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 2j7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYVCHFENCG KAFKKHNQLK VHQFSHTQQL PYECPHEGCD KRFSLPSRLK DATA SEQUENCE RHEKVHAGYP CKKDDSCSFV GKTWTLYLKH VAECH 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 Y N 1.156 121.517 120.300 0.101 0.000 2.350 2 Y HA 0.576 5.127 4.550 0.003 0.000 0.340 2 Y C 0.437 176.426 175.900 0.148 0.000 1.006 2 Y CA -0.499 57.672 58.100 0.118 0.000 1.166 2 Y CB 1.046 39.568 38.460 0.103 0.000 1.168 2 Y HN 0.335 nan 8.280 nan 0.000 0.502 3 V N 3.517 123.567 119.914 0.228 0.000 2.435 3 V HA 0.192 4.315 4.120 0.005 0.000 0.290 3 V C -0.154 176.075 176.094 0.225 0.000 1.030 3 V CA -1.203 61.203 62.300 0.177 0.000 0.881 3 V CB 1.621 33.499 31.823 0.093 0.000 0.983 3 V HN 0.932 nan 8.190 nan 0.000 0.445 4 C N 5.552 125.004 119.300 0.254 0.000 2.566 4 C HA 0.323 4.786 4.460 0.005 0.000 0.393 4 C C 1.713 176.805 174.990 0.170 0.000 1.309 4 C CA -0.141 59.045 59.018 0.280 0.000 1.801 4 C CB -0.960 27.064 27.740 0.474 0.000 2.493 4 C HN 1.125 nan 8.230 nan 0.000 0.575 5 H N 2.893 122.037 119.070 0.124 0.000 2.548 5 H HA 0.308 4.867 4.556 0.004 0.000 0.265 5 H C 0.094 175.340 175.328 -0.137 0.000 0.969 5 H CA -0.281 55.743 56.048 -0.039 0.000 1.155 5 H CB -0.626 29.055 29.762 -0.135 0.000 1.394 5 H HN 0.548 nan 8.280 nan 0.000 0.570 6 F N 2.017 121.729 119.950 -0.397 0.000 2.496 6 F HA 0.047 4.576 4.527 0.004 0.000 0.344 6 F C 1.217 176.881 175.800 -0.227 0.000 1.155 6 F CA -0.134 57.625 58.000 -0.401 0.000 1.302 6 F CB 0.481 38.944 39.000 -0.896 0.000 1.159 6 F HN 0.260 nan 8.300 nan 0.000 0.595 7 E N 1.858 122.057 120.200 -0.002 0.000 2.413 7 E HA -0.108 4.245 4.350 0.005 0.000 0.263 7 E C 0.433 177.039 176.600 0.011 0.000 1.015 7 E CA 0.050 56.452 56.400 0.003 0.000 0.916 7 E CB 0.202 29.905 29.700 0.004 0.000 0.947 7 E HN 0.662 nan 8.360 nan 0.000 0.440 8 N N 2.143 120.860 118.700 0.027 0.000 2.735 8 N HA -0.225 4.518 4.740 0.005 0.000 0.248 8 N C -0.942 174.607 175.510 0.065 0.000 1.083 8 N CA 0.981 54.055 53.050 0.040 0.000 0.703 8 N CB -1.423 37.087 38.487 0.039 0.000 1.005 8 N HN 0.495 nan 8.380 nan 0.000 0.550 9 C N -2.507 116.840 119.300 0.077 0.000 3.281 9 C HA 0.737 5.199 4.460 0.005 0.000 0.090 9 C C 1.948 176.995 174.990 0.095 0.000 2.534 9 C CA 1.345 60.442 59.018 0.131 0.000 1.108 9 C CB 0.445 28.331 27.740 0.244 0.000 1.989 9 C HN 1.186 nan 8.230 nan 0.000 0.544 10 G N 1.673 110.542 108.800 0.117 0.000 2.148 10 G HA2 -0.193 3.770 3.960 0.005 0.000 0.254 10 G HA3 -0.193 3.770 3.960 0.005 0.000 0.254 10 G C -0.072 174.839 174.900 0.018 0.000 0.981 10 G CA 0.553 45.696 45.100 0.072 0.000 0.670 10 G HN 0.763 nan 8.290 nan 0.000 0.528 11 K N 0.406 120.807 120.400 0.001 0.000 2.485 11 K HA 0.451 4.774 4.320 0.005 0.000 0.277 11 K C 0.611 177.048 176.600 -0.271 0.000 0.990 11 K CA 0.757 56.915 56.287 -0.216 0.000 0.994 11 K CB 0.667 32.953 32.500 -0.357 0.000 0.906 11 K HN 0.657 nan 8.250 nan 0.000 0.488 12 A N 3.091 125.605 122.820 -0.510 0.000 2.374 12 A HA 0.760 5.082 4.320 0.005 0.000 0.317 12 A C -1.250 175.925 177.584 -0.681 0.000 1.094 12 A CA -0.704 51.127 52.037 -0.343 0.000 0.765 12 A CB 0.588 19.490 19.000 -0.164 0.000 1.268 12 A HN 0.541 nan 8.150 nan 0.000 0.438 13 F N 0.548 120.523 119.950 0.042 0.000 2.569 13 F HA 0.451 4.980 4.527 0.003 0.000 0.312 13 F C 1.070 176.950 175.800 0.134 0.000 1.109 13 F CA -0.715 57.317 58.000 0.054 0.000 0.919 13 F CB 2.676 41.692 39.000 0.028 0.000 1.211 13 F HN 0.777 nan 8.300 nan 0.000 0.446 14 K N 1.405 121.959 120.400 0.257 0.000 2.063 14 K HA -0.055 4.268 4.320 0.005 0.000 0.208 14 K C -0.120 176.678 176.600 0.329 0.000 1.048 14 K CA 1.549 57.967 56.287 0.219 0.000 0.928 14 K CB 0.203 32.786 32.500 0.138 0.000 0.713 14 K HN 0.533 nan 8.250 nan 0.000 0.442 15 K N -0.462 120.103 120.400 0.275 0.000 2.203 15 K HA 0.079 4.402 4.320 0.005 0.000 0.251 15 K C 0.435 176.996 176.600 -0.066 0.000 0.944 15 K CA -0.612 55.774 56.287 0.165 0.000 0.829 15 K CB 1.335 33.882 32.500 0.079 0.000 1.125 15 K HN 0.093 nan 8.250 nan 0.000 0.430 16 H N 2.145 120.867 119.070 -0.581 0.000 2.387 16 H HA -0.157 4.402 4.556 0.004 0.000 0.299 16 H C 1.340 176.413 175.328 -0.426 0.000 1.090 16 H CA 2.163 57.640 56.048 -0.951 0.000 1.332 16 H CB 0.449 29.626 29.762 -0.975 0.000 1.386 16 H HN 0.678 nan 8.280 nan 0.000 0.516 17 N N 0.350 118.973 118.700 -0.128 0.000 2.244 17 N HA -0.117 4.626 4.740 0.005 0.000 0.183 17 N C 2.006 177.385 175.510 -0.219 0.000 1.016 17 N CA 1.023 54.007 53.050 -0.111 0.000 0.866 17 N CB 0.019 38.485 38.487 -0.035 0.000 0.980 17 N HN 0.440 nan 8.380 nan 0.000 0.430 18 Q N -0.503 119.165 119.800 -0.219 0.000 2.124 18 Q HA -0.123 4.220 4.340 0.005 0.000 0.202 18 Q C 1.850 177.417 176.000 -0.721 0.000 0.977 18 Q CA 1.040 56.650 55.803 -0.322 0.000 0.850 18 Q CB -0.136 28.525 28.738 -0.129 0.000 0.901 18 Q HN 0.377 nan 8.270 nan 0.000 0.429 19 L N 1.093 121.932 121.223 -0.641 0.000 2.027 19 L HA -0.171 4.172 4.340 0.005 0.000 0.206 19 L C 1.897 178.445 176.870 -0.535 0.000 1.074 19 L CA 1.798 56.253 54.840 -0.642 0.000 0.745 19 L CB -0.267 41.640 42.059 -0.253 0.000 0.898 19 L HN -0.075 nan 8.230 nan 0.000 0.433 20 K N -0.393 119.681 120.400 -0.542 0.000 2.063 20 K HA -0.073 4.249 4.320 0.005 0.000 0.208 20 K C 2.161 178.250 176.600 -0.852 0.000 1.048 20 K CA 1.620 57.554 56.287 -0.587 0.000 0.928 20 K CB -0.969 31.278 32.500 -0.422 0.000 0.713 20 K HN 0.319 nan 8.250 nan 0.000 0.442 21 V N 0.803 120.372 119.914 -0.575 0.000 2.358 21 V HA -0.243 3.880 4.120 0.005 0.000 0.246 21 V C 2.430 178.311 176.094 -0.354 0.000 1.047 21 V CA 2.122 64.197 62.300 -0.375 0.000 1.035 21 V CB -0.674 31.084 31.823 -0.109 0.000 0.658 21 V HN 0.401 nan 8.190 nan 0.000 0.452 22 H N 0.774 119.528 119.070 -0.527 0.000 2.352 22 H HA -0.188 4.371 4.556 0.005 0.000 0.299 22 H C 2.203 177.269 175.328 -0.436 0.000 1.097 22 H CA 2.144 57.918 56.048 -0.457 0.000 1.311 22 H CB -0.178 29.195 29.762 -0.648 0.000 1.377 22 H HN 0.472 nan 8.280 nan 0.000 0.504 23 Q N -0.939 118.406 119.800 -0.759 0.000 2.364 23 Q HA -0.085 4.258 4.340 0.005 0.000 0.207 23 Q C 1.568 177.212 176.000 -0.595 0.000 0.970 23 Q CA 0.684 56.051 55.803 -0.727 0.000 0.888 23 Q CB -0.015 28.513 28.738 -0.351 0.000 0.951 23 Q HN 0.466 nan 8.270 nan 0.000 0.469 24 F N 0.720 120.444 119.950 -0.376 0.000 2.202 24 F HA -0.223 4.306 4.527 0.004 0.000 0.301 24 F C 2.699 178.293 175.800 -0.344 0.000 1.082 24 F CA 1.387 59.216 58.000 -0.286 0.000 1.313 24 F CB -0.995 37.886 39.000 -0.200 0.000 1.024 24 F HN 0.101 nan 8.300 nan 0.000 0.495 25 S N -0.913 114.599 115.700 -0.313 0.000 2.399 25 S HA -0.214 4.259 4.470 0.005 0.000 0.231 25 S C 1.893 176.242 174.600 -0.419 0.000 1.022 25 S CA 1.483 59.464 58.200 -0.366 0.000 0.983 25 S CB -0.702 62.238 63.200 -0.432 0.000 0.803 25 S HN 0.420 nan 8.310 nan 0.000 0.480 26 H N 2.046 120.816 119.070 -0.499 0.000 2.329 26 H HA 0.064 4.623 4.556 0.005 0.000 0.306 26 H C 2.869 177.938 175.328 -0.431 0.000 1.062 26 H CA 1.964 57.629 56.048 -0.639 0.000 1.364 26 H CB -1.235 27.620 29.762 -1.510 0.000 1.409 26 H HN 0.728 nan 8.280 nan 0.000 0.519 27 T N -0.562 113.848 114.554 -0.240 0.000 2.915 27 T HA -0.112 4.240 4.350 0.005 0.000 0.269 27 T C 1.872 176.558 174.700 -0.023 0.000 1.071 27 T CA 0.929 62.997 62.100 -0.054 0.000 1.132 27 T CB -0.126 68.773 68.868 0.053 0.000 0.878 27 T HN 0.269 nan 8.240 nan 0.000 0.479 28 Q N 0.324 120.097 119.800 -0.045 0.000 2.124 28 Q HA -0.084 4.259 4.340 0.005 0.000 0.202 28 Q C 2.431 178.413 176.000 -0.029 0.000 0.977 28 Q CA 1.230 57.005 55.803 -0.047 0.000 0.850 28 Q CB -0.083 28.618 28.738 -0.061 0.000 0.901 28 Q HN 0.482 nan 8.270 nan 0.000 0.429 29 Q N -0.545 119.241 119.800 -0.023 0.000 2.424 29 Q HA 0.107 4.450 4.340 0.005 0.000 0.204 29 Q C 0.223 176.255 176.000 0.053 0.000 0.933 29 Q CA 0.598 56.408 55.803 0.013 0.000 0.929 29 Q CB 0.703 29.446 28.738 0.009 0.000 1.037 29 Q HN 0.322 nan 8.270 nan 0.000 0.511 30 L N 1.456 122.708 121.223 0.048 0.000 2.637 30 L HA 0.262 4.605 4.340 0.005 0.000 0.241 30 L C -1.887 175.033 176.870 0.083 0.000 1.398 30 L CA -1.222 53.679 54.840 0.102 0.000 0.895 30 L CB 1.421 43.535 42.059 0.092 0.000 1.183 30 L HN -0.145 nan 8.230 nan 0.000 0.497 31 P HA -0.099 nan 4.420 nan 0.000 0.226 31 P C -0.281 176.843 177.300 -0.293 0.000 1.153 31 P CA 0.946 63.932 63.100 -0.190 0.000 0.777 31 P CB -0.018 31.459 31.700 -0.372 0.000 0.794 32 Y N 0.498 120.875 120.300 0.128 0.000 2.518 32 Y HA 0.294 4.847 4.550 0.005 0.000 0.344 32 Y C 0.919 176.945 175.900 0.210 0.000 0.982 32 Y CA -0.709 57.491 58.100 0.166 0.000 1.234 32 Y CB 0.256 38.834 38.460 0.198 0.000 1.114 32 Y HN -0.118 nan 8.280 nan 0.000 0.515 33 E N 2.338 122.677 120.200 0.232 0.000 2.216 33 E HA 0.257 4.610 4.350 0.005 0.000 0.279 33 E C -0.726 176.016 176.600 0.237 0.000 0.997 33 E CA -0.789 55.730 56.400 0.198 0.000 0.817 33 E CB 1.034 30.806 29.700 0.121 0.000 1.096 33 E HN 0.750 nan 8.360 nan 0.000 0.393 34 C N 6.822 126.286 119.300 0.274 0.000 2.634 34 C HA 0.151 4.614 4.460 0.005 0.000 0.418 34 C C -0.993 174.090 174.990 0.155 0.000 1.373 34 C CA -1.286 57.920 59.018 0.313 0.000 1.756 34 C CB 0.026 28.040 27.740 0.457 0.000 2.589 34 C HN 0.686 nan 8.230 nan 0.000 0.602 35 P HA 0.014 nan 4.420 nan 0.000 0.241 35 P C -0.189 177.016 177.300 -0.159 0.000 1.191 35 P CA 0.752 63.807 63.100 -0.075 0.000 0.771 35 P CB -0.155 31.454 31.700 -0.152 0.000 0.929 36 H N 0.870 119.878 119.070 -0.103 0.000 2.803 36 H HA 0.167 4.726 4.556 0.004 0.000 0.330 36 H C 0.441 175.750 175.328 -0.031 0.000 1.057 36 H CA 0.109 56.078 56.048 -0.132 0.000 1.458 36 H CB 0.181 29.739 29.762 -0.339 0.000 1.470 36 H HN 0.049 nan 8.280 nan 0.000 0.560 37 E N 1.510 121.759 120.200 0.082 0.000 2.415 37 E HA 0.123 4.476 4.350 0.005 0.000 0.263 37 E C 0.975 177.624 176.600 0.082 0.000 0.995 37 E CA 0.861 57.299 56.400 0.063 0.000 0.915 37 E CB 0.493 30.217 29.700 0.040 0.000 0.951 37 E HN 0.950 nan 8.360 nan 0.000 0.449 38 G N 2.597 111.436 108.800 0.064 0.000 2.217 38 G HA2 -0.314 3.649 3.960 0.005 0.000 0.246 38 G HA3 -0.314 3.649 3.960 0.005 0.000 0.246 38 G C 0.237 175.171 174.900 0.056 0.000 0.990 38 G CA -0.011 45.120 45.100 0.051 0.000 0.627 38 G HN 0.665 nan 8.290 nan 0.000 0.522 39 C N 2.589 121.952 119.300 0.106 0.000 2.325 39 C HA 0.616 5.079 4.460 0.005 0.000 0.347 39 C C 1.326 176.361 174.990 0.074 0.000 1.263 39 C CA 0.048 59.148 59.018 0.136 0.000 1.806 39 C CB 0.329 28.251 27.740 0.305 0.000 2.405 39 C HN 0.503 nan 8.230 nan 0.000 0.537 40 D N 3.369 123.756 120.400 -0.022 0.000 2.340 40 D HA 0.043 4.686 4.640 0.005 0.000 0.217 40 D C 0.281 176.514 176.300 -0.112 0.000 1.081 40 D CA 0.132 54.074 54.000 -0.096 0.000 0.842 40 D CB -0.069 40.548 40.800 -0.305 0.000 0.934 40 D HN 0.402 nan 8.370 nan 0.000 0.511 41 K N 1.234 121.580 120.400 -0.090 0.000 2.368 41 K HA 0.317 4.639 4.320 0.005 0.000 0.282 41 K C 0.321 176.736 176.600 -0.307 0.000 1.035 41 K CA -0.037 56.080 56.287 -0.284 0.000 0.973 41 K CB 1.270 33.524 32.500 -0.409 0.000 0.957 41 K HN 0.207 nan 8.250 nan 0.000 0.474 42 R N 1.988 122.139 120.500 -0.582 0.000 2.808 42 R HA 0.569 4.912 4.340 0.005 0.000 0.272 42 R C -0.808 174.987 176.300 -0.842 0.000 0.995 42 R CA -0.764 55.102 56.100 -0.390 0.000 0.917 42 R CB 1.344 31.630 30.300 -0.024 0.000 1.217 42 R HN 0.348 nan 8.270 nan 0.000 0.471 43 F N -1.091 118.950 119.950 0.152 0.000 2.643 43 F HA 0.244 4.775 4.527 0.005 0.000 0.314 43 F C 1.136 177.079 175.800 0.238 0.000 1.096 43 F CA -0.849 57.238 58.000 0.146 0.000 0.953 43 F CB 2.096 41.153 39.000 0.094 0.000 1.345 43 F HN 0.592 nan 8.300 nan 0.000 0.468 44 S N -0.178 115.739 115.700 0.362 0.000 2.524 44 S HA 0.409 4.882 4.470 0.005 0.000 0.216 44 S C -0.088 174.676 174.600 0.274 0.000 0.987 44 S CA 0.094 58.483 58.200 0.315 0.000 0.909 44 S CB -0.189 63.122 63.200 0.185 0.000 0.781 44 S HN 0.419 nan 8.310 nan 0.000 0.521 45 L N 0.919 122.187 121.223 0.075 0.000 2.381 45 L HA 0.467 4.810 4.340 0.005 0.000 0.268 45 L C -2.111 174.387 176.870 -0.619 0.000 0.997 45 L CA -2.621 52.066 54.840 -0.256 0.000 0.818 45 L CB 2.195 44.187 42.059 -0.111 0.000 1.310 45 L HN -0.187 nan 8.230 nan 0.000 0.416 46 P HA -0.174 nan 4.420 nan 0.000 0.216 46 P C 1.543 178.643 177.300 -0.333 0.000 1.150 46 P CA 1.424 64.101 63.100 -0.705 0.000 0.837 46 P CB 0.164 31.587 31.700 -0.463 0.000 0.786 47 S N -0.126 115.421 115.700 -0.253 0.000 2.382 47 S HA -0.163 4.310 4.470 0.005 0.000 0.228 47 S C 2.005 176.477 174.600 -0.214 0.000 1.027 47 S CA 0.909 59.003 58.200 -0.177 0.000 0.991 47 S CB -1.007 62.118 63.200 -0.124 0.000 0.823 47 S HN 0.110 nan 8.310 nan 0.000 0.469 48 R N 0.354 120.695 120.500 -0.264 0.000 2.092 48 R HA 0.112 4.455 4.340 0.005 0.000 0.231 48 R C 2.387 178.184 176.300 -0.839 0.000 1.119 48 R CA 1.153 56.992 56.100 -0.434 0.000 0.970 48 R CB -0.667 29.461 30.300 -0.287 0.000 0.864 48 R HN 0.407 nan 8.270 nan 0.000 0.440 49 L N 1.779 122.639 121.223 -0.606 0.000 2.046 49 L HA -0.158 4.185 4.340 0.005 0.000 0.208 49 L C 2.217 178.981 176.870 -0.176 0.000 1.077 49 L CA 1.865 56.482 54.840 -0.373 0.000 0.747 49 L CB -0.442 41.646 42.059 0.048 0.000 0.896 49 L HN -0.030 nan 8.230 nan 0.000 0.432 50 K N -0.581 119.726 120.400 -0.155 0.000 2.026 50 K HA -0.246 4.077 4.320 0.005 0.000 0.208 50 K C 2.450 178.996 176.600 -0.089 0.000 1.048 50 K CA 1.587 57.822 56.287 -0.087 0.000 0.929 50 K CB -0.234 32.216 32.500 -0.083 0.000 0.713 50 K HN 0.305 nan 8.250 nan 0.000 0.439 51 R N -0.341 120.079 120.500 -0.133 0.000 2.091 51 R HA -0.236 4.107 4.340 0.005 0.000 0.238 51 R C 2.355 178.611 176.300 -0.074 0.000 1.136 51 R CA 2.158 58.194 56.100 -0.106 0.000 0.959 51 R CB -0.417 29.808 30.300 -0.124 0.000 0.856 51 R HN 0.405 nan 8.270 nan 0.000 0.437 52 H N 0.392 119.338 119.070 -0.206 0.000 2.387 52 H HA -0.036 4.523 4.556 0.005 0.000 0.299 52 H C 1.571 176.961 175.328 0.103 0.000 1.090 52 H CA 2.093 58.102 56.048 -0.065 0.000 1.332 52 H CB 0.078 29.783 29.762 -0.094 0.000 1.386 52 H HN 0.362 nan 8.280 nan 0.000 0.516 53 E N 0.251 120.432 120.200 -0.033 0.000 2.150 53 E HA -0.141 4.212 4.350 0.005 0.000 0.193 53 E C 2.029 178.623 176.600 -0.011 0.000 0.985 53 E CA 0.843 57.252 56.400 0.015 0.000 0.814 53 E CB 0.074 29.810 29.700 0.059 0.000 0.752 53 E HN 0.534 nan 8.360 nan 0.000 0.466 54 K N 0.444 120.815 120.400 -0.048 0.000 2.097 54 K HA -0.092 4.230 4.320 0.005 0.000 0.205 54 K C 2.142 178.681 176.600 -0.101 0.000 1.050 54 K CA 0.826 57.076 56.287 -0.061 0.000 0.938 54 K CB 0.020 32.486 32.500 -0.057 0.000 0.718 54 K HN -0.029 nan 8.250 nan 0.000 0.442 55 V N 1.133 120.965 119.914 -0.136 0.000 2.343 55 V HA -0.254 3.869 4.120 0.005 0.000 0.247 55 V C 2.137 178.077 176.094 -0.257 0.000 1.051 55 V CA 1.623 63.809 62.300 -0.191 0.000 1.036 55 V CB -0.613 31.103 31.823 -0.180 0.000 0.654 55 V HN 0.395 nan 8.190 nan 0.000 0.451 56 H N 0.072 118.939 119.070 -0.339 0.000 2.387 56 H HA -0.137 4.422 4.556 0.004 0.000 0.299 56 H C 2.312 177.462 175.328 -0.297 0.000 1.099 56 H CA 1.792 57.607 56.048 -0.389 0.000 1.315 56 H CB -0.054 29.343 29.762 -0.608 0.000 1.380 56 H HN 0.474 nan 8.280 nan 0.000 0.513 57 A N 0.996 123.748 122.820 -0.113 0.000 2.066 57 A HA 0.054 4.376 4.320 0.005 0.000 0.218 57 A C 1.952 179.339 177.584 -0.328 0.000 1.157 57 A CA 0.881 52.822 52.037 -0.161 0.000 0.670 57 A CB -0.613 18.326 19.000 -0.102 0.000 0.804 57 A HN 0.387 nan 8.150 nan 0.000 0.453 58 G N -1.817 106.789 108.800 -0.323 0.000 2.489 58 G HA2 0.386 4.348 3.960 0.005 0.000 0.271 58 G HA3 0.386 4.348 3.960 0.005 0.000 0.271 58 G C -0.665 173.883 174.900 -0.586 0.000 1.427 58 G CA -0.413 44.430 45.100 -0.428 0.000 1.057 58 G HN 0.246 nan 8.290 nan 0.000 0.532 59 Y N 1.207 121.471 120.300 -0.059 0.000 2.712 59 Y HA 0.344 4.897 4.550 0.005 0.000 0.328 59 Y C -1.929 173.965 175.900 -0.011 0.000 0.995 59 Y CA -2.210 55.837 58.100 -0.088 0.000 1.283 59 Y CB 1.658 40.061 38.460 -0.094 0.000 1.092 59 Y HN 0.221 nan 8.280 nan 0.000 0.519 60 P HA 0.020 nan 4.420 nan 0.000 0.276 60 P C 0.031 177.524 177.300 0.321 0.000 1.230 60 P CA -0.221 62.949 63.100 0.118 0.000 0.776 60 P CB 1.260 32.965 31.700 0.010 0.000 0.888 61 C N 5.013 124.561 119.300 0.413 0.000 2.629 61 C HA 0.145 4.608 4.460 0.005 0.000 0.410 61 C C 1.366 176.517 174.990 0.268 0.000 1.339 61 C CA 0.081 59.380 59.018 0.467 0.000 1.810 61 C CB -1.355 26.660 27.740 0.458 0.000 2.549 61 C HN 0.518 nan 8.230 nan 0.000 0.589 62 K N 3.622 124.168 120.400 0.243 0.000 2.469 62 K HA 0.076 4.399 4.320 0.005 0.000 0.204 62 K C 1.238 177.869 176.600 0.052 0.000 1.047 62 K CA -0.217 56.144 56.287 0.123 0.000 1.072 62 K CB 0.457 33.031 32.500 0.123 0.000 0.863 62 K HN 0.502 nan 8.250 nan 0.000 0.530 63 K N 1.325 121.736 120.400 0.018 0.000 2.057 63 K HA -0.025 4.297 4.320 0.005 0.000 0.206 63 K C 0.578 177.022 176.600 -0.261 0.000 1.050 63 K CA 1.204 57.422 56.287 -0.113 0.000 0.935 63 K CB 0.118 32.546 32.500 -0.120 0.000 0.715 63 K HN 0.072 nan 8.250 nan 0.000 0.439 64 D N -0.518 119.652 120.400 -0.383 0.000 2.375 64 D HA 0.020 4.663 4.640 0.005 0.000 0.247 64 D C -0.362 175.882 176.300 -0.093 0.000 1.061 64 D CA -0.260 53.571 54.000 -0.281 0.000 0.834 64 D CB 1.562 42.110 40.800 -0.420 0.000 1.247 64 D HN 0.053 nan 8.370 nan 0.000 0.489 65 D N 0.760 121.132 120.400 -0.047 0.000 2.347 65 D HA -0.113 4.530 4.640 0.005 0.000 0.215 65 D C 1.363 177.668 176.300 0.009 0.000 0.976 65 D CA 0.389 54.385 54.000 -0.008 0.000 0.884 65 D CB 0.217 41.014 40.800 -0.005 0.000 0.915 65 D HN 0.119 nan 8.370 nan 0.000 0.526 66 S N -1.086 114.620 115.700 0.010 0.000 2.478 66 S HA 0.015 4.487 4.470 0.005 0.000 0.222 66 S C 0.774 175.416 174.600 0.069 0.000 1.008 66 S CA -0.338 57.882 58.200 0.035 0.000 0.928 66 S CB -0.478 62.743 63.200 0.035 0.000 0.781 66 S HN 0.509 nan 8.310 nan 0.000 0.518 67 C N 3.468 122.823 119.300 0.092 0.000 2.632 67 C HA 0.476 4.939 4.460 0.005 0.000 0.415 67 C C 1.786 176.871 174.990 0.158 0.000 1.332 67 C CA 0.180 59.308 59.018 0.182 0.000 1.874 67 C CB -0.022 27.901 27.740 0.305 0.000 2.596 67 C HN 0.610 nan 8.230 nan 0.000 0.590 68 S N 4.615 120.409 115.700 0.157 0.000 2.572 68 S HA 0.155 4.627 4.470 0.005 0.000 0.228 68 S C -0.019 174.641 174.600 0.100 0.000 0.963 68 S CA -0.390 57.873 58.200 0.105 0.000 0.939 68 S CB -0.312 62.935 63.200 0.079 0.000 0.804 68 S HN 0.763 nan 8.310 nan 0.000 0.480 69 F N 2.584 122.519 119.950 -0.025 0.000 2.495 69 F HA 0.508 5.038 4.527 0.005 0.000 0.365 69 F C -0.550 175.200 175.800 -0.085 0.000 1.090 69 F CA -0.325 57.588 58.000 -0.145 0.000 1.235 69 F CB 0.856 39.526 39.000 -0.551 0.000 1.119 69 F HN -0.023 nan 8.300 nan 0.000 0.562 70 V N 6.367 125.810 119.914 -0.785 0.000 2.447 70 V HA 0.401 4.524 4.120 0.005 0.000 0.292 70 V C 0.367 175.969 176.094 -0.821 0.000 1.021 70 V CA -0.766 61.208 62.300 -0.544 0.000 0.850 70 V CB 1.121 32.776 31.823 -0.279 0.000 1.005 70 V HN 1.038 nan 8.190 nan 0.000 0.426 71 G N 2.829 111.325 108.800 -0.507 0.000 2.406 71 G HA2 0.266 4.229 3.960 0.005 0.000 0.251 71 G HA3 0.266 4.229 3.960 0.005 0.000 0.251 71 G C 0.596 175.561 174.900 0.109 0.000 1.271 71 G CA -0.291 44.743 45.100 -0.110 0.000 0.859 71 G HN 0.792 nan 8.290 nan 0.000 0.540 72 K N 0.012 120.456 120.400 0.073 0.000 2.217 72 K HA 0.007 4.330 4.320 0.005 0.000 0.202 72 K C 1.354 178.119 176.600 0.275 0.000 1.051 72 K CA 1.325 57.677 56.287 0.110 0.000 0.952 72 K CB 0.060 32.593 32.500 0.055 0.000 0.736 72 K HN 0.684 nan 8.250 nan 0.000 0.453 73 T N -4.701 110.054 114.554 0.336 0.000 2.901 73 T HA 0.108 4.461 4.350 0.005 0.000 0.293 73 T C 0.140 174.962 174.700 0.203 0.000 1.084 73 T CA -1.055 61.252 62.100 0.344 0.000 1.008 73 T CB 1.112 70.102 68.868 0.203 0.000 1.170 73 T HN 0.307 nan 8.240 nan 0.000 0.509 74 W N 1.165 122.315 121.300 -0.251 0.000 2.388 74 W HA -0.172 4.490 4.660 0.004 0.000 0.294 74 W C 1.608 178.075 176.519 -0.086 0.000 1.212 74 W CA 1.563 58.640 57.345 -0.447 0.000 1.271 74 W CB -0.472 28.765 29.460 -0.372 0.000 1.126 74 W HN 0.749 nan 8.180 nan 0.000 0.535 75 T N 1.955 116.515 114.554 0.010 0.000 2.684 75 T HA -0.225 4.128 4.350 0.005 0.000 0.267 75 T C 1.870 176.533 174.700 -0.062 0.000 1.036 75 T CA 1.897 63.960 62.100 -0.062 0.000 1.148 75 T CB -0.604 68.278 68.868 0.025 0.000 0.863 75 T HN 0.126 nan 8.240 nan 0.000 0.436 76 L N -0.526 120.730 121.223 0.055 0.000 2.156 76 L HA -0.020 4.323 4.340 0.005 0.000 0.208 76 L C 2.318 179.311 176.870 0.204 0.000 1.095 76 L CA 1.103 56.026 54.840 0.139 0.000 0.770 76 L CB -0.510 41.685 42.059 0.228 0.000 0.914 76 L HN 0.289 nan 8.230 nan 0.000 0.439 77 Y N 0.862 121.197 120.300 0.058 0.000 2.114 77 Y HA -0.237 4.316 4.550 0.005 0.000 0.284 77 Y C 2.296 178.078 175.900 -0.196 0.000 1.143 77 Y CA 1.576 59.709 58.100 0.057 0.000 1.135 77 Y CB -0.194 38.225 38.460 -0.069 0.000 0.980 77 Y HN -0.022 nan 8.280 nan 0.000 0.499 78 L N 0.407 121.323 121.223 -0.511 0.000 2.201 78 L HA -0.186 4.157 4.340 0.005 0.000 0.212 78 L C 2.583 179.210 176.870 -0.404 0.000 1.105 78 L CA 1.549 56.035 54.840 -0.589 0.000 0.775 78 L CB -0.510 41.179 42.059 -0.616 0.000 0.913 78 L HN 0.215 nan 8.230 nan 0.000 0.440 79 K N -0.258 119.969 120.400 -0.288 0.000 2.057 79 K HA -0.265 4.058 4.320 0.005 0.000 0.206 79 K C 2.169 178.593 176.600 -0.294 0.000 1.050 79 K CA 1.630 57.782 56.287 -0.225 0.000 0.935 79 K CB -0.082 32.340 32.500 -0.130 0.000 0.715 79 K HN 0.285 nan 8.250 nan 0.000 0.439 80 H N 0.059 118.843 119.070 -0.476 0.000 2.321 80 H HA -0.067 4.491 4.556 0.005 0.000 0.300 80 H C 1.766 176.745 175.328 -0.583 0.000 1.087 80 H CA 1.976 57.612 56.048 -0.686 0.000 1.319 80 H CB -0.113 28.853 29.762 -1.325 0.000 1.379 80 H HN -0.011 nan 8.280 nan 0.000 0.501 81 V N 0.601 120.183 119.914 -0.555 0.000 2.407 81 V HA -0.261 3.861 4.120 0.005 0.000 0.248 81 V C 2.609 178.490 176.094 -0.355 0.000 1.055 81 V CA 1.691 63.724 62.300 -0.446 0.000 1.049 81 V CB -1.068 30.453 31.823 -0.503 0.000 0.662 81 V HN 0.714 nan 8.190 nan 0.000 0.455 82 A N -0.713 121.903 122.820 -0.340 0.000 1.930 82 A HA -0.113 4.210 4.320 0.005 0.000 0.215 82 A C 2.099 179.526 177.584 -0.261 0.000 1.176 82 A CA 1.283 53.169 52.037 -0.250 0.000 0.632 82 A CB -0.240 18.635 19.000 -0.209 0.000 0.819 82 A HN 0.596 nan 8.150 nan 0.000 0.445 83 E N -1.690 118.308 120.200 -0.336 0.000 2.447 83 E HA 0.112 4.465 4.350 0.005 0.000 0.195 83 E C -0.394 175.970 176.600 -0.393 0.000 1.028 83 E CA -0.207 56.007 56.400 -0.310 0.000 0.876 83 E CB 0.195 29.729 29.700 -0.276 0.000 0.885 83 E HN 0.560 nan 8.360 nan 0.000 0.500 84 C N 0.705 119.653 119.300 -0.587 0.000 2.848 84 C HA 0.425 4.888 4.460 0.005 0.000 0.317 84 C C -0.227 174.369 174.990 -0.657 0.000 1.260 84 C CA -0.995 57.561 59.018 -0.770 0.000 1.656 84 C CB 0.980 27.925 27.740 -1.326 0.000 2.174 84 C HN 0.479 nan 8.230 nan 0.000 0.479 85 H N 0.000 118.949 119.070 -0.202 0.000 2.539 85 H HA 0.000 4.559 4.556 0.005 0.000 0.296 85 H CA 0.000 55.971 56.048 -0.128 0.000 1.023 85 H CB 0.000 29.694 29.762 -0.113 0.000 1.292 85 H HN 0.000 nan 8.280 nan 0.000 0.496