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 3mhs_1_E DATA FIRST_RESID 5 DATA SEQUENCE DAEIKGIKPK VIEEYSXXXX XGPSNDSWKS LMSSAKDTPL QYDHMNRESL DATA SEQUENCE KKYFNPNAQL IEDPLDKPIQ YRVCEKCGKP LALTAIVDHL E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 A N 0.516 123.336 122.820 0.000 0.000 2.284 6 A HA 0.644 4.964 4.320 -0.000 0.000 0.317 6 A C -0.418 177.167 177.584 0.001 0.000 1.120 6 A CA -0.421 51.616 52.037 0.001 0.000 0.900 6 A CB 1.376 20.377 19.000 0.001 0.000 1.319 6 A HN 0.104 nan 8.150 nan 0.000 0.494 7 E N 0.052 120.252 120.200 0.001 0.000 2.259 7 E HA 0.414 4.764 4.350 -0.000 0.000 0.281 7 E C -0.813 175.788 176.600 0.002 0.000 1.027 7 E CA -0.307 56.094 56.400 0.001 0.000 0.838 7 E CB 0.785 30.486 29.700 0.001 0.000 1.066 7 E HN 0.517 nan 8.360 nan 0.000 0.401 8 I N 4.442 125.013 120.570 0.002 0.000 2.472 8 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 8 I C 0.562 176.681 176.117 0.003 0.000 1.016 8 I CA -0.163 61.138 61.300 0.002 0.000 1.348 8 I CB 0.644 38.645 38.000 0.001 0.000 1.417 8 I HN 0.538 nan 8.210 nan 0.000 0.521 9 K N 4.843 125.246 120.400 0.004 0.000 2.306 9 K HA 0.406 4.726 4.320 -0.000 0.000 0.200 9 K C 0.385 176.988 176.600 0.006 0.000 1.083 9 K CA 0.455 56.745 56.287 0.005 0.000 0.959 9 K CB 0.964 33.467 32.500 0.005 0.000 0.994 9 K HN 0.849 nan 8.250 nan 0.000 0.492 10 G N 0.205 109.009 108.800 0.007 0.000 2.554 10 G HA2 0.426 4.386 3.960 -0.000 0.000 0.306 10 G HA3 0.426 4.386 3.960 -0.000 0.000 0.306 10 G C -1.565 173.341 174.900 0.010 0.000 1.320 10 G CA -0.786 44.319 45.100 0.008 0.000 0.800 10 G HN -0.031 nan 8.290 nan 0.000 0.481 11 I N 1.476 122.054 120.570 0.013 0.000 2.321 11 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 11 I C 0.344 176.475 176.117 0.023 0.000 0.998 11 I CA -0.634 60.676 61.300 0.017 0.000 1.227 11 I CB 1.527 39.538 38.000 0.019 0.000 1.368 11 I HN 0.311 nan 8.210 nan 0.000 0.466 12 K N 7.698 128.114 120.400 0.025 0.000 2.476 12 K HA -0.108 4.212 4.320 -0.000 0.000 0.273 12 K C -1.634 174.988 176.600 0.036 0.000 1.056 12 K CA -0.557 55.748 56.287 0.030 0.000 1.150 12 K CB 0.122 32.643 32.500 0.034 0.000 0.838 12 K HN 0.339 nan 8.250 nan 0.000 0.486 13 P HA -0.223 nan 4.420 nan 0.000 0.218 13 P C 0.956 178.274 177.300 0.031 0.000 1.146 13 P CA 1.236 64.353 63.100 0.027 0.000 0.813 13 P CB 0.204 31.916 31.700 0.018 0.000 0.778 14 K N -0.339 120.082 120.400 0.034 0.000 2.228 14 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 14 K C 1.882 178.515 176.600 0.055 0.000 1.051 14 K CA 0.591 56.897 56.287 0.031 0.000 0.960 14 K CB -0.459 32.057 32.500 0.027 0.000 0.743 14 K HN -0.074 nan 8.250 nan 0.000 0.458 15 V N 1.584 121.559 119.914 0.101 0.000 2.270 15 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 15 V C 2.048 178.254 176.094 0.187 0.000 1.043 15 V CA 1.666 64.094 62.300 0.213 0.000 1.014 15 V CB -0.200 31.733 31.823 0.184 0.000 0.645 15 V HN 0.325 nan 8.190 nan 0.000 0.447 16 I N 0.097 120.733 120.570 0.110 0.000 2.315 16 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 16 I C 2.508 178.655 176.117 0.050 0.000 1.125 16 I CA 2.053 63.401 61.300 0.081 0.000 1.392 16 I CB -0.481 37.549 38.000 0.050 0.000 1.065 16 I HN 0.436 nan 8.210 nan 0.000 0.424 17 E N 0.998 121.213 120.200 0.026 0.000 2.085 17 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 17 E C 2.054 178.629 176.600 -0.040 0.000 0.994 17 E CA 1.609 58.005 56.400 -0.007 0.000 0.801 17 E CB 0.045 29.736 29.700 -0.014 0.000 0.743 17 E HN 0.504 nan 8.360 nan 0.000 0.453 18 E N -2.096 118.049 120.200 -0.092 0.000 2.514 18 E HA -0.019 4.331 4.350 -0.000 0.000 0.215 18 E C 0.685 177.137 176.600 -0.248 0.000 0.946 18 E CA 0.005 56.286 56.400 -0.198 0.000 1.038 18 E CB 0.197 29.724 29.700 -0.288 0.000 1.069 18 E HN 0.257 nan 8.360 nan 0.000 0.503 19 Y N 0.928 121.232 120.300 0.006 0.000 2.453 19 Y HA 0.268 4.818 4.550 -0.000 0.000 0.273 19 Y C 1.046 176.951 175.900 0.007 0.000 1.130 19 Y CA 0.825 58.930 58.100 0.007 0.000 1.271 19 Y CB 0.061 38.525 38.460 0.008 0.000 1.253 19 Y HN -0.110 nan 8.280 nan 0.000 0.512 27 P HA 0.357 nan 4.420 nan 0.000 0.261 27 P C 0.293 177.602 177.300 0.014 0.000 1.173 27 P CA 0.081 63.189 63.100 0.013 0.000 0.760 27 P CB 0.829 32.536 31.700 0.012 0.000 0.783 28 S N 1.493 117.203 115.700 0.018 0.000 2.585 28 S HA 0.067 4.537 4.470 -0.000 0.000 0.273 28 S C 1.029 175.638 174.600 0.015 0.000 1.339 28 S CA -0.320 57.891 58.200 0.018 0.000 1.028 28 S CB 0.183 63.399 63.200 0.025 0.000 0.906 28 S HN 0.544 nan 8.310 nan 0.000 0.528 29 N N 1.649 120.355 118.700 0.011 0.000 2.254 29 N HA 0.105 4.845 4.740 -0.000 0.000 0.190 29 N C -0.304 175.206 175.510 -0.001 0.000 1.107 29 N CA -0.219 52.833 53.050 0.003 0.000 0.869 29 N CB 0.186 38.673 38.487 -0.000 0.000 0.983 29 N HN 0.578 nan 8.380 nan 0.000 0.487 30 D N -0.029 120.376 120.400 0.009 0.000 2.363 30 D HA 0.010 4.650 4.640 -0.000 0.000 0.240 30 D C -0.462 175.839 176.300 0.002 0.000 1.236 30 D CA 0.646 54.650 54.000 0.007 0.000 0.927 30 D CB 1.386 42.199 40.800 0.023 0.000 1.150 30 D HN 0.002 nan 8.370 nan 0.000 0.458 31 S N 0.318 116.008 115.700 -0.017 0.000 2.571 31 S HA 0.203 4.673 4.470 -0.000 0.000 0.284 31 S C 0.917 175.496 174.600 -0.035 0.000 1.128 31 S CA -0.988 57.165 58.200 -0.079 0.000 0.970 31 S CB 0.554 63.652 63.200 -0.169 0.000 1.039 31 S HN 0.580 nan 8.310 nan 0.000 0.485 32 W N 4.577 125.876 121.300 -0.000 0.000 2.392 32 W HA -0.026 4.634 4.660 -0.000 0.000 0.279 32 W C 0.605 177.122 176.519 -0.002 0.000 1.225 32 W CA 0.691 58.035 57.345 -0.001 0.000 1.233 32 W CB -0.606 28.854 29.460 -0.001 0.000 1.122 32 W HN 0.649 nan 8.180 nan 0.000 0.561 33 K N 1.438 121.535 120.400 -0.505 0.000 2.439 33 K HA -0.100 4.220 4.320 -0.000 0.000 0.197 33 K C 2.370 178.869 176.600 -0.170 0.000 1.041 33 K CA 1.382 57.382 56.287 -0.479 0.000 0.970 33 K CB -0.164 31.894 32.500 -0.737 0.000 0.773 33 K HN 0.151 nan 8.250 nan 0.000 0.479 34 S N 0.979 116.617 115.700 -0.103 0.000 2.440 34 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 34 S C 1.765 176.367 174.600 0.003 0.000 1.010 34 S CA 0.841 59.016 58.200 -0.043 0.000 0.972 34 S CB -0.370 62.816 63.200 -0.023 0.000 0.774 34 S HN 0.267 nan 8.310 nan 0.000 0.501 35 L N -0.158 121.095 121.223 0.049 0.000 2.551 35 L HA 0.135 4.474 4.340 -0.000 0.000 0.228 35 L C 2.504 179.406 176.870 0.054 0.000 1.153 35 L CA 0.536 55.416 54.840 0.065 0.000 0.851 35 L CB -0.469 41.654 42.059 0.106 0.000 0.959 35 L HN 0.362 nan 8.230 nan 0.000 0.451 36 M N -0.299 119.325 119.600 0.040 0.000 2.159 36 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 36 M C 2.362 178.673 176.300 0.018 0.000 1.063 36 M CA 1.737 57.058 55.300 0.035 0.000 1.110 36 M CB -0.306 32.305 32.600 0.017 0.000 1.374 36 M HN 0.031 nan 8.290 nan 0.000 0.411 37 S N -0.603 115.100 115.700 0.006 0.000 2.353 37 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 37 S C 2.061 176.664 174.600 0.005 0.000 1.035 37 S CA 1.697 59.898 58.200 0.002 0.000 1.025 37 S CB -0.733 62.465 63.200 -0.004 0.000 0.902 37 S HN 0.686 nan 8.310 nan 0.000 0.440 38 S N 1.302 117.007 115.700 0.009 0.000 2.355 38 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 38 S C 2.099 176.703 174.600 0.008 0.000 1.031 38 S CA 1.170 59.375 58.200 0.009 0.000 0.993 38 S CB -0.537 62.670 63.200 0.013 0.000 0.859 38 S HN 0.510 nan 8.310 nan 0.000 0.453 39 A N 1.430 124.258 122.820 0.015 0.000 1.940 39 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 39 A C 2.097 179.683 177.584 0.004 0.000 1.176 39 A CA 1.712 53.756 52.037 0.011 0.000 0.631 39 A CB -0.603 18.414 19.000 0.028 0.000 0.814 39 A HN 0.640 nan 8.150 nan 0.000 0.446 40 K N -0.619 119.785 120.400 0.007 0.000 2.211 40 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 40 K C 0.467 177.066 176.600 -0.002 0.000 1.047 40 K CA 1.387 57.675 56.287 0.002 0.000 0.935 40 K CB -0.127 32.375 32.500 0.004 0.000 0.728 40 K HN 0.412 nan 8.250 nan 0.000 0.452 41 D N -0.261 120.137 120.400 -0.003 0.000 2.369 41 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 41 D C -0.156 176.139 176.300 -0.008 0.000 1.077 41 D CA 0.435 54.433 54.000 -0.004 0.000 0.842 41 D CB 0.661 41.459 40.800 -0.002 0.000 0.947 41 D HN -0.059 nan 8.370 nan 0.000 0.509 42 T N 2.412 116.959 114.554 -0.012 0.000 2.767 42 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 42 T C -2.275 172.405 174.700 -0.032 0.000 0.973 42 T CA -1.360 60.728 62.100 -0.019 0.000 0.996 42 T CB 2.027 70.883 68.868 -0.019 0.000 0.927 42 T HN -0.145 nan 8.240 nan 0.000 0.456 43 P HA 0.147 nan 4.420 nan 0.000 0.269 43 P C -0.158 177.084 177.300 -0.095 0.000 1.217 43 P CA -0.829 62.240 63.100 -0.052 0.000 0.783 43 P CB 0.349 32.027 31.700 -0.038 0.000 0.898 44 L N 2.240 123.385 121.223 -0.130 0.000 2.615 44 L HA -0.058 4.282 4.340 -0.000 0.000 0.284 44 L C -0.030 176.618 176.870 -0.370 0.000 1.237 44 L CA 1.173 55.869 54.840 -0.240 0.000 0.905 44 L CB -0.270 41.634 42.059 -0.258 0.000 1.149 44 L HN 0.243 nan 8.230 nan 0.000 0.499 45 Q N 4.286 123.847 119.800 -0.399 0.000 2.301 45 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 45 Q C -1.407 174.255 176.000 -0.564 0.000 1.035 45 Q CA -0.486 55.091 55.803 -0.377 0.000 0.856 45 Q CB 1.930 30.567 28.738 -0.167 0.000 1.337 45 Q HN 0.578 nan 8.270 nan 0.000 0.450 46 Y N -0.199 120.052 120.300 -0.083 0.000 2.446 46 Y HA 0.092 4.642 4.550 -0.000 0.000 0.338 46 Y C 1.165 176.984 175.900 -0.135 0.000 1.055 46 Y CA -0.866 57.151 58.100 -0.138 0.000 1.101 46 Y CB 1.142 39.493 38.460 -0.182 0.000 1.221 46 Y HN 0.672 nan 8.280 nan 0.000 0.460 47 D N 0.033 120.415 120.400 -0.030 0.000 2.117 47 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 47 D C 0.752 177.081 176.300 0.049 0.000 0.982 47 D CA 1.704 55.703 54.000 -0.003 0.000 0.828 47 D CB 0.169 40.994 40.800 0.042 0.000 0.967 47 D HN 0.749 nan 8.370 nan 0.000 0.464 48 H N -1.643 117.465 119.070 0.064 0.000 2.767 48 H HA 0.317 4.873 4.556 -0.000 0.000 0.235 48 H C -0.625 174.702 175.328 -0.002 0.000 1.256 48 H CA -0.469 55.595 56.048 0.026 0.000 0.957 48 H CB -0.723 29.043 29.762 0.006 0.000 2.117 48 H HN 0.130 nan 8.280 nan 0.000 0.602 49 M N 2.146 121.721 119.600 -0.041 0.000 1.999 49 M HA 0.166 4.646 4.480 -0.000 0.000 0.299 49 M C -0.078 176.240 176.300 0.029 0.000 0.900 49 M CA -0.389 54.864 55.300 -0.078 0.000 0.904 49 M CB 1.928 34.328 32.600 -0.334 0.000 1.477 49 M HN 0.160 nan 8.290 nan 0.000 0.403 50 N N 3.016 121.744 118.700 0.046 0.000 2.411 50 N HA 0.004 4.744 4.740 -0.000 0.000 0.261 50 N C 0.838 176.397 175.510 0.081 0.000 1.248 50 N CA 0.610 53.704 53.050 0.073 0.000 0.885 50 N CB 1.092 39.627 38.487 0.081 0.000 1.062 50 N HN 0.718 nan 8.380 nan 0.000 0.471 51 R N 3.194 123.745 120.500 0.085 0.000 2.083 51 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 51 R C 1.104 177.449 176.300 0.075 0.000 1.137 51 R CA 1.310 57.459 56.100 0.083 0.000 0.951 51 R CB 0.098 30.434 30.300 0.059 0.000 0.851 51 R HN 0.611 nan 8.270 nan 0.000 0.434 52 E N 0.126 120.368 120.200 0.070 0.000 2.106 52 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 52 E C 2.035 178.688 176.600 0.088 0.000 0.984 52 E CA 1.285 57.723 56.400 0.063 0.000 0.806 52 E CB -0.057 29.675 29.700 0.053 0.000 0.750 52 E HN 0.308 nan 8.360 nan 0.000 0.458 53 S N 0.999 116.786 115.700 0.145 0.000 2.387 53 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 53 S C 2.148 176.944 174.600 0.328 0.000 1.026 53 S CA 0.465 58.831 58.200 0.277 0.000 0.972 53 S CB -0.134 63.258 63.200 0.321 0.000 0.814 53 S HN 0.177 nan 8.310 nan 0.000 0.477 54 L N 1.266 122.611 121.223 0.203 0.000 2.083 54 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 54 L C 2.414 179.410 176.870 0.210 0.000 1.083 54 L CA 1.231 56.186 54.840 0.192 0.000 0.752 54 L CB -0.437 41.626 42.059 0.007 0.000 0.899 54 L HN 0.262 nan 8.230 nan 0.000 0.433 55 K N 0.002 120.470 120.400 0.113 0.000 2.097 55 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 55 K C 2.137 178.740 176.600 0.005 0.000 1.049 55 K CA 1.244 57.567 56.287 0.060 0.000 0.933 55 K CB -0.033 32.483 32.500 0.027 0.000 0.717 55 K HN 0.303 nan 8.250 nan 0.000 0.442 56 K N -0.328 120.028 120.400 -0.074 0.000 2.044 56 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 56 K C 1.695 178.047 176.600 -0.413 0.000 1.049 56 K CA 1.299 57.378 56.287 -0.346 0.000 0.945 56 K CB 0.039 32.136 32.500 -0.671 0.000 0.724 56 K HN 0.160 nan 8.250 nan 0.000 0.440 57 Y N -1.196 119.173 120.300 0.116 0.000 2.458 57 Y HA 0.233 4.783 4.550 -0.000 0.000 0.254 57 Y C 0.388 176.142 175.900 -0.243 0.000 1.120 57 Y CA -0.239 57.851 58.100 -0.016 0.000 1.282 57 Y CB 0.436 38.898 38.460 0.004 0.000 1.109 57 Y HN -0.156 nan 8.280 nan 0.000 0.526 58 F N -0.236 119.776 119.950 0.104 0.000 2.598 58 F HA 0.363 4.890 4.527 -0.000 0.000 0.327 58 F C 0.256 176.073 175.800 0.029 0.000 1.057 58 F CA -1.528 56.508 58.000 0.061 0.000 0.957 58 F CB 0.836 39.864 39.000 0.047 0.000 1.278 58 F HN -0.270 nan 8.300 nan 0.000 0.484 59 N N 2.588 121.396 118.700 0.180 0.000 2.479 59 N HA 0.094 4.834 4.740 -0.000 0.000 0.257 59 N C -1.760 173.816 175.510 0.111 0.000 1.232 59 N CA -0.831 52.282 53.050 0.106 0.000 0.920 59 N CB 0.737 39.268 38.487 0.074 0.000 1.105 59 N HN 0.254 nan 8.380 nan 0.000 0.444 60 P HA -0.051 nan 4.420 nan 0.000 0.220 60 P C 0.181 177.516 177.300 0.058 0.000 1.148 60 P CA 1.285 64.421 63.100 0.061 0.000 0.803 60 P CB 0.385 32.109 31.700 0.040 0.000 0.782 61 N N -0.496 118.237 118.700 0.054 0.000 2.328 61 N HA 0.216 4.956 4.740 -0.000 0.000 0.247 61 N C 0.083 175.626 175.510 0.054 0.000 1.165 61 N CA -0.183 52.896 53.050 0.048 0.000 0.873 61 N CB 0.417 38.926 38.487 0.036 0.000 1.125 61 N HN 0.034 nan 8.380 nan 0.000 0.513 62 A N 0.910 123.774 122.820 0.074 0.000 2.540 62 A HA 0.001 4.321 4.320 -0.000 0.000 0.239 62 A C 0.664 178.276 177.584 0.047 0.000 1.061 62 A CA 0.214 52.298 52.037 0.080 0.000 0.758 62 A CB 0.321 19.402 19.000 0.135 0.000 0.991 62 A HN 0.282 nan 8.150 nan 0.000 0.502 63 Q N 0.515 120.337 119.800 0.036 0.000 2.327 63 Q HA 0.511 4.851 4.340 -0.000 0.000 0.254 63 Q C -1.044 174.946 176.000 -0.017 0.000 0.952 63 Q CA 0.298 56.112 55.803 0.018 0.000 0.884 63 Q CB 0.915 29.663 28.738 0.017 0.000 1.224 63 Q HN 0.651 nan 8.270 nan 0.000 0.422 64 L N 3.697 124.899 121.223 -0.035 0.000 2.438 64 L HA 0.537 4.877 4.340 -0.000 0.000 0.270 64 L C -0.903 175.907 176.870 -0.100 0.000 0.972 64 L CA -0.470 54.284 54.840 -0.144 0.000 0.831 64 L CB 1.714 43.583 42.059 -0.317 0.000 1.273 64 L HN 0.526 nan 8.230 nan 0.000 0.405 65 I N 2.409 122.910 120.570 -0.116 0.000 2.382 65 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 65 I C 0.024 176.072 176.117 -0.115 0.000 1.002 65 I CA -0.391 60.872 61.300 -0.062 0.000 1.135 65 I CB 2.007 39.992 38.000 -0.025 0.000 1.288 65 I HN 0.609 nan 8.210 nan 0.000 0.448 66 E N 6.166 126.309 120.200 -0.095 0.000 2.316 66 E HA 0.039 4.389 4.350 -0.000 0.000 0.275 66 E C -0.684 175.903 176.600 -0.023 0.000 1.029 66 E CA -0.228 56.100 56.400 -0.120 0.000 0.871 66 E CB 0.471 30.119 29.700 -0.087 0.000 1.022 66 E HN 0.456 nan 8.360 nan 0.000 0.418 67 D N 4.742 125.152 120.400 0.016 0.000 2.803 67 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 67 D C -1.784 174.535 176.300 0.031 0.000 1.182 67 D CA 0.470 54.509 54.000 0.066 0.000 0.726 67 D CB -0.525 40.347 40.800 0.119 0.000 0.987 67 D HN 0.505 nan 8.370 nan 0.000 0.412 68 P HA -0.129 nan 4.420 nan 0.000 0.222 68 P C 1.258 178.567 177.300 0.015 0.000 1.147 68 P CA 0.550 63.656 63.100 0.009 0.000 0.790 68 P CB 0.345 32.045 31.700 -0.001 0.000 0.780 69 L N -0.391 120.843 121.223 0.017 0.000 2.741 69 L HA 0.146 4.486 4.340 -0.000 0.000 0.237 69 L C 1.749 178.630 176.870 0.019 0.000 1.178 69 L CA 0.591 55.441 54.840 0.017 0.000 0.973 69 L CB -1.158 40.908 42.059 0.012 0.000 1.255 69 L HN -0.147 nan 8.230 nan 0.000 0.498 70 D N 0.954 121.369 120.400 0.025 0.000 2.104 70 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 70 D C 0.934 177.246 176.300 0.020 0.000 0.994 70 D CA 1.498 55.514 54.000 0.026 0.000 0.830 70 D CB 0.390 41.211 40.800 0.034 0.000 0.959 70 D HN 0.403 nan 8.370 nan 0.000 0.452 71 K N -1.017 119.397 120.400 0.022 0.000 2.466 71 K HA 0.547 4.867 4.320 -0.000 0.000 0.260 71 K C -2.736 173.881 176.600 0.028 0.000 1.011 71 K CA -1.746 54.553 56.287 0.021 0.000 0.871 71 K CB 1.257 33.768 32.500 0.018 0.000 1.404 71 K HN -0.228 nan 8.250 nan 0.000 0.450 72 P HA 0.065 nan 4.420 nan 0.000 0.271 72 P C -0.012 177.330 177.300 0.070 0.000 1.233 72 P CA -0.470 62.658 63.100 0.048 0.000 0.789 72 P CB 0.203 31.930 31.700 0.046 0.000 0.951 73 I N 1.247 121.878 120.570 0.102 0.000 2.741 73 I HA -0.066 4.104 4.170 -0.000 0.000 0.288 73 I C 0.960 177.212 176.117 0.225 0.000 1.192 73 I CA 0.719 62.102 61.300 0.139 0.000 1.426 73 I CB -0.779 37.294 38.000 0.122 0.000 1.367 73 I HN 0.297 nan 8.210 nan 0.000 0.563 74 Q N 7.790 127.691 119.800 0.168 0.000 2.322 74 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 74 Q C -0.791 175.345 176.000 0.227 0.000 0.960 74 Q CA -0.276 55.609 55.803 0.136 0.000 0.934 74 Q CB 1.479 30.259 28.738 0.069 0.000 1.200 74 Q HN 0.626 nan 8.270 nan 0.000 0.435 75 Y N -0.686 119.607 120.300 -0.011 0.000 2.713 75 Y HA 0.681 5.231 4.550 -0.000 0.000 0.335 75 Y C -1.388 174.501 175.900 -0.018 0.000 1.222 75 Y CA -1.272 56.818 58.100 -0.017 0.000 1.061 75 Y CB 1.236 39.683 38.460 -0.022 0.000 1.314 75 Y HN 0.391 nan 8.280 nan 0.000 0.453 76 R N 0.842 121.364 120.500 0.037 0.000 2.867 76 R HA 0.826 5.166 4.340 -0.000 0.000 0.268 76 R C -1.816 174.525 176.300 0.069 0.000 1.014 76 R CA -1.418 54.644 56.100 -0.063 0.000 0.946 76 R CB 2.821 33.098 30.300 -0.039 0.000 1.208 76 R HN 0.546 nan 8.270 nan 0.000 0.477 77 V N 1.013 120.939 119.914 0.020 0.000 2.459 77 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 77 V C 0.132 176.235 176.094 0.016 0.000 1.029 77 V CA -0.945 61.388 62.300 0.055 0.000 0.874 77 V CB 1.674 33.536 31.823 0.066 0.000 0.985 77 V HN 0.866 nan 8.190 nan 0.000 0.438 78 C N 4.800 124.097 119.300 -0.006 0.000 2.634 78 C HA 0.096 4.556 4.460 -0.000 0.000 0.418 78 C C 1.985 177.000 174.990 0.040 0.000 1.373 78 C CA -0.112 58.916 59.018 0.016 0.000 1.756 78 C CB -0.396 27.345 27.740 0.002 0.000 2.589 78 C HN 0.987 nan 8.230 nan 0.000 0.602 79 E N 2.910 123.139 120.200 0.047 0.000 2.150 79 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 79 E C 1.876 178.502 176.600 0.044 0.000 0.985 79 E CA 1.407 57.829 56.400 0.037 0.000 0.814 79 E CB 0.071 29.790 29.700 0.031 0.000 0.752 79 E HN 0.747 nan 8.360 nan 0.000 0.466 80 K N -0.176 120.263 120.400 0.065 0.000 2.067 80 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 80 K C 2.253 178.891 176.600 0.063 0.000 1.048 80 K CA 1.356 57.679 56.287 0.061 0.000 0.954 80 K CB 0.132 32.673 32.500 0.068 0.000 0.737 80 K HN 0.250 nan 8.250 nan 0.000 0.444 81 C N -2.041 117.312 119.300 0.088 0.000 3.336 81 C HA 0.504 4.964 4.460 -0.000 0.000 0.291 81 C C 1.385 176.405 174.990 0.050 0.000 1.363 81 C CA -0.100 58.964 59.018 0.077 0.000 1.737 81 C CB -0.067 27.745 27.740 0.120 0.000 2.274 81 C HN 0.607 nan 8.230 nan 0.000 0.663 82 G N 1.501 110.325 108.800 0.040 0.000 2.155 82 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 82 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 82 G C -0.026 174.883 174.900 0.014 0.000 0.983 82 G CA 0.413 45.530 45.100 0.028 0.000 0.676 82 G HN 0.739 nan 8.290 nan 0.000 0.528 83 K N 1.365 121.754 120.400 -0.019 0.000 2.350 83 K HA 0.338 4.658 4.320 -0.000 0.000 0.279 83 K C -2.182 174.390 176.600 -0.047 0.000 1.027 83 K CA -1.273 54.978 56.287 -0.059 0.000 0.969 83 K CB 0.987 33.403 32.500 -0.140 0.000 0.954 83 K HN 0.096 nan 8.250 nan 0.000 0.474 84 P HA 0.153 nan 4.420 nan 0.000 0.282 84 P C -0.984 176.296 177.300 -0.035 0.000 1.274 84 P CA -0.005 63.105 63.100 0.017 0.000 0.770 84 P CB 0.508 32.059 31.700 -0.249 0.000 0.867 85 L N 2.689 123.944 121.223 0.053 0.000 2.341 85 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 85 L C 0.758 177.668 176.870 0.067 0.000 1.005 85 L CA -1.187 53.650 54.840 -0.005 0.000 0.818 85 L CB 1.833 43.855 42.059 -0.062 0.000 1.259 85 L HN 0.321 nan 8.230 nan 0.000 0.418 86 A N 2.897 125.737 122.820 0.034 0.000 2.483 86 A HA 0.160 4.480 4.320 -0.000 0.000 0.238 86 A C 1.280 178.894 177.584 0.050 0.000 1.070 86 A CA -0.266 51.803 52.037 0.052 0.000 0.770 86 A CB 0.305 19.321 19.000 0.027 0.000 1.008 86 A HN 0.808 nan 8.150 nan 0.000 0.497 87 L N 1.860 123.114 121.223 0.052 0.000 2.127 87 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 87 L C 2.698 179.587 176.870 0.031 0.000 1.089 87 L CA 2.629 57.491 54.840 0.037 0.000 0.757 87 L CB -1.477 40.600 42.059 0.031 0.000 0.899 87 L HN 1.022 nan 8.230 nan 0.000 0.434 88 T N -3.719 110.853 114.554 0.030 0.000 3.118 88 T HA 0.097 4.447 4.350 -0.000 0.000 0.260 88 T C 1.480 176.199 174.700 0.031 0.000 1.139 88 T CA 0.702 62.819 62.100 0.027 0.000 1.085 88 T CB 0.005 68.887 68.868 0.023 0.000 0.934 88 T HN 0.272 nan 8.240 nan 0.000 0.518 89 A N 0.322 123.163 122.820 0.034 0.000 2.390 89 A HA 0.524 4.844 4.320 -0.000 0.000 0.232 89 A C 1.951 179.573 177.584 0.065 0.000 1.233 89 A CA -0.326 51.737 52.037 0.044 0.000 0.907 89 A CB -0.377 18.643 19.000 0.032 0.000 0.967 89 A HN 0.526 nan 8.150 nan 0.000 0.512 90 I N -0.416 120.187 120.570 0.055 0.000 2.252 90 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 90 I C 2.203 178.377 176.117 0.094 0.000 1.102 90 I CA 1.031 62.374 61.300 0.072 0.000 1.385 90 I CB -0.260 37.768 38.000 0.047 0.000 1.064 90 I HN 0.140 nan 8.210 nan 0.000 0.414 91 V N 0.722 120.674 119.914 0.064 0.000 2.343 91 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 91 V C 1.727 177.853 176.094 0.054 0.000 1.051 91 V CA 1.912 64.243 62.300 0.052 0.000 1.036 91 V CB -0.633 31.211 31.823 0.034 0.000 0.654 91 V HN 0.411 nan 8.190 nan 0.000 0.451 92 D N -1.514 118.923 120.400 0.061 0.000 2.355 92 D HA -0.004 4.636 4.640 -0.000 0.000 0.218 92 D C 0.868 177.201 176.300 0.055 0.000 1.004 92 D CA 0.265 54.294 54.000 0.047 0.000 0.880 92 D CB -0.300 40.525 40.800 0.041 0.000 0.911 92 D HN 0.614 nan 8.370 nan 0.000 0.528 93 H N 0.924 120.001 119.070 0.012 0.000 2.899 93 H HA 0.278 4.834 4.556 -0.000 0.000 0.303 93 H C -0.342 174.992 175.328 0.011 0.000 1.042 93 H CA 0.191 56.246 56.048 0.013 0.000 1.479 93 H CB 0.084 29.856 29.762 0.017 0.000 1.493 93 H HN -0.122 nan 8.280 nan 0.000 0.534 94 L N 3.709 124.566 121.223 -0.611 0.000 2.301 94 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 94 L C 0.285 176.879 176.870 -0.460 0.000 1.016 94 L CA -1.372 53.197 54.840 -0.451 0.000 0.821 94 L CB 1.845 43.790 42.059 -0.190 0.000 1.346 94 L HN 0.609 nan 8.230 nan 0.000 0.429 95 E N 0.000 120.058 120.200 -0.237 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 95 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440