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 3cxc_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 Q N 1.539 121.335 119.800 -0.007 0.000 2.205 2 Q HA 0.806 5.146 4.340 0.000 0.000 0.249 2 Q C -1.373 174.604 176.000 -0.037 0.000 0.948 2 Q CA -0.441 55.344 55.803 -0.029 0.000 0.895 2 Q CB 2.491 31.229 28.738 -0.001 0.000 1.249 2 Q HN 0.866 nan 8.270 nan 0.000 0.458 3 M N 2.467 122.024 119.600 -0.071 0.000 2.284 3 M HA 0.321 4.801 4.480 0.000 0.000 0.281 3 M C -2.715 173.658 176.300 0.121 0.000 1.083 3 M CA -1.663 53.625 55.300 -0.021 0.000 0.965 3 M CB 2.654 35.167 32.600 -0.145 0.000 1.717 3 M HN 0.197 nan 8.290 nan 0.000 0.479 4 P HA 0.058 nan 4.420 nan 0.000 0.268 4 P C -0.580 176.995 177.300 0.459 0.000 1.205 4 P CA 0.137 63.422 63.100 0.307 0.000 0.771 4 P CB 0.860 32.744 31.700 0.308 0.000 0.858 5 R N 3.322 124.046 120.500 0.373 0.000 2.189 5 R HA 0.021 4.361 4.340 0.000 0.000 0.218 5 R C 0.580 176.987 176.300 0.178 0.000 1.074 5 R CA 1.257 57.541 56.100 0.307 0.000 0.991 5 R CB 0.159 30.552 30.300 0.157 0.000 0.883 5 R HN 0.473 nan 8.270 nan 0.000 0.457 6 R N -0.929 119.688 120.500 0.195 0.000 2.698 6 R HA 0.411 4.751 4.340 0.000 0.000 0.275 6 R C -1.526 174.904 176.300 0.216 0.000 1.001 6 R CA -0.668 55.476 56.100 0.073 0.000 0.896 6 R CB 1.987 32.320 30.300 0.054 0.000 1.218 6 R HN 0.082 nan 8.270 nan 0.000 0.462 7 F N -1.727 118.327 119.950 0.173 0.000 2.829 7 F HA 0.385 4.912 4.527 0.000 0.000 0.319 7 F C -1.654 174.261 175.800 0.192 0.000 1.153 7 F CA -1.412 56.684 58.000 0.160 0.000 0.912 7 F CB 0.621 39.712 39.000 0.152 0.000 1.292 7 F HN 0.226 nan 8.300 nan 0.000 0.447 8 N N 0.880 119.887 118.700 0.511 0.000 2.503 8 N HA 0.591 5.331 4.740 0.000 0.000 0.267 8 N C -0.485 175.359 175.510 0.557 0.000 1.214 8 N CA 0.367 53.674 53.050 0.429 0.000 0.959 8 N CB 1.579 40.268 38.487 0.338 0.000 1.142 8 N HN 0.915 nan 8.380 nan 0.000 0.455 9 T N -0.172 114.599 114.554 0.362 0.000 2.913 9 T HA 0.052 4.402 4.350 0.000 0.000 0.341 9 T C -1.622 172.850 174.700 -0.381 0.000 1.855 9 T CA -0.716 61.417 62.100 0.056 0.000 1.049 9 T CB -0.268 68.735 68.868 0.224 0.000 1.769 9 T HN 0.326 nan 8.240 nan 0.000 0.511 10 Y N 2.225 122.006 120.300 -0.865 0.000 2.717 10 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 10 Y C 0.661 176.303 175.900 -0.429 0.000 1.217 10 Y CA 0.210 57.921 58.100 -0.649 0.000 1.506 10 Y CB 0.273 38.461 38.460 -0.454 0.000 1.268 10 Y HN 0.748 nan 8.280 nan 0.000 0.561 11 C N 10.744 129.656 119.300 -0.646 0.000 2.264 11 C HA 0.403 4.863 4.460 0.000 0.000 0.322 11 C C -1.039 173.457 174.990 -0.823 0.000 1.210 11 C CA -2.370 56.411 59.018 -0.395 0.000 1.539 11 C CB -0.042 27.667 27.740 -0.052 0.000 2.167 11 C HN 0.829 nan 8.230 nan 0.000 0.463 12 P HA -0.200 nan 4.420 nan 0.000 0.218 12 P C 0.976 178.026 177.300 -0.416 0.000 1.146 12 P CA 1.783 64.578 63.100 -0.508 0.000 0.813 12 P CB 0.017 31.442 31.700 -0.458 0.000 0.778 13 H N -0.648 118.317 119.070 -0.175 0.000 2.266 13 H HA 0.007 4.563 4.556 0.000 0.000 0.308 13 H C 2.522 177.775 175.328 -0.124 0.000 1.057 13 H CA 0.828 56.817 56.048 -0.099 0.000 1.330 13 H CB -1.282 28.445 29.762 -0.057 0.000 1.400 13 H HN 0.153 nan 8.280 nan 0.000 0.503 14 C N 0.790 120.071 119.300 -0.031 0.000 2.403 14 C HA -0.149 4.311 4.460 0.000 0.000 0.277 14 C C 1.479 176.391 174.990 -0.131 0.000 1.248 14 C CA 1.196 60.165 59.018 -0.081 0.000 1.762 14 C CB -1.041 26.634 27.740 -0.109 0.000 2.014 14 C HN 0.732 nan 8.230 nan 0.000 0.486 15 N N 1.052 119.569 118.700 -0.305 0.000 2.815 15 N HA -0.166 4.574 4.740 0.000 0.000 0.249 15 N C -0.441 175.001 175.510 -0.113 0.000 1.114 15 N CA 1.503 54.401 53.050 -0.253 0.000 0.717 15 N CB -1.143 37.343 38.487 -0.001 0.000 1.074 15 N HN 0.919 nan 8.380 nan 0.000 0.555 16 E N -1.304 118.740 120.200 -0.259 0.000 2.380 16 E HA 0.243 4.593 4.350 0.000 0.000 0.281 16 E C -1.244 175.363 176.600 0.012 0.000 0.999 16 E CA -0.808 55.611 56.400 0.031 0.000 0.800 16 E CB 0.498 30.228 29.700 0.051 0.000 1.228 16 E HN 0.168 nan 8.360 nan 0.000 0.436 17 H N 1.092 120.216 119.070 0.090 0.000 2.972 17 H HA 0.240 4.796 4.556 0.000 0.000 0.343 17 H C -0.327 175.052 175.328 0.085 0.000 1.054 17 H CA 1.184 57.306 56.048 0.124 0.000 1.412 17 H CB 0.784 30.636 29.762 0.150 0.000 1.385 17 H HN 0.441 nan 8.280 nan 0.000 0.600 18 Q N 0.526 120.439 119.800 0.189 0.000 2.738 18 Q HA 0.147 4.487 4.340 0.000 0.000 0.301 18 Q C -1.082 174.989 176.000 0.118 0.000 0.901 18 Q CA -0.920 54.938 55.803 0.092 0.000 0.756 18 Q CB 2.060 30.768 28.738 -0.050 0.000 1.463 18 Q HN 0.692 nan 8.270 nan 0.000 0.432 19 E N 1.097 121.311 120.200 0.023 0.000 2.223 19 E HA 0.157 4.507 4.350 0.000 0.000 0.282 19 E C -1.178 175.355 176.600 -0.111 0.000 1.046 19 E CA 0.053 56.470 56.400 0.027 0.000 0.857 19 E CB 0.467 30.177 29.700 0.018 0.000 1.055 19 E HN 0.394 nan 8.360 nan 0.000 0.409 20 H N 2.222 121.202 119.070 -0.151 0.000 2.567 20 H HA 0.301 4.857 4.556 0.000 0.000 0.345 20 H C -0.539 174.646 175.328 -0.239 0.000 1.169 20 H CA -0.673 55.282 56.048 -0.155 0.000 1.227 20 H CB 1.377 31.076 29.762 -0.106 0.000 1.607 20 H HN 0.441 nan 8.280 nan 0.000 0.534 21 E N 1.904 122.090 120.200 -0.024 0.000 2.191 21 E HA 0.326 4.676 4.350 0.000 0.000 0.263 21 E C -1.212 175.343 176.600 -0.075 0.000 0.881 21 E CA -0.747 55.610 56.400 -0.072 0.000 0.757 21 E CB 1.408 31.068 29.700 -0.066 0.000 1.147 21 E HN 0.318 nan 8.360 nan 0.000 0.414 22 V N 4.226 124.095 119.914 -0.075 0.000 2.498 22 V HA 0.312 4.432 4.120 0.000 0.000 0.279 22 V C 0.180 176.110 176.094 -0.273 0.000 1.048 22 V CA -0.138 62.103 62.300 -0.098 0.000 0.967 22 V CB 1.229 33.185 31.823 0.222 0.000 0.988 22 V HN 0.698 nan 8.190 nan 0.000 0.473 23 E N 3.561 123.595 120.200 -0.277 0.000 2.340 23 E HA 0.419 4.769 4.350 0.000 0.000 0.273 23 E C -1.108 175.382 176.600 -0.183 0.000 0.891 23 E CA -0.946 55.264 56.400 -0.318 0.000 0.757 23 E CB 1.926 31.487 29.700 -0.232 0.000 1.231 23 E HN 0.584 nan 8.360 nan 0.000 0.439 24 K N 2.190 122.509 120.400 -0.135 0.000 2.349 24 K HA 0.190 4.510 4.320 0.000 0.000 0.288 24 K C -0.497 176.064 176.600 -0.065 0.000 1.058 24 K CA -0.446 55.819 56.287 -0.036 0.000 0.953 24 K CB 1.201 33.720 32.500 0.031 0.000 0.997 24 K HN 0.296 nan 8.250 nan 0.000 0.477 25 V N 5.007 124.884 119.914 -0.063 0.000 2.509 25 V HA -0.065 4.055 4.120 0.000 0.000 0.297 25 V C 0.705 176.775 176.094 -0.039 0.000 1.014 25 V CA 0.385 62.653 62.300 -0.053 0.000 1.127 25 V CB -0.345 31.451 31.823 -0.044 0.000 0.925 25 V HN 0.649 nan 8.190 nan 0.000 0.480 26 R N 3.327 123.804 120.500 -0.038 0.000 2.349 26 R HA 0.387 4.727 4.340 0.000 0.000 0.299 26 R C 0.230 176.517 176.300 -0.022 0.000 1.027 26 R CA -0.381 55.702 56.100 -0.030 0.000 0.958 26 R CB 0.931 31.212 30.300 -0.032 0.000 1.047 26 R HN 0.702 nan 8.270 nan 0.000 0.468 27 S N 1.123 116.814 115.700 -0.016 0.000 2.533 27 S HA 0.121 4.591 4.470 0.000 0.000 0.282 27 S C 0.557 175.151 174.600 -0.009 0.000 1.304 27 S CA -0.514 57.680 58.200 -0.010 0.000 1.063 27 S CB 1.133 64.328 63.200 -0.008 0.000 0.881 27 S HN 0.722 nan 8.310 nan 0.000 0.493 28 G N 1.921 110.718 108.800 -0.005 0.000 2.539 28 G HA2 0.377 4.337 3.960 0.000 0.000 0.258 28 G HA3 0.377 4.337 3.960 0.000 0.000 0.258 28 G C -0.177 174.722 174.900 -0.002 0.000 1.202 28 G CA -0.603 44.495 45.100 -0.003 0.000 0.851 28 G HN 0.631 nan 8.290 nan 0.000 0.556 29 R N -0.039 120.460 120.500 -0.002 0.000 2.500 29 R HA 0.232 4.572 4.340 0.000 0.000 0.277 29 R C 0.209 176.509 176.300 0.000 0.000 1.026 29 R CA -0.419 55.679 56.100 -0.002 0.000 1.058 29 R CB 0.705 31.002 30.300 -0.005 0.000 1.078 29 R HN 0.594 nan 8.270 nan 0.000 0.509 30 Q N 0.308 120.108 119.800 -0.000 0.000 2.299 30 Q HA 0.089 4.429 4.340 0.000 0.000 0.246 30 Q C 0.845 176.844 176.000 -0.002 0.000 0.935 30 Q CA -0.023 55.781 55.803 0.001 0.000 0.887 30 Q CB 1.704 30.443 28.738 0.001 0.000 1.223 30 Q HN 0.783 nan 8.270 nan 0.000 0.439 31 T N -2.458 112.097 114.554 0.000 0.000 3.035 31 T HA 0.120 4.470 4.350 0.000 0.000 0.259 31 T C 1.241 175.934 174.700 -0.010 0.000 1.078 31 T CA 0.437 62.535 62.100 -0.003 0.000 1.132 31 T CB -0.024 68.846 68.868 0.003 0.000 0.900 31 T HN 0.950 nan 8.240 nan 0.000 0.480 32 G N 1.438 110.230 108.800 -0.013 0.000 2.176 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 32 G C 0.421 175.301 174.900 -0.033 0.000 1.024 32 G CA 0.520 45.603 45.100 -0.028 0.000 0.755 32 G HN 0.562 nan 8.290 nan 0.000 0.507 33 M N -1.560 118.030 119.600 -0.016 0.000 2.289 33 M HA 0.263 4.743 4.480 0.000 0.000 0.335 33 M C 0.969 177.275 176.300 0.010 0.000 0.961 33 M CA -0.313 54.980 55.300 -0.011 0.000 1.018 33 M CB 0.629 33.228 32.600 -0.001 0.000 1.678 33 M HN 0.027 nan 8.290 nan 0.000 0.589 34 K N 0.126 120.538 120.400 0.019 0.000 2.187 34 K HA -0.070 4.250 4.320 0.000 0.000 0.247 34 K C 0.418 177.065 176.600 0.079 0.000 1.019 34 K CA 0.211 56.541 56.287 0.071 0.000 0.893 34 K CB 0.234 32.784 32.500 0.083 0.000 1.025 34 K HN 0.235 nan 8.250 nan 0.000 0.500 35 W N 1.524 122.830 121.300 0.009 0.000 2.392 35 W HA -0.153 4.507 4.660 0.000 0.000 0.279 35 W C 1.324 177.854 176.519 0.019 0.000 1.225 35 W CA 0.939 58.292 57.345 0.013 0.000 1.233 35 W CB -0.078 29.395 29.460 0.021 0.000 1.122 35 W HN 0.586 nan 8.180 nan 0.000 0.561 36 I N 1.018 121.489 120.570 -0.165 0.000 2.353 36 I HA -0.222 3.948 4.170 0.000 0.000 0.248 36 I C 1.922 177.806 176.117 -0.389 0.000 1.119 36 I CA 1.837 62.897 61.300 -0.401 0.000 1.417 36 I CB -0.595 37.416 38.000 0.017 0.000 1.078 36 I HN -0.109 nan 8.210 nan 0.000 0.421 37 D N 0.527 120.786 120.400 -0.234 0.000 2.178 37 D HA -0.166 4.474 4.640 0.000 0.000 0.201 37 D C 2.186 178.310 176.300 -0.293 0.000 0.980 37 D CA 1.029 54.896 54.000 -0.222 0.000 0.842 37 D CB -0.141 40.586 40.800 -0.121 0.000 0.948 37 D HN 0.469 nan 8.370 nan 0.000 0.472 38 R N 0.459 120.762 120.500 -0.329 0.000 2.093 38 R HA -0.021 4.319 4.340 0.000 0.000 0.224 38 R C 2.310 178.365 176.300 -0.408 0.000 1.101 38 R CA 0.423 56.339 56.100 -0.307 0.000 0.979 38 R CB -0.258 29.903 30.300 -0.232 0.000 0.877 38 R HN 0.226 nan 8.270 nan 0.000 0.441 39 Q N 1.392 120.811 119.800 -0.635 0.000 2.119 39 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 39 Q C 2.224 177.888 176.000 -0.561 0.000 0.972 39 Q CA 1.259 56.727 55.803 -0.559 0.000 0.847 39 Q CB 0.081 28.378 28.738 -0.734 0.000 0.903 39 Q HN 0.192 nan 8.270 nan 0.000 0.433 40 R N 0.258 120.252 120.500 -0.843 0.000 2.080 40 R HA -0.182 4.158 4.340 0.000 0.000 0.236 40 R C 1.992 177.929 176.300 -0.605 0.000 1.137 40 R CA 1.966 57.333 56.100 -1.221 0.000 0.943 40 R CB -0.049 29.631 30.300 -1.033 0.000 0.846 40 R HN 0.367 nan 8.270 nan 0.000 0.431 41 E N -0.252 119.708 120.200 -0.399 0.000 2.017 41 E HA -0.220 4.130 4.350 0.000 0.000 0.193 41 E C 2.260 178.743 176.600 -0.195 0.000 0.997 41 E CA 1.103 57.356 56.400 -0.244 0.000 0.804 41 E CB -0.130 29.460 29.700 -0.183 0.000 0.757 41 E HN 0.259 nan 8.360 nan 0.000 0.448 42 R N 0.523 120.908 120.500 -0.192 0.000 2.096 42 R HA -0.149 4.191 4.340 0.000 0.000 0.240 42 R C 1.490 177.741 176.300 -0.082 0.000 1.139 42 R CA 1.605 57.634 56.100 -0.119 0.000 0.952 42 R CB -0.147 30.089 30.300 -0.107 0.000 0.854 42 R HN 0.108 nan 8.270 nan 0.000 0.436 43 N N -0.344 118.301 118.700 -0.092 0.000 2.398 43 N HA 0.023 4.763 4.740 0.000 0.000 0.188 43 N C -0.602 174.919 175.510 0.018 0.000 1.122 43 N CA 0.305 53.357 53.050 0.004 0.000 0.866 43 N CB 0.736 39.294 38.487 0.118 0.000 0.970 43 N HN -0.057 nan 8.380 nan 0.000 0.462 44 S N -0.217 115.452 115.700 -0.052 0.000 2.438 44 S HA 0.709 5.179 4.470 0.000 0.000 0.293 44 S C 0.646 175.236 174.600 -0.017 0.000 1.141 44 S CA -0.668 57.521 58.200 -0.019 0.000 1.080 44 S CB 1.551 64.711 63.200 -0.067 0.000 0.978 44 S HN 0.381 nan 8.310 nan 0.000 0.479 45 G N 1.849 110.652 108.800 0.005 0.000 3.107 45 G HA2 0.559 4.519 3.960 0.000 0.000 0.233 45 G HA3 0.559 4.519 3.960 0.000 0.000 0.233 45 G C -0.686 174.217 174.900 0.006 0.000 1.168 45 G CA -0.881 44.219 45.100 0.001 0.000 0.801 45 G HN 0.623 nan 8.290 nan 0.000 0.605 46 I N 2.045 122.618 120.570 0.005 0.000 2.710 46 I HA 0.339 4.509 4.170 0.000 0.000 0.286 46 I C 1.311 177.434 176.117 0.010 0.000 1.181 46 I CA 1.502 62.805 61.300 0.006 0.000 1.430 46 I CB -0.089 37.913 38.000 0.004 0.000 1.367 46 I HN 1.126 nan 8.210 nan 0.000 0.577 47 G N 5.184 113.990 108.800 0.010 0.000 2.796 47 G HA2 -0.318 3.642 3.960 0.000 0.000 0.226 47 G HA3 -0.318 3.642 3.960 0.000 0.000 0.226 47 G C -0.170 174.741 174.900 0.018 0.000 1.381 47 G CA -0.289 44.819 45.100 0.012 0.000 0.867 47 G HN 0.934 nan 8.290 nan 0.000 0.552 48 N N 0.638 119.348 118.700 0.018 0.000 2.219 48 N HA 0.122 4.862 4.740 0.000 0.000 0.263 48 N C 0.401 175.933 175.510 0.036 0.000 1.269 48 N CA 1.031 54.094 53.050 0.023 0.000 0.831 48 N CB 0.323 38.819 38.487 0.015 0.000 1.059 48 N HN 0.445 nan 8.380 nan 0.000 0.475 49 D N 3.303 123.736 120.400 0.055 0.000 2.722 49 D HA 0.191 4.831 4.640 0.000 0.000 0.239 49 D C 1.375 177.732 176.300 0.095 0.000 1.249 49 D CA 0.522 54.581 54.000 0.099 0.000 0.830 49 D CB -0.503 40.381 40.800 0.141 0.000 1.025 49 D HN 0.777 nan 8.370 nan 0.000 0.486 50 G N 3.007 111.824 108.800 0.028 0.000 2.651 50 G HA2 -0.464 3.496 3.960 0.000 0.000 0.315 50 G HA3 -0.464 3.496 3.960 0.000 0.000 0.315 50 G C 1.265 176.103 174.900 -0.104 0.000 1.258 50 G CA 0.959 46.038 45.100 -0.034 0.000 1.002 50 G HN 0.431 nan 8.290 nan 0.000 0.551 51 K N -0.085 120.156 120.400 -0.264 0.000 2.103 51 K HA 0.040 4.360 4.320 0.000 0.000 0.207 51 K C 2.306 178.706 176.600 -0.334 0.000 1.048 51 K CA 2.246 58.312 56.287 -0.369 0.000 0.930 51 K CB -0.400 31.755 32.500 -0.575 0.000 0.716 51 K HN 0.455 nan 8.250 nan 0.000 0.444 52 F N 1.898 121.839 119.950 -0.015 0.000 2.722 52 F HA 0.022 4.549 4.527 0.000 0.000 0.298 52 F C 1.629 177.418 175.800 -0.018 0.000 1.175 52 F CA 0.147 58.134 58.000 -0.023 0.000 1.462 52 F CB 0.165 39.143 39.000 -0.037 0.000 1.111 52 F HN 0.027 nan 8.300 nan 0.000 0.592 53 S N -1.007 114.740 115.700 0.079 0.000 2.511 53 S HA 0.081 4.551 4.470 0.000 0.000 0.214 53 S C 0.731 175.346 174.600 0.025 0.000 0.997 53 S CA -0.261 57.971 58.200 0.053 0.000 0.908 53 S CB 0.105 63.326 63.200 0.035 0.000 0.803 53 S HN 0.201 nan 8.310 nan 0.000 0.504 54 K N 1.689 122.094 120.400 0.007 0.000 2.138 54 K HA 0.445 4.765 4.320 0.000 0.000 0.251 54 K C -0.261 176.347 176.600 0.013 0.000 1.015 54 K CA -0.522 55.765 56.287 0.000 0.000 0.917 54 K CB 0.698 33.188 32.500 -0.018 0.000 1.021 54 K HN 0.057 nan 8.250 nan 0.000 0.485 55 V N -1.373 118.546 119.914 0.009 0.000 2.540 55 V HA 0.394 4.514 4.120 0.000 0.000 0.302 55 V C -2.414 173.685 176.094 0.009 0.000 1.035 55 V CA -2.358 59.949 62.300 0.012 0.000 0.873 55 V CB 0.625 32.454 31.823 0.010 0.000 0.992 55 V HN 0.662 nan 8.190 nan 0.000 0.428 56 P HA -0.060 nan 4.420 nan 0.000 0.268 56 P C 1.033 178.337 177.300 0.005 0.000 1.122 56 P CA 1.579 64.685 63.100 0.009 0.000 0.747 56 P CB 0.041 31.747 31.700 0.009 0.000 0.711 57 G N 1.675 110.477 108.800 0.005 0.000 2.622 57 G HA2 0.377 4.337 3.960 0.000 0.000 0.156 57 G HA3 0.377 4.337 3.960 0.000 0.000 0.156 57 G C 0.512 175.413 174.900 0.002 0.000 1.775 57 G CA 0.630 45.731 45.100 0.002 0.000 0.928 57 G HN 0.857 nan 8.290 nan 0.000 0.384 58 G N -2.252 106.549 108.800 0.001 0.000 2.947 58 G HA2 0.541 4.502 3.960 0.000 0.000 0.293 58 G HA3 0.541 4.502 3.960 0.000 0.000 0.293 58 G C -1.891 173.009 174.900 0.000 0.000 1.243 58 G CA -0.279 44.822 45.100 0.001 0.000 0.802 58 G HN 0.407 nan 8.290 nan 0.000 0.560 59 D N -0.450 119.950 120.400 -0.001 0.000 2.581 59 D HA 0.505 5.145 4.640 0.000 0.000 0.232 59 D C -0.882 175.417 176.300 -0.002 0.000 1.143 59 D CA -0.497 53.502 54.000 -0.002 0.000 0.881 59 D CB 2.860 43.658 40.800 -0.003 0.000 1.500 59 D HN 0.137 nan 8.370 nan 0.000 0.458 60 K N 1.291 121.689 120.400 -0.003 0.000 2.098 60 K HA 0.347 4.667 4.320 0.000 0.000 0.261 60 K C -1.495 175.103 176.600 -0.004 0.000 0.987 60 K CA -1.651 54.634 56.287 -0.003 0.000 0.916 60 K CB 0.865 33.363 32.500 -0.004 0.000 1.039 60 K HN 0.050 nan 8.250 nan 0.000 0.455 61 P HA -0.053 nan 4.420 nan 0.000 0.222 61 P C -0.584 176.713 177.300 -0.004 0.000 1.147 61 P CA 0.835 63.934 63.100 -0.002 0.000 0.790 61 P CB 0.456 32.157 31.700 0.001 0.000 0.780 62 T N 0.270 114.820 114.554 -0.007 0.000 3.041 62 T HA 0.274 4.624 4.350 0.000 0.000 0.321 62 T C -0.555 174.131 174.700 -0.023 0.000 1.184 62 T CA -0.815 61.277 62.100 -0.014 0.000 1.050 62 T CB 2.321 71.185 68.868 -0.007 0.000 1.159 62 T HN -0.168 nan 8.240 nan 0.000 0.469 63 K N 2.006 122.382 120.400 -0.040 0.000 2.090 63 K HA 0.526 4.846 4.320 0.000 0.000 0.249 63 K C 0.128 176.673 176.600 -0.092 0.000 0.995 63 K CA -0.763 55.491 56.287 -0.055 0.000 0.914 63 K CB 1.485 33.951 32.500 -0.056 0.000 1.057 63 K HN 0.450 nan 8.250 nan 0.000 0.462 64 K N 0.643 120.985 120.400 -0.098 0.000 2.107 64 K HA 0.148 4.468 4.320 0.000 0.000 0.251 64 K C -0.033 176.417 176.600 -0.250 0.000 1.012 64 K CA -0.219 55.975 56.287 -0.155 0.000 0.920 64 K CB 0.595 33.042 32.500 -0.088 0.000 1.033 64 K HN 0.355 nan 8.250 nan 0.000 0.478 65 T N 1.802 116.086 114.554 -0.449 0.000 2.769 65 T HA -0.023 4.327 4.350 0.000 0.000 0.293 65 T C -0.465 174.054 174.700 -0.303 0.000 0.931 65 T CA 0.257 62.023 62.100 -0.557 0.000 1.139 65 T CB -0.016 68.094 68.868 -1.263 0.000 0.881 65 T HN 0.369 nan 8.240 nan 0.000 0.532 66 D N 5.341 125.621 120.400 -0.200 0.000 2.485 66 D HA 0.364 5.004 4.640 0.000 0.000 0.256 66 D C -0.396 175.841 176.300 -0.106 0.000 1.141 66 D CA -0.363 53.569 54.000 -0.114 0.000 0.942 66 D CB -0.182 40.570 40.800 -0.079 0.000 1.003 66 D HN 0.385 nan 8.370 nan 0.000 0.507 67 L N 1.127 122.271 121.223 -0.131 0.000 2.286 67 L HA 0.607 4.947 4.340 0.000 0.000 0.265 67 L C 0.414 177.115 176.870 -0.282 0.000 1.012 67 L CA -1.151 53.562 54.840 -0.211 0.000 0.818 67 L CB 1.873 43.743 42.059 -0.315 0.000 1.337 67 L HN -0.120 nan 8.230 nan 0.000 0.438 68 K N 0.529 120.720 120.400 -0.349 0.000 2.270 68 K HA 0.504 4.824 4.320 0.000 0.000 0.255 68 K C -1.805 174.531 176.600 -0.440 0.000 0.936 68 K CA -0.613 55.509 56.287 -0.274 0.000 0.809 68 K CB 1.971 34.392 32.500 -0.133 0.000 1.131 68 K HN 0.312 nan 8.250 nan 0.000 0.427 69 Y N 1.753 121.956 120.300 -0.161 0.000 2.342 69 Y HA 0.317 4.867 4.550 0.000 0.000 0.338 69 Y C 0.175 176.141 175.900 0.110 0.000 0.965 69 Y CA -0.733 57.288 58.100 -0.131 0.000 1.159 69 Y CB 1.261 39.410 38.460 -0.518 0.000 1.157 69 Y HN 0.203 nan 8.280 nan 0.000 0.486 70 R N 2.381 123.017 120.500 0.226 0.000 2.246 70 R HA 0.310 4.650 4.340 0.000 0.000 0.332 70 R C -0.830 175.518 176.300 0.080 0.000 0.974 70 R CA -0.656 55.548 56.100 0.174 0.000 0.837 70 R CB 1.121 31.443 30.300 0.037 0.000 1.145 70 R HN 0.785 nan 8.270 nan 0.000 0.467 71 C N 3.821 123.107 119.300 -0.022 0.000 2.657 71 C HA 0.112 4.572 4.460 0.000 0.000 0.404 71 C C 2.072 176.896 174.990 -0.278 0.000 1.369 71 C CA -0.173 58.526 59.018 -0.532 0.000 1.665 71 C CB -0.772 26.768 27.740 -0.333 0.000 2.453 71 C HN 1.041 nan 8.230 nan 0.000 0.599 72 G N 3.460 112.087 108.800 -0.288 0.000 2.507 72 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 72 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 72 G C 1.510 176.345 174.900 -0.108 0.000 1.119 72 G CA 1.330 46.341 45.100 -0.148 0.000 0.751 72 G HN 0.913 nan 8.290 nan 0.000 0.574 73 E N -0.774 119.354 120.200 -0.121 0.000 2.162 73 E HA -0.045 4.305 4.350 0.000 0.000 0.193 73 E C 2.497 179.059 176.600 -0.064 0.000 0.953 73 E CA 0.836 57.189 56.400 -0.077 0.000 0.849 73 E CB -0.048 29.613 29.700 -0.064 0.000 0.810 73 E HN 0.460 nan 8.360 nan 0.000 0.470 74 C N -1.101 118.158 119.300 -0.070 0.000 2.563 74 C HA 0.513 4.973 4.460 0.000 0.000 0.268 74 C C 1.928 176.889 174.990 -0.048 0.000 1.365 74 C CA 0.583 59.572 59.018 -0.049 0.000 1.754 74 C CB -0.395 27.324 27.740 -0.034 0.000 1.932 74 C HN 0.617 nan 8.230 nan 0.000 0.536 75 G N 0.983 109.754 108.800 -0.049 0.000 2.267 75 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 75 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 75 G C 0.061 174.953 174.900 -0.013 0.000 0.998 75 G CA 0.539 45.618 45.100 -0.036 0.000 0.620 75 G HN 0.724 nan 8.290 nan 0.000 0.529 76 K N 1.149 121.542 120.400 -0.011 0.000 2.298 76 K HA 0.632 4.952 4.320 0.000 0.000 0.280 76 K C 0.573 177.287 176.600 0.189 0.000 1.032 76 K CA 0.255 56.537 56.287 -0.008 0.000 0.958 76 K CB 1.373 33.708 32.500 -0.274 0.000 0.978 76 K HN 0.509 nan 8.250 nan 0.000 0.472 77 A N 2.702 125.643 122.820 0.202 0.000 2.269 77 A HA 0.488 4.808 4.320 0.000 0.000 0.327 77 A C -0.702 177.145 177.584 0.438 0.000 1.112 77 A CA -0.584 51.635 52.037 0.303 0.000 0.865 77 A CB 0.602 19.690 19.000 0.148 0.000 1.227 77 A HN 0.950 nan 8.150 nan 0.000 0.498 78 H N -0.890 118.339 119.070 0.266 0.000 2.980 78 H HA 0.682 5.238 4.556 0.000 0.000 0.367 78 H C -1.929 173.561 175.328 0.270 0.000 1.206 78 H CA -1.004 55.174 56.048 0.216 0.000 1.126 78 H CB 0.506 30.315 29.762 0.079 0.000 1.838 78 H HN 0.503 nan 8.280 nan 0.000 0.552 79 L N 1.345 122.659 121.223 0.153 0.000 2.352 79 L HA 0.677 5.017 4.340 0.000 0.000 0.269 79 L C 0.358 177.335 176.870 0.179 0.000 1.034 79 L CA -0.885 54.038 54.840 0.138 0.000 0.806 79 L CB 1.418 43.545 42.059 0.113 0.000 1.244 79 L HN 0.505 nan 8.230 nan 0.000 0.447 80 R N 0.065 120.708 120.500 0.239 0.000 2.774 80 R HA 0.311 4.652 4.340 0.000 0.000 0.272 80 R C -1.109 175.316 176.300 0.207 0.000 1.000 80 R CA -1.012 55.215 56.100 0.211 0.000 0.906 80 R CB 2.191 32.604 30.300 0.189 0.000 1.227 80 R HN 0.552 nan 8.270 nan 0.000 0.468 81 E N 0.473 120.775 120.200 0.171 0.000 2.481 81 E HA 0.010 4.360 4.350 0.000 0.000 0.263 81 E C 0.062 176.802 176.600 0.233 0.000 0.992 81 E CA 0.447 56.944 56.400 0.162 0.000 0.938 81 E CB 0.744 30.532 29.700 0.146 0.000 0.933 81 E HN 0.632 nan 8.360 nan 0.000 0.453 82 G N 2.380 111.269 108.800 0.147 0.000 2.521 82 G HA2 0.493 4.453 3.960 0.000 0.000 0.323 82 G HA3 0.493 4.453 3.960 0.000 0.000 0.323 82 G C -1.479 173.520 174.900 0.164 0.000 1.211 82 G CA -0.716 44.415 45.100 0.051 0.000 0.979 82 G HN 0.635 nan 8.290 nan 0.000 0.490 83 W N -0.515 120.804 121.300 0.031 0.000 3.129 83 W HA 0.661 5.321 4.660 0.000 0.000 0.333 83 W C -0.209 176.315 176.519 0.009 0.000 1.141 83 W CA -1.655 55.700 57.345 0.017 0.000 1.224 83 W CB 0.963 30.430 29.460 0.013 0.000 1.393 83 W HN 0.481 nan 8.180 nan 0.000 0.499 84 R N 2.605 123.136 120.500 0.052 0.000 2.494 84 R HA 0.344 4.685 4.340 0.000 0.000 0.291 84 R C -0.292 176.017 176.300 0.014 0.000 0.953 84 R CA 1.039 57.136 56.100 -0.005 0.000 1.098 84 R CB 0.165 30.494 30.300 0.047 0.000 0.911 84 R HN 0.665 nan 8.270 nan 0.000 0.407 85 A N 1.973 124.747 122.820 -0.077 0.000 2.456 85 A HA 0.412 4.732 4.320 0.000 0.000 0.288 85 A C 0.839 178.400 177.584 -0.040 0.000 1.042 85 A CA -0.335 51.684 52.037 -0.030 0.000 0.738 85 A CB 1.629 20.575 19.000 -0.090 0.000 1.266 85 A HN 0.761 nan 8.150 nan 0.000 0.407 86 G N 0.952 109.749 108.800 -0.004 0.000 2.469 86 G HA2 0.018 3.978 3.960 0.000 0.000 0.220 86 G HA3 0.018 3.978 3.960 0.000 0.000 0.220 86 G C 0.799 175.687 174.900 -0.021 0.000 1.136 86 G CA 1.409 46.504 45.100 -0.010 0.000 0.759 86 G HN 0.872 nan 8.290 nan 0.000 0.562 87 R N -1.574 118.913 120.500 -0.022 0.000 2.594 87 R HA 0.511 4.851 4.340 0.000 0.000 0.265 87 R C -2.374 173.898 176.300 -0.047 0.000 1.070 87 R CA -0.830 55.252 56.100 -0.030 0.000 0.909 87 R CB 1.369 31.662 30.300 -0.013 0.000 1.243 87 R HN 0.099 nan 8.270 nan 0.000 0.455 88 L N 2.596 123.772 121.223 -0.078 0.000 2.376 88 L HA 0.523 4.863 4.340 0.000 0.000 0.275 88 L C -1.313 175.449 176.870 -0.180 0.000 0.987 88 L CA -0.017 54.732 54.840 -0.153 0.000 0.828 88 L CB 1.937 43.858 42.059 -0.231 0.000 1.249 88 L HN 0.659 nan 8.230 nan 0.000 0.409 89 E N 4.145 124.217 120.200 -0.213 0.000 2.248 89 E HA 0.448 4.798 4.350 0.000 0.000 0.267 89 E C -1.445 175.021 176.600 -0.225 0.000 0.877 89 E CA -0.571 55.755 56.400 -0.124 0.000 0.759 89 E CB 1.850 31.545 29.700 -0.009 0.000 1.182 89 E HN 0.345 nan 8.360 nan 0.000 0.418 90 F N 1.275 121.255 119.950 0.051 0.000 2.377 90 F HA 0.235 4.762 4.527 0.000 0.000 0.328 90 F C 0.702 176.538 175.800 0.060 0.000 1.094 90 F CA -0.531 57.508 58.000 0.066 0.000 1.093 90 F CB 0.874 39.908 39.000 0.055 0.000 1.214 90 F HN 0.187 nan 8.300 nan 0.000 0.518 91 Q N 2.494 122.437 119.800 0.238 0.000 2.372 91 Q HA 0.372 4.712 4.340 0.000 0.000 0.259 91 Q C -0.609 175.487 176.000 0.159 0.000 0.993 91 Q CA -0.592 55.305 55.803 0.156 0.000 0.854 91 Q CB 1.598 30.405 28.738 0.116 0.000 1.231 91 Q HN 0.685 nan 8.270 nan 0.000 0.462 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 56.455 56.400 0.091 0.000 0.976 92 E CB 0.000 29.750 29.700 0.082 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440