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 1sps_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.246 177.584 -0.563 0.000 1.274 2 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 2 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 E N 1.946 121.785 120.200 -0.602 0.000 2.495 3 E HA -0.256 nan 4.350 nan 0.000 0.204 3 E C 0.741 176.950 176.600 -0.651 0.000 1.163 3 E CA 1.090 57.020 56.400 -0.784 0.000 0.922 3 E CB -1.679 27.788 29.700 -0.388 0.000 0.918 3 E HN 0.688 8.815 8.360 -0.388 0.000 0.537 4 E N -0.899 118.966 120.200 -0.557 0.000 2.333 4 E HA -0.210 nan 4.350 nan 0.000 0.198 4 E C 0.128 176.672 176.600 -0.094 0.000 1.007 4 E CA 1.955 58.188 56.400 -0.278 0.000 0.845 4 E CB -0.732 28.897 29.700 -0.119 0.000 0.766 4 E HN -0.282 7.687 8.360 -0.536 0.070 0.507 5 W N -7.354 114.037 121.300 0.151 0.000 3.132 5 W HA 0.241 nan 4.660 nan 0.000 0.364 5 W C -1.632 175.127 176.519 0.400 0.000 1.129 5 W CA -3.374 54.095 57.345 0.206 0.000 1.815 5 W CB 0.614 30.043 29.460 -0.051 0.000 1.099 5 W HN -0.734 6.726 8.180 -1.101 0.059 0.605 6 Y N 1.397 121.741 120.300 0.074 0.000 2.369 6 Y HA 0.121 nan 4.550 nan 0.000 0.337 6 Y C -1.428 174.578 175.900 0.176 0.000 0.961 6 Y CA -0.726 57.470 58.100 0.161 0.000 1.186 6 Y CB 1.003 39.331 38.460 -0.219 0.000 1.139 6 Y HN -0.306 7.713 8.280 -0.117 0.191 0.494 7 F N 7.643 127.369 119.950 -0.373 0.000 2.684 7 F HA 0.182 nan 4.527 nan 0.000 0.298 7 F C 0.188 175.740 175.800 -0.413 0.000 1.120 7 F CA -1.480 56.350 58.000 -0.282 0.000 1.332 7 F CB -0.402 38.517 39.000 -0.134 0.000 0.986 7 F HN 0.478 8.848 8.300 0.116 0.000 0.524 8 G N 0.785 109.125 108.800 -0.766 0.000 2.622 8 G HA2 -0.559 nan 3.960 nan 0.000 0.307 8 G HA3 -0.559 nan 3.960 nan 0.000 0.307 8 G C -0.728 174.053 174.900 -0.199 0.000 1.226 8 G CA 0.859 45.673 45.100 -0.476 0.000 0.997 8 G HN -0.290 6.938 8.290 -1.645 0.076 0.551 9 K N 3.482 123.842 120.400 -0.067 0.000 2.811 9 K HA 0.207 nan 4.320 nan 0.000 0.217 9 K C -0.231 176.359 176.600 -0.015 0.000 1.115 9 K CA -1.553 54.719 56.287 -0.026 0.000 1.179 9 K CB -0.402 32.095 32.500 -0.006 0.000 0.994 9 K HN 0.071 8.289 8.250 -0.053 0.000 0.464 10 I N 1.070 121.636 120.570 -0.006 0.000 2.948 10 I HA -0.145 nan 4.170 nan 0.000 0.290 10 I C -0.243 175.874 176.117 -0.001 0.000 1.226 10 I CA 0.706 62.016 61.300 0.016 0.000 1.413 10 I CB 0.945 38.983 38.000 0.063 0.000 1.352 10 I HN -0.615 7.493 8.210 -0.017 0.092 0.597 11 T N 0.113 114.664 114.554 -0.004 0.000 2.847 11 T HA 0.244 nan 4.350 nan 0.000 0.279 11 T C 0.658 175.335 174.700 -0.038 0.000 0.984 11 T CA -1.264 60.822 62.100 -0.024 0.000 0.988 11 T CB 1.575 70.431 68.868 -0.020 0.000 1.040 11 T HN -0.211 8.032 8.240 0.005 0.000 0.528 12 R N 2.564 123.014 120.500 -0.084 0.000 2.081 12 R HA -0.358 nan 4.340 nan 0.000 0.235 12 R C 1.599 177.863 176.300 -0.060 0.000 1.131 12 R CA 3.456 59.466 56.100 -0.151 0.000 0.960 12 R CB -0.002 30.139 30.300 -0.265 0.000 0.856 12 R HN -0.082 8.377 8.270 -0.085 -0.240 0.436 13 R N -3.281 117.199 120.500 -0.033 0.000 2.275 13 R HA -0.087 nan 4.340 nan 0.000 0.199 13 R C 2.012 178.319 176.300 0.011 0.000 0.989 13 R CA 1.911 58.011 56.100 0.000 0.000 1.016 13 R CB -1.515 28.782 30.300 -0.005 0.000 0.918 13 R HN 0.165 8.409 8.270 -0.042 0.000 0.473 14 E N 0.288 120.492 120.200 0.007 0.000 2.318 14 E HA -0.051 nan 4.350 nan 0.000 0.193 14 E C 1.609 178.219 176.600 0.017 0.000 0.998 14 E CA 1.552 57.961 56.400 0.015 0.000 0.859 14 E CB -0.381 29.329 29.700 0.018 0.000 0.812 14 E HN -0.463 7.766 8.360 -0.003 0.128 0.492 15 S N 0.543 116.255 115.700 0.019 0.000 2.377 15 S HA -0.253 nan 4.470 nan 0.000 0.223 15 S C 1.987 176.606 174.600 0.032 0.000 1.030 15 S CA 3.213 61.419 58.200 0.009 0.000 0.970 15 S CB 0.196 63.426 63.200 0.050 0.000 0.830 15 S HN -0.111 8.114 8.310 0.018 0.095 0.473 16 E N 2.509 122.763 120.200 0.089 0.000 2.058 16 E HA -0.393 nan 4.350 nan 0.000 0.194 16 E C 2.233 178.847 176.600 0.023 0.000 0.997 16 E CA 3.424 59.866 56.400 0.071 0.000 0.801 16 E CB 0.093 29.854 29.700 0.101 0.000 0.746 16 E HN 0.074 8.502 8.360 0.113 0.000 0.450 17 R N -2.716 117.795 120.500 0.018 0.000 2.148 17 R HA -0.264 nan 4.340 nan 0.000 0.227 17 R C 1.933 178.234 176.300 0.002 0.000 1.103 17 R CA 2.486 58.592 56.100 0.010 0.000 0.983 17 R CB -0.586 29.721 30.300 0.012 0.000 0.874 17 R HN -0.405 7.771 8.270 0.023 0.107 0.451 18 L N -1.321 119.899 121.223 -0.004 0.000 2.131 18 L HA -0.099 nan 4.340 nan 0.000 0.206 18 L C 1.862 178.707 176.870 -0.042 0.000 1.087 18 L CA 2.391 57.222 54.840 -0.015 0.000 0.767 18 L CB 0.006 42.057 42.059 -0.014 0.000 0.917 18 L HN -0.760 7.443 8.230 -0.002 0.026 0.441 19 L N -1.192 119.998 121.223 -0.056 0.000 2.179 19 L HA -0.187 nan 4.340 nan 0.000 0.208 19 L C 1.555 178.402 176.870 -0.038 0.000 1.096 19 L CA 1.706 56.507 54.840 -0.065 0.000 0.779 19 L CB -0.582 41.433 42.059 -0.074 0.000 0.922 19 L HN -0.081 8.036 8.230 -0.043 0.087 0.443 20 L N -3.839 117.371 121.223 -0.021 0.000 2.552 20 L HA -0.092 nan 4.340 nan 0.000 0.227 20 L C 0.203 177.070 176.870 -0.004 0.000 1.146 20 L CA -0.781 54.055 54.840 -0.007 0.000 0.858 20 L CB -0.205 41.855 42.059 0.003 0.000 0.969 20 L HN -0.377 7.842 8.230 -0.018 0.000 0.451 21 N N 1.170 119.864 118.700 -0.010 0.000 2.357 21 N HA -0.075 nan 4.740 nan 0.000 0.257 21 N C -0.652 174.850 175.510 -0.015 0.000 1.250 21 N CA -0.807 52.238 53.050 -0.009 0.000 0.862 21 N CB 0.314 38.795 38.487 -0.009 0.000 1.066 21 N HN -0.730 7.591 8.380 -0.014 0.051 0.468 22 P HA -0.207 nan 4.420 nan 0.000 0.218 22 P C -0.293 176.983 177.300 -0.039 0.000 1.146 22 P CA 2.055 65.139 63.100 -0.027 0.000 0.820 22 P CB -0.003 31.684 31.700 -0.021 0.000 0.778 23 E N -3.618 116.565 120.200 -0.030 0.000 2.274 23 E HA -0.143 nan 4.350 nan 0.000 0.194 23 E C 0.339 176.918 176.600 -0.035 0.000 0.996 23 E CA 0.190 56.571 56.400 -0.031 0.000 0.840 23 E CB -0.213 29.475 29.700 -0.020 0.000 0.772 23 E HN -0.366 8.296 8.360 -0.022 -0.315 0.491 24 N N 1.544 120.222 118.700 -0.035 0.000 2.434 24 N HA 0.031 nan 4.740 nan 0.000 0.268 24 N C -1.718 173.761 175.510 -0.053 0.000 1.256 24 N CA -0.868 52.159 53.050 -0.038 0.000 0.914 24 N CB -0.182 38.283 38.487 -0.037 0.000 1.088 24 N HN -0.663 7.656 8.380 -0.032 0.042 0.478 25 P HA -0.055 nan 4.420 nan 0.000 0.270 25 P C -0.917 176.324 177.300 -0.098 0.000 1.223 25 P CA -0.381 62.679 63.100 -0.066 0.000 0.785 25 P CB 0.775 32.452 31.700 -0.038 0.000 0.923 26 R N -0.378 120.029 120.500 -0.155 0.000 2.484 26 R HA -0.412 nan 4.340 nan 0.000 0.293 26 R C 0.787 176.818 176.300 -0.448 0.000 1.023 26 R CA 1.551 57.483 56.100 -0.280 0.000 1.037 26 R CB 0.041 30.149 30.300 -0.321 0.000 0.951 26 R HN 0.333 8.523 8.270 -0.132 0.000 0.418 27 G N 4.722 113.335 108.800 -0.313 0.000 2.141 27 G HA2 -0.392 nan 3.960 nan 0.000 0.231 27 G HA3 -0.392 nan 3.960 nan 0.000 0.231 27 G C -1.022 173.913 174.900 0.058 0.000 0.984 27 G CA -0.038 44.964 45.100 -0.162 0.000 0.660 27 G HN 0.520 8.581 8.290 -0.200 0.109 0.525 28 T N -1.587 112.996 114.554 0.048 0.000 2.918 28 T HA 0.748 nan 4.350 nan 0.000 0.302 28 T C -1.205 173.586 174.700 0.152 0.000 1.045 28 T CA -0.917 61.248 62.100 0.107 0.000 1.114 28 T CB 0.408 69.269 68.868 -0.010 0.000 0.965 28 T HN -0.627 7.599 8.240 -0.024 0.000 0.540 29 F N -0.905 119.007 119.950 -0.064 0.000 2.692 29 F HA 1.172 nan 4.527 nan 0.000 0.320 29 F C -3.058 172.686 175.800 -0.093 0.000 1.123 29 F CA -2.576 55.378 58.000 -0.077 0.000 0.961 29 F CB 3.244 42.201 39.000 -0.072 0.000 1.383 29 F HN 0.345 8.567 8.300 -0.131 0.000 0.483 30 L N -7.014 114.190 121.223 -0.031 0.000 2.582 30 L HA 0.756 nan 4.340 nan 0.000 0.257 30 L C -2.174 174.806 176.870 0.183 0.000 0.974 30 L CA -0.807 53.967 54.840 -0.111 0.000 0.851 30 L CB 3.080 44.781 42.059 -0.598 0.000 1.424 30 L HN 0.221 8.534 8.230 0.139 0.000 0.412 31 V N -0.100 120.024 119.914 0.350 0.000 2.459 31 V HA 0.784 nan 4.120 nan 0.000 0.295 31 V C -1.525 174.753 176.094 0.306 0.000 1.029 31 V CA -1.134 61.398 62.300 0.388 0.000 0.874 31 V CB 0.750 32.899 31.823 0.544 0.000 0.985 31 V HN 0.844 9.314 8.190 0.466 0.000 0.438 32 R N 4.154 124.802 120.500 0.246 0.000 2.885 32 R HA 0.913 nan 4.340 nan 0.000 0.260 32 R C -1.303 175.162 176.300 0.275 0.000 1.107 32 R CA -2.302 53.864 56.100 0.110 0.000 0.978 32 R CB 2.874 33.206 30.300 0.054 0.000 1.227 32 R HN 0.922 9.362 8.270 0.283 0.000 0.473 33 E N -1.133 119.140 120.200 0.122 0.000 2.369 33 E HA 0.236 nan 4.350 nan 0.000 0.255 33 E C -0.844 175.747 176.600 -0.015 0.000 1.172 33 E CA -0.061 56.340 56.400 0.002 0.000 0.932 33 E CB 1.406 31.073 29.700 -0.056 0.000 1.040 33 E HN -0.030 8.342 8.360 0.021 0.000 0.454 34 S N -0.257 115.400 115.700 -0.071 0.000 2.462 34 S HA 0.090 nan 4.470 nan 0.000 0.294 34 S C 0.252 174.824 174.600 -0.046 0.000 1.144 34 S CA -1.224 56.954 58.200 -0.037 0.000 1.088 34 S CB 0.883 64.070 63.200 -0.023 0.000 1.009 34 S HN -0.162 8.055 8.310 -0.156 0.000 0.484 35 E N 5.543 125.717 120.200 -0.043 0.000 2.274 35 E HA -0.063 nan 4.350 nan 0.000 0.194 35 E C 0.754 177.334 176.600 -0.034 0.000 0.996 35 E CA 2.017 58.393 56.400 -0.040 0.000 0.840 35 E CB 0.005 29.678 29.700 -0.045 0.000 0.772 35 E HN 0.636 8.967 8.360 -0.048 0.000 0.491 36 T N -2.010 112.524 114.554 -0.034 0.000 3.057 36 T HA 0.109 nan 4.350 nan 0.000 0.254 36 T C -1.142 173.547 174.700 -0.017 0.000 1.094 36 T CA 0.760 62.845 62.100 -0.025 0.000 1.088 36 T CB 0.807 69.659 68.868 -0.027 0.000 0.934 36 T HN -0.461 7.714 8.240 -0.037 0.042 0.497 37 T N 2.642 117.184 114.554 -0.021 0.000 3.109 37 T HA 0.234 nan 4.350 nan 0.000 0.311 37 T C -0.119 174.560 174.700 -0.035 0.000 1.011 37 T CA -0.622 61.468 62.100 -0.016 0.000 1.026 37 T CB 1.867 70.734 68.868 -0.002 0.000 1.047 37 T HN -0.800 7.311 8.240 -0.029 0.112 0.448 38 K N 6.931 127.314 120.400 -0.030 0.000 2.148 38 K HA -0.137 nan 4.320 nan 0.000 0.204 38 K C 0.870 177.433 176.600 -0.061 0.000 1.050 38 K CA 2.159 58.420 56.287 -0.042 0.000 0.942 38 K CB -0.252 32.236 32.500 -0.019 0.000 0.724 38 K HN 0.468 8.708 8.250 -0.017 0.000 0.446 39 G N -3.366 105.416 108.800 -0.030 0.000 2.683 39 G HA2 0.061 nan 3.960 nan 0.000 0.213 39 G HA3 0.061 nan 3.960 nan 0.000 0.213 39 G C -1.246 173.642 174.900 -0.021 0.000 1.142 39 G CA -0.512 44.585 45.100 -0.005 0.000 0.793 39 G HN -0.378 7.905 8.290 -0.011 0.000 0.534 40 A N -0.326 122.469 122.820 -0.041 0.000 2.302 40 A HA 0.300 nan 4.320 nan 0.000 0.285 40 A C -1.684 175.829 177.584 -0.119 0.000 1.105 40 A CA -0.464 51.587 52.037 0.024 0.000 0.816 40 A CB 1.360 20.386 19.000 0.044 0.000 1.067 40 A HN -0.829 7.130 8.150 -0.051 0.161 0.489 41 Y N -1.413 118.970 120.300 0.138 0.000 2.699 41 Y HA 0.714 nan 4.550 nan 0.000 0.326 41 Y C -0.952 175.007 175.900 0.099 0.000 1.141 41 Y CA -1.377 56.796 58.100 0.122 0.000 1.246 41 Y CB 4.085 42.614 38.460 0.115 0.000 1.426 41 Y HN -0.247 8.287 8.280 0.423 0.000 0.559 42 C N -0.780 118.707 119.300 0.310 0.000 2.701 42 C HA 0.581 nan 4.460 nan 0.000 0.336 42 C C -2.353 172.774 174.990 0.228 0.000 1.123 42 C CA -1.224 57.925 59.018 0.218 0.000 1.326 42 C CB 2.305 30.136 27.740 0.151 0.000 1.833 42 C HN 0.540 9.013 8.230 0.404 0.000 0.473 43 L N 7.175 128.526 121.223 0.213 0.000 2.264 43 L HA 0.716 nan 4.340 nan 0.000 0.289 43 L C -2.484 174.524 176.870 0.230 0.000 1.044 43 L CA -0.811 54.144 54.840 0.190 0.000 0.807 43 L CB 2.581 44.693 42.059 0.089 0.000 1.192 43 L HN 0.830 9.192 8.230 0.221 0.000 0.425 44 S N 7.532 123.340 115.700 0.180 0.000 2.519 44 S HA 0.756 nan 4.470 nan 0.000 0.309 44 S C -2.371 172.251 174.600 0.036 0.000 1.100 44 S CA -1.267 56.969 58.200 0.061 0.000 1.059 44 S CB 1.314 64.576 63.200 0.102 0.000 1.008 44 S HN 0.660 9.076 8.310 0.176 0.000 0.478 45 V N 3.327 123.233 119.914 -0.013 0.000 2.760 45 V HA 0.824 nan 4.120 nan 0.000 0.309 45 V C -2.461 173.615 176.094 -0.029 0.000 1.077 45 V CA -2.432 59.892 62.300 0.041 0.000 0.910 45 V CB 4.187 36.072 31.823 0.103 0.000 1.008 45 V HN 0.862 8.984 8.190 -0.112 0.000 0.424 46 S N 5.508 121.195 115.700 -0.023 0.000 2.584 46 S HA 0.739 nan 4.470 nan 0.000 0.273 46 S C -1.156 173.426 174.600 -0.030 0.000 1.311 46 S CA -0.838 57.341 58.200 -0.035 0.000 1.034 46 S CB 0.910 64.090 63.200 -0.034 0.000 0.939 46 S HN 0.612 8.922 8.310 0.000 0.000 0.513 47 D N 2.942 123.344 120.400 0.003 0.000 2.652 47 D HA 0.356 nan 4.640 nan 0.000 0.285 47 D C -2.437 173.951 176.300 0.146 0.000 1.173 47 D CA -0.512 53.514 54.000 0.044 0.000 0.981 47 D CB 4.378 45.201 40.800 0.038 0.000 1.440 47 D HN 0.551 8.926 8.370 0.007 0.000 0.485 48 F N 0.129 120.065 119.950 -0.023 0.000 3.164 48 F HA 0.258 nan 4.527 nan 0.000 0.375 48 F C -2.267 173.535 175.800 0.003 0.000 1.257 48 F CA -0.622 57.370 58.000 -0.014 0.000 1.171 48 F CB 2.676 41.665 39.000 -0.017 0.000 1.588 48 F HN 0.071 8.476 8.300 0.176 0.000 0.604 49 D N 4.927 125.104 120.400 -0.372 0.000 2.229 49 D HA 0.114 nan 4.640 nan 0.000 0.249 49 D C 0.357 176.275 176.300 -0.637 0.000 1.027 49 D CA -1.470 52.325 54.000 -0.341 0.000 0.923 49 D CB 2.040 42.737 40.800 -0.171 0.000 1.174 49 D HN -0.181 8.011 8.370 -0.297 0.000 0.443 50 N N 1.123 119.585 118.700 -0.396 0.000 2.258 50 N HA -0.344 nan 4.740 nan 0.000 0.187 50 N C 0.478 175.837 175.510 -0.253 0.000 1.012 50 N CA 2.448 55.310 53.050 -0.312 0.000 0.870 50 N CB 0.119 38.555 38.487 -0.085 0.000 0.977 50 N HN 0.437 8.693 8.380 -0.207 0.000 0.434 51 A N -2.297 120.399 122.820 -0.205 0.000 1.943 51 A HA 0.054 nan 4.320 nan 0.000 0.213 51 A C 0.988 178.484 177.584 -0.146 0.000 1.181 51 A CA 1.557 53.513 52.037 -0.135 0.000 0.653 51 A CB 0.459 19.405 19.000 -0.091 0.000 0.833 51 A HN -0.364 7.816 8.150 -0.206 -0.154 0.451 52 K N -2.605 117.679 120.400 -0.193 0.000 2.379 52 K HA 0.115 nan 4.320 nan 0.000 0.194 52 K C 0.560 177.050 176.600 -0.182 0.000 1.031 52 K CA -1.527 54.669 56.287 -0.153 0.000 1.037 52 K CB 0.352 32.776 32.500 -0.127 0.000 0.824 52 K HN -0.408 7.952 8.250 -0.240 -0.254 0.516 53 G N 0.592 109.178 108.800 -0.356 0.000 2.645 53 G HA2 -0.404 nan 3.960 nan 0.000 0.246 53 G HA3 -0.404 nan 3.960 nan 0.000 0.246 53 G C -1.426 173.404 174.900 -0.116 0.000 1.322 53 G CA -0.506 44.394 45.100 -0.333 0.000 0.898 53 G HN -0.520 7.441 8.290 -0.478 0.042 0.573 54 L N 1.956 123.328 121.223 0.248 0.000 2.737 54 L HA -0.216 nan 4.340 nan 0.000 0.275 54 L C -0.243 176.670 176.870 0.072 0.000 1.179 54 L CA 1.273 56.252 54.840 0.232 0.000 0.970 54 L CB -0.947 41.209 42.059 0.162 0.000 1.268 54 L HN 0.031 8.463 8.230 0.337 0.000 0.485 55 N N 2.568 121.292 118.700 0.040 0.000 2.525 55 N HA 0.291 nan 4.740 nan 0.000 0.270 55 N C -2.485 173.000 175.510 -0.042 0.000 1.321 55 N CA -0.920 52.121 53.050 -0.014 0.000 0.797 55 N CB 3.764 42.225 38.487 -0.042 0.000 1.529 55 N HN -0.014 8.412 8.380 0.075 0.000 0.491 56 V N -0.646 119.213 119.914 -0.092 0.000 2.448 56 V HA 0.397 nan 4.120 nan 0.000 0.295 56 V C -0.452 175.467 176.094 -0.292 0.000 1.025 56 V CA -0.789 61.394 62.300 -0.196 0.000 0.859 56 V CB 0.937 32.621 31.823 -0.231 0.000 0.988 56 V HN 0.287 8.430 8.190 -0.079 0.000 0.431 57 K N 6.474 126.701 120.400 -0.289 0.000 2.159 57 K HA 0.386 nan 4.320 nan 0.000 0.266 57 K C -1.468 174.846 176.600 -0.476 0.000 0.975 57 K CA -1.693 54.373 56.287 -0.368 0.000 0.865 57 K CB 2.178 34.483 32.500 -0.326 0.000 1.087 57 K HN 0.767 8.908 8.250 -0.181 0.000 0.446 58 H N 2.685 121.576 119.070 -0.298 0.000 2.587 58 H HA 0.374 nan 4.556 nan 0.000 0.325 58 H C -0.823 174.349 175.328 -0.260 0.000 1.012 58 H CA -0.872 55.080 56.048 -0.161 0.000 1.213 58 H CB 1.054 30.766 29.762 -0.084 0.000 1.431 58 H HN 0.272 8.361 8.280 -0.318 0.000 0.492 59 Y N 3.597 123.939 120.300 0.071 0.000 2.360 59 Y HA 0.127 nan 4.550 nan 0.000 0.337 59 Y C -1.283 174.643 175.900 0.043 0.000 1.039 59 Y CA -1.390 56.725 58.100 0.025 0.000 1.109 59 Y CB 2.286 40.721 38.460 -0.042 0.000 1.201 59 Y HN 0.915 9.381 8.280 0.310 0.000 0.458 60 K N 3.394 123.893 120.400 0.165 0.000 2.248 60 K HA 0.239 nan 4.320 nan 0.000 0.281 60 K C -0.693 175.963 176.600 0.093 0.000 1.054 60 K CA -1.022 55.334 56.287 0.115 0.000 0.903 60 K CB 0.911 33.449 32.500 0.063 0.000 1.077 60 K HN 0.410 8.748 8.250 0.146 0.000 0.474 61 I N 8.721 129.367 120.570 0.128 0.000 2.243 61 I HA -0.036 nan 4.170 nan 0.000 0.297 61 I C -0.865 175.343 176.117 0.151 0.000 1.161 61 I CA -0.674 60.707 61.300 0.133 0.000 1.298 61 I CB -0.709 37.399 38.000 0.179 0.000 1.475 61 I HN 0.225 8.433 8.210 0.170 0.104 0.561 62 R N 7.471 127.906 120.500 -0.107 0.000 2.490 62 R HA -0.042 nan 4.340 nan 0.000 0.280 62 R C -1.245 175.067 176.300 0.021 0.000 1.077 62 R CA -0.319 55.711 56.100 -0.117 0.000 1.065 62 R CB 1.074 31.157 30.300 -0.361 0.000 1.003 62 R HN -0.313 7.774 8.270 -0.305 0.000 0.470 63 K N 5.793 126.291 120.400 0.163 0.000 2.250 63 K HA 0.107 nan 4.320 nan 0.000 0.280 63 K C -0.862 175.759 176.600 0.034 0.000 1.098 63 K CA -0.913 55.398 56.287 0.041 0.000 0.916 63 K CB 0.238 32.850 32.500 0.186 0.000 1.209 63 K HN 0.134 8.477 8.250 0.156 0.000 0.461 64 L N 7.946 129.211 121.223 0.071 0.000 2.452 64 L HA 0.031 nan 4.340 nan 0.000 0.267 64 L C 0.143 176.999 176.870 -0.023 0.000 1.188 64 L CA 0.809 55.716 54.840 0.112 0.000 0.821 64 L CB 1.198 43.322 42.059 0.108 0.000 1.102 64 L HN 0.169 8.422 8.230 0.039 0.000 0.470 65 D N 6.896 127.295 120.400 -0.001 0.000 2.836 65 D HA -0.194 nan 4.640 nan 0.000 0.221 65 D C -0.601 175.682 176.300 -0.028 0.000 1.062 65 D CA 2.120 56.114 54.000 -0.012 0.000 1.264 65 D CB -0.960 39.840 40.800 -0.001 0.000 1.161 65 D HN 0.394 8.777 8.370 0.022 0.000 0.451 66 S N -1.266 114.404 115.700 -0.049 0.000 3.327 66 S HA 0.102 nan 4.470 nan 0.000 0.175 66 S C 0.137 174.697 174.600 -0.066 0.000 0.888 66 S CA 0.565 58.739 58.200 -0.044 0.000 1.332 66 S CB 1.816 64.989 63.200 -0.045 0.000 1.191 66 S HN 0.317 8.540 8.310 -0.069 0.046 0.367 67 G N 1.479 110.188 108.800 -0.152 0.000 2.370 67 G HA2 -0.086 nan 3.960 nan 0.000 0.225 67 G HA3 -0.086 nan 3.960 nan 0.000 0.225 67 G C -1.034 173.658 174.900 -0.346 0.000 1.109 67 G CA 0.093 45.029 45.100 -0.273 0.000 0.871 67 G HN -0.339 7.856 8.290 -0.159 0.000 0.498 68 G N 0.151 108.752 108.800 -0.332 0.000 2.655 68 G HA2 0.384 nan 3.960 nan 0.000 0.334 68 G HA3 0.384 nan 3.960 nan 0.000 0.334 68 G C -1.407 173.439 174.900 -0.090 0.000 1.099 68 G CA -1.298 43.717 45.100 -0.142 0.000 1.075 68 G HN -0.671 7.437 8.290 -0.303 0.000 0.463 69 F N 7.450 127.568 119.950 0.280 0.000 2.467 69 F HA 0.325 nan 4.527 nan 0.000 0.362 69 F C -0.994 175.093 175.800 0.478 0.000 1.090 69 F CA -0.124 58.067 58.000 0.319 0.000 1.202 69 F CB 0.588 39.716 39.000 0.212 0.000 1.113 69 F HN 0.345 8.777 8.300 0.221 0.000 0.541 70 Y N -1.066 119.460 120.300 0.376 0.000 2.534 70 Y HA 0.497 nan 4.550 nan 0.000 0.345 70 Y C -2.144 173.924 175.900 0.280 0.000 1.031 70 Y CA -1.836 56.450 58.100 0.309 0.000 1.022 70 Y CB 1.965 40.500 38.460 0.125 0.000 1.292 70 Y HN 0.351 8.786 8.280 0.259 0.000 0.459 71 I N 1.395 122.126 120.570 0.269 0.000 2.810 71 I HA -0.071 nan 4.170 nan 0.000 0.262 71 I C 0.591 176.827 176.117 0.199 0.000 1.131 71 I CA 1.817 63.191 61.300 0.123 0.000 1.453 71 I CB 0.890 38.936 38.000 0.076 0.000 1.161 71 I HN 0.707 9.187 8.210 0.451 0.000 0.444 72 T N -3.897 110.843 114.554 0.310 0.000 3.000 72 T HA 0.146 nan 4.350 nan 0.000 0.248 72 T C 0.714 175.605 174.700 0.318 0.000 1.034 72 T CA -0.157 62.109 62.100 0.276 0.000 1.060 72 T CB 0.972 69.951 68.868 0.187 0.000 0.983 72 T HN 0.262 8.710 8.240 0.347 0.000 0.482 73 S N -0.229 115.655 115.700 0.306 0.000 1.317 73 S HA -0.170 nan 4.470 nan 0.000 0.251 73 S C 0.566 175.104 174.600 -0.103 0.000 0.657 73 S CA 2.268 60.423 58.200 -0.075 0.000 1.072 73 S CB -1.023 62.121 63.200 -0.093 0.000 1.133 73 S HN -0.253 8.280 8.310 0.373 0.000 0.492 74 R N 0.350 120.836 120.500 -0.023 0.000 2.070 74 R HA -0.265 nan 4.340 nan 0.000 0.233 74 R C -0.026 176.204 176.300 -0.118 0.000 1.137 74 R CA 2.584 58.655 56.100 -0.049 0.000 0.945 74 R CB 0.415 30.716 30.300 0.003 0.000 0.845 74 R HN -0.513 7.694 8.270 0.044 0.090 0.430 75 T N -0.407 114.059 114.554 -0.146 0.000 2.771 75 T HA 0.278 nan 4.350 nan 0.000 0.281 75 T C -1.076 173.295 174.700 -0.549 0.000 0.982 75 T CA -0.662 61.183 62.100 -0.424 0.000 0.978 75 T CB 0.071 68.575 68.868 -0.607 0.000 0.930 75 T HN -0.203 8.016 8.240 -0.036 0.000 0.447 76 Q N 2.627 122.038 119.800 -0.649 0.000 2.387 76 Q HA 0.599 nan 4.340 nan 0.000 0.273 76 Q C -1.239 174.401 176.000 -0.599 0.000 1.089 76 Q CA -1.387 54.172 55.803 -0.407 0.000 0.824 76 Q CB 3.793 32.401 28.738 -0.217 0.000 1.367 76 Q HN 0.241 8.113 8.270 -0.664 0.000 0.443 77 F N -1.115 118.873 119.950 0.063 0.000 2.576 77 F HA 0.360 nan 4.527 nan 0.000 0.313 77 F C 0.652 176.527 175.800 0.124 0.000 1.078 77 F CA -1.350 56.687 58.000 0.061 0.000 0.921 77 F CB 3.424 42.462 39.000 0.063 0.000 1.232 77 F HN 0.548 8.918 8.300 0.279 0.097 0.459 78 S N 1.342 117.214 115.700 0.286 0.000 2.362 78 S HA -0.151 nan 4.470 nan 0.000 0.221 78 S C -0.203 174.565 174.600 0.281 0.000 1.032 78 S CA 1.883 60.201 58.200 0.197 0.000 0.973 78 S CB 0.387 63.666 63.200 0.131 0.000 0.849 78 S HN 0.365 8.859 8.310 0.308 0.000 0.465 79 S N -0.168 115.695 115.700 0.272 0.000 2.600 79 S HA 0.207 nan 4.470 nan 0.000 0.300 79 S C -0.006 174.651 174.600 0.096 0.000 1.087 79 S CA -0.817 57.518 58.200 0.225 0.000 0.965 79 S CB 2.995 66.264 63.200 0.115 0.000 1.089 79 S HN -0.508 7.945 8.310 0.238 0.000 0.496 80 L N 0.734 121.870 121.223 -0.146 0.000 2.187 80 L HA -0.365 nan 4.340 nan 0.000 0.213 80 L C 1.484 178.229 176.870 -0.209 0.000 1.100 80 L CA 3.174 57.795 54.840 -0.364 0.000 0.765 80 L CB -0.489 41.260 42.059 -0.517 0.000 0.904 80 L HN 0.744 8.877 8.230 -0.163 0.000 0.437 81 Q N -3.096 116.696 119.800 -0.014 0.000 2.378 81 Q HA -0.196 nan 4.340 nan 0.000 0.205 81 Q C 2.191 178.146 176.000 -0.075 0.000 0.954 81 Q CA 2.525 58.362 55.803 0.056 0.000 0.901 81 Q CB -1.122 27.749 28.738 0.223 0.000 0.981 81 Q HN 0.262 8.509 8.270 0.016 0.032 0.483 82 Q N 1.165 120.913 119.800 -0.088 0.000 2.187 82 Q HA -0.158 nan 4.340 nan 0.000 0.199 82 Q C 2.109 177.863 176.000 -0.410 0.000 0.957 82 Q CA 2.109 57.859 55.803 -0.088 0.000 0.857 82 Q CB -0.680 28.109 28.738 0.083 0.000 0.929 82 Q HN -0.712 7.389 8.270 -0.043 0.144 0.453 83 L N -0.353 120.398 121.223 -0.786 0.000 2.017 83 L HA -0.324 nan 4.340 nan 0.000 0.208 83 L C 1.429 177.873 176.870 -0.709 0.000 1.073 83 L CA 3.609 57.619 54.840 -1.383 0.000 0.745 83 L CB 0.025 41.505 42.059 -0.965 0.000 0.894 83 L HN -0.445 7.390 8.230 -0.513 0.087 0.432 84 V N -1.983 117.594 119.914 -0.563 0.000 2.515 84 V HA -0.500 nan 4.120 nan 0.000 0.250 84 V C 1.601 177.447 176.094 -0.412 0.000 1.058 84 V CA 3.915 65.873 62.300 -0.570 0.000 1.064 84 V CB -1.215 30.087 31.823 -0.869 0.000 0.675 84 V HN -0.321 7.536 8.190 -0.555 0.000 0.461 85 A N -0.718 121.925 122.820 -0.294 0.000 1.877 85 A HA -0.300 nan 4.320 nan 0.000 0.216 85 A C 1.637 179.089 177.584 -0.220 0.000 1.186 85 A CA 3.214 55.141 52.037 -0.183 0.000 0.620 85 A CB -0.672 18.274 19.000 -0.089 0.000 0.822 85 A HN -0.551 7.422 8.150 -0.296 0.000 0.443 86 Y N -0.148 119.904 120.300 -0.412 0.000 2.133 86 Y HA -0.435 nan 4.550 nan 0.000 0.287 86 Y C 1.777 177.271 175.900 -0.677 0.000 1.134 86 Y CA 3.996 61.794 58.100 -0.504 0.000 1.133 86 Y CB 0.407 38.637 38.460 -0.383 0.000 0.987 86 Y HN -0.597 7.547 8.280 -0.228 0.000 0.502 87 Y N -4.587 115.615 120.300 -0.162 0.000 2.639 87 Y HA -0.287 nan 4.550 nan 0.000 0.297 87 Y C 2.300 177.976 175.900 -0.373 0.000 1.151 87 Y CA 2.436 60.377 58.100 -0.265 0.000 1.335 87 Y CB -1.144 37.152 38.460 -0.273 0.000 0.994 87 Y HN 0.105 8.161 8.280 -0.373 0.000 0.548 88 S N -0.463 115.066 115.700 -0.285 0.000 2.406 88 S HA -0.151 nan 4.470 nan 0.000 0.224 88 S C 1.813 176.266 174.600 -0.245 0.000 1.030 88 S CA 3.291 61.348 58.200 -0.239 0.000 0.958 88 S CB -0.834 62.254 63.200 -0.187 0.000 0.811 88 S HN -0.541 7.427 8.310 -0.315 0.153 0.489 89 K N 0.706 120.863 120.400 -0.405 0.000 2.057 89 K HA -0.112 nan 4.320 nan 0.000 0.206 89 K C -0.053 176.320 176.600 -0.378 0.000 1.050 89 K CA 1.343 57.382 56.287 -0.413 0.000 0.935 89 K CB 0.637 32.797 32.500 -0.567 0.000 0.715 89 K HN -0.518 7.347 8.250 -0.479 0.098 0.439 90 H N -5.609 113.310 119.070 -0.253 0.000 3.085 90 H HA 0.207 nan 4.556 nan 0.000 0.356 90 H C -1.260 174.018 175.328 -0.083 0.000 1.178 90 H CA -1.270 54.663 56.048 -0.191 0.000 1.214 90 H CB 0.726 30.346 29.762 -0.237 0.000 1.881 90 H HN -0.450 7.237 8.280 -0.988 0.000 0.538 91 A N 0.798 123.667 122.820 0.083 0.000 1.902 91 A HA -0.229 nan 4.320 nan 0.000 0.217 91 A C -0.022 177.701 177.584 0.231 0.000 1.181 91 A CA 1.945 54.044 52.037 0.104 0.000 0.623 91 A CB 0.076 19.082 19.000 0.009 0.000 0.818 91 A HN 0.441 8.617 8.150 0.043 0.000 0.443 92 D N -4.606 115.921 120.400 0.212 0.000 2.720 92 D HA -0.311 nan 4.640 nan 0.000 0.229 92 D C 0.159 176.595 176.300 0.227 0.000 1.198 92 D CA 0.626 54.773 54.000 0.244 0.000 0.639 92 D CB -0.924 40.118 40.800 0.403 0.000 1.003 92 D HN 0.008 8.465 8.370 0.144 0.000 0.411 93 G N -4.334 104.537 108.800 0.118 0.000 2.307 93 G HA2 -0.349 nan 3.960 nan 0.000 0.210 93 G HA3 -0.349 nan 3.960 nan 0.000 0.210 93 G C -0.426 174.490 174.900 0.026 0.000 1.005 93 G CA -0.451 44.697 45.100 0.081 0.000 0.634 93 G HN -0.105 8.239 8.290 0.090 0.000 0.496 94 L N 1.574 122.757 121.223 -0.065 0.000 2.467 94 L HA 0.099 nan 4.340 nan 0.000 0.270 94 L C 1.426 178.302 176.870 0.010 0.000 1.205 94 L CA 0.602 55.331 54.840 -0.185 0.000 0.828 94 L CB 1.089 42.903 42.059 -0.409 0.000 1.101 94 L HN -0.526 7.519 8.230 -0.022 0.172 0.479 95 C N 0.911 120.285 119.300 0.124 0.000 2.410 95 C HA -0.178 nan 4.460 nan 0.000 0.281 95 C C -0.991 174.097 174.990 0.163 0.000 1.318 95 C CA 0.516 59.624 59.018 0.151 0.000 1.776 95 C CB -0.085 27.772 27.740 0.196 0.000 1.942 95 C HN 0.078 8.445 8.230 0.229 0.000 0.508 96 H N -2.161 116.912 119.070 0.006 0.000 3.081 96 H HA 0.085 nan 4.556 nan 0.000 0.322 96 H C -2.260 173.043 175.328 -0.041 0.000 1.266 96 H CA -1.248 54.800 56.048 0.001 0.000 1.279 96 H CB 1.733 31.507 29.762 0.021 0.000 1.954 96 H HN -0.744 7.561 8.280 0.094 0.031 0.530 97 R N 1.760 122.273 120.500 0.022 0.000 2.738 97 R HA 0.038 nan 4.340 nan 0.000 0.268 97 R C -1.234 175.119 176.300 0.089 0.000 1.062 97 R CA -0.276 55.836 56.100 0.021 0.000 1.158 97 R CB 0.975 31.250 30.300 -0.042 0.000 1.046 97 R HN 0.093 8.211 8.270 -0.253 0.000 0.493 98 L N 0.904 122.059 121.223 -0.113 0.000 2.361 98 L HA 0.010 nan 4.340 nan 0.000 0.278 98 L C 0.680 177.544 176.870 -0.011 0.000 1.113 98 L CA 0.611 55.312 54.840 -0.231 0.000 0.849 98 L CB -0.250 41.263 42.059 -0.909 0.000 1.155 98 L HN -0.223 7.905 8.230 -0.170 0.000 0.452 99 T N -0.504 114.140 114.554 0.151 0.000 2.969 99 T HA 0.159 nan 4.350 nan 0.000 0.250 99 T C 0.082 174.903 174.700 0.202 0.000 1.021 99 T CA -0.793 61.402 62.100 0.158 0.000 1.003 99 T CB 1.120 70.062 68.868 0.123 0.000 1.040 99 T HN 0.558 8.799 8.240 0.183 0.108 0.492 100 N N 0.622 119.501 118.700 0.298 0.000 2.516 100 N HA 0.090 nan 4.740 nan 0.000 0.268 100 N C -2.602 172.899 175.510 -0.015 0.000 1.096 100 N CA 0.400 53.537 53.050 0.145 0.000 0.954 100 N CB 2.699 41.229 38.487 0.073 0.000 1.676 100 N HN -0.739 7.929 8.380 0.479 0.000 0.490 101 V N 2.075 121.914 119.914 -0.124 0.000 2.583 101 V HA 0.269 nan 4.120 nan 0.000 0.287 101 V C 0.479 176.473 176.094 -0.166 0.000 1.051 101 V CA -0.069 62.028 62.300 -0.339 0.000 1.010 101 V CB 0.774 32.536 31.823 -0.102 0.000 0.988 101 V HN 0.131 8.315 8.190 -0.010 0.000 0.478 102 C N 9.213 128.364 119.300 -0.249 0.000 2.638 102 C HA 0.138 nan 4.460 nan 0.000 0.410 102 C C -1.369 173.651 174.990 0.050 0.000 1.404 102 C CA -1.719 57.198 59.018 -0.168 0.000 1.651 102 C CB 0.015 27.511 27.740 -0.407 0.000 2.495 102 C HN 0.262 8.229 8.230 -0.438 0.000 0.606 103 P HA -0.003 nan 4.420 nan 0.000 0.271 103 P C -1.555 175.843 177.300 0.163 0.000 1.233 103 P CA 0.482 63.642 63.100 0.100 0.000 0.764 103 P CB 0.358 32.083 31.700 0.042 0.000 0.825 104 T N 0.000 114.660 114.554 0.176 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.160 62.100 0.100 0.000 1.349 104 T CB 0.000 68.982 68.868 0.189 0.000 0.612 104 T HN 0.000 8.332 8.240 0.153 0.000 0.658