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 2wwq_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 175.901 176.300 -0.665 0.000 1.140 1 M CA 0.000 55.055 55.300 -0.409 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.273 0.000 1.302 2 Y N 0.816 121.143 120.300 0.045 0.000 2.553 2 Y HA 0.936 5.486 4.550 0.000 0.000 0.347 2 Y C -0.202 175.739 175.900 0.068 0.000 1.019 2 Y CA -0.845 57.286 58.100 0.052 0.000 1.032 2 Y CB 2.495 40.975 38.460 0.033 0.000 1.284 2 Y HN 0.673 nan 8.280 nan 0.000 0.466 3 A N 1.324 124.321 122.820 0.295 0.000 2.104 3 A HA 0.515 4.835 4.320 0.000 0.000 0.294 3 A C -1.384 176.368 177.584 0.280 0.000 0.988 3 A CA -0.530 51.645 52.037 0.231 0.000 0.992 3 A CB -0.619 18.497 19.000 0.192 0.000 1.198 3 A HN 1.028 nan 8.150 nan 0.000 0.345 4 V N 0.367 120.395 119.914 0.190 0.000 3.036 4 V HA 1.026 5.146 4.120 0.000 0.000 0.308 4 V C -0.163 176.064 176.094 0.223 0.000 1.070 4 V CA -0.477 61.871 62.300 0.081 0.000 1.056 4 V CB 0.979 32.781 31.823 -0.036 0.000 1.084 4 V HN 1.653 nan 8.190 nan 0.000 0.471 5 F N -1.353 118.613 119.950 0.027 0.000 2.678 5 F HA 0.645 5.172 4.527 0.000 0.000 0.308 5 F C -0.676 175.138 175.800 0.024 0.000 1.118 5 F CA -1.448 56.592 58.000 0.066 0.000 0.959 5 F CB 1.544 40.600 39.000 0.093 0.000 1.305 5 F HN 0.566 nan 8.300 nan 0.000 0.443 6 Q N 1.117 121.115 119.800 0.331 0.000 2.244 6 Q HA 0.350 4.690 4.340 0.000 0.000 0.278 6 Q C -0.127 176.022 176.000 0.250 0.000 1.093 6 Q CA 0.572 56.505 55.803 0.216 0.000 0.916 6 Q CB 0.898 29.792 28.738 0.259 0.000 1.159 6 Q HN 0.714 nan 8.270 nan 0.000 0.384 7 S N 2.708 118.427 115.700 0.031 0.000 2.593 7 S HA 0.449 4.919 4.470 0.000 0.000 0.236 7 S C 0.730 175.417 174.600 0.146 0.000 0.991 7 S CA -0.038 58.205 58.200 0.072 0.000 0.963 7 S CB 0.506 63.673 63.200 -0.055 0.000 0.865 7 S HN 0.978 nan 8.310 nan 0.000 0.488 8 G N 1.966 110.839 108.800 0.121 0.000 3.597 8 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 8 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 8 G C 0.923 175.855 174.900 0.053 0.000 1.792 8 G CA -0.102 45.062 45.100 0.107 0.000 1.219 8 G HN 0.560 nan 8.290 nan 0.000 0.577 9 G N 0.936 109.767 108.800 0.050 0.000 2.650 9 G HA2 0.415 4.375 3.960 0.000 0.000 0.214 9 G HA3 0.415 4.375 3.960 0.000 0.000 0.214 9 G C 0.734 175.624 174.900 -0.016 0.000 1.136 9 G CA 1.742 46.857 45.100 0.024 0.000 0.789 9 G HN 0.690 nan 8.290 nan 0.000 0.536 10 K N -1.111 119.261 120.400 -0.046 0.000 2.261 10 K HA 0.581 4.901 4.320 0.000 0.000 0.242 10 K C -0.569 175.870 176.600 -0.268 0.000 1.083 10 K CA -0.701 55.474 56.287 -0.187 0.000 0.880 10 K CB 1.527 33.855 32.500 -0.287 0.000 1.353 10 K HN -0.011 nan 8.250 nan 0.000 0.486 11 Q N 0.029 119.541 119.800 -0.479 0.000 2.552 11 Q HA 0.450 4.790 4.340 0.000 0.000 0.289 11 Q C -1.243 174.172 176.000 -0.974 0.000 1.097 11 Q CA -0.977 54.501 55.803 -0.542 0.000 0.812 11 Q CB 2.272 30.780 28.738 -0.384 0.000 1.460 11 Q HN 0.450 nan 8.270 nan 0.000 0.452 12 H N 0.328 118.908 119.070 -0.816 0.000 3.046 12 H HA 0.213 4.769 4.556 0.000 0.000 0.363 12 H C -0.849 174.060 175.328 -0.698 0.000 1.203 12 H CA -0.729 54.915 56.048 -0.674 0.000 1.169 12 H CB 1.556 30.977 29.762 -0.568 0.000 1.851 12 H HN 0.621 nan 8.280 nan 0.000 0.546 13 R N 1.429 121.881 120.500 -0.081 0.000 2.637 13 R HA 0.366 4.706 4.340 0.000 0.000 0.269 13 R C -0.642 175.790 176.300 0.221 0.000 1.089 13 R CA -0.498 55.674 56.100 0.121 0.000 1.177 13 R CB 0.671 31.118 30.300 0.244 0.000 1.091 13 R HN 0.227 nan 8.270 nan 0.000 0.540 14 V N 1.610 121.681 119.914 0.263 0.000 2.567 14 V HA 0.183 4.303 4.120 0.000 0.000 0.289 14 V C 0.844 176.986 176.094 0.079 0.000 1.049 14 V CA 0.365 62.791 62.300 0.211 0.000 0.969 14 V CB 1.644 33.581 31.823 0.190 0.000 0.995 14 V HN 1.026 nan 8.190 nan 0.000 0.471 15 S N 3.115 118.850 115.700 0.058 0.000 2.578 15 S HA 0.271 4.741 4.470 0.000 0.000 0.228 15 S C 0.261 174.857 174.600 -0.006 0.000 1.022 15 S CA 0.336 58.539 58.200 0.006 0.000 0.967 15 S CB -0.050 63.159 63.200 0.015 0.000 0.914 15 S HN 1.151 nan 8.310 nan 0.000 0.515 16 E N 1.155 121.364 120.200 0.014 0.000 5.927 16 E HA 0.009 4.359 4.350 0.000 0.000 0.230 16 E C 0.917 177.520 176.600 0.005 0.000 1.566 16 E CA 0.984 57.389 56.400 0.008 0.000 1.286 16 E CB -1.472 28.225 29.700 -0.006 0.000 0.975 16 E HN 1.257 nan 8.360 nan 0.000 0.314 17 G N 3.092 111.900 108.800 0.013 0.000 2.184 17 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 17 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 17 G C 0.122 175.028 174.900 0.010 0.000 0.975 17 G CA 0.568 45.674 45.100 0.010 0.000 0.642 17 G HN 0.568 nan 8.290 nan 0.000 0.536 18 Q N 1.160 120.966 119.800 0.010 0.000 2.312 18 Q HA 0.514 4.854 4.340 0.000 0.000 0.263 18 Q C 0.402 176.407 176.000 0.008 0.000 0.995 18 Q CA -0.068 55.738 55.803 0.004 0.000 0.853 18 Q CB 1.665 30.401 28.738 -0.003 0.000 1.300 18 Q HN 0.462 nan 8.270 nan 0.000 0.448 19 T N -1.115 113.440 114.554 0.002 0.000 2.932 19 T HA 0.350 4.700 4.350 0.000 0.000 0.312 19 T C 0.168 174.855 174.700 -0.022 0.000 1.071 19 T CA -0.510 61.590 62.100 -0.001 0.000 1.128 19 T CB 0.465 69.329 68.868 -0.007 0.000 0.984 19 T HN 0.287 nan 8.240 nan 0.000 0.549 20 V N 2.385 122.281 119.914 -0.029 0.000 2.841 20 V HA 0.657 4.777 4.120 0.000 0.000 0.310 20 V C -0.206 175.842 176.094 -0.078 0.000 1.090 20 V CA -1.131 61.120 62.300 -0.082 0.000 0.930 20 V CB 2.135 33.880 31.823 -0.131 0.000 1.014 20 V HN 0.980 nan 8.190 nan 0.000 0.425 21 R N 4.037 124.463 120.500 -0.123 0.000 2.476 21 R HA 0.780 5.120 4.340 0.000 0.000 0.305 21 R C -1.596 174.641 176.300 -0.104 0.000 0.965 21 R CA -0.326 55.699 56.100 -0.126 0.000 0.867 21 R CB 1.676 31.813 30.300 -0.272 0.000 1.176 21 R HN 0.850 nan 8.270 nan 0.000 0.447 22 L N -0.028 121.194 121.223 -0.002 0.000 2.322 22 L HA 0.669 5.009 4.340 0.000 0.000 0.252 22 L C -0.301 176.671 176.870 0.169 0.000 1.055 22 L CA -1.286 53.577 54.840 0.039 0.000 0.849 22 L CB 1.009 43.056 42.059 -0.020 0.000 1.446 22 L HN 0.332 nan 8.230 nan 0.000 0.416 23 E N 1.580 121.892 120.200 0.187 0.000 2.652 23 E HA -0.014 4.336 4.350 0.000 0.000 0.255 23 E C -0.420 176.318 176.600 0.230 0.000 0.952 23 E CA 0.240 56.766 56.400 0.209 0.000 0.947 23 E CB 0.352 30.155 29.700 0.173 0.000 0.912 23 E HN 0.515 nan 8.360 nan 0.000 0.489 24 K N 3.680 124.235 120.400 0.258 0.000 2.569 24 K HA -0.063 4.257 4.320 0.000 0.000 0.280 24 K C -0.225 176.462 176.600 0.146 0.000 0.984 24 K CA 0.856 57.272 56.287 0.214 0.000 1.064 24 K CB 0.115 32.739 32.500 0.206 0.000 0.866 24 K HN 0.646 nan 8.250 nan 0.000 0.492 25 L N 1.552 122.846 121.223 0.119 0.000 3.569 25 L HA 0.397 4.737 4.340 0.000 0.000 0.178 25 L C 0.205 177.084 176.870 0.015 0.000 1.286 25 L CA -0.109 54.787 54.840 0.093 0.000 0.952 25 L CB 0.085 42.242 42.059 0.163 0.000 1.540 25 L HN 0.874 nan 8.230 nan 0.000 0.661 26 D N -0.995 119.412 120.400 0.012 0.000 2.692 26 D HA 0.405 5.046 4.640 0.000 0.000 0.290 26 D C -0.638 175.644 176.300 -0.030 0.000 1.281 26 D CA -0.465 53.507 54.000 -0.047 0.000 0.804 26 D CB 3.232 44.004 40.800 -0.046 0.000 1.331 26 D HN 0.164 nan 8.370 nan 0.000 0.432 27 I N -0.638 119.902 120.570 -0.049 0.000 7.538 27 I HA 0.076 4.247 4.170 0.000 0.000 0.310 27 I C -0.844 175.288 176.117 0.024 0.000 1.843 27 I CA -0.074 61.220 61.300 -0.010 0.000 2.036 27 I CB -0.309 37.697 38.000 0.011 0.000 3.670 27 I HN 0.913 nan 8.210 nan 0.000 0.171 28 A N 4.976 127.829 122.820 0.055 0.000 2.327 28 A HA 0.634 4.954 4.320 0.000 0.000 0.255 28 A C 0.622 178.313 177.584 0.178 0.000 1.099 28 A CA 0.511 52.629 52.037 0.136 0.000 0.801 28 A CB 0.188 19.234 19.000 0.076 0.000 1.062 28 A HN 1.127 nan 8.150 nan 0.000 0.496 29 T N -0.895 113.760 114.554 0.168 0.000 2.940 29 T HA 0.501 4.851 4.350 0.000 0.000 0.309 29 T C 0.791 175.524 174.700 0.056 0.000 1.056 29 T CA 0.447 62.591 62.100 0.074 0.000 1.137 29 T CB 0.070 68.905 68.868 -0.056 0.000 0.976 29 T HN 2.607 nan 8.240 nan 0.000 0.547 30 G N 1.400 110.232 108.800 0.054 0.000 2.728 30 G HA2 0.083 4.043 3.960 0.000 0.000 0.294 30 G HA3 0.083 4.043 3.960 0.000 0.000 0.294 30 G C -0.581 174.345 174.900 0.042 0.000 1.342 30 G CA -0.232 44.892 45.100 0.040 0.000 0.866 30 G HN 1.473 nan 8.290 nan 0.000 0.534 31 E N -2.125 118.091 120.200 0.027 0.000 8.073 31 E HA -0.020 4.330 4.350 0.000 0.000 0.466 31 E C 0.369 176.978 176.600 0.015 0.000 0.782 31 E CA 0.889 57.298 56.400 0.016 0.000 1.366 31 E CB -0.973 28.734 29.700 0.012 0.000 0.986 31 E HN 1.749 nan 8.360 nan 0.000 0.263 32 T N -1.368 113.183 114.554 -0.005 0.000 2.909 32 T HA 0.657 5.007 4.350 0.000 0.000 0.286 32 T C -0.258 174.407 174.700 -0.058 0.000 1.002 32 T CA -0.658 61.431 62.100 -0.018 0.000 1.074 32 T CB 1.852 70.707 68.868 -0.022 0.000 0.984 32 T HN 0.521 nan 8.240 nan 0.000 0.495 33 V N 1.409 121.262 119.914 -0.101 0.000 2.808 33 V HA 0.691 4.811 4.120 0.000 0.000 0.308 33 V C -1.920 173.948 176.094 -0.378 0.000 1.099 33 V CA -0.695 61.470 62.300 -0.224 0.000 0.920 33 V CB 2.264 33.964 31.823 -0.205 0.000 1.014 33 V HN 1.077 nan 8.190 nan 0.000 0.425 34 E N 5.143 125.054 120.200 -0.481 0.000 2.266 34 E HA 0.626 4.976 4.350 0.000 0.000 0.268 34 E C -1.629 174.587 176.600 -0.641 0.000 0.879 34 E CA -0.181 55.957 56.400 -0.437 0.000 0.762 34 E CB 2.084 31.654 29.700 -0.218 0.000 1.199 34 E HN 0.542 nan 8.360 nan 0.000 0.422 35 F N 1.260 121.127 119.950 -0.139 0.000 2.359 35 F HA 0.455 4.982 4.527 0.000 0.000 0.370 35 F C 0.680 176.398 175.800 -0.137 0.000 1.077 35 F CA -0.707 57.206 58.000 -0.145 0.000 1.136 35 F CB 1.353 40.131 39.000 -0.370 0.000 1.387 35 F HN 0.651 nan 8.300 nan 0.000 0.468 36 A N 1.223 124.065 122.820 0.037 0.000 2.337 36 A HA 0.211 4.531 4.320 0.000 0.000 0.227 36 A C 1.203 178.811 177.584 0.039 0.000 1.259 36 A CA 0.075 52.121 52.037 0.015 0.000 0.870 36 A CB -0.360 18.611 19.000 -0.049 0.000 0.927 36 A HN 0.609 nan 8.150 nan 0.000 0.497 37 E N -0.480 119.812 120.200 0.155 0.000 2.465 37 E HA 0.142 4.492 4.350 0.000 0.000 0.191 37 E C 0.362 177.249 176.600 0.479 0.000 1.053 37 E CA -0.190 56.376 56.400 0.276 0.000 0.869 37 E CB 0.053 29.964 29.700 0.351 0.000 0.977 37 E HN 0.235 nan 8.360 nan 0.000 0.483 38 V N 2.047 122.176 119.914 0.359 0.000 2.681 38 V HA -0.063 4.057 4.120 0.000 0.000 0.306 38 V C -0.044 176.250 176.094 0.333 0.000 1.077 38 V CA 0.786 63.292 62.300 0.344 0.000 1.224 38 V CB 0.080 32.032 31.823 0.216 0.000 0.879 38 V HN 0.414 nan 8.190 nan 0.000 0.494 39 L N 4.721 126.093 121.223 0.248 0.000 3.088 39 L HA 0.813 5.153 4.340 0.000 0.000 0.337 39 L C -0.641 176.274 176.870 0.074 0.000 1.293 39 L CA -0.251 54.675 54.840 0.143 0.000 0.784 39 L CB 0.828 42.886 42.059 -0.002 0.000 1.215 39 L HN 0.665 nan 8.230 nan 0.000 0.581 40 M N 1.937 121.602 119.600 0.108 0.000 2.635 40 M HA 0.643 5.123 4.480 0.000 0.000 0.283 40 M C -2.328 174.039 176.300 0.112 0.000 1.014 40 M CA -0.653 54.698 55.300 0.084 0.000 0.850 40 M CB 1.655 34.297 32.600 0.070 0.000 1.798 40 M HN 0.378 nan 8.290 nan 0.000 0.552 41 I N 1.898 122.525 120.570 0.096 0.000 2.647 41 I HA 1.071 5.241 4.170 0.000 0.000 0.295 41 I C -0.536 175.639 176.117 0.098 0.000 1.078 41 I CA -0.715 60.645 61.300 0.100 0.000 1.048 41 I CB 2.449 40.498 38.000 0.081 0.000 1.239 41 I HN 1.116 nan 8.210 nan 0.000 0.421 42 A N 3.503 126.391 122.820 0.114 0.000 1.884 42 A HA 0.290 4.610 4.320 0.000 0.000 0.243 42 A C -0.911 176.745 177.584 0.120 0.000 1.556 42 A CA -0.621 51.491 52.037 0.125 0.000 1.608 42 A CB -1.083 18.025 19.000 0.180 0.000 0.932 42 A HN 0.838 nan 8.150 nan 0.000 0.813 43 N N 0.807 119.543 118.700 0.060 0.000 2.378 43 N HA 0.418 5.158 4.740 0.000 0.000 0.243 43 N C 1.279 176.783 175.510 -0.011 0.000 1.137 43 N CA 0.879 53.936 53.050 0.012 0.000 0.862 43 N CB 0.698 39.194 38.487 0.016 0.000 1.116 43 N HN 1.434 nan 8.380 nan 0.000 0.499 44 G N 0.444 109.249 108.800 0.008 0.000 2.194 44 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 44 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 44 G C 0.774 175.686 174.900 0.019 0.000 0.987 44 G CA -0.094 45.009 45.100 0.005 0.000 0.635 44 G HN 0.356 nan 8.290 nan 0.000 0.520 45 E N -0.094 120.120 120.200 0.024 0.000 2.476 45 E HA 0.437 4.787 4.350 0.000 0.000 0.199 45 E C 0.896 177.514 176.600 0.030 0.000 1.021 45 E CA 0.545 56.959 56.400 0.023 0.000 0.907 45 E CB 0.323 30.035 29.700 0.020 0.000 0.974 45 E HN 0.498 nan 8.360 nan 0.000 0.489 46 E N -0.478 119.748 120.200 0.042 0.000 2.309 46 E HA -0.135 4.215 4.350 0.000 0.000 0.250 46 E C -0.869 175.756 176.600 0.042 0.000 1.120 46 E CA 0.562 56.991 56.400 0.048 0.000 0.730 46 E CB -1.604 28.120 29.700 0.040 0.000 1.271 46 E HN 0.121 nan 8.360 nan 0.000 0.396 47 V N 0.549 120.491 119.914 0.046 0.000 2.154 47 V HA 0.366 4.486 4.120 0.000 0.000 0.265 47 V C 0.814 176.935 176.094 0.045 0.000 1.293 47 V CA -0.167 62.157 62.300 0.040 0.000 1.205 47 V CB -0.057 31.789 31.823 0.038 0.000 1.306 47 V HN 0.344 nan 8.190 nan 0.000 0.479 48 K N 3.609 124.033 120.400 0.039 0.000 2.485 48 K HA 0.464 4.784 4.320 0.000 0.000 0.277 48 K C -0.269 176.351 176.600 0.033 0.000 0.990 48 K CA 0.109 56.417 56.287 0.035 0.000 0.994 48 K CB 0.788 33.303 32.500 0.025 0.000 0.906 48 K HN 0.826 nan 8.250 nan 0.000 0.488 49 I N -2.487 118.102 120.570 0.032 0.000 3.074 49 I HA 0.585 4.755 4.170 0.000 0.000 0.310 49 I C 0.143 176.269 176.117 0.015 0.000 1.153 49 I CA -0.844 60.473 61.300 0.028 0.000 0.993 49 I CB 2.520 40.544 38.000 0.040 0.000 1.237 49 I HN 0.663 nan 8.210 nan 0.000 0.443 50 G N 2.068 110.873 108.800 0.009 0.000 3.342 50 G HA2 0.412 4.372 3.960 0.000 0.000 0.252 50 G HA3 0.412 4.372 3.960 0.000 0.000 0.252 50 G C 0.256 175.148 174.900 -0.013 0.000 1.011 50 G CA 0.472 45.568 45.100 -0.006 0.000 0.869 50 G HN 0.738 nan 8.290 nan 0.000 0.514 51 V N -1.510 118.404 119.914 -0.001 0.000 2.997 51 V HA 0.655 4.775 4.120 0.000 0.000 0.311 51 V C -2.262 173.822 176.094 -0.017 0.000 1.066 51 V CA -2.622 59.678 62.300 -0.000 0.000 1.039 51 V CB 1.164 33.003 31.823 0.026 0.000 1.081 51 V HN -0.037 nan 8.190 nan 0.000 0.467 52 P HA 0.245 nan 4.420 nan 0.000 0.264 52 P C -0.479 176.856 177.300 0.058 0.000 1.193 52 P CA 0.327 63.362 63.100 -0.107 0.000 0.763 52 P CB -0.243 31.434 31.700 -0.038 0.000 0.810 53 F N -0.408 119.565 119.950 0.038 0.000 1.479 53 F HA -0.255 4.272 4.527 0.000 0.000 0.125 53 F C 0.247 176.074 175.800 0.044 0.000 0.185 53 F CA 0.289 58.317 58.000 0.047 0.000 0.413 53 F CB -1.064 37.964 39.000 0.046 0.000 1.450 53 F HN 0.112 nan 8.300 nan 0.000 0.634 54 V N 1.285 121.381 119.914 0.304 0.000 2.378 54 V HA 0.384 4.504 4.120 0.000 0.000 0.288 54 V C -0.529 175.641 176.094 0.126 0.000 1.016 54 V CA -0.564 61.837 62.300 0.168 0.000 0.840 54 V CB 1.691 33.596 31.823 0.138 0.000 0.994 54 V HN 0.677 nan 8.190 nan 0.000 0.431 55 D N 3.439 123.892 120.400 0.088 0.000 2.198 55 D HA 0.588 5.228 4.640 0.000 0.000 0.245 55 D C 0.923 177.243 176.300 0.034 0.000 1.079 55 D CA 1.105 55.132 54.000 0.045 0.000 0.854 55 D CB 1.416 42.237 40.800 0.035 0.000 1.148 55 D HN 0.852 nan 8.370 nan 0.000 0.456 56 G N 2.210 111.019 108.800 0.015 0.000 2.176 56 G HA2 -0.053 3.907 3.960 0.000 0.000 0.232 56 G HA3 -0.053 3.907 3.960 0.000 0.000 0.232 56 G C 0.436 175.343 174.900 0.013 0.000 0.986 56 G CA -0.180 44.926 45.100 0.010 0.000 0.643 56 G HN 0.868 nan 8.290 nan 0.000 0.522 57 G N -1.212 107.600 108.800 0.021 0.000 2.569 57 G HA2 0.942 4.902 3.960 0.000 0.000 0.300 57 G HA3 0.942 4.902 3.960 0.000 0.000 0.300 57 G C -0.361 174.547 174.900 0.013 0.000 1.269 57 G CA 0.199 45.311 45.100 0.020 0.000 0.959 57 G HN 1.476 nan 8.290 nan 0.000 0.478 58 V N -1.905 118.009 119.914 0.000 0.000 3.158 58 V HA 0.766 4.886 4.120 0.000 0.000 0.311 58 V C -0.620 175.456 176.094 -0.030 0.000 1.181 58 V CA -1.299 60.991 62.300 -0.017 0.000 1.054 58 V CB 1.919 33.718 31.823 -0.040 0.000 1.085 58 V HN 0.665 nan 8.190 nan 0.000 0.446 59 I N 1.226 121.757 120.570 -0.065 0.000 2.439 59 I HA 0.479 4.649 4.170 0.000 0.000 0.283 59 I C -0.199 175.894 176.117 -0.041 0.000 1.023 59 I CA -0.414 60.825 61.300 -0.102 0.000 1.100 59 I CB 1.712 39.507 38.000 -0.343 0.000 1.238 59 I HN 0.635 nan 8.210 nan 0.000 0.445 60 K N 4.886 125.272 120.400 -0.023 0.000 2.098 60 K HA 0.912 5.232 4.320 0.000 0.000 0.258 60 K C -0.642 175.974 176.600 0.026 0.000 0.973 60 K CA -0.649 55.629 56.287 -0.015 0.000 0.898 60 K CB 2.335 34.824 32.500 -0.018 0.000 1.057 60 K HN 0.675 nan 8.250 nan 0.000 0.447 61 A N 1.604 124.448 122.820 0.041 0.000 2.599 61 A HA 0.366 4.686 4.320 0.000 0.000 0.294 61 A C -1.791 175.830 177.584 0.061 0.000 1.055 61 A CA -0.698 51.384 52.037 0.075 0.000 0.683 61 A CB 1.566 20.662 19.000 0.160 0.000 1.278 61 A HN 0.650 nan 8.150 nan 0.000 0.412 62 E N 0.324 120.561 120.200 0.062 0.000 2.191 62 E HA 0.595 4.945 4.350 0.000 0.000 0.274 62 E C -1.103 175.545 176.600 0.079 0.000 0.948 62 E CA -0.386 56.046 56.400 0.053 0.000 0.802 62 E CB 1.714 31.437 29.700 0.039 0.000 1.137 62 E HN 0.569 nan 8.360 nan 0.000 0.397 63 V N 5.161 125.125 119.914 0.083 0.000 2.408 63 V HA 0.199 4.319 4.120 0.000 0.000 0.267 63 V C -0.181 175.968 176.094 0.091 0.000 1.047 63 V CA -0.664 61.703 62.300 0.111 0.000 0.937 63 V CB 0.771 32.671 31.823 0.130 0.000 0.999 63 V HN 0.565 nan 8.190 nan 0.000 0.472 64 V N 3.345 123.317 119.914 0.097 0.000 2.240 64 V HA 0.864 4.984 4.120 0.000 0.000 0.265 64 V C 0.530 176.686 176.094 0.104 0.000 1.073 64 V CA -0.378 61.968 62.300 0.077 0.000 0.857 64 V CB -0.455 31.405 31.823 0.062 0.000 1.114 64 V HN 1.550 nan 8.190 nan 0.000 0.469 65 A N 3.350 126.219 122.820 0.081 0.000 4.207 65 A HA -0.098 4.222 4.320 0.000 0.000 0.604 65 A C 0.176 177.859 177.584 0.166 0.000 0.810 65 A CA 1.051 53.114 52.037 0.042 0.000 0.449 65 A CB -1.087 17.919 19.000 0.011 0.000 3.445 65 A HN 2.025 nan 8.150 nan 0.000 0.518 66 H N -0.005 119.144 119.070 0.132 0.000 2.864 66 H HA 0.886 5.442 4.556 0.000 0.000 0.354 66 H C 0.183 175.335 175.328 -0.294 0.000 1.208 66 H CA -0.472 55.609 56.048 0.055 0.000 1.191 66 H CB 1.719 31.511 29.762 0.050 0.000 1.889 66 H HN 2.180 nan 8.280 nan 0.000 0.574 67 G N 0.048 108.375 108.800 -0.789 0.000 2.430 67 G HA2 0.267 4.227 3.960 0.000 0.000 0.300 67 G HA3 0.267 4.227 3.960 0.000 0.000 0.300 67 G C -1.199 173.106 174.900 -0.991 0.000 1.330 67 G CA -1.116 43.465 45.100 -0.865 0.000 0.813 67 G HN 0.519 nan 8.290 nan 0.000 0.487 68 R N -0.618 119.419 120.500 -0.772 0.000 2.583 68 R HA 0.514 4.854 4.340 0.000 0.000 0.268 68 R C 1.205 177.270 176.300 -0.393 0.000 1.101 68 R CA 0.279 55.815 56.100 -0.940 0.000 1.180 68 R CB 0.866 30.599 30.300 -0.944 0.000 1.128 68 R HN 0.673 nan 8.270 nan 0.000 0.568 69 G N 0.437 109.044 108.800 -0.322 0.000 2.580 69 G HA2 0.164 4.124 3.960 0.000 0.000 0.225 69 G HA3 0.164 4.124 3.960 0.000 0.000 0.225 69 G C -0.605 174.251 174.900 -0.072 0.000 1.521 69 G CA 0.027 45.106 45.100 -0.036 0.000 1.068 69 G HN 0.589 nan 8.290 nan 0.000 0.564 70 E N -1.861 118.302 120.200 -0.062 0.000 2.390 70 E HA 0.580 4.930 4.350 0.000 0.000 0.277 70 E C -1.095 175.459 176.600 -0.077 0.000 0.939 70 E CA -1.180 55.185 56.400 -0.059 0.000 0.769 70 E CB 1.677 31.370 29.700 -0.011 0.000 1.251 70 E HN 0.324 nan 8.360 nan 0.000 0.450 71 K N 0.936 121.293 120.400 -0.073 0.000 2.172 71 K HA 0.635 4.955 4.320 0.000 0.000 0.276 71 K C -1.021 175.564 176.600 -0.024 0.000 1.013 71 K CA -0.658 55.585 56.287 -0.075 0.000 0.913 71 K CB 1.206 33.663 32.500 -0.072 0.000 1.055 71 K HN 0.646 nan 8.250 nan 0.000 0.461 72 V N 1.036 120.954 119.914 0.005 0.000 2.888 72 V HA 0.579 4.699 4.120 0.000 0.000 0.309 72 V C -0.967 175.147 176.094 0.033 0.000 1.114 72 V CA -1.192 61.123 62.300 0.025 0.000 0.940 72 V CB 1.870 33.722 31.823 0.048 0.000 1.021 72 V HN 0.510 nan 8.190 nan 0.000 0.426 73 K N 3.926 124.336 120.400 0.017 0.000 2.248 73 K HA 0.554 4.874 4.320 0.000 0.000 0.281 73 K C -0.752 175.859 176.600 0.019 0.000 1.054 73 K CA -0.523 55.770 56.287 0.010 0.000 0.903 73 K CB 1.524 34.019 32.500 -0.008 0.000 1.077 73 K HN 0.635 nan 8.250 nan 0.000 0.474 74 I N 4.608 125.197 120.570 0.031 0.000 2.291 74 I HA 0.170 4.340 4.170 0.000 0.000 0.290 74 I C 0.052 176.182 176.117 0.022 0.000 1.050 74 I CA -0.744 60.580 61.300 0.040 0.000 1.245 74 I CB 0.702 38.741 38.000 0.065 0.000 1.405 74 I HN 0.046 nan 8.210 nan 0.000 0.478 75 V N 7.476 127.400 119.914 0.016 0.000 2.459 75 V HA 0.369 4.489 4.120 0.000 0.000 0.295 75 V C 0.183 176.304 176.094 0.044 0.000 1.029 75 V CA -0.855 61.448 62.300 0.004 0.000 0.874 75 V CB 2.123 33.934 31.823 -0.019 0.000 0.985 75 V HN 0.582 nan 8.190 nan 0.000 0.438 76 K N 4.926 125.346 120.400 0.033 0.000 2.339 76 K HA 0.603 4.923 4.320 0.000 0.000 0.264 76 K C -1.285 175.341 176.600 0.043 0.000 0.986 76 K CA -0.287 56.061 56.287 0.102 0.000 0.866 76 K CB 1.729 34.344 32.500 0.190 0.000 1.103 76 K HN 0.589 nan 8.250 nan 0.000 0.441 77 F N 2.104 122.048 119.950 -0.010 0.000 2.581 77 F HA 0.501 5.028 4.527 0.000 0.000 0.311 77 F C -1.305 174.550 175.800 0.092 0.000 1.113 77 F CA -0.843 57.131 58.000 -0.043 0.000 0.935 77 F CB 1.676 40.635 39.000 -0.068 0.000 1.232 77 F HN 0.304 nan 8.300 nan 0.000 0.445 78 R N 4.621 124.653 120.500 -0.780 0.000 2.422 78 R HA 0.450 4.790 4.340 0.000 0.000 0.307 78 R C -1.040 174.596 176.300 -1.107 0.000 1.004 78 R CA -0.870 54.830 56.100 -0.667 0.000 0.882 78 R CB 0.737 30.932 30.300 -0.176 0.000 1.164 78 R HN 0.759 nan 8.270 nan 0.000 0.489 79 R N 2.269 122.161 120.500 -1.014 0.000 2.734 79 R HA 0.245 4.585 4.340 0.000 0.000 0.266 79 R C -0.103 176.100 176.300 -0.161 0.000 1.044 79 R CA -0.380 55.486 56.100 -0.390 0.000 1.128 79 R CB 0.209 30.543 30.300 0.057 0.000 1.010 79 R HN 0.669 nan 8.270 nan 0.000 0.461 80 R N -1.468 119.016 120.500 -0.027 0.000 3.892 80 R HA -0.146 4.194 4.340 0.000 0.000 0.441 80 R C -0.447 175.860 176.300 0.012 0.000 1.052 80 R CA 1.858 57.964 56.100 0.011 0.000 1.190 80 R CB -1.166 29.135 30.300 0.002 0.000 1.808 80 R HN 0.803 nan 8.270 nan 0.000 0.538 81 K N -1.942 118.453 120.400 -0.010 0.000 2.367 81 K HA 0.419 4.739 4.320 0.000 0.000 0.260 81 K C 0.151 176.845 176.600 0.156 0.000 0.980 81 K CA -0.386 55.927 56.287 0.044 0.000 1.412 81 K CB -0.033 32.473 32.500 0.011 0.000 2.934 81 K HN 0.133 nan 8.250 nan 0.000 0.985 82 H N -0.622 118.479 119.070 0.052 0.000 3.038 82 H HA 0.264 4.820 4.556 0.000 0.000 0.238 82 H C -1.803 173.605 175.328 0.133 0.000 1.246 82 H CA -0.369 55.727 56.048 0.079 0.000 0.966 82 H CB -0.062 29.738 29.762 0.064 0.000 2.394 82 H HN 0.380 nan 8.280 nan 0.000 0.633 83 Y N 1.869 122.143 120.300 -0.044 0.000 2.326 83 Y HA 0.504 5.054 4.550 0.000 0.000 0.329 83 Y C -1.090 174.818 175.900 0.014 0.000 0.973 83 Y CA -0.899 57.183 58.100 -0.030 0.000 1.162 83 Y CB 0.617 39.039 38.460 -0.064 0.000 1.147 83 Y HN 0.213 nan 8.280 nan 0.000 0.456 84 R N 4.507 124.720 120.500 -0.479 0.000 2.740 84 R HA 0.572 4.912 4.340 0.000 0.000 0.273 84 R C -2.025 173.843 176.300 -0.720 0.000 0.998 84 R CA -1.372 54.353 56.100 -0.625 0.000 0.900 84 R CB 2.465 32.678 30.300 -0.144 0.000 1.223 84 R HN 0.552 nan 8.270 nan 0.000 0.466 85 K N 2.047 122.076 120.400 -0.618 0.000 2.471 85 K HA 0.255 4.575 4.320 0.000 0.000 0.252 85 K C -1.281 175.246 176.600 -0.122 0.000 0.938 85 K CA -0.595 55.559 56.287 -0.221 0.000 0.796 85 K CB 2.043 34.528 32.500 -0.026 0.000 1.161 85 K HN 0.613 nan 8.250 nan 0.000 0.425 86 Q N 1.947 121.710 119.800 -0.062 0.000 2.235 86 Q HA 0.425 4.765 4.340 0.000 0.000 0.256 86 Q C -1.397 174.603 176.000 0.000 0.000 0.951 86 Q CA -0.677 55.107 55.803 -0.031 0.000 0.890 86 Q CB 1.983 30.700 28.738 -0.035 0.000 1.279 86 Q HN 0.466 nan 8.270 nan 0.000 0.444 87 Q N -0.150 119.659 119.800 0.014 0.000 2.430 87 Q HA 0.560 4.900 4.340 0.000 0.000 0.253 87 Q C -1.596 174.427 176.000 0.038 0.000 0.945 87 Q CA -0.099 55.726 55.803 0.035 0.000 0.964 87 Q CB 1.577 30.350 28.738 0.057 0.000 1.460 87 Q HN 0.785 nan 8.270 nan 0.000 0.428 88 G N 2.047 110.865 108.800 0.031 0.000 2.343 88 G HA2 0.538 4.498 3.960 0.000 0.000 0.319 88 G HA3 0.538 4.498 3.960 0.000 0.000 0.319 88 G C -1.460 173.459 174.900 0.032 0.000 1.126 88 G CA -0.282 44.828 45.100 0.017 0.000 0.889 88 G HN 0.675 nan 8.290 nan 0.000 0.457 89 H N 1.010 120.084 119.070 0.007 0.000 2.589 89 H HA 0.700 5.256 4.556 0.000 0.000 0.351 89 H C -0.185 175.140 175.328 -0.005 0.000 1.074 89 H CA -0.989 55.066 56.048 0.013 0.000 1.203 89 H CB 1.202 30.980 29.762 0.028 0.000 1.558 89 H HN 0.650 nan 8.280 nan 0.000 0.522 90 R N 3.985 123.800 120.500 -1.141 0.000 2.574 90 R HA 0.336 4.676 4.340 0.000 0.000 0.288 90 R C -0.443 175.408 176.300 -0.749 0.000 1.004 90 R CA -0.993 54.600 56.100 -0.844 0.000 0.895 90 R CB 1.985 32.038 30.300 -0.412 0.000 1.191 90 R HN 0.768 nan 8.270 nan 0.000 0.444 91 Q N 1.799 121.438 119.800 -0.267 0.000 2.860 91 Q HA 0.428 4.768 4.340 0.000 0.000 0.207 91 Q C -0.805 175.126 176.000 -0.115 0.000 1.139 91 Q CA -0.367 55.534 55.803 0.163 0.000 0.661 91 Q CB 0.541 29.508 28.738 0.382 0.000 4.670 91 Q HN 0.616 nan 8.270 nan 0.000 0.380 92 W N -1.079 120.287 121.300 0.111 0.000 2.988 92 W HA 0.584 5.244 4.660 0.000 0.000 0.355 92 W C -1.650 174.969 176.519 0.168 0.000 1.233 92 W CA -0.580 56.780 57.345 0.025 0.000 1.176 92 W CB 1.624 31.065 29.460 -0.032 0.000 1.477 92 W HN 0.606 nan 8.180 nan 0.000 0.582 93 F N -0.958 119.200 119.950 0.347 0.000 2.635 93 F HA 0.759 5.286 4.527 0.000 0.000 0.314 93 F C -0.829 175.115 175.800 0.240 0.000 1.119 93 F CA -1.222 56.917 58.000 0.232 0.000 1.000 93 F CB 0.695 39.787 39.000 0.154 0.000 1.278 93 F HN 0.068 nan 8.300 nan 0.000 0.446 94 T N 2.473 117.303 114.554 0.460 0.000 2.867 94 T HA 0.472 4.822 4.350 0.000 0.000 0.282 94 T C -1.126 173.798 174.700 0.374 0.000 1.000 94 T CA -0.474 61.852 62.100 0.377 0.000 1.042 94 T CB 1.173 70.208 68.868 0.278 0.000 0.973 94 T HN 0.557 nan 8.240 nan 0.000 0.465 95 D N 1.537 122.136 120.400 0.331 0.000 2.342 95 D HA 0.588 5.228 4.640 0.000 0.000 0.243 95 D C -0.259 176.152 176.300 0.184 0.000 1.019 95 D CA -0.361 53.764 54.000 0.207 0.000 0.864 95 D CB 2.125 43.028 40.800 0.172 0.000 1.315 95 D HN 0.400 nan 8.370 nan 0.000 0.468 96 V N -1.491 118.505 119.914 0.137 0.000 3.074 96 V HA 0.565 4.685 4.120 0.000 0.000 0.314 96 V C 0.495 176.642 176.094 0.089 0.000 1.117 96 V CA -0.769 61.617 62.300 0.142 0.000 1.014 96 V CB 2.739 34.674 31.823 0.187 0.000 1.057 96 V HN 0.579 nan 8.190 nan 0.000 0.438 97 K N 0.995 121.444 120.400 0.082 0.000 2.424 97 K HA 0.540 4.860 4.320 0.000 0.000 0.198 97 K C -0.166 176.463 176.600 0.049 0.000 1.190 97 K CA 0.195 56.514 56.287 0.053 0.000 0.935 97 K CB 0.411 32.937 32.500 0.044 0.000 1.087 97 K HN 0.776 nan 8.250 nan 0.000 0.524 98 I N 1.492 122.099 120.570 0.063 0.000 8.362 98 I HA -0.253 3.917 4.170 0.000 0.000 0.126 98 I C -0.424 175.713 176.117 0.034 0.000 1.855 98 I CA 0.734 62.067 61.300 0.054 0.000 2.037 98 I CB -0.556 37.478 38.000 0.057 0.000 3.817 98 I HN 0.480 nan 8.210 nan 0.000 0.169 99 T N 0.837 115.407 114.554 0.026 0.000 3.412 99 T HA 0.343 4.693 4.350 0.000 0.000 0.305 99 T C 0.545 175.250 174.700 0.008 0.000 0.892 99 T CA 0.119 62.228 62.100 0.015 0.000 0.936 99 T CB 0.406 69.281 68.868 0.012 0.000 1.202 99 T HN 1.057 nan 8.240 nan 0.000 0.621 100 G N 1.705 110.508 108.800 0.006 0.000 2.494 100 G HA2 0.564 4.525 3.960 0.000 0.000 0.270 100 G HA3 0.564 4.525 3.960 0.000 0.000 0.270 100 G C 0.358 175.259 174.900 0.001 0.000 1.423 100 G CA -0.664 44.433 45.100 -0.004 0.000 1.055 100 G HN 0.849 nan 8.290 nan 0.000 0.536 101 I N -1.345 119.226 120.570 0.001 0.000 5.965 101 I HA -0.198 3.972 4.170 0.000 0.000 0.126 101 I C -0.043 176.080 176.117 0.009 0.000 1.819 101 I CA -0.055 61.252 61.300 0.012 0.000 2.039 101 I CB -2.296 35.717 38.000 0.021 0.000 3.417 101 I HN 0.148 nan 8.210 nan 0.000 0.170 102 S N 1.333 117.034 115.700 0.003 0.000 2.442 102 S HA 0.858 5.328 4.470 0.000 0.000 0.297 102 S C 0.339 174.939 174.600 0.001 0.000 1.131 102 S CA 0.069 58.269 58.200 0.001 0.000 1.092 102 S CB 1.917 65.115 63.200 -0.004 0.000 0.998 102 S HN 0.567 nan 8.310 nan 0.000 0.478 103 A N 0.000 122.822 122.820 0.003 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.039 52.037 0.003 0.000 0.836 103 A CB 0.000 19.005 19.000 0.008 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486