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 1h5b_1_D DATA FIRST_RESID 1 DATA SEQUENCE GDQVEQSPSA LSLHEGTDSA LRcNFTTTMR SVQWFRQNSR GSLISLFYLA DATA SEQUENCE SGTKENGRLK SAFDSKERRY STLHIRDAQL EDSGTYFcAA EASSGAWQLI DATA SEQUENCE FGSGTQLTVM P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 D N 0.864 121.302 120.400 0.063 0.000 4.693 2 D HA 0.011 4.651 4.640 0.001 0.000 0.242 2 D C -0.633 175.712 176.300 0.074 0.000 1.084 2 D CA 1.006 55.044 54.000 0.064 0.000 1.227 2 D CB -0.538 40.293 40.800 0.052 0.000 0.779 2 D HN 0.411 nan 8.370 nan 0.000 0.380 3 Q N 0.083 119.943 119.800 0.100 0.000 2.315 3 Q HA 0.627 4.968 4.340 0.001 0.000 0.273 3 Q C -0.680 175.419 176.000 0.165 0.000 1.053 3 Q CA -0.779 55.090 55.803 0.110 0.000 0.817 3 Q CB 2.766 31.559 28.738 0.093 0.000 1.326 3 Q HN 0.202 nan 8.270 nan 0.000 0.423 4 V N 1.776 121.786 119.914 0.160 0.000 2.409 4 V HA 0.373 4.494 4.120 0.001 0.000 0.291 4 V C -0.165 176.002 176.094 0.122 0.000 1.020 4 V CA -0.559 61.864 62.300 0.204 0.000 0.848 4 V CB 1.905 33.846 31.823 0.197 0.000 0.990 4 V HN 0.576 nan 8.190 nan 0.000 0.430 5 E N 3.982 124.226 120.200 0.073 0.000 2.182 5 E HA 0.358 4.708 4.350 0.001 0.000 0.258 5 E C -0.947 175.664 176.600 0.018 0.000 0.879 5 E CA -0.432 55.995 56.400 0.045 0.000 0.754 5 E CB 1.833 31.552 29.700 0.032 0.000 1.162 5 E HN 0.690 nan 8.360 nan 0.000 0.419 6 Q N 1.326 121.154 119.800 0.046 0.000 2.230 6 Q HA 0.400 4.740 4.340 0.001 0.000 0.248 6 Q C -0.810 175.222 176.000 0.054 0.000 0.915 6 Q CA -0.390 55.450 55.803 0.060 0.000 0.900 6 Q CB 1.493 30.285 28.738 0.091 0.000 1.229 6 Q HN 0.555 nan 8.270 nan 0.000 0.439 7 S N 2.049 117.788 115.700 0.064 0.000 2.536 7 S HA 0.668 5.138 4.470 0.001 0.000 0.271 7 S C -2.841 171.782 174.600 0.039 0.000 1.134 7 S CA -1.342 56.880 58.200 0.036 0.000 0.897 7 S CB 2.157 65.365 63.200 0.012 0.000 1.094 7 S HN 0.376 nan 8.310 nan 0.000 0.473 8 P HA 0.410 nan 4.420 nan 0.000 0.279 8 P C 0.317 177.624 177.300 0.010 0.000 1.276 8 P CA -0.565 62.536 63.100 0.002 0.000 0.801 8 P CB 0.931 32.622 31.700 -0.016 0.000 1.127 9 S N -0.785 114.918 115.700 0.006 0.000 2.414 9 S HA 0.208 4.678 4.470 0.001 0.000 0.227 9 S C 0.936 175.534 174.600 -0.002 0.000 1.022 9 S CA 0.955 59.159 58.200 0.007 0.000 0.958 9 S CB -0.279 62.926 63.200 0.009 0.000 0.797 9 S HN 0.800 nan 8.310 nan 0.000 0.493 10 A N 0.798 123.613 122.820 -0.008 0.000 2.574 10 A HA 0.755 5.075 4.320 0.001 0.000 0.297 10 A C -1.385 176.184 177.584 -0.024 0.000 1.062 10 A CA -0.892 51.138 52.037 -0.012 0.000 0.686 10 A CB 1.127 20.122 19.000 -0.009 0.000 1.285 10 A HN 0.450 nan 8.150 nan 0.000 0.403 11 L N -1.181 120.022 121.223 -0.032 0.000 2.506 11 L HA 0.930 5.270 4.340 0.001 0.000 0.257 11 L C -1.103 175.732 176.870 -0.059 0.000 0.964 11 L CA -0.470 54.339 54.840 -0.051 0.000 0.836 11 L CB 2.183 44.202 42.059 -0.067 0.000 1.384 11 L HN 0.470 nan 8.230 nan 0.000 0.410 12 S N 3.466 119.119 115.700 -0.078 0.000 2.532 12 S HA 0.907 5.377 4.470 0.001 0.000 0.299 12 S C -0.852 173.656 174.600 -0.153 0.000 1.105 12 S CA -0.685 57.455 58.200 -0.099 0.000 1.018 12 S CB 1.689 64.832 63.200 -0.096 0.000 1.021 12 S HN 0.720 nan 8.310 nan 0.000 0.483 13 L N -0.304 120.819 121.223 -0.168 0.000 2.415 13 L HA 0.674 5.014 4.340 0.001 0.000 0.256 13 L C -0.717 176.029 176.870 -0.206 0.000 1.010 13 L CA -0.895 53.818 54.840 -0.212 0.000 0.826 13 L CB 0.556 42.542 42.059 -0.122 0.000 1.405 13 L HN 0.518 nan 8.230 nan 0.000 0.410 14 H N 0.491 119.550 119.070 -0.019 0.000 2.629 14 H HA 0.252 4.809 4.556 0.001 0.000 0.357 14 H C -0.336 174.983 175.328 -0.014 0.000 1.121 14 H CA -0.105 55.936 56.048 -0.013 0.000 1.406 14 H CB 1.052 30.808 29.762 -0.010 0.000 1.456 14 H HN 0.830 nan 8.280 nan 0.000 0.579 15 E N 0.111 120.384 120.200 0.122 0.000 2.413 15 E HA 0.235 4.585 4.350 0.001 0.000 0.263 15 E C 0.705 177.338 176.600 0.054 0.000 1.015 15 E CA 0.198 56.635 56.400 0.061 0.000 0.916 15 E CB 0.420 30.148 29.700 0.048 0.000 0.947 15 E HN 0.833 nan 8.360 nan 0.000 0.440 16 G N 2.598 111.416 108.800 0.030 0.000 2.213 16 G HA2 -0.262 3.698 3.960 0.001 0.000 0.236 16 G HA3 -0.262 3.698 3.960 0.001 0.000 0.236 16 G C 0.352 175.265 174.900 0.021 0.000 0.991 16 G CA 0.223 45.338 45.100 0.024 0.000 0.629 16 G HN 0.653 nan 8.290 nan 0.000 0.517 17 T N 1.969 116.536 114.554 0.021 0.000 2.899 17 T HA 0.540 4.890 4.350 0.001 0.000 0.284 17 T C -0.436 174.245 174.700 -0.031 0.000 1.004 17 T CA -0.022 62.082 62.100 0.008 0.000 1.043 17 T CB 1.367 70.243 68.868 0.015 0.000 1.013 17 T HN 0.221 nan 8.240 nan 0.000 0.518 18 D N 0.863 121.243 120.400 -0.033 0.000 2.185 18 D HA 0.651 5.291 4.640 0.001 0.000 0.247 18 D C -0.321 175.881 176.300 -0.164 0.000 1.027 18 D CA -0.276 53.666 54.000 -0.096 0.000 0.861 18 D CB 1.897 42.730 40.800 0.055 0.000 1.202 18 D HN 0.391 nan 8.370 nan 0.000 0.453 19 S N -0.458 115.025 115.700 -0.363 0.000 2.638 19 S HA 0.840 5.311 4.470 0.001 0.000 0.274 19 S C -1.823 172.522 174.600 -0.426 0.000 1.157 19 S CA -0.585 57.439 58.200 -0.293 0.000 0.826 19 S CB 1.576 64.642 63.200 -0.223 0.000 1.139 19 S HN 0.524 nan 8.310 nan 0.000 0.474 20 A N 1.975 124.659 122.820 -0.228 0.000 2.422 20 A HA 0.783 5.103 4.320 0.001 0.000 0.302 20 A C -1.520 175.974 177.584 -0.151 0.000 1.041 20 A CA -0.595 51.335 52.037 -0.178 0.000 0.708 20 A CB 0.884 19.883 19.000 -0.001 0.000 1.257 20 A HN 0.712 nan 8.150 nan 0.000 0.414 21 L N 1.363 122.466 121.223 -0.199 0.000 2.334 21 L HA 0.733 5.073 4.340 0.001 0.000 0.272 21 L C 0.386 177.272 176.870 0.027 0.000 1.020 21 L CA -0.760 54.017 54.840 -0.105 0.000 0.812 21 L CB 1.754 43.708 42.059 -0.175 0.000 1.264 21 L HN 0.843 nan 8.230 nan 0.000 0.439 22 R N 0.738 121.341 120.500 0.172 0.000 2.686 22 R HA 0.552 4.893 4.340 0.001 0.000 0.283 22 R C -1.785 174.672 176.300 0.261 0.000 0.978 22 R CA -0.461 55.778 56.100 0.232 0.000 0.897 22 R CB 2.176 32.531 30.300 0.092 0.000 1.192 22 R HN 0.724 nan 8.270 nan 0.000 0.457 23 c N 4.532 123.242 118.600 0.184 0.000 2.316 23 c HA 0.550 5.120 4.570 0.001 0.000 0.324 23 c C -1.086 172.692 174.090 -0.520 0.000 1.226 23 c CA -0.686 55.560 56.329 -0.139 0.000 1.450 23 c CB 0.063 42.415 42.510 -0.263 0.000 2.123 23 c HN 0.761 nan 8.230 nan 0.000 0.454 24 N N 4.562 123.008 118.700 -0.424 0.000 2.399 24 N HA 0.565 5.306 4.740 0.001 0.000 0.295 24 N C -1.223 174.039 175.510 -0.413 0.000 1.048 24 N CA -0.066 52.720 53.050 -0.441 0.000 0.886 24 N CB 1.437 39.836 38.487 -0.146 0.000 1.185 24 N HN 0.589 nan 8.380 nan 0.000 0.487 25 F N -0.590 119.424 119.950 0.106 0.000 2.508 25 F HA 0.259 4.787 4.527 0.000 0.000 0.325 25 F C 1.915 177.762 175.800 0.078 0.000 1.090 25 F CA -0.970 57.074 58.000 0.073 0.000 0.945 25 F CB 1.594 40.637 39.000 0.072 0.000 1.156 25 F HN 0.411 nan 8.300 nan 0.000 0.463 26 T N -3.122 111.581 114.554 0.248 0.000 3.067 26 T HA 0.068 4.419 4.350 0.001 0.000 0.261 26 T C 0.560 175.350 174.700 0.151 0.000 1.110 26 T CA 0.895 63.089 62.100 0.156 0.000 1.113 26 T CB -0.408 68.528 68.868 0.114 0.000 0.917 26 T HN 0.727 nan 8.240 nan 0.000 0.499 27 T N -0.245 114.417 114.554 0.180 0.000 2.841 27 T HA 0.532 4.882 4.350 0.001 0.000 0.296 27 T C -0.285 174.506 174.700 0.152 0.000 1.166 27 T CA -0.563 61.619 62.100 0.137 0.000 1.007 27 T CB 1.344 70.268 68.868 0.094 0.000 1.253 27 T HN 0.264 nan 8.240 nan 0.000 0.511 28 T N 1.264 115.886 114.554 0.114 0.000 2.934 28 T HA 0.420 4.770 4.350 0.001 0.000 0.306 28 T C 0.117 174.842 174.700 0.041 0.000 1.042 28 T CA -0.574 61.588 62.100 0.103 0.000 1.145 28 T CB -0.243 68.666 68.868 0.069 0.000 0.982 28 T HN 0.590 nan 8.240 nan 0.000 0.544 29 M N 2.630 122.249 119.600 0.031 0.000 2.456 29 M HA 0.406 4.886 4.480 0.001 0.000 0.324 29 M C 1.220 177.543 176.300 0.038 0.000 1.124 29 M CA -0.861 54.370 55.300 -0.116 0.000 0.959 29 M CB 2.201 34.450 32.600 -0.586 0.000 1.692 29 M HN 0.759 nan 8.290 nan 0.000 0.444 30 R N 0.637 121.099 120.500 -0.065 0.000 2.093 30 R HA 0.034 4.374 4.340 0.001 0.000 0.224 30 R C 0.380 176.717 176.300 0.062 0.000 1.101 30 R CA 0.955 57.029 56.100 -0.043 0.000 0.979 30 R CB 0.353 30.539 30.300 -0.190 0.000 0.877 30 R HN 0.856 nan 8.270 nan 0.000 0.441 31 S N -1.559 114.098 115.700 -0.071 0.000 2.596 31 S HA 0.560 5.031 4.470 0.001 0.000 0.270 31 S C -0.895 173.418 174.600 -0.479 0.000 1.155 31 S CA -1.076 57.020 58.200 -0.173 0.000 0.827 31 S CB 2.348 65.452 63.200 -0.160 0.000 1.130 31 S HN -0.144 nan 8.310 nan 0.000 0.467 32 V N 0.967 120.531 119.914 -0.584 0.000 2.876 32 V HA 0.739 4.859 4.120 0.001 0.000 0.312 32 V C -0.885 175.004 176.094 -0.341 0.000 1.085 32 V CA -0.556 61.409 62.300 -0.558 0.000 0.945 32 V CB 1.804 33.207 31.823 -0.701 0.000 1.017 32 V HN 1.027 nan 8.190 nan 0.000 0.428 33 Q N 1.571 121.169 119.800 -0.337 0.000 2.305 33 Q HA 0.493 4.833 4.340 0.001 0.000 0.271 33 Q C -2.271 173.465 176.000 -0.440 0.000 1.046 33 Q CA -0.508 55.125 55.803 -0.283 0.000 0.798 33 Q CB 2.172 30.757 28.738 -0.255 0.000 1.286 33 Q HN 0.714 nan 8.270 nan 0.000 0.435 34 W N 3.717 124.867 121.300 -0.251 0.000 2.520 34 W HA 0.621 5.282 4.660 0.002 0.000 0.323 34 W C -0.934 175.459 176.519 -0.211 0.000 1.062 34 W CA -0.255 57.063 57.345 -0.044 0.000 1.215 34 W CB 1.094 30.657 29.460 0.171 0.000 1.340 34 W HN 0.504 nan 8.180 nan 0.000 0.516 35 F N 1.363 121.586 119.950 0.456 0.000 2.620 35 F HA 0.629 5.156 4.527 0.000 0.000 0.320 35 F C -0.097 175.853 175.800 0.249 0.000 1.069 35 F CA -1.548 56.637 58.000 0.309 0.000 0.953 35 F CB 1.990 41.161 39.000 0.285 0.000 1.322 35 F HN 0.094 nan 8.300 nan 0.000 0.479 36 R N 1.631 122.297 120.500 0.277 0.000 2.575 36 R HA 0.432 4.772 4.340 0.001 0.000 0.293 36 R C -1.607 174.710 176.300 0.029 0.000 0.983 36 R CA -0.568 55.475 56.100 -0.094 0.000 0.887 36 R CB 1.915 32.004 30.300 -0.351 0.000 1.184 36 R HN 0.840 nan 8.270 nan 0.000 0.445 37 Q N 3.452 123.274 119.800 0.036 0.000 2.353 37 Q HA 0.381 4.721 4.340 0.001 0.000 0.268 37 Q C -1.409 174.599 176.000 0.014 0.000 1.045 37 Q CA -0.851 54.998 55.803 0.078 0.000 0.811 37 Q CB 1.726 30.590 28.738 0.211 0.000 1.305 37 Q HN 0.601 nan 8.270 nan 0.000 0.447 38 N N 1.374 120.080 118.700 0.009 0.000 2.314 38 N HA 0.128 4.869 4.740 0.001 0.000 0.294 38 N C -1.180 174.338 175.510 0.013 0.000 1.029 38 N CA 0.078 53.131 53.050 0.005 0.000 0.845 38 N CB 2.004 40.489 38.487 -0.003 0.000 1.321 38 N HN 0.833 nan 8.380 nan 0.000 0.481 39 S N 1.664 117.373 115.700 0.016 0.000 3.247 39 S HA -0.290 4.180 4.470 0.001 0.000 0.341 39 S C 0.367 174.973 174.600 0.009 0.000 0.924 39 S CA 0.678 58.886 58.200 0.013 0.000 1.323 39 S CB -1.143 62.063 63.200 0.009 0.000 0.918 39 S HN 0.843 nan 8.310 nan 0.000 0.523 40 R N -1.178 119.330 120.500 0.013 0.000 3.502 40 R HA -0.170 4.170 4.340 0.001 0.000 0.266 40 R C 0.996 177.288 176.300 -0.013 0.000 1.077 40 R CA 1.197 57.296 56.100 -0.000 0.000 0.718 40 R CB -2.001 28.296 30.300 -0.006 0.000 1.120 40 R HN 1.091 nan 8.270 nan 0.000 0.457 41 G N -1.453 107.342 108.800 -0.007 0.000 2.641 41 G HA2 0.511 4.471 3.960 0.001 0.000 0.239 41 G HA3 0.511 4.471 3.960 0.001 0.000 0.239 41 G C -0.254 174.629 174.900 -0.029 0.000 1.402 41 G CA -0.424 44.667 45.100 -0.015 0.000 1.046 41 G HN 0.174 nan 8.290 nan 0.000 0.565 42 S N -1.212 114.473 115.700 -0.024 0.000 2.600 42 S HA 0.255 4.725 4.470 0.001 0.000 0.265 42 S C -0.299 174.287 174.600 -0.025 0.000 1.325 42 S CA -0.249 57.929 58.200 -0.037 0.000 1.002 42 S CB 1.012 64.203 63.200 -0.014 0.000 0.921 42 S HN 0.279 nan 8.310 nan 0.000 0.554 43 L N 2.781 123.966 121.223 -0.064 0.000 2.270 43 L HA 0.323 4.664 4.340 0.001 0.000 0.286 43 L C -0.503 176.473 176.870 0.177 0.000 1.059 43 L CA 0.062 54.890 54.840 -0.019 0.000 0.839 43 L CB 0.182 42.029 42.059 -0.354 0.000 1.221 43 L HN 0.482 nan 8.230 nan 0.000 0.431 44 I N 2.032 122.723 120.570 0.202 0.000 2.533 44 I HA 0.045 4.215 4.170 0.001 0.000 0.284 44 I C 0.987 177.291 176.117 0.312 0.000 1.109 44 I CA 0.240 61.660 61.300 0.200 0.000 1.412 44 I CB 0.975 39.027 38.000 0.087 0.000 1.396 44 I HN 0.494 nan 8.210 nan 0.000 0.543 45 S N 5.983 121.842 115.700 0.265 0.000 2.531 45 S HA 0.307 4.777 4.470 0.001 0.000 0.279 45 S C 1.045 175.595 174.600 -0.084 0.000 1.305 45 S CA -0.414 57.808 58.200 0.038 0.000 1.058 45 S CB 0.507 63.698 63.200 -0.015 0.000 0.899 45 S HN 0.500 nan 8.310 nan 0.000 0.493 46 L N 3.981 125.115 121.223 -0.148 0.000 2.349 46 L HA 0.458 4.799 4.340 0.001 0.000 0.200 46 L C -0.461 175.981 176.870 -0.713 0.000 1.064 46 L CA 0.300 54.925 54.840 -0.359 0.000 0.821 46 L CB 0.091 42.072 42.059 -0.129 0.000 1.027 46 L HN 0.571 nan 8.230 nan 0.000 0.476 47 F N -2.098 117.879 119.950 0.045 0.000 2.641 47 F HA 0.360 4.887 4.527 -0.000 0.000 0.308 47 F C -1.008 174.824 175.800 0.053 0.000 1.105 47 F CA -0.899 57.140 58.000 0.066 0.000 0.964 47 F CB 1.739 40.797 39.000 0.097 0.000 1.294 47 F HN -0.268 nan 8.300 nan 0.000 0.442 48 Y N 3.534 123.929 120.300 0.158 0.000 2.361 48 Y HA 0.850 5.401 4.550 0.000 0.000 0.337 48 Y C -2.143 173.808 175.900 0.084 0.000 0.965 48 Y CA -1.272 56.850 58.100 0.036 0.000 1.091 48 Y CB 1.224 39.675 38.460 -0.015 0.000 1.182 48 Y HN 0.488 nan 8.280 nan 0.000 0.450 49 L N 5.383 126.197 121.223 -0.681 0.000 2.472 49 L HA 0.725 5.065 4.340 0.001 0.000 0.260 49 L C 0.144 176.754 176.870 -0.435 0.000 0.963 49 L CA -0.265 54.293 54.840 -0.471 0.000 0.829 49 L CB 2.133 44.134 42.059 -0.096 0.000 1.348 49 L HN 0.740 nan 8.230 nan 0.000 0.408 50 A N 0.489 123.156 122.820 -0.255 0.000 2.382 50 A HA 0.728 5.049 4.320 0.001 0.000 0.228 50 A C 0.545 178.144 177.584 0.024 0.000 1.217 50 A CA 0.662 52.675 52.037 -0.039 0.000 0.923 50 A CB 0.451 19.393 19.000 -0.096 0.000 0.979 50 A HN 0.618 nan 8.150 nan 0.000 0.515 51 S N -3.410 112.281 115.700 -0.015 0.000 2.643 51 S HA 0.518 4.988 4.470 0.001 0.000 0.266 51 S C 0.395 174.950 174.600 -0.076 0.000 1.130 51 S CA 0.522 58.643 58.200 -0.133 0.000 0.817 51 S CB 0.338 63.448 63.200 -0.150 0.000 1.107 51 S HN 2.146 nan 8.310 nan 0.000 0.471 52 G N 1.216 109.951 108.800 -0.108 0.000 2.566 52 G HA2 -0.046 3.915 3.960 0.001 0.000 0.280 52 G HA3 -0.046 3.915 3.960 0.001 0.000 0.280 52 G C 0.135 174.998 174.900 -0.062 0.000 1.225 52 G CA 1.000 46.053 45.100 -0.078 0.000 0.966 52 G HN 2.184 nan 8.290 nan 0.000 0.560 53 T N -2.657 111.854 114.554 -0.073 0.000 2.883 53 T HA 0.765 5.115 4.350 0.001 0.000 0.296 53 T C -0.852 173.771 174.700 -0.128 0.000 1.117 53 T CA -0.442 61.592 62.100 -0.111 0.000 1.006 53 T CB 2.588 71.386 68.868 -0.116 0.000 1.191 53 T HN 0.866 nan 8.240 nan 0.000 0.508 54 K N 0.564 120.819 120.400 -0.243 0.000 2.501 54 K HA 0.560 4.880 4.320 0.001 0.000 0.252 54 K C -1.301 175.081 176.600 -0.363 0.000 0.934 54 K CA -0.704 55.456 56.287 -0.212 0.000 0.797 54 K CB 2.865 35.295 32.500 -0.117 0.000 1.270 54 K HN 0.842 nan 8.250 nan 0.000 0.431 55 E N 2.158 122.334 120.200 -0.040 0.000 2.293 55 E HA 0.352 4.702 4.350 0.001 0.000 0.270 55 E C -1.750 175.017 176.600 0.279 0.000 0.879 55 E CA -0.724 55.714 56.400 0.065 0.000 0.756 55 E CB 1.616 31.320 29.700 0.007 0.000 1.208 55 E HN 0.488 nan 8.360 nan 0.000 0.428 56 N N 2.879 121.798 118.700 0.366 0.000 2.572 56 N HA 0.379 5.120 4.740 0.001 0.000 0.287 56 N C -0.133 175.471 175.510 0.157 0.000 1.136 56 N CA 0.773 53.962 53.050 0.231 0.000 0.900 56 N CB 1.529 40.116 38.487 0.167 0.000 1.484 56 N HN 0.832 nan 8.380 nan 0.000 0.526 57 G N 3.069 111.927 108.800 0.098 0.000 2.556 57 G HA2 -0.340 3.621 3.960 0.001 0.000 0.283 57 G HA3 -0.340 3.621 3.960 0.001 0.000 0.283 57 G C 0.444 175.394 174.900 0.083 0.000 1.177 57 G CA 0.333 45.477 45.100 0.073 0.000 0.978 57 G HN 0.665 nan 8.290 nan 0.000 0.554 58 R N -0.049 120.498 120.500 0.078 0.000 2.320 58 R HA 0.370 4.710 4.340 0.001 0.000 0.211 58 R C 0.584 176.944 176.300 0.101 0.000 0.931 58 R CA 0.010 56.156 56.100 0.076 0.000 1.071 58 R CB -0.079 30.252 30.300 0.051 0.000 1.025 58 R HN 0.342 nan 8.270 nan 0.000 0.495 59 L N 0.783 122.097 121.223 0.152 0.000 2.325 59 L HA 0.469 4.809 4.340 0.001 0.000 0.278 59 L C -0.359 176.652 176.870 0.235 0.000 1.023 59 L CA -0.769 54.198 54.840 0.213 0.000 0.811 59 L CB 1.764 44.014 42.059 0.319 0.000 1.249 59 L HN -0.115 nan 8.230 nan 0.000 0.431 60 K N 1.667 122.087 120.400 0.033 0.000 2.535 60 K HA 0.514 4.834 4.320 0.001 0.000 0.251 60 K C -1.191 175.147 176.600 -0.436 0.000 0.942 60 K CA -0.415 55.728 56.287 -0.239 0.000 0.798 60 K CB 2.083 34.510 32.500 -0.121 0.000 1.267 60 K HN 0.700 nan 8.250 nan 0.000 0.434 61 S N 1.712 116.945 115.700 -0.777 0.000 2.532 61 S HA 0.892 5.363 4.470 0.001 0.000 0.301 61 S C -0.899 173.521 174.600 -0.300 0.000 1.083 61 S CA -0.893 56.966 58.200 -0.569 0.000 1.025 61 S CB 1.915 64.706 63.200 -0.681 0.000 1.056 61 S HN 0.682 nan 8.310 nan 0.000 0.494 62 A N 1.715 124.467 122.820 -0.113 0.000 2.393 62 A HA 0.816 5.137 4.320 0.001 0.000 0.306 62 A C -1.120 176.534 177.584 0.116 0.000 1.050 62 A CA -0.774 51.246 52.037 -0.029 0.000 0.724 62 A CB 0.853 19.827 19.000 -0.044 0.000 1.248 62 A HN 1.250 nan 8.150 nan 0.000 0.424 63 F N 2.042 121.919 119.950 -0.123 0.000 2.599 63 F HA 0.261 4.788 4.527 0.000 0.000 0.367 63 F C -0.044 175.668 175.800 -0.148 0.000 1.517 63 F CA -0.324 57.596 58.000 -0.133 0.000 1.090 63 F CB 0.758 39.711 39.000 -0.077 0.000 1.758 63 F HN 0.659 nan 8.300 nan 0.000 0.550 64 D N 0.321 120.609 120.400 -0.186 0.000 2.398 64 D HA 0.170 4.811 4.640 0.001 0.000 0.210 64 D C 0.352 176.514 176.300 -0.231 0.000 1.094 64 D CA 0.594 54.465 54.000 -0.216 0.000 0.839 64 D CB 0.702 41.429 40.800 -0.122 0.000 0.963 64 D HN 0.098 nan 8.370 nan 0.000 0.506 65 S N 0.371 115.901 115.700 -0.284 0.000 2.549 65 S HA 0.042 4.512 4.470 0.001 0.000 0.279 65 S C 1.398 175.878 174.600 -0.200 0.000 1.321 65 S CA -0.442 57.647 58.200 -0.186 0.000 1.054 65 S CB 1.368 64.472 63.200 -0.161 0.000 0.899 65 S HN 0.311 nan 8.310 nan 0.000 0.497 66 K N 2.610 122.943 120.400 -0.112 0.000 2.211 66 K HA -0.112 4.208 4.320 0.001 0.000 0.203 66 K C 1.125 177.676 176.600 -0.081 0.000 1.050 66 K CA 1.222 57.446 56.287 -0.105 0.000 0.945 66 K CB -0.064 32.400 32.500 -0.059 0.000 0.732 66 K HN 0.589 nan 8.250 nan 0.000 0.451 67 E N 1.665 121.847 120.200 -0.029 0.000 2.285 67 E HA -0.117 4.234 4.350 0.001 0.000 0.194 67 E C 0.163 176.785 176.600 0.036 0.000 0.997 67 E CA 0.362 56.777 56.400 0.024 0.000 0.845 67 E CB -0.434 29.316 29.700 0.085 0.000 0.782 67 E HN 0.332 nan 8.360 nan 0.000 0.491 68 R N 0.556 121.035 120.500 -0.035 0.000 3.336 68 R HA -0.143 4.198 4.340 0.001 0.000 0.260 68 R C 0.456 176.991 176.300 0.391 0.000 1.032 68 R CA 0.492 56.604 56.100 0.019 0.000 0.693 68 R CB -1.163 29.078 30.300 -0.099 0.000 1.134 68 R HN 0.042 nan 8.270 nan 0.000 0.433 69 R N 0.155 120.894 120.500 0.397 0.000 2.397 69 R HA 0.135 4.475 4.340 0.001 0.000 0.241 69 R C -0.075 176.475 176.300 0.417 0.000 0.914 69 R CA 0.607 56.995 56.100 0.479 0.000 1.071 69 R CB 0.393 30.883 30.300 0.317 0.000 1.116 69 R HN 0.485 nan 8.270 nan 0.000 0.524 70 Y N -3.967 116.459 120.300 0.210 0.000 2.677 70 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 70 Y C -1.163 174.835 175.900 0.164 0.000 1.196 70 Y CA -1.392 56.592 58.100 -0.192 0.000 1.059 70 Y CB 0.866 39.250 38.460 -0.126 0.000 1.315 70 Y HN -0.185 nan 8.280 nan 0.000 0.455 71 S N 0.741 116.465 115.700 0.040 0.000 2.564 71 S HA 0.848 5.318 4.470 0.001 0.000 0.274 71 S C -1.241 173.594 174.600 0.392 0.000 1.124 71 S CA 0.049 58.371 58.200 0.205 0.000 0.869 71 S CB 1.585 64.912 63.200 0.213 0.000 1.105 71 S HN 1.413 nan 8.310 nan 0.000 0.472 72 T N 1.149 115.880 114.554 0.295 0.000 2.907 72 T HA 0.752 5.103 4.350 0.001 0.000 0.292 72 T C -1.252 173.316 174.700 -0.220 0.000 1.043 72 T CA -0.769 61.415 62.100 0.140 0.000 1.003 72 T CB 1.434 70.375 68.868 0.121 0.000 1.084 72 T HN 0.573 nan 8.240 nan 0.000 0.483 73 L N 2.592 123.481 121.223 -0.557 0.000 2.372 73 L HA 0.496 4.836 4.340 0.001 0.000 0.274 73 L C -0.875 175.750 176.870 -0.409 0.000 0.988 73 L CA -0.492 53.863 54.840 -0.808 0.000 0.833 73 L CB 1.380 42.489 42.059 -1.584 0.000 1.236 73 L HN 0.965 nan 8.230 nan 0.000 0.410 74 H N 6.160 125.037 119.070 -0.322 0.000 2.459 74 H HA 0.514 5.070 4.556 0.000 0.000 0.332 74 H C -1.268 173.960 175.328 -0.167 0.000 1.094 74 H CA -0.546 55.376 56.048 -0.211 0.000 1.224 74 H CB 1.547 31.220 29.762 -0.149 0.000 1.449 74 H HN 0.644 nan 8.280 nan 0.000 0.484 75 I N 6.559 126.748 120.570 -0.635 0.000 2.382 75 I HA 0.280 4.450 4.170 0.001 0.000 0.286 75 I C 0.079 175.960 176.117 -0.393 0.000 1.002 75 I CA -0.752 60.332 61.300 -0.359 0.000 1.135 75 I CB 1.385 39.190 38.000 -0.325 0.000 1.288 75 I HN 0.461 nan 8.210 nan 0.000 0.448 76 R N 3.607 124.055 120.500 -0.086 0.000 2.604 76 R HA 0.469 4.810 4.340 0.001 0.000 0.287 76 R C -0.452 175.851 176.300 0.006 0.000 0.970 76 R CA -0.593 55.521 56.100 0.024 0.000 0.946 76 R CB 1.303 31.712 30.300 0.181 0.000 1.127 76 R HN 0.574 nan 8.270 nan 0.000 0.473 77 D N 1.324 121.729 120.400 0.009 0.000 2.737 77 D HA -0.204 4.436 4.640 0.001 0.000 0.238 77 D C -0.558 175.743 176.300 0.001 0.000 1.157 77 D CA 0.974 54.980 54.000 0.010 0.000 0.694 77 D CB -0.692 40.121 40.800 0.022 0.000 1.021 77 D HN 0.922 nan 8.370 nan 0.000 0.420 78 A N 1.716 124.524 122.820 -0.019 0.000 2.584 78 A HA 0.237 4.557 4.320 0.001 0.000 0.239 78 A C 0.680 178.269 177.584 0.007 0.000 1.043 78 A CA 0.397 52.423 52.037 -0.019 0.000 0.756 78 A CB 0.361 19.337 19.000 -0.040 0.000 0.963 78 A HN 0.346 nan 8.150 nan 0.000 0.511 79 Q N 1.534 121.344 119.800 0.017 0.000 2.301 79 Q HA 0.411 4.751 4.340 0.001 0.000 0.267 79 Q C 1.225 177.244 176.000 0.032 0.000 1.035 79 Q CA -0.741 55.078 55.803 0.026 0.000 0.856 79 Q CB 1.459 30.214 28.738 0.028 0.000 1.337 79 Q HN 0.723 nan 8.270 nan 0.000 0.450 80 L N 0.936 122.177 121.223 0.031 0.000 2.081 80 L HA -0.248 4.093 4.340 0.001 0.000 0.212 80 L C 1.965 178.858 176.870 0.038 0.000 1.080 80 L CA 1.587 56.446 54.840 0.032 0.000 0.754 80 L CB -0.364 41.712 42.059 0.028 0.000 0.893 80 L HN 0.698 nan 8.230 nan 0.000 0.433 81 E N -0.556 119.667 120.200 0.038 0.000 2.516 81 E HA -0.185 4.165 4.350 0.001 0.000 0.199 81 E C 0.676 177.312 176.600 0.061 0.000 1.069 81 E CA 0.795 57.220 56.400 0.041 0.000 0.876 81 E CB -0.274 29.446 29.700 0.033 0.000 0.843 81 E HN 0.506 nan 8.360 nan 0.000 0.530 82 D N 1.192 121.640 120.400 0.079 0.000 2.323 82 D HA 0.019 4.660 4.640 0.001 0.000 0.209 82 D C 0.156 176.573 176.300 0.195 0.000 0.973 82 D CA 0.247 54.333 54.000 0.143 0.000 0.874 82 D CB 0.116 40.985 40.800 0.114 0.000 0.930 82 D HN 0.001 nan 8.370 nan 0.000 0.521 83 S N 0.052 115.824 115.700 0.119 0.000 2.558 83 S HA 0.420 4.890 4.470 0.001 0.000 0.291 83 S C 0.773 175.438 174.600 0.109 0.000 1.306 83 S CA 0.430 58.701 58.200 0.117 0.000 1.056 83 S CB 1.103 64.340 63.200 0.062 0.000 0.836 83 S HN 0.446 nan 8.310 nan 0.000 0.504 84 G N 1.444 110.316 108.800 0.121 0.000 2.359 84 G HA2 0.320 4.280 3.960 0.001 0.000 0.293 84 G HA3 0.320 4.280 3.960 0.001 0.000 0.293 84 G C -1.376 173.544 174.900 0.032 0.000 1.300 84 G CA -0.926 44.185 45.100 0.018 0.000 0.888 84 G HN 0.612 nan 8.290 nan 0.000 0.541 85 T N 1.029 115.541 114.554 -0.070 0.000 2.758 85 T HA 0.586 4.936 4.350 0.001 0.000 0.285 85 T C -1.116 173.453 174.700 -0.218 0.000 0.981 85 T CA 0.043 62.079 62.100 -0.106 0.000 0.965 85 T CB 0.726 69.499 68.868 -0.158 0.000 0.927 85 T HN 0.360 nan 8.240 nan 0.000 0.448 86 Y N 2.441 122.667 120.300 -0.123 0.000 2.320 86 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 86 Y C -0.190 175.705 175.900 -0.008 0.000 1.055 86 Y CA -1.164 56.986 58.100 0.084 0.000 1.143 86 Y CB 0.705 39.274 38.460 0.182 0.000 1.193 86 Y HN 0.553 nan 8.280 nan 0.000 0.477 87 F N 1.758 121.991 119.950 0.473 0.000 2.546 87 F HA 0.586 5.114 4.527 0.001 0.000 0.320 87 F C -0.278 175.699 175.800 0.295 0.000 1.076 87 F CA -0.929 57.300 58.000 0.382 0.000 0.928 87 F CB 1.516 40.745 39.000 0.380 0.000 1.189 87 F HN 0.442 nan 8.300 nan 0.000 0.465 88 c N 2.679 121.369 118.600 0.151 0.000 2.507 88 c HA 0.954 5.524 4.570 0.001 0.000 0.319 88 c C -0.719 173.235 174.090 -0.228 0.000 1.208 88 c CA -0.242 55.813 56.329 -0.457 0.000 1.619 88 c CB -0.023 41.813 42.510 -1.124 0.000 2.230 88 c HN 0.966 nan 8.230 nan 0.000 0.492 89 A N 3.735 126.339 122.820 -0.360 0.000 2.414 89 A HA 0.954 5.274 4.320 0.001 0.000 0.306 89 A C -0.634 176.707 177.584 -0.405 0.000 1.054 89 A CA -0.000 51.727 52.037 -0.516 0.000 0.724 89 A CB 1.384 19.830 19.000 -0.925 0.000 1.267 89 A HN 1.999 nan 8.150 nan 0.000 0.418 90 A N 1.310 123.907 122.820 -0.371 0.000 2.413 90 A HA 0.813 5.134 4.320 0.001 0.000 0.307 90 A C -0.713 176.669 177.584 -0.337 0.000 1.087 90 A CA -0.477 51.283 52.037 -0.462 0.000 0.750 90 A CB 1.325 19.866 19.000 -0.765 0.000 1.296 90 A HN 0.811 nan 8.150 nan 0.000 0.423 91 E N 0.620 120.623 120.200 -0.329 0.000 2.176 91 E HA 0.596 4.947 4.350 0.001 0.000 0.267 91 E C -0.090 176.380 176.600 -0.217 0.000 0.893 91 E CA -0.475 55.796 56.400 -0.216 0.000 0.761 91 E CB 1.697 31.275 29.700 -0.203 0.000 1.133 91 E HN 0.958 nan 8.360 nan 0.000 0.409 92 A N 2.824 125.585 122.820 -0.099 0.000 2.351 92 A HA 0.200 4.520 4.320 0.001 0.000 0.257 92 A C 1.105 178.709 177.584 0.032 0.000 1.087 92 A CA 0.176 52.199 52.037 -0.023 0.000 0.798 92 A CB 1.193 20.235 19.000 0.071 0.000 1.033 92 A HN 0.717 nan 8.150 nan 0.000 0.488 93 S N 0.585 116.322 115.700 0.062 0.000 2.317 93 S HA -0.009 4.461 4.470 0.001 0.000 0.212 93 S C 0.834 175.642 174.600 0.346 0.000 1.030 93 S CA 1.446 59.721 58.200 0.126 0.000 0.970 93 S CB -0.163 63.084 63.200 0.078 0.000 0.928 93 S HN 0.763 nan 8.310 nan 0.000 0.451 94 S N 0.490 116.322 115.700 0.219 0.000 2.328 94 S HA 0.664 5.134 4.470 0.001 0.000 0.204 94 S C 0.245 174.917 174.600 0.121 0.000 1.475 94 S CA -0.316 57.989 58.200 0.175 0.000 1.148 94 S CB 0.915 64.178 63.200 0.104 0.000 1.077 94 S HN 0.699 nan 8.310 nan 0.000 0.479 95 G N 1.112 109.993 108.800 0.136 0.000 4.120 95 G HA2 0.496 4.456 3.960 0.001 0.000 0.195 95 G HA3 0.496 4.456 3.960 0.001 0.000 0.195 95 G C 0.331 175.260 174.900 0.049 0.000 1.420 95 G CA 0.374 45.524 45.100 0.083 0.000 0.981 95 G HN 0.697 nan 8.290 nan 0.000 0.496 96 A N -3.097 119.796 122.820 0.121 0.000 2.004 96 A HA 0.434 4.754 4.320 0.001 0.000 0.175 96 A C 0.801 178.517 177.584 0.221 0.000 1.902 96 A CA 1.097 53.178 52.037 0.073 0.000 1.457 96 A CB -0.331 18.711 19.000 0.070 0.000 1.593 96 A HN 0.883 nan 8.150 nan 0.000 0.363 97 W N 0.424 121.717 121.300 -0.012 0.000 2.046 97 W HA -0.209 4.452 4.660 0.001 0.000 0.263 97 W C 0.527 177.039 176.519 -0.011 0.000 1.048 97 W CA 0.816 58.153 57.345 -0.013 0.000 0.474 97 W CB -2.147 27.311 29.460 -0.005 0.000 2.069 97 W HN 0.786 nan 8.180 nan 0.000 1.264 98 Q N 0.287 120.200 119.800 0.187 0.000 2.306 98 Q HA 0.513 4.853 4.340 0.001 0.000 0.241 98 Q C 0.165 176.202 176.000 0.062 0.000 0.948 98 Q CA -1.026 54.845 55.803 0.114 0.000 0.886 98 Q CB 1.379 30.173 28.738 0.093 0.000 1.227 98 Q HN 0.148 nan 8.270 nan 0.000 0.457 99 L N 2.947 124.201 121.223 0.052 0.000 2.361 99 L HA 0.321 4.662 4.340 0.001 0.000 0.278 99 L C -0.975 175.898 176.870 0.005 0.000 1.113 99 L CA 0.199 55.026 54.840 -0.022 0.000 0.849 99 L CB 0.350 42.407 42.059 -0.003 0.000 1.155 99 L HN 0.628 nan 8.230 nan 0.000 0.452 100 I N 5.812 126.331 120.570 -0.086 0.000 2.339 100 I HA 0.251 4.421 4.170 0.001 0.000 0.290 100 I C -0.641 175.430 176.117 -0.076 0.000 0.994 100 I CA -0.446 60.857 61.300 0.005 0.000 1.191 100 I CB 0.748 38.752 38.000 0.007 0.000 1.343 100 I HN 0.379 nan 8.210 nan 0.000 0.458 101 F N 3.573 123.533 119.950 0.018 0.000 2.385 101 F HA 0.526 5.053 4.527 0.000 0.000 0.336 101 F C 1.201 177.060 175.800 0.098 0.000 1.100 101 F CA -0.246 57.779 58.000 0.043 0.000 1.116 101 F CB 1.276 40.258 39.000 -0.031 0.000 1.166 101 F HN 0.418 nan 8.300 nan 0.000 0.511 102 G N 0.547 109.525 108.800 0.296 0.000 2.616 102 G HA2 0.230 4.191 3.960 0.001 0.000 0.268 102 G HA3 0.230 4.191 3.960 0.001 0.000 0.268 102 G C 0.537 175.645 174.900 0.347 0.000 1.213 102 G CA -0.570 44.677 45.100 0.245 0.000 0.926 102 G HN 0.642 nan 8.290 nan 0.000 0.523 103 S N -0.595 115.245 115.700 0.234 0.000 2.515 103 S HA 0.310 4.780 4.470 0.001 0.000 0.231 103 S C 1.214 175.921 174.600 0.179 0.000 0.987 103 S CA 0.900 59.236 58.200 0.226 0.000 0.936 103 S CB -0.620 62.657 63.200 0.127 0.000 0.766 103 S HN 1.809 nan 8.310 nan 0.000 0.528 104 G N 0.336 109.166 108.800 0.049 0.000 2.690 104 G HA2 -0.109 3.851 3.960 0.001 0.000 0.686 104 G HA3 -0.109 3.851 3.960 0.001 0.000 0.686 104 G C -0.677 174.109 174.900 -0.191 0.000 1.277 104 G CA -0.748 44.093 45.100 -0.432 0.000 0.799 104 G HN 0.168 nan 8.290 nan 0.000 0.613 105 T N 1.350 115.807 114.554 -0.162 0.000 2.840 105 T HA 0.512 4.862 4.350 0.001 0.000 0.287 105 T C 0.179 174.884 174.700 0.007 0.000 0.991 105 T CA -0.351 61.739 62.100 -0.017 0.000 0.964 105 T CB 1.612 70.521 68.868 0.068 0.000 0.954 105 T HN 0.753 nan 8.240 nan 0.000 0.438 106 Q N 3.935 123.732 119.800 -0.005 0.000 2.361 106 Q HA 0.425 4.765 4.340 0.001 0.000 0.250 106 Q C -1.032 174.994 176.000 0.043 0.000 1.023 106 Q CA -0.687 55.129 55.803 0.021 0.000 0.915 106 Q CB 0.367 29.106 28.738 0.002 0.000 1.238 106 Q HN 0.512 nan 8.270 nan 0.000 0.451 107 L N 4.263 125.548 121.223 0.103 0.000 2.282 107 L HA 0.488 4.828 4.340 0.001 0.000 0.288 107 L C -1.079 175.826 176.870 0.058 0.000 1.033 107 L CA 0.313 55.191 54.840 0.064 0.000 0.807 107 L CB 1.985 44.088 42.059 0.075 0.000 1.209 107 L HN 0.522 nan 8.230 nan 0.000 0.423 108 T N 4.793 119.353 114.554 0.010 0.000 2.815 108 T HA 0.516 4.866 4.350 0.001 0.000 0.289 108 T C -0.713 173.977 174.700 -0.017 0.000 1.000 108 T CA -0.370 61.733 62.100 0.005 0.000 0.958 108 T CB 1.299 70.162 68.868 -0.008 0.000 0.944 108 T HN 0.338 nan 8.240 nan 0.000 0.442 109 V N 5.481 125.395 119.914 0.001 0.000 2.394 109 V HA 0.485 4.606 4.120 0.001 0.000 0.282 109 V C -0.055 176.043 176.094 0.007 0.000 1.031 109 V CA -0.746 61.551 62.300 -0.005 0.000 0.881 109 V CB 1.342 33.172 31.823 0.013 0.000 0.982 109 V HN 0.764 nan 8.190 nan 0.000 0.451 110 M N 7.253 126.857 119.600 0.008 0.000 2.472 110 M HA 0.526 5.006 4.480 0.001 0.000 0.331 110 M C -2.335 174.028 176.300 0.106 0.000 1.170 110 M CA -2.612 52.718 55.300 0.051 0.000 1.009 110 M CB 1.788 34.416 32.600 0.046 0.000 1.672 110 M HN 0.339 nan 8.290 nan 0.000 0.453 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.141 63.100 0.068 0.000 0.800 111 P CB 0.000 31.725 31.700 0.042 0.000 0.726