.066 0.000 0.840 73 E CA 0.540 56.894 56.400 -0.078 0.000 1.051 73 E CB 0.005 29.669 29.700 -0.061 0.000 1.051 73 E HN 0.314 nan 8.360 nan 0.000 0.509 74 C N -0.405 118.850 119.300 -0.074 0.000 2.634 74 C HA 0.494 4.954 4.460 0.000 0.000 0.268 74 C C 1.850 176.803 174.990 -0.062 0.000 1.322 74 C CA 0.797 59.781 59.018 -0.056 0.000 1.737 74 C CB -0.614 27.102 27.740 -0.040 0.000 1.976 74 C HN 0.618 nan 8.230 nan 0.000 0.547 75 G N 1.079 109.835 108.800 -0.072 0.000 2.189 75 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 75 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 75 G C -0.005 174.864 174.900 -0.051 0.000 0.975 75 G CA 0.654 45.715 45.100 -0.065 0.000 0.644 75 G HN 0.731 nan 8.290 nan 0.000 0.537 76 K N 0.931 121.304 120.400 -0.044 0.000 2.258 76 K HA 0.643 4.963 4.320 0.000 0.000 0.284 76 K C 0.668 177.347 176.600 0.131 0.000 1.051 76 K CA 0.198 56.456 56.287 -0.048 0.000 0.923 76 K CB 1.429 33.780 32.500 -0.248 0.000 1.046 76 K HN 0.424 nan 8.250 nan 0.000 0.474 77 A N 3.073 125.974 122.820 0.134 0.000 2.252 77 A HA 0.432 4.752 4.320 0.000 0.000 0.305 77 A C -0.574 177.265 177.584 0.424 0.000 1.097 77 A CA -0.446 51.738 52.037 0.245 0.000 0.849 77 A CB 0.480 19.547 19.000 0.112 0.000 1.142 77 A HN 0.949 nan 8.150 nan 0.000 0.499 78 H N -0.898 118.346 119.070 0.291 0.000 3.046 78 H HA 0.593 5.149 4.556 0.000 0.000 0.363 78 H C -2.097 173.390 175.328 0.265 0.000 1.203 78 H CA -0.902 55.289 56.048 0.239 0.000 1.169 78 H CB 0.405 30.224 29.762 0.095 0.000 1.851 78 H HN 0.501 nan 8.280 nan 0.000 0.546 79 L N 2.120 123.419 121.223 0.127 0.000 2.360 79 L HA 0.646 4.986 4.340 0.000 0.000 0.271 79 L C 0.484 177.428 176.870 0.124 0.000 1.057 79 L CA -0.816 54.098 54.840 0.124 0.000 0.803 79 L CB 1.399 43.530 42.059 0.121 0.000 1.207 79 L HN 0.519 nan 8.230 nan 0.000 0.445 80 R N 0.270 120.860 120.500 0.151 0.000 2.836 80 R HA 0.356 4.696 4.340 0.000 0.000 0.269 80 R C -0.992 175.407 176.300 0.164 0.000 1.010 80 R CA -1.037 55.127 56.100 0.107 0.000 0.930 80 R CB 2.037 32.306 30.300 -0.052 0.000 1.218 80 R HN 0.546 nan 8.270 nan 0.000 0.473 81 E N 0.262 120.551 120.200 0.147 0.000 2.442 81 E HA 0.054 4.404 4.350 0.000 0.000 0.262 81 E C -0.032 176.710 176.600 0.237 0.000 1.004 81 E CA 0.232 56.727 56.400 0.158 0.000 0.928 81 E CB 0.807 30.593 29.700 0.142 0.000 0.937 81 E HN 0.628 nan 8.360 nan 0.000 0.446 82 G N 2.295 111.188 108.800 0.155 0.000 2.488 82 G HA2 0.471 4.431 3.960 0.000 0.000 0.318 82 G HA3 0.471 4.431 3.960 0.000 0.000 0.318 82 G C -1.496 173.504 174.900 0.168 0.000 1.188 82 G CA -0.675 44.458 45.100 0.055 0.000 0.944 82 G HN 0.628 nan 8.290 nan 0.000 0.495 83 W N -0.328 120.994 121.300 0.037 0.000 3.129 83 W HA 0.639 5.299 4.660 0.000 0.000 0.333 83 W C -0.258 176.268 176.519 0.012 0.000 1.141 83 W CA -1.669 55.688 57.345 0.020 0.000 1.224 83 W CB 0.972 30.440 29.460 0.014 0.000 1.393 83 W HN 0.498 nan 8.180 nan 0.000 0.499 84 R N 2.666 123.218 120.500 0.086 0.000 2.485 84 R HA 0.338 4.678 4.340 0.000 0.000 0.304 84 R C -0.267 176.053 176.300 0.034 0.000 0.934 84 R CA 0.945 57.056 56.100 0.019 0.000 1.102 84 R CB 0.122 30.458 30.300 0.060 0.000 0.906 84 R HN 0.625 nan 8.270 nan 0.000 0.407 85 A N 2.386 125.155 122.820 -0.086 0.000 2.530 85 A HA 0.389 4.709 4.320 0.000 0.000 0.279 85 A C 0.973 178.521 177.584 -0.060 0.000 1.109 85 A CA -0.410 51.591 52.037 -0.060 0.000 0.763 85 A CB 1.472 20.365 19.000 -0.178 0.000 1.257 85 A HN 0.799 nan 8.150 nan 0.000 0.424 86 G N 1.142 109.931 108.800 -0.019 0.000 2.503 86 G HA2 -0.071 3.889 3.960 0.000 0.000 0.221 86 G HA3 -0.071 3.889 3.960 0.000 0.000 0.221 86 G C 0.837 175.716 174.900 -0.034 0.000 1.131 86 G CA 1.373 46.460 45.100 -0.021 0.000 0.756 86 G HN 0.803 nan 8.290 nan 0.000 0.572 87 R N -1.614 118.863 120.500 -0.039 0.000 2.668 87 R HA 0.568 4.908 4.340 0.000 0.000 0.272 87 R C -2.304 173.948 176.300 -0.081 0.000 1.019 87 R CA -0.861 55.208 56.100 -0.052 0.000 0.894 87 R CB 1.446 31.726 30.300 -0.033 0.000 1.228 87 R HN 0.084 nan 8.270 nan 0.000 0.460 88 L N 2.815 123.964 121.223 -0.123 0.000 2.406 88 L HA 0.461 4.801 4.340 0.000 0.000 0.270 88 L C -1.355 175.333 176.870 -0.304 0.000 0.982 88 L CA -0.032 54.672 54.840 -0.227 0.000 0.843 88 L CB 1.831 43.711 42.059 -0.299 0.000 1.225 88 L HN 0.645 nan 8.230 nan 0.000 0.412 89 E N 4.272 124.296 120.200 -0.293 0.000 2.187 89 E HA 0.441 4.791 4.350 0.000 0.000 0.268 89 E C -1.273 175.141 176.600 -0.310 0.000 0.896 89 E CA -0.564 55.707 56.400 -0.215 0.000 0.766 89 E CB 1.637 31.299 29.700 -0.062 0.000 1.142 89 E HN 0.320 nan 8.360 nan 0.000 0.408 90 F N 1.354 121.324 119.950 0.034 0.000 2.375 90 F HA 0.184 4.711 4.527 0.000 0.000 0.333 90 F C 0.844 176.671 175.800 0.045 0.000 1.104 90 F CA -0.493 57.536 58.000 0.048 0.000 1.149 90 F CB 0.798 39.822 39.000 0.040 0.000 1.190 90 F HN 0.214 nan 8.300 nan 0.000 0.533 91 Q N 3.127 123.054 119.800 0.211 0.000 2.465 91 Q HA 0.329 4.669 4.340 0.000 0.000 0.237 91 Q C -0.658 175.427 176.000 0.142 0.000 1.051 91 Q CA -0.386 55.500 55.803 0.137 0.000 0.874 91 Q CB 0.974 29.771 28.738 0.099 0.000 1.207 91 Q HN 0.697 nan 8.270 nan 0.000 0.508 92 E N 0.000 120.271 120.200 0.118 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.453 56.400 0.088 0.000 0.976 92 E CB 0.000 29.746 29.700 0.076 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440