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 1vqn_1_3 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 Q N 1.242 121.040 119.800 -0.003 0.000 2.260 2 Q HA 0.772 5.112 4.340 0.000 0.000 0.238 2 Q C -1.361 174.630 176.000 -0.015 0.000 0.948 2 Q CA -0.195 55.597 55.803 -0.018 0.000 0.895 2 Q CB 1.892 30.631 28.738 0.002 0.000 1.218 2 Q HN 0.793 nan 8.270 nan 0.000 0.470 3 M N 2.589 122.172 119.600 -0.027 0.000 2.284 3 M HA 0.343 4.823 4.480 0.000 0.000 0.281 3 M C -2.723 173.678 176.300 0.168 0.000 1.083 3 M CA -1.680 53.634 55.300 0.023 0.000 0.965 3 M CB 2.467 34.996 32.600 -0.118 0.000 1.717 3 M HN 0.170 nan 8.290 nan 0.000 0.479 4 P HA 0.179 nan 4.420 nan 0.000 0.271 4 P C -0.488 177.085 177.300 0.455 0.000 1.216 4 P CA -0.029 63.240 63.100 0.280 0.000 0.771 4 P CB 1.099 32.929 31.700 0.216 0.000 0.864 5 R N 3.953 124.669 120.500 0.360 0.000 2.092 5 R HA -0.015 4.325 4.340 0.000 0.000 0.231 5 R C 0.587 177.005 176.300 0.196 0.000 1.119 5 R CA 1.510 57.751 56.100 0.235 0.000 0.970 5 R CB 0.114 30.460 30.300 0.078 0.000 0.864 5 R HN 0.480 nan 8.270 nan 0.000 0.440 6 R N -1.072 119.572 120.500 0.239 0.000 2.725 6 R HA 0.444 4.784 4.340 0.000 0.000 0.277 6 R C -1.366 175.136 176.300 0.337 0.000 0.987 6 R CA -0.668 55.538 56.100 0.176 0.000 0.901 6 R CB 2.056 32.410 30.300 0.090 0.000 1.207 6 R HN 0.110 nan 8.270 nan 0.000 0.463 7 F N -1.784 118.257 119.950 0.152 0.000 2.769 7 F HA 0.391 4.918 4.527 0.000 0.000 0.313 7 F C -1.710 174.182 175.800 0.153 0.000 1.146 7 F CA -1.396 56.686 58.000 0.137 0.000 0.934 7 F CB 0.993 40.070 39.000 0.128 0.000 1.283 7 F HN 0.210 nan 8.300 nan 0.000 0.443 8 N N 1.615 120.526 118.700 0.353 0.000 2.488 8 N HA 0.531 5.271 4.740 0.000 0.000 0.274 8 N C -0.475 175.215 175.510 0.301 0.000 1.111 8 N CA 0.212 53.416 53.050 0.256 0.000 0.974 8 N CB 1.682 40.320 38.487 0.252 0.000 1.089 8 N HN 0.901 nan 8.380 nan 0.000 0.465 9 T N 0.419 114.996 114.554 0.038 0.000 2.693 9 T HA 0.174 4.524 4.350 0.000 0.000 0.304 9 T C -1.701 172.606 174.700 -0.656 0.000 1.471 9 T CA -0.610 61.368 62.100 -0.203 0.000 0.993 9 T CB 0.098 68.936 68.868 -0.049 0.000 1.554 9 T HN 0.310 nan 8.240 nan 0.000 0.496 10 Y N 1.617 121.354 120.300 -0.938 0.000 2.402 10 Y HA 0.489 5.039 4.550 -0.000 0.000 0.333 10 Y C 0.374 176.027 175.900 -0.412 0.000 1.076 10 Y CA -0.590 57.080 58.100 -0.716 0.000 1.299 10 Y CB 0.324 38.517 38.460 -0.445 0.000 1.197 10 Y HN 0.723 nan 8.280 nan 0.000 0.517 11 C N 10.638 129.535 119.300 -0.672 0.000 2.223 11 C HA 0.418 4.878 4.460 0.000 0.000 0.324 11 C C -1.202 173.267 174.990 -0.870 0.000 1.196 11 C CA -2.431 56.339 59.018 -0.413 0.000 1.628 11 C CB -0.003 27.701 27.740 -0.060 0.000 2.229 11 C HN 0.827 nan 8.230 nan 0.000 0.486 12 P HA -0.136 nan 4.420 nan 0.000 0.229 12 P C 0.792 177.785 177.300 -0.512 0.000 1.150 12 P CA 1.520 64.251 63.100 -0.616 0.000 0.765 12 P CB -0.058 31.334 31.700 -0.513 0.000 0.783 13 H N -1.090 117.865 119.070 -0.192 0.000 2.337 13 H HA 0.102 4.658 4.556 0.000 0.000 0.311 13 H C 2.187 177.449 175.328 -0.110 0.000 1.054 13 H CA 0.662 56.649 56.048 -0.102 0.000 1.385 13 H CB -0.998 28.730 29.762 -0.056 0.000 1.437 13 H HN 0.153 nan 8.280 nan 0.000 0.553 14 C N 1.025 120.306 119.300 -0.032 0.000 2.437 14 C HA -0.043 4.417 4.460 0.000 0.000 0.283 14 C C 1.309 176.249 174.990 -0.084 0.000 1.424 14 C CA 0.390 59.378 59.018 -0.050 0.000 1.782 14 C CB -1.084 26.620 27.740 -0.060 0.000 1.833 14 C HN 0.671 nan 8.230 nan 0.000 0.532 15 N N 1.422 119.994 118.700 -0.213 0.000 2.776 15 N HA -0.157 4.583 4.740 0.000 0.000 0.249 15 N C -0.304 175.189 175.510 -0.028 0.000 1.111 15 N CA 1.536 54.496 53.050 -0.150 0.000 0.711 15 N CB -0.929 37.581 38.487 0.037 0.000 1.065 15 N HN 0.905 nan 8.380 nan 0.000 0.556 16 E N -1.636 118.447 120.200 -0.195 0.000 2.423 16 E HA 0.315 4.665 4.350 0.000 0.000 0.280 16 E C -1.290 175.359 176.600 0.083 0.000 1.030 16 E CA -0.850 55.614 56.400 0.107 0.000 0.812 16 E CB 0.559 30.318 29.700 0.098 0.000 1.313 16 E HN 0.112 nan 8.360 nan 0.000 0.456 17 H N 0.561 119.698 119.070 0.112 0.000 2.803 17 H HA 0.349 4.905 4.556 0.000 0.000 0.330 17 H C -0.526 174.855 175.328 0.088 0.000 1.057 17 H CA 0.650 56.769 56.048 0.119 0.000 1.458 17 H CB 0.902 30.750 29.762 0.143 0.000 1.470 17 H HN 0.372 nan 8.280 nan 0.000 0.560 18 Q N 0.867 120.764 119.800 0.162 0.000 2.534 18 Q HA 0.190 4.530 4.340 0.000 0.000 0.290 18 Q C -0.879 175.229 176.000 0.181 0.000 0.991 18 Q CA -0.954 54.923 55.803 0.123 0.000 0.783 18 Q CB 2.584 31.335 28.738 0.022 0.000 1.470 18 Q HN 0.703 nan 8.270 nan 0.000 0.406 19 E N 0.608 120.859 120.200 0.085 0.000 2.373 19 E HA 0.124 4.474 4.350 0.000 0.000 0.267 19 E C -1.160 175.441 176.600 0.001 0.000 1.032 19 E CA 0.203 56.646 56.400 0.072 0.000 0.889 19 E CB 0.532 30.250 29.700 0.031 0.000 0.984 19 E HN 0.391 nan 8.360 nan 0.000 0.425 20 H N 1.480 120.422 119.070 -0.213 0.000 2.797 20 H HA 0.319 4.875 4.556 0.000 0.000 0.372 20 H C -0.886 174.311 175.328 -0.218 0.000 1.168 20 H CA -0.768 55.144 56.048 -0.226 0.000 1.163 20 H CB 1.583 31.156 29.762 -0.315 0.000 1.778 20 H HN 0.459 nan 8.280 nan 0.000 0.551 21 E N 1.793 121.971 120.200 -0.036 0.000 2.187 21 E HA 0.423 4.773 4.350 0.000 0.000 0.268 21 E C -1.212 175.345 176.600 -0.072 0.000 0.896 21 E CA -0.780 55.586 56.400 -0.058 0.000 0.766 21 E CB 1.511 31.162 29.700 -0.082 0.000 1.142 21 E HN 0.311 nan 8.360 nan 0.000 0.408 22 V N 3.860 123.740 119.914 -0.057 0.000 2.481 22 V HA 0.418 4.538 4.120 0.000 0.000 0.286 22 V C 0.044 175.971 176.094 -0.278 0.000 1.042 22 V CA -0.372 61.868 62.300 -0.100 0.000 0.928 22 V CB 1.423 33.380 31.823 0.222 0.000 0.986 22 V HN 0.722 nan 8.190 nan 0.000 0.462 23 E N 2.753 122.803 120.200 -0.249 0.000 2.366 23 E HA 0.412 4.762 4.350 0.000 0.000 0.278 23 E C -1.201 175.345 176.600 -0.089 0.000 0.923 23 E CA -0.911 55.331 56.400 -0.264 0.000 0.761 23 E CB 2.123 31.695 29.700 -0.213 0.000 1.231 23 E HN 0.610 nan 8.360 nan 0.000 0.443 24 K N 1.551 121.954 120.400 0.005 0.000 2.350 24 K HA 0.199 4.519 4.320 0.000 0.000 0.279 24 K C -0.501 176.088 176.600 -0.018 0.000 1.027 24 K CA -0.412 55.905 56.287 0.050 0.000 0.969 24 K CB 1.195 33.761 32.500 0.111 0.000 0.954 24 K HN 0.237 nan 8.250 nan 0.000 0.474 25 V N 4.971 124.869 119.914 -0.026 0.000 2.425 25 V HA 0.004 4.124 4.120 0.000 0.000 0.276 25 V C 0.610 176.693 176.094 -0.018 0.000 1.017 25 V CA 0.194 62.477 62.300 -0.027 0.000 1.062 25 V CB -0.186 31.623 31.823 -0.022 0.000 0.997 25 V HN 0.625 nan 8.190 nan 0.000 0.476 26 R N 3.328 123.816 120.500 -0.019 0.000 2.390 26 R HA 0.339 4.679 4.340 0.000 0.000 0.291 26 R C 0.337 176.631 176.300 -0.009 0.000 1.070 26 R CA -0.324 55.767 56.100 -0.014 0.000 1.014 26 R CB 0.822 31.112 30.300 -0.017 0.000 1.007 26 R HN 0.693 nan 8.270 nan 0.000 0.466 27 S N 1.076 116.772 115.700 -0.006 0.000 2.537 27 S HA 0.110 4.580 4.470 0.000 0.000 0.286 27 S C 0.481 175.081 174.600 -0.001 0.000 1.299 27 S CA -0.508 57.691 58.200 -0.002 0.000 1.067 27 S CB 1.132 64.332 63.200 -0.000 0.000 0.864 27 S HN 0.721 nan 8.310 nan 0.000 0.494 28 G N 1.988 110.789 108.800 0.002 0.000 2.395 28 G HA2 0.398 4.358 3.960 0.000 0.000 0.283 28 G HA3 0.398 4.358 3.960 0.000 0.000 0.283 28 G C -0.163 174.739 174.900 0.004 0.000 1.178 28 G CA -0.690 44.411 45.100 0.002 0.000 0.837 28 G HN 0.655 nan 8.290 nan 0.000 0.518 29 R N 0.906 121.408 120.500 0.002 0.000 2.594 29 R HA 0.150 4.490 4.340 0.000 0.000 0.272 29 R C 0.568 176.872 176.300 0.006 0.000 1.074 29 R CA -0.094 56.008 56.100 0.003 0.000 1.105 29 R CB 0.461 30.762 30.300 0.000 0.000 1.008 29 R HN 0.618 nan 8.270 nan 0.000 0.472 30 Q N 0.082 119.886 119.800 0.007 0.000 2.318 30 Q HA 0.106 4.446 4.340 0.000 0.000 0.222 30 Q C 0.785 176.789 176.000 0.006 0.000 1.003 30 Q CA 0.047 55.856 55.803 0.009 0.000 0.936 30 Q CB 1.502 30.246 28.738 0.010 0.000 1.204 30 Q HN 0.811 nan 8.270 nan 0.000 0.524 31 T N -4.076 110.482 114.554 0.008 0.000 2.978 31 T HA 0.233 4.583 4.350 0.000 0.000 0.248 31 T C 1.171 175.870 174.700 -0.001 0.000 1.018 31 T CA 0.455 62.557 62.100 0.005 0.000 1.026 31 T CB 0.215 69.088 68.868 0.009 0.000 1.032 31 T HN 0.933 nan 8.240 nan 0.000 0.485 32 G N 1.681 110.481 108.800 -0.001 0.000 2.143 32 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 32 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 32 G C 0.479 175.369 174.900 -0.016 0.000 0.991 32 G CA 0.519 45.611 45.100 -0.014 0.000 0.689 32 G HN 0.553 nan 8.290 nan 0.000 0.522 33 M N -1.129 118.471 119.600 0.002 0.000 2.412 33 M HA 0.286 4.766 4.480 0.000 0.000 0.315 33 M C 0.745 177.065 176.300 0.034 0.000 1.092 33 M CA -0.199 55.105 55.300 0.008 0.000 0.974 33 M CB 0.598 33.205 32.600 0.011 0.000 1.437 33 M HN -0.011 nan 8.290 nan 0.000 0.524 34 K N -0.080 120.348 120.400 0.048 0.000 2.138 34 K HA 0.002 4.322 4.320 0.000 0.000 0.251 34 K C 0.320 177.004 176.600 0.139 0.000 1.015 34 K CA -0.101 56.249 56.287 0.104 0.000 0.917 34 K CB 0.367 32.934 32.500 0.110 0.000 1.021 34 K HN 0.199 nan 8.250 nan 0.000 0.485 35 W N 2.399 123.707 121.300 0.014 0.000 2.321 35 W HA -0.254 4.407 4.660 0.000 0.000 0.306 35 W C 1.450 177.986 176.519 0.028 0.000 1.217 35 W CA 1.341 58.697 57.345 0.019 0.000 1.257 35 W CB -0.188 29.288 29.460 0.026 0.000 1.145 35 W HN 0.628 nan 8.180 nan 0.000 0.509 36 I N 1.468 122.158 120.570 0.199 0.000 2.264 36 I HA -0.330 3.840 4.170 0.000 0.000 0.248 36 I C 1.975 177.958 176.117 -0.223 0.000 1.111 36 I CA 2.213 63.491 61.300 -0.037 0.000 1.382 36 I CB -0.751 37.377 38.000 0.215 0.000 1.060 36 I HN 0.012 nan 8.210 nan 0.000 0.418 37 D N 0.207 120.524 120.400 -0.139 0.000 2.144 37 D HA -0.177 4.463 4.640 0.000 0.000 0.199 37 D C 2.250 178.386 176.300 -0.273 0.000 0.984 37 D CA 1.158 55.050 54.000 -0.180 0.000 0.834 37 D CB -0.199 40.546 40.800 -0.092 0.000 0.955 37 D HN 0.461 nan 8.370 nan 0.000 0.465 38 R N 0.470 120.794 120.500 -0.293 0.000 2.148 38 R HA -0.029 4.311 4.340 0.000 0.000 0.223 38 R C 2.300 178.344 176.300 -0.426 0.000 1.088 38 R CA 0.455 56.373 56.100 -0.303 0.000 0.985 38 R CB -0.095 30.062 30.300 -0.237 0.000 0.880 38 R HN 0.235 nan 8.270 nan 0.000 0.451 39 Q N 1.033 120.450 119.800 -0.638 0.000 2.187 39 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 39 Q C 2.138 177.775 176.000 -0.604 0.000 0.957 39 Q CA 0.995 56.438 55.803 -0.600 0.000 0.857 39 Q CB 0.172 28.421 28.738 -0.814 0.000 0.929 39 Q HN 0.182 nan 8.270 nan 0.000 0.453 40 R N 0.450 120.390 120.500 -0.935 0.000 2.073 40 R HA -0.165 4.175 4.340 0.000 0.000 0.234 40 R C 1.769 177.638 176.300 -0.718 0.000 1.134 40 R CA 1.916 57.122 56.100 -1.490 0.000 0.952 40 R CB 0.013 29.635 30.300 -1.130 0.000 0.850 40 R HN 0.289 nan 8.270 nan 0.000 0.433 41 E N -0.286 119.646 120.200 -0.448 0.000 2.047 41 E HA -0.147 4.204 4.350 0.000 0.000 0.191 41 E C 2.264 178.737 176.600 -0.211 0.000 0.987 41 E CA 0.932 57.170 56.400 -0.270 0.000 0.799 41 E CB -0.017 29.563 29.700 -0.201 0.000 0.752 41 E HN 0.282 nan 8.360 nan 0.000 0.449 42 R N 0.573 120.944 120.500 -0.216 0.000 2.081 42 R HA -0.083 4.257 4.340 0.000 0.000 0.235 42 R C 1.199 177.444 176.300 -0.092 0.000 1.131 42 R CA 1.280 57.298 56.100 -0.136 0.000 0.960 42 R CB -0.048 30.174 30.300 -0.131 0.000 0.856 42 R HN 0.099 nan 8.270 nan 0.000 0.436 43 N N -0.372 118.268 118.700 -0.099 0.000 2.322 43 N HA 0.043 4.783 4.740 0.000 0.000 0.194 43 N C -0.760 174.774 175.510 0.039 0.000 1.126 43 N CA 0.273 53.334 53.050 0.018 0.000 0.845 43 N CB 0.998 39.584 38.487 0.165 0.000 0.976 43 N HN -0.079 nan 8.380 nan 0.000 0.475 44 S N -0.498 115.170 115.700 -0.052 0.000 2.437 44 S HA 0.775 5.245 4.470 0.000 0.000 0.305 44 S C 0.644 175.228 174.600 -0.026 0.000 1.109 44 S CA -0.657 57.529 58.200 -0.023 0.000 1.099 44 S CB 1.926 65.073 63.200 -0.089 0.000 1.004 44 S HN 0.395 nan 8.310 nan 0.000 0.475 45 G N 2.113 110.912 108.800 -0.001 0.000 3.319 45 G HA2 0.442 4.402 3.960 0.000 0.000 0.158 45 G HA3 0.442 4.402 3.960 0.000 0.000 0.158 45 G C -0.935 173.966 174.900 0.001 0.000 1.205 45 G CA -0.649 44.447 45.100 -0.007 0.000 1.252 45 G HN 0.594 nan 8.290 nan 0.000 0.668 46 I N 2.330 122.902 120.570 0.002 0.000 2.496 46 I HA 0.446 4.616 4.170 0.000 0.000 0.285 46 I C 1.155 177.277 176.117 0.009 0.000 1.080 46 I CA 1.201 62.503 61.300 0.004 0.000 1.404 46 I CB 0.537 38.538 38.000 0.002 0.000 1.403 46 I HN 1.151 nan 8.210 nan 0.000 0.539 47 G N 5.495 114.300 108.800 0.009 0.000 2.584 47 G HA2 -0.288 3.672 3.960 0.000 0.000 0.229 47 G HA3 -0.288 3.672 3.960 0.000 0.000 0.229 47 G C -0.332 174.578 174.900 0.017 0.000 1.320 47 G CA -0.391 44.716 45.100 0.011 0.000 0.891 47 G HN 0.765 nan 8.290 nan 0.000 0.573 48 N N 0.822 119.532 118.700 0.018 0.000 2.479 48 N HA 0.396 5.136 4.740 0.000 0.000 0.257 48 N C 0.040 175.571 175.510 0.036 0.000 1.232 48 N CA 0.473 53.537 53.050 0.023 0.000 0.920 48 N CB 0.496 38.992 38.487 0.015 0.000 1.105 48 N HN 0.428 nan 8.380 nan 0.000 0.444 49 D N 2.352 122.785 120.400 0.055 0.000 2.772 49 D HA 0.216 4.856 4.640 0.000 0.000 0.272 49 D C 1.180 177.527 176.300 0.077 0.000 1.314 49 D CA 0.140 54.198 54.000 0.096 0.000 0.835 49 D CB -0.203 40.691 40.800 0.156 0.000 1.080 49 D HN 0.772 nan 8.370 nan 0.000 0.482 50 G N 3.194 112.003 108.800 0.015 0.000 2.634 50 G HA2 -0.464 3.496 3.960 0.000 0.000 0.309 50 G HA3 -0.464 3.496 3.960 0.000 0.000 0.309 50 G C 1.241 176.077 174.900 -0.107 0.000 1.265 50 G CA 0.983 46.055 45.100 -0.047 0.000 0.998 50 G HN 0.431 nan 8.290 nan 0.000 0.551 51 K N -0.143 120.106 120.400 -0.252 0.000 2.160 51 K HA 0.003 4.323 4.320 0.000 0.000 0.206 51 K C 2.191 178.600 176.600 -0.318 0.000 1.047 51 K CA 2.369 58.450 56.287 -0.343 0.000 0.930 51 K CB -0.354 31.834 32.500 -0.519 0.000 0.720 51 K HN 0.454 nan 8.250 nan 0.000 0.450 52 F N 1.361 121.304 119.950 -0.013 0.000 2.816 52 F HA 0.087 4.614 4.527 0.000 0.000 0.302 52 F C 1.388 177.178 175.800 -0.016 0.000 1.178 52 F CA -0.142 57.846 58.000 -0.020 0.000 1.421 52 F CB 0.399 39.378 39.000 -0.035 0.000 1.114 52 F HN 0.017 nan 8.300 nan 0.000 0.573 53 S N -1.126 114.627 115.700 0.090 0.000 2.559 53 S HA 0.127 4.597 4.470 0.000 0.000 0.226 53 S C 0.786 175.404 174.600 0.031 0.000 1.000 53 S CA -0.347 57.889 58.200 0.059 0.000 0.948 53 S CB 0.223 63.447 63.200 0.039 0.000 0.870 53 S HN 0.137 nan 8.310 nan 0.000 0.497 54 K N 1.627 122.036 120.400 0.016 0.000 2.118 54 K HA 0.466 4.786 4.320 0.000 0.000 0.240 54 K C -0.176 176.437 176.600 0.021 0.000 1.035 54 K CA -0.318 55.972 56.287 0.005 0.000 0.899 54 K CB 0.786 33.277 32.500 -0.015 0.000 1.085 54 K HN 0.108 nan 8.250 nan 0.000 0.498 55 V N -1.903 118.020 119.914 0.014 0.000 3.007 55 V HA 0.369 4.490 4.120 0.000 0.000 0.311 55 V C -2.603 173.499 176.094 0.014 0.000 1.120 55 V CA -2.407 59.904 62.300 0.018 0.000 0.980 55 V CB 0.772 32.604 31.823 0.015 0.000 1.033 55 V HN 0.632 nan 8.190 nan 0.000 0.429 56 P HA 0.136 nan 4.420 nan 0.000 0.258 56 P C 0.711 178.017 177.300 0.009 0.000 1.136 56 P CA 1.447 64.555 63.100 0.013 0.000 0.761 56 P CB -0.133 31.574 31.700 0.013 0.000 0.724 57 G N 2.324 111.129 108.800 0.008 0.000 2.447 57 G HA2 0.414 4.374 3.960 0.000 0.000 0.269 57 G HA3 0.414 4.374 3.960 0.000 0.000 0.269 57 G C 0.631 175.534 174.900 0.004 0.000 1.455 57 G CA -0.101 45.002 45.100 0.005 0.000 1.061 57 G HN 0.669 nan 8.290 nan 0.000 0.545 58 G N -1.903 106.898 108.800 0.003 0.000 2.574 58 G HA2 0.519 4.479 3.960 0.000 0.000 0.248 58 G HA3 0.519 4.479 3.960 0.000 0.000 0.248 58 G C -1.004 173.896 174.900 0.001 0.000 1.422 58 G CA -0.367 44.734 45.100 0.002 0.000 1.051 58 G HN 0.469 nan 8.290 nan 0.000 0.560 59 D N -0.964 119.436 120.400 -0.000 0.000 2.645 59 D HA 0.422 5.062 4.640 0.000 0.000 0.228 59 D C -0.739 175.559 176.300 -0.003 0.000 1.148 59 D CA -0.556 53.443 54.000 -0.002 0.000 0.860 59 D CB 2.670 43.468 40.800 -0.004 0.000 1.548 59 D HN 0.099 nan 8.370 nan 0.000 0.460 60 K N 1.524 121.921 120.400 -0.004 0.000 2.144 60 K HA 0.332 4.652 4.320 0.000 0.000 0.270 60 K C -1.358 175.238 176.600 -0.006 0.000 1.005 60 K CA -1.422 54.862 56.287 -0.004 0.000 0.932 60 K CB 0.788 33.285 32.500 -0.005 0.000 1.021 60 K HN 0.053 nan 8.250 nan 0.000 0.462 61 P HA -0.097 nan 4.420 nan 0.000 0.216 61 P C -0.455 176.840 177.300 -0.009 0.000 1.150 61 P CA 1.139 64.236 63.100 -0.005 0.000 0.837 61 P CB 0.279 31.979 31.700 -0.001 0.000 0.786 62 T N 0.589 115.137 114.554 -0.010 0.000 2.900 62 T HA 0.382 4.732 4.350 0.000 0.000 0.295 62 T C -0.228 174.455 174.700 -0.028 0.000 1.044 62 T CA -0.795 61.294 62.100 -0.019 0.000 0.995 62 T CB 2.425 71.285 68.868 -0.013 0.000 1.072 62 T HN -0.144 nan 8.240 nan 0.000 0.473 63 K N 1.724 122.096 120.400 -0.048 0.000 2.185 63 K HA 0.547 4.867 4.320 0.000 0.000 0.240 63 K C -0.156 176.385 176.600 -0.099 0.000 0.983 63 K CA -0.871 55.380 56.287 -0.060 0.000 0.873 63 K CB 1.833 34.296 32.500 -0.061 0.000 1.118 63 K HN 0.444 nan 8.250 nan 0.000 0.441 64 K N 0.875 121.213 120.400 -0.104 0.000 2.098 64 K HA 0.207 4.527 4.320 0.000 0.000 0.257 64 K C -0.280 176.162 176.600 -0.263 0.000 0.999 64 K CA -0.365 55.822 56.287 -0.166 0.000 0.924 64 K CB 0.633 33.080 32.500 -0.088 0.000 1.028 64 K HN 0.457 nan 8.250 nan 0.000 0.466 65 T N 1.317 115.578 114.554 -0.488 0.000 2.902 65 T HA -0.038 4.312 4.350 0.000 0.000 0.301 65 T C -0.158 174.370 174.700 -0.286 0.000 1.012 65 T CA 0.074 61.833 62.100 -0.568 0.000 1.151 65 T CB 0.184 68.341 68.868 -1.184 0.000 0.946 65 T HN 0.441 nan 8.240 nan 0.000 0.542 66 D N 3.526 123.810 120.400 -0.193 0.000 2.432 66 D HA 0.417 5.057 4.640 0.000 0.000 0.265 66 D C -0.688 175.561 176.300 -0.084 0.000 1.160 66 D CA -0.445 53.498 54.000 -0.096 0.000 0.911 66 D CB -0.075 40.684 40.800 -0.068 0.000 1.052 66 D HN 0.409 nan 8.370 nan 0.000 0.508 67 L N 1.662 122.832 121.223 -0.088 0.000 2.333 67 L HA 0.584 4.924 4.340 0.000 0.000 0.263 67 L C 0.296 177.025 176.870 -0.235 0.000 1.014 67 L CA -1.089 53.648 54.840 -0.171 0.000 0.820 67 L CB 2.281 44.170 42.059 -0.283 0.000 1.352 67 L HN -0.066 nan 8.230 nan 0.000 0.421 68 K N 0.938 121.154 120.400 -0.307 0.000 2.207 68 K HA 0.538 4.858 4.320 0.000 0.000 0.255 68 K C -1.767 174.565 176.600 -0.447 0.000 0.941 68 K CA -0.629 55.513 56.287 -0.242 0.000 0.825 68 K CB 1.865 34.291 32.500 -0.123 0.000 1.119 68 K HN 0.321 nan 8.250 nan 0.000 0.430 69 Y N 1.663 121.864 120.300 -0.166 0.000 2.345 69 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 69 Y C 0.048 175.927 175.900 -0.036 0.000 0.959 69 Y CA -0.791 57.202 58.100 -0.179 0.000 1.204 69 Y CB 1.287 39.428 38.460 -0.532 0.000 1.135 69 Y HN 0.207 nan 8.280 nan 0.000 0.477 70 R N 2.103 122.658 120.500 0.092 0.000 2.255 70 R HA 0.341 4.681 4.340 0.000 0.000 0.326 70 R C -0.658 175.515 176.300 -0.212 0.000 0.986 70 R CA -0.640 55.460 56.100 0.001 0.000 0.847 70 R CB 1.292 31.560 30.300 -0.054 0.000 1.111 70 R HN 0.767 nan 8.270 nan 0.000 0.452 71 C N 3.026 122.112 119.300 -0.358 0.000 2.648 71 C HA 0.132 4.592 4.460 0.000 0.000 0.419 71 C C 2.000 176.777 174.990 -0.354 0.000 1.352 71 C CA -0.102 58.495 59.018 -0.703 0.000 1.816 71 C CB -0.343 27.175 27.740 -0.369 0.000 2.598 71 C HN 1.013 nan 8.230 nan 0.000 0.598 72 G N 2.952 111.554 108.800 -0.330 0.000 2.598 72 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 72 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 72 G C 1.346 176.179 174.900 -0.112 0.000 1.131 72 G CA 0.944 45.946 45.100 -0.162 0.000 0.785 72 G HN 0.917 nan 8.290 nan 0.000 0.539 73 E N -0.973 119.156 120.200 -0.118 0.000 2.367 73 E HA -0.014 4.336 4.350 0.000 0.000 0.204 73 E C 2.146 178.707 176.600 -0.065 0.000 0.840 73 E CA 0.599 56.955 56.400 -0.073 0.000 1.051 73 E CB 0.143 29.811 29.700 -0.053 0.000 1.051 73 E HN 0.385 nan 8.360 nan 0.000 0.509 74 C N -1.187 118.069 119.300 -0.074 0.000 2.799 74 C HA 0.602 5.062 4.460 0.000 0.000 0.267 74 C C 1.788 176.739 174.990 -0.064 0.000 1.257 74 C CA 0.300 59.284 59.018 -0.057 0.000 1.702 74 C CB -0.378 27.339 27.740 -0.039 0.000 1.934 74 C HN 0.546 nan 8.230 nan 0.000 0.594 75 G N 1.257 110.012 108.800 -0.076 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 0.042 174.908 174.900 -0.057 0.000 0.975 75 G CA 0.721 45.779 45.100 -0.069 0.000 0.644 75 G HN 0.729 nan 8.290 nan 0.000 0.537 76 K N 0.564 120.934 120.400 -0.049 0.000 2.118 76 K HA 0.711 5.031 4.320 0.000 0.000 0.264 76 K C 0.393 177.053 176.600 0.100 0.000 1.000 76 K CA 0.109 56.374 56.287 -0.038 0.000 0.929 76 K CB 1.572 33.945 32.500 -0.213 0.000 1.021 76 K HN 0.465 nan 8.250 nan 0.000 0.463 77 A N 2.044 124.942 122.820 0.130 0.000 2.322 77 A HA 0.543 4.863 4.320 0.000 0.000 0.327 77 A C -0.975 176.823 177.584 0.358 0.000 1.134 77 A CA -0.688 51.471 52.037 0.203 0.000 0.831 77 A CB 0.794 19.840 19.000 0.077 0.000 1.288 77 A HN 0.941 nan 8.150 nan 0.000 0.472 78 H N -0.559 118.676 119.070 0.275 0.000 2.946 78 H HA 0.752 5.308 4.556 0.000 0.000 0.365 78 H C -1.895 173.599 175.328 0.277 0.000 1.197 78 H CA -1.023 55.165 56.048 0.233 0.000 1.131 78 H CB 0.852 30.676 29.762 0.103 0.000 1.849 78 H HN 0.508 nan 8.280 nan 0.000 0.555 79 L N 1.269 122.652 121.223 0.266 0.000 2.330 79 L HA 0.643 4.983 4.340 0.000 0.000 0.271 79 L C 0.284 177.318 176.870 0.274 0.000 1.013 79 L CA -0.870 54.117 54.840 0.246 0.000 0.816 79 L CB 1.937 44.099 42.059 0.172 0.000 1.287 79 L HN 0.498 nan 8.230 nan 0.000 0.435 80 R N 0.170 120.852 120.500 0.304 0.000 2.912 80 R HA 0.427 4.767 4.340 0.000 0.000 0.262 80 R C -0.933 175.500 176.300 0.221 0.000 1.057 80 R CA -1.028 55.208 56.100 0.226 0.000 0.981 80 R CB 1.965 32.356 30.300 0.151 0.000 1.201 80 R HN 0.546 nan 8.270 nan 0.000 0.484 81 E N -0.046 120.263 120.200 0.182 0.000 2.422 81 E HA 0.120 4.470 4.350 0.000 0.000 0.260 81 E C 0.063 176.806 176.600 0.238 0.000 1.108 81 E CA 0.068 56.569 56.400 0.169 0.000 0.943 81 E CB 0.710 30.497 29.700 0.145 0.000 0.961 81 E HN 0.614 nan 8.360 nan 0.000 0.443 82 G N 0.869 109.771 108.800 0.170 0.000 2.552 82 G HA2 0.533 4.493 3.960 0.000 0.000 0.324 82 G HA3 0.533 4.493 3.960 0.000 0.000 0.324 82 G C -1.632 173.397 174.900 0.215 0.000 1.217 82 G CA -0.795 44.368 45.100 0.107 0.000 0.989 82 G HN 0.618 nan 8.290 nan 0.000 0.490 83 W N -0.568 120.754 121.300 0.037 0.000 3.022 83 W HA 0.708 5.368 4.660 0.000 0.000 0.335 83 W C -0.223 176.302 176.519 0.010 0.000 1.133 83 W CA -1.585 55.772 57.345 0.020 0.000 1.219 83 W CB 1.078 30.547 29.460 0.015 0.000 1.409 83 W HN 0.474 nan 8.180 nan 0.000 0.507 84 R N 2.373 122.918 120.500 0.076 0.000 2.538 84 R HA 0.434 4.774 4.340 0.000 0.000 0.282 84 R C -0.366 175.936 176.300 0.003 0.000 1.009 84 R CA 0.629 56.725 56.100 -0.006 0.000 1.063 84 R CB 0.387 30.714 30.300 0.045 0.000 0.945 84 R HN 0.654 nan 8.270 nan 0.000 0.414 85 A N 1.780 124.541 122.820 -0.097 0.000 2.456 85 A HA 0.425 4.745 4.320 0.000 0.000 0.288 85 A C 0.778 178.324 177.584 -0.063 0.000 1.042 85 A CA -0.417 51.586 52.037 -0.056 0.000 0.738 85 A CB 1.612 20.519 19.000 -0.156 0.000 1.266 85 A HN 0.774 nan 8.150 nan 0.000 0.407 86 G N 1.009 109.796 108.800 -0.021 0.000 2.440 86 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 86 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 86 G C 0.830 175.705 174.900 -0.041 0.000 1.154 86 G CA 1.169 46.253 45.100 -0.026 0.000 0.767 86 G HN 0.779 nan 8.290 nan 0.000 0.552 87 R N -1.571 118.902 120.500 -0.044 0.000 2.740 87 R HA 0.606 4.946 4.340 0.000 0.000 0.273 87 R C -2.213 174.034 176.300 -0.089 0.000 0.998 87 R CA -0.852 55.213 56.100 -0.059 0.000 0.900 87 R CB 1.779 32.056 30.300 -0.038 0.000 1.223 87 R HN 0.110 nan 8.270 nan 0.000 0.466 88 L N 2.379 123.521 121.223 -0.135 0.000 2.457 88 L HA 0.411 4.751 4.340 0.000 0.000 0.266 88 L C -1.456 175.232 176.870 -0.305 0.000 0.979 88 L CA -0.011 54.690 54.840 -0.231 0.000 0.857 88 L CB 1.740 43.608 42.059 -0.317 0.000 1.213 88 L HN 0.602 nan 8.230 nan 0.000 0.418 89 E N 4.554 124.602 120.200 -0.254 0.000 2.158 89 E HA 0.412 4.762 4.350 0.000 0.000 0.271 89 E C -1.222 175.251 176.600 -0.212 0.000 0.911 89 E CA -0.608 55.687 56.400 -0.174 0.000 0.767 89 E CB 1.579 31.252 29.700 -0.044 0.000 1.120 89 E HN 0.326 nan 8.360 nan 0.000 0.405 90 F N 1.517 121.489 119.950 0.037 0.000 2.399 90 F HA 0.129 4.656 4.527 0.000 0.000 0.342 90 F C 0.977 176.805 175.800 0.047 0.000 1.106 90 F CA -0.394 57.637 58.000 0.051 0.000 1.196 90 F CB 0.687 39.715 39.000 0.046 0.000 1.163 90 F HN 0.208 nan 8.300 nan 0.000 0.547 91 Q N 3.355 123.298 119.800 0.238 0.000 2.360 91 Q HA 0.339 4.679 4.340 0.000 0.000 0.254 91 Q C -0.559 175.532 176.000 0.151 0.000 0.975 91 Q CA -0.393 55.500 55.803 0.151 0.000 0.912 91 Q CB 1.048 29.852 28.738 0.110 0.000 1.212 91 Q HN 0.701 nan 8.270 nan 0.000 0.452 92 E N 0.000 120.270 120.200 0.117 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.451 56.400 0.085 0.000 0.976 92 E CB 0.000 29.747 29.700 0.077 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440