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 3cc7_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 Q N 2.056 121.847 119.800 -0.016 0.000 2.259 2 Q HA 0.731 5.071 4.340 0.000 0.000 0.246 2 Q C -1.269 174.715 176.000 -0.025 0.000 0.920 2 Q CA -0.161 55.623 55.803 -0.032 0.000 0.895 2 Q CB 2.226 30.960 28.738 -0.006 0.000 1.220 2 Q HN 0.866 nan 8.270 nan 0.000 0.439 3 M N 3.094 122.667 119.600 -0.045 0.000 2.322 3 M HA 0.370 4.850 4.480 0.000 0.000 0.286 3 M C -2.670 173.727 176.300 0.161 0.000 1.111 3 M CA -1.828 53.486 55.300 0.023 0.000 0.941 3 M CB 2.827 35.409 32.600 -0.031 0.000 1.671 3 M HN 0.187 nan 8.290 nan 0.000 0.470 4 P HA 0.099 nan 4.420 nan 0.000 0.271 4 P C -0.566 177.008 177.300 0.456 0.000 1.220 4 P CA 0.056 63.328 63.100 0.286 0.000 0.768 4 P CB 1.073 32.918 31.700 0.242 0.000 0.848 5 R N 4.295 125.016 120.500 0.367 0.000 2.120 5 R HA -0.054 4.286 4.340 0.000 0.000 0.234 5 R C 0.501 176.922 176.300 0.201 0.000 1.123 5 R CA 1.538 57.793 56.100 0.258 0.000 0.975 5 R CB 0.061 30.428 30.300 0.113 0.000 0.866 5 R HN 0.492 nan 8.270 nan 0.000 0.446 6 R N -1.084 119.564 120.500 0.247 0.000 2.673 6 R HA 0.432 4.772 4.340 0.000 0.000 0.281 6 R C -1.387 175.115 176.300 0.337 0.000 0.991 6 R CA -0.647 55.560 56.100 0.178 0.000 0.896 6 R CB 2.007 32.362 30.300 0.091 0.000 1.201 6 R HN 0.111 nan 8.270 nan 0.000 0.457 7 F N -1.720 118.326 119.950 0.161 0.000 2.744 7 F HA 0.405 4.932 4.527 0.000 0.000 0.311 7 F C -1.553 174.357 175.800 0.183 0.000 1.144 7 F CA -1.353 56.740 58.000 0.155 0.000 0.938 7 F CB 1.109 40.199 39.000 0.151 0.000 1.292 7 F HN 0.187 nan 8.300 nan 0.000 0.444 8 N N 1.613 120.534 118.700 0.368 0.000 2.497 8 N HA 0.507 5.247 4.740 0.000 0.000 0.271 8 N C -0.596 175.138 175.510 0.375 0.000 1.142 8 N CA 0.412 53.638 53.050 0.293 0.000 0.965 8 N CB 1.646 40.300 38.487 0.278 0.000 1.077 8 N HN 0.869 nan 8.380 nan 0.000 0.462 9 T N 0.884 115.546 114.554 0.181 0.000 2.733 9 T HA 0.136 4.486 4.350 0.000 0.000 0.312 9 T C -1.502 172.917 174.700 -0.468 0.000 1.590 9 T CA -0.624 61.450 62.100 -0.042 0.000 1.005 9 T CB 0.164 69.080 68.868 0.079 0.000 1.528 9 T HN 0.313 nan 8.240 nan 0.000 0.496 10 Y N 1.717 121.500 120.300 -0.862 0.000 2.526 10 Y HA 0.432 4.982 4.550 -0.000 0.000 0.330 10 Y C 0.388 176.045 175.900 -0.405 0.000 1.156 10 Y CA -0.140 57.535 58.100 -0.709 0.000 1.419 10 Y CB 0.252 38.433 38.460 -0.464 0.000 1.250 10 Y HN 0.698 nan 8.280 nan 0.000 0.540 11 C N 10.930 129.775 119.300 -0.757 0.000 2.239 11 C HA 0.388 4.848 4.460 0.000 0.000 0.323 11 C C -1.044 173.412 174.990 -0.890 0.000 1.205 11 C CA -2.331 56.399 59.018 -0.481 0.000 1.584 11 C CB -0.068 27.605 27.740 -0.112 0.000 2.201 11 C HN 0.837 nan 8.230 nan 0.000 0.475 12 P HA -0.153 nan 4.420 nan 0.000 0.223 12 P C 0.878 177.899 177.300 -0.466 0.000 1.144 12 P CA 1.601 64.379 63.100 -0.536 0.000 0.783 12 P CB -0.002 31.389 31.700 -0.514 0.000 0.771 13 H N -0.972 117.999 119.070 -0.165 0.000 2.344 13 H HA 0.084 4.640 4.556 -0.000 0.000 0.307 13 H C 2.244 177.511 175.328 -0.102 0.000 1.057 13 H CA 0.875 56.871 56.048 -0.087 0.000 1.373 13 H CB -0.979 28.755 29.762 -0.047 0.000 1.421 13 H HN 0.184 nan 8.280 nan 0.000 0.532 14 C N 0.807 120.084 119.300 -0.037 0.000 2.448 14 C HA -0.027 4.433 4.460 0.000 0.000 0.280 14 C C 1.424 176.354 174.990 -0.100 0.000 1.398 14 C CA 0.351 59.330 59.018 -0.064 0.000 1.774 14 C CB -1.029 26.664 27.740 -0.078 0.000 1.888 14 C HN 0.711 nan 8.230 nan 0.000 0.519 15 N N 1.539 120.104 118.700 -0.225 0.000 2.776 15 N HA -0.179 4.561 4.740 0.000 0.000 0.249 15 N C -0.393 175.093 175.510 -0.041 0.000 1.111 15 N CA 1.323 54.294 53.050 -0.132 0.000 0.711 15 N CB -0.899 37.610 38.487 0.036 0.000 1.065 15 N HN 0.906 nan 8.380 nan 0.000 0.556 16 E N -1.287 118.789 120.200 -0.206 0.000 2.388 16 E HA 0.308 4.658 4.350 0.000 0.000 0.280 16 E C -1.230 175.371 176.600 0.002 0.000 1.019 16 E CA -0.867 55.555 56.400 0.037 0.000 0.806 16 E CB 0.515 30.245 29.700 0.051 0.000 1.246 16 E HN 0.152 nan 8.360 nan 0.000 0.443 17 H N 0.658 119.759 119.070 0.052 0.000 2.871 17 H HA 0.379 4.935 4.556 0.000 0.000 0.355 17 H C -0.490 174.868 175.328 0.050 0.000 1.092 17 H CA 0.778 56.875 56.048 0.081 0.000 1.420 17 H CB 0.910 30.747 29.762 0.124 0.000 1.400 17 H HN 0.460 nan 8.280 nan 0.000 0.604 18 Q N 0.385 120.258 119.800 0.122 0.000 2.575 18 Q HA 0.186 4.527 4.340 0.000 0.000 0.290 18 Q C -1.352 174.695 176.000 0.078 0.000 0.963 18 Q CA -0.821 55.012 55.803 0.050 0.000 0.783 18 Q CB 1.586 30.274 28.738 -0.082 0.000 1.467 18 Q HN 0.729 nan 8.270 nan 0.000 0.402 19 E N 1.275 121.472 120.200 -0.004 0.000 2.180 19 E HA 0.196 4.546 4.350 0.000 0.000 0.283 19 E C -0.971 175.559 176.600 -0.117 0.000 1.061 19 E CA -0.059 56.339 56.400 -0.003 0.000 0.861 19 E CB 0.339 30.040 29.700 0.001 0.000 1.056 19 E HN 0.508 nan 8.360 nan 0.000 0.407 20 H N 2.485 121.438 119.070 -0.195 0.000 2.525 20 H HA 0.261 4.817 4.556 0.000 0.000 0.340 20 H C -0.513 174.688 175.328 -0.211 0.000 1.168 20 H CA -0.568 55.364 56.048 -0.193 0.000 1.247 20 H CB 1.290 30.927 29.762 -0.208 0.000 1.568 20 H HN 0.489 nan 8.280 nan 0.000 0.536 21 E N 1.901 122.086 120.200 -0.024 0.000 2.158 21 E HA 0.353 4.703 4.350 0.000 0.000 0.271 21 E C -1.166 175.383 176.600 -0.085 0.000 0.911 21 E CA -0.815 55.549 56.400 -0.060 0.000 0.767 21 E CB 1.148 30.801 29.700 -0.078 0.000 1.120 21 E HN 0.319 nan 8.360 nan 0.000 0.405 22 V N 3.950 123.812 119.914 -0.086 0.000 2.465 22 V HA 0.360 4.480 4.120 0.000 0.000 0.279 22 V C 0.105 175.984 176.094 -0.358 0.000 1.045 22 V CA -0.289 61.919 62.300 -0.154 0.000 0.938 22 V CB 1.203 33.134 31.823 0.180 0.000 0.986 22 V HN 0.728 nan 8.190 nan 0.000 0.467 23 E N 3.041 123.046 120.200 -0.325 0.000 2.331 23 E HA 0.424 4.774 4.350 0.000 0.000 0.275 23 E C -1.139 175.362 176.600 -0.165 0.000 0.895 23 E CA -0.935 55.269 56.400 -0.327 0.000 0.753 23 E CB 2.017 31.579 29.700 -0.230 0.000 1.216 23 E HN 0.621 nan 8.360 nan 0.000 0.434 24 K N 2.050 122.399 120.400 -0.085 0.000 2.297 24 K HA 0.206 4.526 4.320 0.000 0.000 0.286 24 K C -0.562 176.016 176.600 -0.037 0.000 1.053 24 K CA -0.469 55.824 56.287 0.011 0.000 0.940 24 K CB 1.255 33.810 32.500 0.092 0.000 1.019 24 K HN 0.273 nan 8.250 nan 0.000 0.475 25 V N 5.096 124.987 119.914 -0.038 0.000 2.434 25 V HA -0.027 4.093 4.120 0.000 0.000 0.281 25 V C 0.755 176.835 176.094 -0.023 0.000 1.005 25 V CA 0.310 62.589 62.300 -0.034 0.000 1.089 25 V CB -0.368 31.440 31.823 -0.026 0.000 0.978 25 V HN 0.629 nan 8.190 nan 0.000 0.474 26 R N 3.298 123.784 120.500 -0.024 0.000 2.390 26 R HA 0.308 4.648 4.340 0.000 0.000 0.291 26 R C 0.343 176.635 176.300 -0.012 0.000 1.070 26 R CA -0.331 55.759 56.100 -0.017 0.000 1.014 26 R CB 0.856 31.144 30.300 -0.021 0.000 1.007 26 R HN 0.709 nan 8.270 nan 0.000 0.466 27 S N 1.251 116.947 115.700 -0.008 0.000 2.525 27 S HA 0.077 4.547 4.470 0.000 0.000 0.285 27 S C 0.533 175.131 174.600 -0.002 0.000 1.283 27 S CA -0.455 57.743 58.200 -0.003 0.000 1.072 27 S CB 1.060 64.259 63.200 -0.002 0.000 0.867 27 S HN 0.715 nan 8.310 nan 0.000 0.492 28 G N 2.156 110.957 108.800 0.001 0.000 2.503 28 G HA2 0.359 4.319 3.960 0.000 0.000 0.257 28 G HA3 0.359 4.319 3.960 0.000 0.000 0.257 28 G C -0.188 174.714 174.900 0.003 0.000 1.214 28 G CA -0.663 44.438 45.100 0.002 0.000 0.839 28 G HN 0.647 nan 8.290 nan 0.000 0.559 29 R N 0.535 121.036 120.500 0.002 0.000 2.441 29 R HA 0.174 4.514 4.340 0.000 0.000 0.284 29 R C 0.314 176.617 176.300 0.005 0.000 1.070 29 R CA -0.254 55.848 56.100 0.002 0.000 1.047 29 R CB 0.563 30.863 30.300 -0.000 0.000 1.016 29 R HN 0.616 nan 8.270 nan 0.000 0.477 30 Q N 0.327 120.130 119.800 0.006 0.000 2.354 30 Q HA 0.050 4.390 4.340 0.000 0.000 0.244 30 Q C 1.018 177.021 176.000 0.005 0.000 0.969 30 Q CA 0.114 55.922 55.803 0.009 0.000 0.885 30 Q CB 1.517 30.261 28.738 0.009 0.000 1.241 30 Q HN 0.776 nan 8.270 nan 0.000 0.461 31 T N -2.465 112.094 114.554 0.008 0.000 3.031 31 T HA 0.152 4.502 4.350 0.000 0.000 0.254 31 T C 1.242 175.942 174.700 -0.001 0.000 1.060 31 T CA 0.472 62.575 62.100 0.005 0.000 1.135 31 T CB 0.031 68.905 68.868 0.010 0.000 0.896 31 T HN 0.940 nan 8.240 nan 0.000 0.472 32 G N 1.368 110.167 108.800 -0.001 0.000 2.147 32 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 32 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 32 G C 0.514 175.405 174.900 -0.016 0.000 1.005 32 G CA 0.496 45.587 45.100 -0.014 0.000 0.713 32 G HN 0.549 nan 8.290 nan 0.000 0.515 33 M N -1.273 118.327 119.600 0.000 0.000 2.306 33 M HA 0.263 4.743 4.480 0.000 0.000 0.292 33 M C 1.008 177.327 176.300 0.030 0.000 1.018 33 M CA -0.104 55.200 55.300 0.007 0.000 1.007 33 M CB 0.541 33.148 32.600 0.011 0.000 1.510 33 M HN 0.043 nan 8.290 nan 0.000 0.537 34 K N 0.061 120.486 120.400 0.043 0.000 2.230 34 K HA -0.062 4.258 4.320 0.000 0.000 0.253 34 K C 0.383 177.057 176.600 0.123 0.000 1.008 34 K CA 0.063 56.408 56.287 0.097 0.000 0.910 34 K CB 0.376 32.940 32.500 0.106 0.000 0.994 34 K HN 0.170 nan 8.250 nan 0.000 0.495 35 W N 2.269 123.578 121.300 0.015 0.000 2.321 35 W HA -0.256 4.404 4.660 0.000 0.000 0.306 35 W C 1.454 177.991 176.519 0.029 0.000 1.217 35 W CA 1.372 58.729 57.345 0.020 0.000 1.257 35 W CB -0.236 29.240 29.460 0.027 0.000 1.145 35 W HN 0.618 nan 8.180 nan 0.000 0.509 36 I N 1.439 122.005 120.570 -0.006 0.000 2.335 36 I HA -0.307 3.863 4.170 0.000 0.000 0.251 36 I C 1.923 177.867 176.117 -0.288 0.000 1.129 36 I CA 2.118 63.267 61.300 -0.253 0.000 1.402 36 I CB -0.711 37.343 38.000 0.090 0.000 1.069 36 I HN 0.013 nan 8.210 nan 0.000 0.424 37 D N 0.047 120.341 120.400 -0.176 0.000 2.144 37 D HA -0.146 4.494 4.640 0.000 0.000 0.200 37 D C 2.290 178.430 176.300 -0.267 0.000 0.978 37 D CA 1.001 54.892 54.000 -0.182 0.000 0.833 37 D CB -0.177 40.567 40.800 -0.093 0.000 0.961 37 D HN 0.421 nan 8.370 nan 0.000 0.470 38 R N 0.583 120.915 120.500 -0.279 0.000 2.090 38 R HA -0.061 4.279 4.340 0.000 0.000 0.228 38 R C 2.361 178.422 176.300 -0.397 0.000 1.110 38 R CA 0.659 56.594 56.100 -0.275 0.000 0.973 38 R CB -0.176 30.010 30.300 -0.190 0.000 0.869 38 R HN 0.219 nan 8.270 nan 0.000 0.440 39 Q N 0.887 120.312 119.800 -0.624 0.000 2.167 39 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 39 Q C 2.150 177.734 176.000 -0.695 0.000 0.970 39 Q CA 1.288 56.724 55.803 -0.611 0.000 0.855 39 Q CB 0.091 28.313 28.738 -0.860 0.000 0.911 39 Q HN 0.202 nan 8.270 nan 0.000 0.438 40 R N 0.319 120.248 120.500 -0.952 0.000 2.073 40 R HA -0.155 4.185 4.340 0.000 0.000 0.234 40 R C 1.865 177.714 176.300 -0.751 0.000 1.134 40 R CA 1.803 57.032 56.100 -1.452 0.000 0.952 40 R CB 0.016 29.746 30.300 -0.951 0.000 0.850 40 R HN 0.310 nan 8.270 nan 0.000 0.433 41 E N -0.251 119.675 120.200 -0.456 0.000 2.051 41 E HA -0.191 4.159 4.350 0.000 0.000 0.192 41 E C 2.287 178.749 176.600 -0.230 0.000 0.991 41 E CA 1.161 57.395 56.400 -0.278 0.000 0.799 41 E CB -0.023 29.558 29.700 -0.198 0.000 0.748 41 E HN 0.310 nan 8.360 nan 0.000 0.449 42 R N 0.658 121.019 120.500 -0.232 0.000 2.070 42 R HA -0.066 4.274 4.340 0.000 0.000 0.232 42 R C 1.672 177.903 176.300 -0.115 0.000 1.138 42 R CA 1.300 57.313 56.100 -0.146 0.000 0.936 42 R CB -0.280 29.949 30.300 -0.119 0.000 0.839 42 R HN 0.100 nan 8.270 nan 0.000 0.429 43 N N 0.392 119.011 118.700 -0.135 0.000 2.575 43 N HA -0.014 4.726 4.740 0.000 0.000 0.192 43 N C -0.559 174.954 175.510 0.005 0.000 1.200 43 N CA 0.474 53.518 53.050 -0.010 0.000 0.897 43 N CB 0.382 38.967 38.487 0.163 0.000 0.990 43 N HN -0.031 nan 8.380 nan 0.000 0.449 44 S N -0.290 115.358 115.700 -0.088 0.000 2.422 44 S HA 0.720 5.190 4.470 0.000 0.000 0.308 44 S C 0.640 175.222 174.600 -0.030 0.000 1.097 44 S CA -0.735 57.437 58.200 -0.045 0.000 1.099 44 S CB 1.685 64.821 63.200 -0.106 0.000 0.976 44 S HN 0.393 nan 8.310 nan 0.000 0.471 45 G N 1.916 110.715 108.800 -0.001 0.000 3.003 45 G HA2 0.575 4.535 3.960 0.000 0.000 0.243 45 G HA3 0.575 4.535 3.960 0.000 0.000 0.243 45 G C -0.723 174.179 174.900 0.003 0.000 1.176 45 G CA -0.894 44.203 45.100 -0.004 0.000 0.812 45 G HN 0.616 nan 8.290 nan 0.000 0.584 46 I N 1.930 122.502 120.570 0.003 0.000 2.710 46 I HA 0.338 4.508 4.170 0.000 0.000 0.286 46 I C 1.359 177.482 176.117 0.010 0.000 1.181 46 I CA 1.548 62.850 61.300 0.005 0.000 1.430 46 I CB -0.094 37.908 38.000 0.003 0.000 1.367 46 I HN 1.190 nan 8.210 nan 0.000 0.577 47 G N 5.100 113.906 108.800 0.009 0.000 2.642 47 G HA2 -0.312 3.648 3.960 0.000 0.000 0.231 47 G HA3 -0.312 3.648 3.960 0.000 0.000 0.231 47 G C -0.225 174.686 174.900 0.017 0.000 1.338 47 G CA -0.135 44.972 45.100 0.012 0.000 0.883 47 G HN 0.886 nan 8.290 nan 0.000 0.570 48 N N 0.562 119.273 118.700 0.018 0.000 2.395 48 N HA 0.297 5.037 4.740 0.000 0.000 0.246 48 N C 0.492 176.024 175.510 0.038 0.000 1.246 48 N CA 0.708 53.772 53.050 0.023 0.000 0.879 48 N CB 0.436 38.932 38.487 0.015 0.000 1.098 48 N HN 0.428 nan 8.380 nan 0.000 0.444 49 D N 1.945 122.379 120.400 0.056 0.000 2.424 49 D HA 0.209 4.849 4.640 0.000 0.000 0.220 49 D C 1.185 177.542 176.300 0.095 0.000 1.150 49 D CA 0.538 54.600 54.000 0.104 0.000 0.831 49 D CB -0.246 40.650 40.800 0.159 0.000 0.981 49 D HN 0.749 nan 8.370 nan 0.000 0.500 50 G N 2.945 111.758 108.800 0.022 0.000 2.556 50 G HA2 -0.442 3.518 3.960 0.000 0.000 0.283 50 G HA3 -0.442 3.518 3.960 0.000 0.000 0.283 50 G C 1.183 176.014 174.900 -0.116 0.000 1.177 50 G CA 0.652 45.726 45.100 -0.043 0.000 0.978 50 G HN 0.373 nan 8.290 nan 0.000 0.554 51 K N -0.043 120.192 120.400 -0.276 0.000 2.160 51 K HA 0.014 4.334 4.320 0.000 0.000 0.206 51 K C 2.221 178.608 176.600 -0.354 0.000 1.047 51 K CA 2.371 58.432 56.287 -0.376 0.000 0.930 51 K CB -0.373 31.794 32.500 -0.554 0.000 0.720 51 K HN 0.449 nan 8.250 nan 0.000 0.450 52 F N 1.546 121.482 119.950 -0.023 0.000 2.771 52 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 52 F C 1.537 177.323 175.800 -0.022 0.000 1.177 52 F CA 0.059 58.041 58.000 -0.030 0.000 1.450 52 F CB 0.269 39.242 39.000 -0.045 0.000 1.114 52 F HN 0.018 nan 8.300 nan 0.000 0.587 53 S N -1.143 114.602 115.700 0.075 0.000 2.523 53 S HA 0.114 4.584 4.470 0.000 0.000 0.217 53 S C 0.687 175.300 174.600 0.021 0.000 0.996 53 S CA -0.324 57.906 58.200 0.050 0.000 0.921 53 S CB 0.160 63.380 63.200 0.034 0.000 0.829 53 S HN 0.139 nan 8.310 nan 0.000 0.495 54 K N 1.981 122.382 120.400 0.002 0.000 2.202 54 K HA 0.375 4.695 4.320 0.000 0.000 0.264 54 K C -0.331 176.274 176.600 0.007 0.000 1.010 54 K CA -0.284 55.999 56.287 -0.007 0.000 0.940 54 K CB 1.046 33.528 32.500 -0.030 0.000 0.983 54 K HN 0.070 nan 8.250 nan 0.000 0.475 55 V N -0.143 119.774 119.914 0.005 0.000 2.444 55 V HA 0.331 4.451 4.120 0.000 0.000 0.294 55 V C -2.346 173.751 176.094 0.005 0.000 1.022 55 V CA -2.380 59.925 62.300 0.009 0.000 0.850 55 V CB 0.631 32.459 31.823 0.008 0.000 0.992 55 V HN 0.648 nan 8.190 nan 0.000 0.426 56 P HA 0.121 nan 4.420 nan 0.000 0.263 56 P C 0.857 178.159 177.300 0.003 0.000 1.145 56 P CA 1.285 64.389 63.100 0.006 0.000 0.755 56 P CB 0.155 31.860 31.700 0.009 0.000 0.746 57 G N 2.024 110.825 108.800 0.002 0.000 2.590 57 G HA2 0.391 4.351 3.960 0.000 0.000 0.276 57 G HA3 0.391 4.351 3.960 0.000 0.000 0.276 57 G C 0.763 175.663 174.900 0.001 0.000 1.337 57 G CA -0.197 44.903 45.100 0.001 0.000 1.030 57 G HN 0.668 nan 8.290 nan 0.000 0.534 58 G N -1.614 107.186 108.800 0.000 0.000 2.580 58 G HA2 0.447 4.407 3.960 0.000 0.000 0.225 58 G HA3 0.447 4.407 3.960 0.000 0.000 0.225 58 G C -0.464 174.435 174.900 -0.001 0.000 1.521 58 G CA -0.290 44.810 45.100 -0.001 0.000 1.068 58 G HN 0.542 nan 8.290 nan 0.000 0.564 59 D N -0.953 119.446 120.400 -0.002 0.000 2.601 59 D HA 0.380 5.020 4.640 0.000 0.000 0.230 59 D C -0.764 175.534 176.300 -0.003 0.000 1.106 59 D CA -0.610 53.388 54.000 -0.004 0.000 0.873 59 D CB 2.560 43.356 40.800 -0.005 0.000 1.515 59 D HN 0.058 nan 8.370 nan 0.000 0.468 60 K N 1.643 122.041 120.400 -0.005 0.000 2.185 60 K HA 0.245 4.565 4.320 0.000 0.000 0.271 60 K C -1.377 175.219 176.600 -0.005 0.000 1.013 60 K CA -1.441 54.843 56.287 -0.004 0.000 0.943 60 K CB 0.719 33.217 32.500 -0.004 0.000 0.998 60 K HN 0.066 nan 8.250 nan 0.000 0.468 61 P HA -0.108 nan 4.420 nan 0.000 0.217 61 P C -0.529 176.766 177.300 -0.008 0.000 1.148 61 P CA 1.128 64.226 63.100 -0.004 0.000 0.828 61 P CB 0.322 32.021 31.700 -0.001 0.000 0.783 62 T N 0.485 115.033 114.554 -0.009 0.000 2.993 62 T HA 0.294 4.644 4.350 0.000 0.000 0.312 62 T C -0.430 174.255 174.700 -0.026 0.000 1.115 62 T CA -0.834 61.255 62.100 -0.018 0.000 1.027 62 T CB 2.316 71.177 68.868 -0.011 0.000 1.116 62 T HN -0.164 nan 8.240 nan 0.000 0.464 63 K N 2.112 122.486 120.400 -0.043 0.000 2.087 63 K HA 0.507 4.827 4.320 0.000 0.000 0.255 63 K C 0.171 176.717 176.600 -0.089 0.000 0.988 63 K CA -0.717 55.537 56.287 -0.055 0.000 0.915 63 K CB 1.545 34.011 32.500 -0.058 0.000 1.043 63 K HN 0.463 nan 8.250 nan 0.000 0.457 64 K N 0.620 120.966 120.400 -0.091 0.000 2.102 64 K HA 0.157 4.477 4.320 0.000 0.000 0.244 64 K C 0.004 176.462 176.600 -0.237 0.000 1.021 64 K CA -0.230 55.973 56.287 -0.141 0.000 0.913 64 K CB 0.529 32.986 32.500 -0.071 0.000 1.062 64 K HN 0.367 nan 8.250 nan 0.000 0.485 65 T N 1.591 115.890 114.554 -0.425 0.000 2.834 65 T HA -0.015 4.335 4.350 0.000 0.000 0.298 65 T C -0.421 174.117 174.700 -0.271 0.000 0.966 65 T CA 0.306 62.082 62.100 -0.541 0.000 1.141 65 T CB 0.127 68.252 68.868 -1.238 0.000 0.905 65 T HN 0.381 nan 8.240 nan 0.000 0.535 66 D N 4.624 124.912 120.400 -0.186 0.000 2.460 66 D HA 0.369 5.009 4.640 0.000 0.000 0.268 66 D C -0.525 175.728 176.300 -0.078 0.000 1.153 66 D CA -0.337 53.609 54.000 -0.091 0.000 0.929 66 D CB -0.144 40.617 40.800 -0.065 0.000 1.015 66 D HN 0.369 nan 8.370 nan 0.000 0.502 67 L N 1.138 122.311 121.223 -0.083 0.000 2.303 67 L HA 0.591 4.931 4.340 0.000 0.000 0.266 67 L C 0.407 177.146 176.870 -0.218 0.000 1.011 67 L CA -1.072 53.667 54.840 -0.168 0.000 0.818 67 L CB 2.005 43.891 42.059 -0.287 0.000 1.326 67 L HN -0.132 nan 8.230 nan 0.000 0.435 68 K N 0.937 121.148 120.400 -0.315 0.000 2.292 68 K HA 0.477 4.797 4.320 0.000 0.000 0.257 68 K C -1.787 174.561 176.600 -0.420 0.000 0.940 68 K CA -0.611 55.536 56.287 -0.235 0.000 0.811 68 K CB 1.895 34.322 32.500 -0.122 0.000 1.120 68 K HN 0.309 nan 8.250 nan 0.000 0.428 69 Y N 2.112 122.298 120.300 -0.190 0.000 2.417 69 Y HA 0.295 4.845 4.550 0.000 0.000 0.336 69 Y C 0.172 176.094 175.900 0.036 0.000 0.961 69 Y CA -0.752 57.233 58.100 -0.192 0.000 1.215 69 Y CB 1.015 39.105 38.460 -0.618 0.000 1.120 69 Y HN 0.190 nan 8.280 nan 0.000 0.499 70 R N 2.166 122.759 120.500 0.154 0.000 2.207 70 R HA 0.308 4.648 4.340 0.000 0.000 0.334 70 R C -0.580 175.697 176.300 -0.038 0.000 1.013 70 R CA -0.606 55.553 56.100 0.098 0.000 0.858 70 R CB 1.141 31.435 30.300 -0.011 0.000 1.094 70 R HN 0.734 nan 8.270 nan 0.000 0.457 71 C N 3.254 122.459 119.300 -0.159 0.000 2.648 71 C HA 0.137 4.597 4.460 0.000 0.000 0.419 71 C C 2.065 176.876 174.990 -0.298 0.000 1.352 71 C CA -0.083 58.597 59.018 -0.563 0.000 1.816 71 C CB -0.326 27.219 27.740 -0.326 0.000 2.598 71 C HN 1.014 nan 8.230 nan 0.000 0.598 72 G N 3.047 111.662 108.800 -0.307 0.000 2.422 72 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 72 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 72 G C 1.467 176.298 174.900 -0.116 0.000 1.140 72 G CA 1.052 46.055 45.100 -0.162 0.000 0.775 72 G HN 0.906 nan 8.290 nan 0.000 0.545 73 E N -0.404 119.723 120.200 -0.121 0.000 2.038 73 E HA -0.082 4.268 4.350 0.000 0.000 0.190 73 E C 2.644 179.202 176.600 -0.071 0.000 0.967 73 E CA 0.998 57.351 56.400 -0.079 0.000 0.816 73 E CB -0.154 29.508 29.700 -0.063 0.000 0.784 73 E HN 0.427 nan 8.360 nan 0.000 0.456 74 C N -0.272 118.982 119.300 -0.076 0.000 2.472 74 C HA 0.379 4.839 4.460 0.000 0.000 0.278 74 C C 1.855 176.804 174.990 -0.069 0.000 1.447 74 C CA 0.390 59.371 59.018 -0.061 0.000 1.773 74 C CB -1.025 26.687 27.740 -0.047 0.000 1.793 74 C HN 0.658 nan 8.230 nan 0.000 0.544 75 G N 0.768 109.521 108.800 -0.078 0.000 2.168 75 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 75 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 75 G C 0.052 174.915 174.900 -0.061 0.000 0.977 75 G CA 0.730 45.788 45.100 -0.069 0.000 0.659 75 G HN 0.757 nan 8.290 nan 0.000 0.533 76 K N 0.039 120.401 120.400 -0.063 0.000 2.109 76 K HA 0.778 5.098 4.320 0.000 0.000 0.243 76 K C 0.421 177.061 176.600 0.067 0.000 1.006 76 K CA -0.025 56.214 56.287 -0.079 0.000 0.917 76 K CB 1.503 33.821 32.500 -0.303 0.000 1.081 76 K HN 0.477 nan 8.250 nan 0.000 0.468 77 A N 1.187 124.072 122.820 0.107 0.000 2.350 77 A HA 0.580 4.900 4.320 0.000 0.000 0.318 77 A C -1.176 176.658 177.584 0.417 0.000 1.132 77 A CA -0.624 51.549 52.037 0.227 0.000 0.811 77 A CB 0.956 20.016 19.000 0.100 0.000 1.313 77 A HN 0.947 nan 8.150 nan 0.000 0.454 78 H N -0.549 118.697 119.070 0.295 0.000 3.016 78 H HA 0.675 5.231 4.556 0.000 0.000 0.362 78 H C -2.060 173.430 175.328 0.270 0.000 1.233 78 H CA -0.848 55.351 56.048 0.252 0.000 1.124 78 H CB 0.650 30.495 29.762 0.138 0.000 1.850 78 H HN 0.527 nan 8.280 nan 0.000 0.549 79 L N 1.496 122.853 121.223 0.224 0.000 2.352 79 L HA 0.663 5.003 4.340 0.000 0.000 0.269 79 L C 0.405 177.411 176.870 0.226 0.000 1.034 79 L CA -0.912 54.049 54.840 0.202 0.000 0.806 79 L CB 1.592 43.744 42.059 0.155 0.000 1.244 79 L HN 0.532 nan 8.230 nan 0.000 0.447 80 R N -0.125 120.526 120.500 0.253 0.000 2.855 80 R HA 0.306 4.646 4.340 0.000 0.000 0.266 80 R C -1.154 175.271 176.300 0.209 0.000 1.034 80 R CA -0.975 55.242 56.100 0.195 0.000 0.944 80 R CB 2.192 32.560 30.300 0.114 0.000 1.219 80 R HN 0.550 nan 8.270 nan 0.000 0.474 81 E N 0.519 120.827 120.200 0.180 0.000 2.324 81 E HA 0.158 4.508 4.350 0.000 0.000 0.271 81 E C -0.201 176.561 176.600 0.270 0.000 1.028 81 E CA -0.188 56.317 56.400 0.175 0.000 0.890 81 E CB 0.821 30.604 29.700 0.138 0.000 1.004 81 E HN 0.688 nan 8.360 nan 0.000 0.431 82 G N 3.755 112.672 108.800 0.195 0.000 2.588 82 G HA2 0.362 4.322 3.960 0.000 0.000 0.281 82 G HA3 0.362 4.322 3.960 0.000 0.000 0.281 82 G C -1.287 173.772 174.900 0.265 0.000 1.236 82 G CA -0.538 44.649 45.100 0.144 0.000 0.969 82 G HN 0.717 nan 8.290 nan 0.000 0.504 83 W N -1.122 120.203 121.300 0.040 0.000 3.127 83 W HA 0.661 5.321 4.660 0.000 0.000 0.330 83 W C -0.255 176.271 176.519 0.013 0.000 1.187 83 W CA -1.591 55.767 57.345 0.023 0.000 1.198 83 W CB 1.075 30.546 29.460 0.018 0.000 1.408 83 W HN 0.457 nan 8.180 nan 0.000 0.529 84 R N 2.452 123.012 120.500 0.100 0.000 2.480 84 R HA 0.384 4.724 4.340 0.000 0.000 0.303 84 R C -0.355 175.954 176.300 0.016 0.000 0.985 84 R CA 0.721 56.831 56.100 0.015 0.000 1.051 84 R CB 0.151 30.485 30.300 0.056 0.000 0.935 84 R HN 0.621 nan 8.270 nan 0.000 0.410 85 A N 2.136 124.898 122.820 -0.096 0.000 2.466 85 A HA 0.423 4.743 4.320 0.000 0.000 0.284 85 A C 0.829 178.369 177.584 -0.073 0.000 1.049 85 A CA -0.438 51.557 52.037 -0.070 0.000 0.760 85 A CB 1.616 20.511 19.000 -0.174 0.000 1.274 85 A HN 0.761 nan 8.150 nan 0.000 0.412 86 G N 1.054 109.836 108.800 -0.031 0.000 2.446 86 G HA2 0.009 3.969 3.960 0.000 0.000 0.217 86 G HA3 0.009 3.969 3.960 0.000 0.000 0.217 86 G C 0.835 175.708 174.900 -0.046 0.000 1.168 86 G CA 0.987 46.068 45.100 -0.032 0.000 0.771 86 G HN 0.738 nan 8.290 nan 0.000 0.551 87 R N -1.162 119.309 120.500 -0.049 0.000 2.673 87 R HA 0.572 4.912 4.340 0.000 0.000 0.281 87 R C -2.177 174.068 176.300 -0.091 0.000 0.991 87 R CA -0.814 55.249 56.100 -0.062 0.000 0.896 87 R CB 1.845 32.121 30.300 -0.041 0.000 1.201 87 R HN 0.133 nan 8.270 nan 0.000 0.457 88 L N 2.964 124.103 121.223 -0.139 0.000 2.406 88 L HA 0.434 4.774 4.340 0.000 0.000 0.270 88 L C -1.229 175.453 176.870 -0.313 0.000 0.982 88 L CA -0.062 54.637 54.840 -0.235 0.000 0.843 88 L CB 1.762 43.632 42.059 -0.314 0.000 1.225 88 L HN 0.605 nan 8.230 nan 0.000 0.412 89 E N 4.289 124.317 120.200 -0.288 0.000 2.183 89 E HA 0.431 4.781 4.350 0.000 0.000 0.271 89 E C -1.323 175.094 176.600 -0.306 0.000 0.919 89 E CA -0.576 55.691 56.400 -0.221 0.000 0.781 89 E CB 1.790 31.448 29.700 -0.070 0.000 1.140 89 E HN 0.356 nan 8.360 nan 0.000 0.402 90 F N 1.360 121.330 119.950 0.033 0.000 2.385 90 F HA 0.194 4.721 4.527 0.000 0.000 0.336 90 F C 0.758 176.585 175.800 0.045 0.000 1.100 90 F CA -0.557 57.471 58.000 0.047 0.000 1.116 90 F CB 1.054 40.077 39.000 0.040 0.000 1.166 90 F HN 0.190 nan 8.300 nan 0.000 0.511 91 Q N 3.500 123.449 119.800 0.248 0.000 2.430 91 Q HA 0.350 4.690 4.340 0.000 0.000 0.245 91 Q C -0.679 175.413 176.000 0.153 0.000 1.021 91 Q CA -0.382 55.515 55.803 0.156 0.000 0.867 91 Q CB 1.069 29.877 28.738 0.117 0.000 1.210 91 Q HN 0.712 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.272 120.200 0.120 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 29.746 29.700 0.076 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440