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 1es1_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENFEDHG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.483 177.584 -0.168 0.000 1.274 3 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 3 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 4 V N 1.064 120.831 119.914 -0.246 0.000 2.709 4 V HA 0.722 4.867 4.120 0.042 0.000 0.308 4 V C -0.513 175.280 176.094 -0.502 0.000 1.062 4 V CA -0.649 61.423 62.300 -0.381 0.000 0.901 4 V CB 1.741 33.263 31.823 -0.501 0.000 1.003 4 V HN 0.966 nan 8.190 nan 0.000 0.425 5 K N 4.904 125.041 120.400 -0.440 0.000 2.211 5 K HA 0.516 4.861 4.320 0.042 0.000 0.275 5 K C -1.829 174.479 176.600 -0.486 0.000 1.024 5 K CA -0.479 55.552 56.287 -0.426 0.000 0.887 5 K CB 0.975 33.288 32.500 -0.312 0.000 1.084 5 K HN 0.685 nan 8.250 nan 0.000 0.463 6 Y N 2.723 122.843 120.300 -0.300 0.000 2.360 6 Y HA 0.315 4.889 4.550 0.040 0.000 0.337 6 Y C -0.761 174.985 175.900 -0.256 0.000 1.039 6 Y CA -0.562 57.413 58.100 -0.208 0.000 1.109 6 Y CB 1.099 39.411 38.460 -0.247 0.000 1.201 6 Y HN 0.435 nan 8.280 nan 0.000 0.458 7 Y N 0.238 120.693 120.300 0.259 0.000 2.468 7 Y HA 0.509 5.085 4.550 0.044 0.000 0.342 7 Y C 0.482 176.527 175.900 0.241 0.000 1.021 7 Y CA -1.202 57.038 58.100 0.234 0.000 1.079 7 Y CB 1.897 40.484 38.460 0.213 0.000 1.226 7 Y HN 0.576 nan 8.280 nan 0.000 0.460 8 T N -0.897 113.873 114.554 0.361 0.000 2.902 8 T HA 0.219 4.594 4.350 0.042 0.000 0.280 8 T C 0.800 175.633 174.700 0.221 0.000 0.992 8 T CA -0.731 61.508 62.100 0.231 0.000 1.015 8 T CB 0.965 69.901 68.868 0.114 0.000 1.044 8 T HN 0.470 nan 8.240 nan 0.000 0.520 9 L N 0.694 122.010 121.223 0.155 0.000 2.127 9 L HA -0.011 4.354 4.340 0.042 0.000 0.211 9 L C 2.693 179.635 176.870 0.121 0.000 1.089 9 L CA 1.708 56.630 54.840 0.136 0.000 0.757 9 L CB -1.375 40.742 42.059 0.096 0.000 0.899 9 L HN 0.984 nan 8.230 nan 0.000 0.434 10 E N -0.389 119.871 120.200 0.101 0.000 2.051 10 E HA -0.238 4.137 4.350 0.042 0.000 0.192 10 E C 1.933 178.595 176.600 0.102 0.000 0.991 10 E CA 1.467 57.914 56.400 0.079 0.000 0.799 10 E CB 0.049 29.782 29.700 0.056 0.000 0.748 10 E HN 0.582 nan 8.360 nan 0.000 0.449 11 E N 0.340 120.638 120.200 0.164 0.000 2.077 11 E HA -0.178 4.197 4.350 0.042 0.000 0.193 11 E C 2.263 178.997 176.600 0.222 0.000 0.989 11 E CA 1.269 57.797 56.400 0.212 0.000 0.800 11 E CB -0.127 29.790 29.700 0.362 0.000 0.746 11 E HN 0.395 nan 8.360 nan 0.000 0.452 12 I N 1.906 122.635 120.570 0.266 0.000 2.226 12 I HA -0.320 3.875 4.170 0.042 0.000 0.245 12 I C 2.806 179.020 176.117 0.161 0.000 1.100 12 I CA 1.408 62.878 61.300 0.283 0.000 1.374 12 I CB -0.548 37.625 38.000 0.288 0.000 1.057 12 I HN 0.186 nan 8.210 nan 0.000 0.413 13 Q N 1.604 121.464 119.800 0.101 0.000 2.291 13 Q HA -0.203 4.162 4.340 0.042 0.000 0.206 13 Q C 1.747 177.730 176.000 -0.029 0.000 0.976 13 Q CA 1.256 57.085 55.803 0.043 0.000 0.875 13 Q CB -0.367 28.391 28.738 0.034 0.000 0.927 13 Q HN 0.466 nan 8.270 nan 0.000 0.450 14 K N 0.139 120.492 120.400 -0.078 0.000 2.365 14 K HA -0.019 4.326 4.320 0.042 0.000 0.199 14 K C 0.212 176.543 176.600 -0.448 0.000 1.045 14 K CA 0.434 56.580 56.287 -0.235 0.000 0.962 14 K CB 0.137 32.471 32.500 -0.277 0.000 0.759 14 K HN 0.423 nan 8.250 nan 0.000 0.469 15 H N 1.813 120.663 119.070 -0.366 0.000 2.652 15 H HA 0.086 4.665 4.556 0.040 0.000 0.233 15 H C -0.221 174.969 175.328 -0.229 0.000 1.762 15 H CA -0.051 55.702 56.048 -0.492 0.000 1.285 15 H CB -0.250 28.809 29.762 -1.172 0.000 1.668 15 H HN 0.272 nan 8.280 nan 0.000 0.550 16 N N 1.146 119.775 118.700 -0.119 0.000 2.636 16 N HA -0.027 4.738 4.740 0.042 0.000 0.287 16 N C -0.862 174.613 175.510 -0.059 0.000 1.817 16 N CA -0.612 52.409 53.050 -0.048 0.000 0.842 16 N CB -0.289 38.182 38.487 -0.027 0.000 1.353 16 N HN 0.368 nan 8.380 nan 0.000 0.500 17 N N -1.395 117.263 118.700 -0.070 0.000 3.038 17 N HA 0.349 5.114 4.740 0.042 0.000 0.307 17 N C 0.675 176.165 175.510 -0.033 0.000 1.441 17 N CA -0.299 52.717 53.050 -0.058 0.000 0.772 17 N CB 0.274 38.711 38.487 -0.083 0.000 1.651 17 N HN -0.070 nan 8.380 nan 0.000 0.593 18 S N -1.536 114.148 115.700 -0.027 0.000 2.469 18 S HA -0.170 4.325 4.470 0.042 0.000 0.238 18 S C 1.323 175.921 174.600 -0.003 0.000 0.998 18 S CA 1.099 59.292 58.200 -0.012 0.000 0.957 18 S CB -0.341 62.852 63.200 -0.012 0.000 0.764 18 S HN 0.658 nan 8.310 nan 0.000 0.514 19 K N 0.508 120.899 120.400 -0.014 0.000 2.242 19 K HA 0.212 4.557 4.320 0.042 0.000 0.200 19 K C 0.270 176.884 176.600 0.025 0.000 1.050 19 K CA 0.548 56.834 56.287 -0.001 0.000 0.981 19 K CB 0.283 32.769 32.500 -0.023 0.000 0.795 19 K HN 0.304 nan 8.250 nan 0.000 0.477 20 S N -0.433 115.272 115.700 0.008 0.000 2.546 20 S HA 0.350 4.845 4.470 0.042 0.000 0.272 20 S C -1.582 173.053 174.600 0.059 0.000 1.140 20 S CA -0.655 57.584 58.200 0.065 0.000 0.920 20 S CB 2.169 65.408 63.200 0.064 0.000 1.083 20 S HN 0.066 nan 8.310 nan 0.000 0.476 21 T N 4.779 119.433 114.554 0.167 0.000 2.930 21 T HA 0.490 4.865 4.350 0.042 0.000 0.313 21 T C -1.589 173.329 174.700 0.364 0.000 1.019 21 T CA -0.287 61.916 62.100 0.172 0.000 1.004 21 T CB 0.173 69.099 68.868 0.098 0.000 0.987 21 T HN 0.505 nan 8.240 nan 0.000 0.456 22 W N 4.073 125.383 121.300 0.016 0.000 2.706 22 W HA 0.815 5.497 4.660 0.037 0.000 0.346 22 W C -0.766 175.740 176.519 -0.021 0.000 1.071 22 W CA -1.490 55.831 57.345 -0.040 0.000 1.206 22 W CB 1.076 30.463 29.460 -0.122 0.000 1.413 22 W HN 0.520 nan 8.180 nan 0.000 0.542 23 L N 0.299 121.635 121.223 0.188 0.000 2.568 23 L HA 0.705 5.070 4.340 0.042 0.000 0.257 23 L C -1.118 175.811 176.870 0.100 0.000 1.024 23 L CA -1.367 53.536 54.840 0.105 0.000 0.854 23 L CB 1.221 43.292 42.059 0.019 0.000 1.460 23 L HN 0.279 nan 8.230 nan 0.000 0.409 24 I N 1.632 122.241 120.570 0.065 0.000 2.460 24 I HA 0.652 4.847 4.170 0.042 0.000 0.298 24 I C -0.929 175.164 176.117 -0.039 0.000 0.989 24 I CA -0.606 60.742 61.300 0.080 0.000 1.173 24 I CB 1.779 39.832 38.000 0.089 0.000 1.338 24 I HN 0.402 nan 8.210 nan 0.000 0.456 25 L N 5.669 126.890 121.223 -0.005 0.000 2.482 25 L HA 0.418 4.783 4.340 0.042 0.000 0.269 25 L C -0.603 176.215 176.870 -0.086 0.000 0.967 25 L CA -0.817 53.872 54.840 -0.252 0.000 0.851 25 L CB 1.314 43.009 42.059 -0.607 0.000 1.242 25 L HN 0.660 nan 8.230 nan 0.000 0.404 26 H N 3.914 122.877 119.070 -0.178 0.000 2.604 26 H HA -0.225 4.357 4.556 0.044 0.000 0.321 26 H C -0.058 175.172 175.328 -0.164 0.000 1.132 26 H CA 0.984 56.874 56.048 -0.265 0.000 1.129 26 H CB -1.189 28.519 29.762 -0.089 0.000 1.526 26 H HN 0.790 nan 8.280 nan 0.000 0.415 27 Y N -3.366 117.015 120.300 0.136 0.000 4.916 27 Y HA -0.317 4.259 4.550 0.044 0.000 0.247 27 Y C 0.953 176.914 175.900 0.102 0.000 0.962 27 Y CA 1.361 59.530 58.100 0.114 0.000 1.933 27 Y CB -1.648 36.877 38.460 0.109 0.000 1.451 27 Y HN 0.372 nan 8.280 nan 0.000 0.539 28 K N 0.226 120.744 120.400 0.196 0.000 2.164 28 K HA 0.697 5.042 4.320 0.042 0.000 0.258 28 K C -0.258 176.317 176.600 -0.043 0.000 0.951 28 K CA -0.895 55.407 56.287 0.024 0.000 0.844 28 K CB 2.413 34.848 32.500 -0.108 0.000 1.099 28 K HN -0.168 nan 8.250 nan 0.000 0.435 29 V N 3.663 123.451 119.914 -0.209 0.000 2.407 29 V HA 0.244 4.389 4.120 0.042 0.000 0.278 29 V C -1.022 174.771 176.094 -0.501 0.000 1.037 29 V CA -0.671 61.480 62.300 -0.250 0.000 0.900 29 V CB 0.089 31.708 31.823 -0.340 0.000 0.983 29 V HN 0.549 nan 8.190 nan 0.000 0.459 30 Y N 2.006 122.133 120.300 -0.289 0.000 2.352 30 Y HA 0.461 5.039 4.550 0.048 0.000 0.339 30 Y C 0.171 175.873 175.900 -0.329 0.000 0.992 30 Y CA -1.272 56.668 58.100 -0.267 0.000 1.100 30 Y CB 1.386 39.729 38.460 -0.196 0.000 1.192 30 Y HN 0.566 nan 8.280 nan 0.000 0.458 31 D N 4.017 124.288 120.400 -0.215 0.000 2.396 31 D HA 0.235 4.900 4.640 0.042 0.000 0.225 31 D C -0.147 176.152 176.300 -0.002 0.000 1.121 31 D CA -0.005 53.894 54.000 -0.169 0.000 0.853 31 D CB 0.754 41.420 40.800 -0.224 0.000 1.043 31 D HN 0.664 nan 8.370 nan 0.000 0.500 32 L N 3.117 124.338 121.223 -0.003 0.000 2.700 32 L HA 0.079 4.444 4.340 0.042 0.000 0.234 32 L C 1.940 178.801 176.870 -0.014 0.000 1.156 32 L CA -0.144 54.615 54.840 -0.136 0.000 0.946 32 L CB 0.054 42.041 42.059 -0.119 0.000 1.216 32 L HN 0.303 nan 8.230 nan 0.000 0.493 33 T N 0.265 114.868 114.554 0.082 0.000 2.620 33 T HA -0.258 4.117 4.350 0.042 0.000 0.267 33 T C 1.662 176.406 174.700 0.073 0.000 1.044 33 T CA 1.680 63.838 62.100 0.097 0.000 1.161 33 T CB -0.109 68.847 68.868 0.146 0.000 0.862 33 T HN 0.358 nan 8.240 nan 0.000 0.438 34 K N -0.326 120.132 120.400 0.097 0.000 2.444 34 K HA 0.189 4.534 4.320 0.042 0.000 0.193 34 K C 1.189 177.872 176.600 0.138 0.000 1.024 34 K CA 0.045 56.404 56.287 0.121 0.000 1.077 34 K CB 0.075 32.680 32.500 0.175 0.000 0.833 34 K HN 0.310 nan 8.250 nan 0.000 0.517 35 F N 0.804 120.659 119.950 -0.157 0.000 2.717 35 F HA 0.193 4.746 4.527 0.042 0.000 0.297 35 F C 1.267 177.005 175.800 -0.103 0.000 1.113 35 F CA -0.077 57.794 58.000 -0.215 0.000 1.319 35 F CB 0.161 38.742 39.000 -0.698 0.000 1.097 35 F HN -0.169 nan 8.300 nan 0.000 0.595 36 L N 0.185 121.323 121.223 -0.141 0.000 2.034 36 L HA -0.254 4.111 4.340 0.042 0.000 0.217 36 L C 2.092 178.850 176.870 -0.187 0.000 1.077 36 L CA 1.649 56.392 54.840 -0.161 0.000 0.769 36 L CB -0.685 41.338 42.059 -0.060 0.000 0.890 36 L HN 0.089 nan 8.230 nan 0.000 0.435 37 E N -0.493 119.621 120.200 -0.144 0.000 2.435 37 E HA -0.081 4.294 4.350 0.042 0.000 0.195 37 E C 1.795 178.302 176.600 -0.155 0.000 1.029 37 E CA 0.461 56.792 56.400 -0.115 0.000 0.865 37 E CB 0.213 29.880 29.700 -0.054 0.000 0.833 37 E HN 0.488 nan 8.360 nan 0.000 0.510 38 E N -0.327 119.711 120.200 -0.269 0.000 2.431 38 E HA -0.025 4.350 4.350 0.042 0.000 0.200 38 E C 0.592 176.949 176.600 -0.405 0.000 0.995 38 E CA -0.044 56.209 56.400 -0.246 0.000 0.915 38 E CB -0.069 29.575 29.700 -0.093 0.000 0.930 38 E HN 0.368 nan 8.360 nan 0.000 0.496 39 H N 2.884 121.441 119.070 -0.856 0.000 3.138 39 H HA 0.001 4.572 4.556 0.026 0.000 0.275 39 H C -1.612 173.562 175.328 -0.256 0.000 0.997 39 H CA -1.333 54.282 56.048 -0.721 0.000 1.460 39 H CB 1.084 30.448 29.762 -0.663 0.000 1.524 39 H HN -0.187 nan 8.280 nan 0.000 0.532 40 P HA -0.132 nan 4.420 nan 0.000 0.217 40 P C 1.329 178.329 177.300 -0.500 0.000 1.148 40 P CA 1.663 64.559 63.100 -0.340 0.000 0.828 40 P CB 0.045 31.635 31.700 -0.184 0.000 0.783 41 G N -1.955 106.214 108.800 -1.051 0.000 2.920 41 G HA2 0.368 4.353 3.960 0.042 0.000 0.208 41 G HA3 0.368 4.353 3.960 0.042 0.000 0.208 41 G C 0.609 175.309 174.900 -0.332 0.000 1.159 41 G CA 0.393 45.081 45.100 -0.686 0.000 0.784 41 G HN 0.596 nan 8.290 nan 0.000 0.535 42 G N 0.135 108.768 108.800 -0.277 0.000 2.663 42 G HA2 -0.066 3.919 3.960 0.042 0.000 0.686 42 G HA3 -0.066 3.919 3.960 0.042 0.000 0.686 42 G C 0.390 175.361 174.900 0.119 0.000 1.288 42 G CA 0.216 45.287 45.100 -0.049 0.000 0.836 42 G HN 0.515 nan 8.290 nan 0.000 0.584 43 E N -0.574 119.645 120.200 0.031 0.000 2.276 43 E HA 0.100 4.475 4.350 0.042 0.000 0.193 43 E C 1.786 178.397 176.600 0.019 0.000 0.983 43 E CA 0.833 57.243 56.400 0.018 0.000 0.861 43 E CB 0.076 29.763 29.700 -0.022 0.000 0.817 43 E HN 0.646 nan 8.360 nan 0.000 0.485 44 E N 1.175 121.386 120.200 0.017 0.000 2.085 44 E HA -0.196 4.179 4.350 0.042 0.000 0.194 44 E C 2.121 178.736 176.600 0.026 0.000 0.994 44 E CA 1.408 57.817 56.400 0.015 0.000 0.801 44 E CB 0.034 29.739 29.700 0.010 0.000 0.743 44 E HN 0.232 nan 8.360 nan 0.000 0.453 45 V N 0.721 120.660 119.914 0.042 0.000 2.720 45 V HA -0.182 3.963 4.120 0.042 0.000 0.256 45 V C 1.943 178.061 176.094 0.039 0.000 1.082 45 V CA 1.299 63.630 62.300 0.052 0.000 1.101 45 V CB -0.156 31.702 31.823 0.057 0.000 0.693 45 V HN 0.305 nan 8.190 nan 0.000 0.479 46 L N -0.991 120.240 121.223 0.013 0.000 2.202 46 L HA 0.055 4.420 4.340 0.042 0.000 0.205 46 L C 2.716 179.581 176.870 -0.007 0.000 1.083 46 L CA 0.922 55.742 54.840 -0.033 0.000 0.790 46 L CB -0.518 41.481 42.059 -0.100 0.000 0.942 46 L HN 0.144 nan 8.230 nan 0.000 0.452 47 R N 0.318 120.819 120.500 0.002 0.000 2.115 47 R HA -0.142 4.223 4.340 0.042 0.000 0.230 47 R C 1.991 178.299 176.300 0.013 0.000 1.111 47 R CA 1.069 57.173 56.100 0.007 0.000 0.976 47 R CB -0.128 30.175 30.300 0.005 0.000 0.870 47 R HN 0.401 nan 8.270 nan 0.000 0.445 48 E N 0.102 120.313 120.200 0.018 0.000 2.268 48 E HA -0.154 4.221 4.350 0.042 0.000 0.195 48 E C 1.557 178.173 176.600 0.027 0.000 0.995 48 E CA 0.738 57.152 56.400 0.023 0.000 0.836 48 E CB 0.260 29.979 29.700 0.031 0.000 0.763 48 E HN 0.262 nan 8.360 nan 0.000 0.491 49 Q N -0.672 119.144 119.800 0.027 0.000 2.319 49 Q HA 0.198 4.563 4.340 0.042 0.000 0.209 49 Q C 0.283 176.301 176.000 0.030 0.000 0.884 49 Q CA 0.047 55.867 55.803 0.028 0.000 0.938 49 Q CB 0.552 29.305 28.738 0.025 0.000 1.098 49 Q HN 0.086 nan 8.270 nan 0.000 0.517 50 A N 0.598 123.436 122.820 0.031 0.000 2.587 50 A HA 0.306 4.651 4.320 0.042 0.000 0.235 50 A C 1.347 178.964 177.584 0.056 0.000 1.044 50 A CA 1.239 53.305 52.037 0.048 0.000 0.754 50 A CB -0.381 18.641 19.000 0.037 0.000 0.968 50 A HN 0.573 nan 8.150 nan 0.000 0.509 51 G N 1.069 109.924 108.800 0.092 0.000 2.179 51 G HA2 0.111 4.096 3.960 0.042 0.000 0.260 51 G HA3 0.111 4.096 3.960 0.042 0.000 0.260 51 G C 0.941 175.894 174.900 0.089 0.000 0.977 51 G CA 0.813 45.968 45.100 0.091 0.000 0.641 51 G HN 2.266 nan 8.290 nan 0.000 0.533 52 G N -1.246 107.600 108.800 0.077 0.000 3.022 52 G HA2 0.538 4.523 3.960 0.042 0.000 0.284 52 G HA3 0.538 4.523 3.960 0.042 0.000 0.284 52 G C -1.668 173.265 174.900 0.056 0.000 1.375 52 G CA 0.248 45.388 45.100 0.067 0.000 0.902 52 G HN 0.231 nan 8.290 nan 0.000 0.538 53 D N 0.344 120.770 120.400 0.044 0.000 2.316 53 D HA 0.453 5.118 4.640 0.042 0.000 0.245 53 D C 0.559 176.851 176.300 -0.014 0.000 1.171 53 D CA -0.102 53.907 54.000 0.014 0.000 0.856 53 D CB 1.460 42.273 40.800 0.022 0.000 1.090 53 D HN 0.410 nan 8.370 nan 0.000 0.476 54 A N 3.266 126.056 122.820 -0.049 0.000 2.574 54 A HA 0.148 4.493 4.320 0.042 0.000 0.283 54 A C 1.637 179.186 177.584 -0.057 0.000 1.270 54 A CA -0.282 51.733 52.037 -0.035 0.000 0.945 54 A CB 0.124 19.105 19.000 -0.031 0.000 1.127 54 A HN 0.558 nan 8.150 nan 0.000 0.522 55 T N 0.483 114.954 114.554 -0.138 0.000 2.652 55 T HA -0.190 4.185 4.350 0.042 0.000 0.267 55 T C 1.694 176.358 174.700 -0.060 0.000 1.039 55 T CA 2.043 64.009 62.100 -0.223 0.000 1.153 55 T CB -0.167 68.459 68.868 -0.403 0.000 0.863 55 T HN 0.691 nan 8.240 nan 0.000 0.428 56 E N 1.246 121.425 120.200 -0.036 0.000 2.058 56 E HA -0.167 4.208 4.350 0.042 0.000 0.194 56 E C 2.254 178.872 176.600 0.029 0.000 0.997 56 E CA 1.435 57.835 56.400 0.000 0.000 0.801 56 E CB -0.323 29.373 29.700 -0.006 0.000 0.746 56 E HN 0.527 nan 8.360 nan 0.000 0.450 57 N N 0.548 119.284 118.700 0.060 0.000 2.120 57 N HA -0.171 4.594 4.740 0.042 0.000 0.188 57 N C 1.551 177.212 175.510 0.253 0.000 1.024 57 N CA 0.974 54.089 53.050 0.107 0.000 0.852 57 N CB -0.374 38.217 38.487 0.174 0.000 1.003 57 N HN 0.100 nan 8.380 nan 0.000 0.424 58 F N 2.023 122.025 119.950 0.086 0.000 2.069 58 F HA -0.143 4.404 4.527 0.034 0.000 0.298 58 F C 2.067 177.987 175.800 0.200 0.000 1.113 58 F CA 1.451 59.513 58.000 0.104 0.000 1.214 58 F CB -0.114 38.803 39.000 -0.137 0.000 0.978 58 F HN -0.041 nan 8.300 nan 0.000 0.474 59 E N 0.010 120.274 120.200 0.107 0.000 2.204 59 E HA -0.203 4.172 4.350 0.042 0.000 0.194 59 E C 1.804 178.388 176.600 -0.027 0.000 0.989 59 E CA 1.332 57.743 56.400 0.019 0.000 0.824 59 E CB -0.614 29.149 29.700 0.105 0.000 0.756 59 E HN 0.569 nan 8.360 nan 0.000 0.477 60 D N -0.163 120.203 120.400 -0.056 0.000 2.144 60 D HA -0.127 4.538 4.640 0.042 0.000 0.199 60 D C 1.129 177.289 176.300 -0.233 0.000 0.984 60 D CA 0.936 54.833 54.000 -0.172 0.000 0.834 60 D CB 0.057 40.693 40.800 -0.273 0.000 0.955 60 D HN 0.297 nan 8.370 nan 0.000 0.465 61 H N -1.163 117.889 119.070 -0.030 0.000 2.539 61 H HA 0.325 4.891 4.556 0.017 0.000 0.267 61 H C 0.855 176.081 175.328 -0.171 0.000 0.982 61 H CA 0.303 56.298 56.048 -0.088 0.000 1.146 61 H CB 0.354 30.066 29.762 -0.083 0.000 1.382 61 H HN 0.086 nan 8.280 nan 0.000 0.577 62 G N 1.868 110.637 108.800 -0.053 0.000 2.247 62 G HA2 -0.327 3.658 3.960 0.042 0.000 0.260 62 G HA3 -0.327 3.658 3.960 0.042 0.000 0.260 62 G C -0.791 174.021 174.900 -0.147 0.000 0.852 62 G CA -0.073 44.975 45.100 -0.087 0.000 1.281 62 G HN 0.532 nan 8.290 nan 0.000 0.378 63 H N 0.683 119.569 119.070 -0.307 0.000 2.790 63 H HA 0.430 5.007 4.556 0.035 0.000 0.358 63 H C 1.470 176.740 175.328 -0.097 0.000 1.103 63 H CA 0.602 56.508 56.048 -0.235 0.000 1.426 63 H CB 0.880 30.383 29.762 -0.432 0.000 1.424 63 H HN 0.668 nan 8.280 nan 0.000 0.599 64 S N 1.135 116.864 115.700 0.049 0.000 2.608 64 S HA 0.004 4.499 4.470 0.042 0.000 0.261 64 S C 1.260 175.916 174.600 0.094 0.000 1.314 64 S CA -0.179 58.052 58.200 0.052 0.000 0.992 64 S CB 0.854 64.076 63.200 0.037 0.000 0.935 64 S HN 0.691 nan 8.310 nan 0.000 0.564 65 T N 1.136 115.732 114.554 0.070 0.000 2.746 65 T HA -0.108 4.267 4.350 0.042 0.000 0.267 65 T C 1.197 175.949 174.700 0.087 0.000 1.039 65 T CA 1.664 63.809 62.100 0.074 0.000 1.142 65 T CB -0.632 68.265 68.868 0.049 0.000 0.866 65 T HN 0.640 nan 8.240 nan 0.000 0.444 66 D N 1.400 121.849 120.400 0.081 0.000 2.123 66 D HA -0.055 4.610 4.640 0.042 0.000 0.196 66 D C 2.412 178.786 176.300 0.123 0.000 0.992 66 D CA 1.311 55.363 54.000 0.086 0.000 0.833 66 D CB -0.389 40.457 40.800 0.077 0.000 0.954 66 D HN 0.417 nan 8.370 nan 0.000 0.455 67 A N 1.187 124.107 122.820 0.167 0.000 1.902 67 A HA -0.195 4.149 4.320 0.042 0.000 0.217 67 A C 2.219 179.942 177.584 0.233 0.000 1.181 67 A CA 1.345 53.531 52.037 0.248 0.000 0.623 67 A CB -0.448 18.773 19.000 0.369 0.000 0.818 67 A HN 0.132 nan 8.150 nan 0.000 0.443 68 R N -0.550 120.086 120.500 0.226 0.000 2.092 68 R HA -0.072 4.293 4.340 0.042 0.000 0.231 68 R C 2.066 178.442 176.300 0.126 0.000 1.119 68 R CA 1.252 57.481 56.100 0.215 0.000 0.970 68 R CB -0.219 30.206 30.300 0.209 0.000 0.864 68 R HN 0.474 nan 8.270 nan 0.000 0.440 69 E N 0.752 121.010 120.200 0.095 0.000 2.110 69 E HA -0.177 4.198 4.350 0.042 0.000 0.193 69 E C 1.953 178.570 176.600 0.028 0.000 0.988 69 E CA 0.845 57.276 56.400 0.052 0.000 0.804 69 E CB -0.142 29.582 29.700 0.041 0.000 0.745 69 E HN 0.150 nan 8.360 nan 0.000 0.458 70 L N 1.426 122.677 121.223 0.047 0.000 2.093 70 L HA -0.130 4.235 4.340 0.042 0.000 0.208 70 L C 2.357 179.212 176.870 -0.025 0.000 1.085 70 L CA 1.939 56.783 54.840 0.007 0.000 0.755 70 L CB -0.764 41.340 42.059 0.074 0.000 0.904 70 L HN 0.069 nan 8.230 nan 0.000 0.435 71 S N -0.884 114.847 115.700 0.052 0.000 2.400 71 S HA -0.278 4.217 4.470 0.042 0.000 0.232 71 S C 1.963 176.681 174.600 0.196 0.000 1.025 71 S CA 1.383 59.654 58.200 0.119 0.000 0.993 71 S CB -0.707 62.476 63.200 -0.027 0.000 0.808 71 S HN 0.556 nan 8.310 nan 0.000 0.478 72 K N 1.155 121.602 120.400 0.077 0.000 2.160 72 K HA -0.118 4.226 4.320 0.042 0.000 0.206 72 K C 2.500 179.016 176.600 -0.141 0.000 1.047 72 K CA 1.743 58.027 56.287 -0.004 0.000 0.930 72 K CB -0.820 31.660 32.500 -0.033 0.000 0.720 72 K HN 0.810 nan 8.250 nan 0.000 0.450 73 T N -1.360 113.023 114.554 -0.285 0.000 3.007 73 T HA -0.101 4.274 4.350 0.042 0.000 0.270 73 T C 1.327 175.695 174.700 -0.553 0.000 1.107 73 T CA 0.818 62.636 62.100 -0.472 0.000 1.118 73 T CB -0.224 68.243 68.868 -0.668 0.000 0.889 73 T HN 0.045 nan 8.240 nan 0.000 0.506 74 F N 0.851 120.744 119.950 -0.095 0.000 2.727 74 F HA 0.507 5.063 4.527 0.048 0.000 0.302 74 F C 0.807 176.470 175.800 -0.227 0.000 1.097 74 F CA -1.619 56.317 58.000 -0.107 0.000 1.330 74 F CB -0.305 38.660 39.000 -0.058 0.000 1.084 74 F HN 0.128 nan 8.300 nan 0.000 0.578 75 I N 2.524 122.950 120.570 -0.240 0.000 2.556 75 I HA -0.005 4.190 4.170 0.042 0.000 0.284 75 I C 1.317 177.222 176.117 -0.352 0.000 1.114 75 I CA 0.281 61.270 61.300 -0.519 0.000 1.418 75 I CB 0.830 38.520 38.000 -0.517 0.000 1.394 75 I HN 0.172 nan 8.210 nan 0.000 0.552 76 I N 2.046 122.374 120.570 -0.403 0.000 4.240 76 I HA 0.607 4.802 4.170 0.042 0.000 0.331 76 I C 0.592 176.613 176.117 -0.159 0.000 1.381 76 I CA -0.149 60.969 61.300 -0.302 0.000 1.136 76 I CB 0.540 38.267 38.000 -0.455 0.000 1.137 76 I HN 0.660 nan 8.210 nan 0.000 0.411 77 G N 0.876 109.567 108.800 -0.182 0.000 2.336 77 G HA2 0.334 4.319 3.960 0.042 0.000 0.286 77 G HA3 0.334 4.319 3.960 0.042 0.000 0.286 77 G C -1.946 172.931 174.900 -0.039 0.000 1.269 77 G CA -0.625 44.453 45.100 -0.036 0.000 0.873 77 G HN 0.200 nan 8.290 nan 0.000 0.494 78 E N -1.183 119.070 120.200 0.089 0.000 2.392 78 E HA 0.531 4.906 4.350 0.042 0.000 0.269 78 E C -1.186 175.647 176.600 0.388 0.000 0.924 78 E CA -0.976 55.547 56.400 0.205 0.000 0.784 78 E CB 2.944 32.786 29.700 0.237 0.000 1.292 78 E HN 0.448 nan 8.360 nan 0.000 0.447 79 L N 2.558 123.969 121.223 0.315 0.000 2.410 79 L HA 0.073 4.438 4.340 0.042 0.000 0.273 79 L C 0.052 177.007 176.870 0.141 0.000 1.152 79 L CA 0.100 55.101 54.840 0.268 0.000 0.855 79 L CB 0.186 42.393 42.059 0.246 0.000 1.129 79 L HN 0.524 nan 8.230 nan 0.000 0.463 80 H N 6.972 126.062 119.070 0.033 0.000 3.094 80 H HA 0.023 4.603 4.556 0.041 0.000 0.320 80 H C -1.835 173.311 175.328 -0.303 0.000 1.000 80 H CA -1.133 54.781 56.048 -0.224 0.000 1.413 80 H CB 1.014 30.726 29.762 -0.083 0.000 1.405 80 H HN 0.535 nan 8.280 nan 0.000 0.586 81 P HA -0.158 nan 4.420 nan 0.000 0.217 81 P C 0.907 178.190 177.300 -0.028 0.000 1.148 81 P CA 1.394 64.348 63.100 -0.244 0.000 0.834 81 P CB 0.353 31.838 31.700 -0.359 0.000 0.783 82 D N -1.260 119.258 120.400 0.197 0.000 2.312 82 D HA -0.095 4.570 4.640 0.042 0.000 0.211 82 D C 0.944 177.223 176.300 -0.034 0.000 0.964 82 D CA 1.007 55.012 54.000 0.009 0.000 0.877 82 D CB -0.350 40.374 40.800 -0.126 0.000 0.924 82 D HN 0.199 nan 8.370 nan 0.000 0.515 83 D N -0.121 120.274 120.400 -0.007 0.000 2.369 83 D HA 0.087 4.752 4.640 0.042 0.000 0.211 83 D C 0.797 177.094 176.300 -0.005 0.000 1.077 83 D CA -0.021 53.980 54.000 0.001 0.000 0.842 83 D CB 0.721 41.546 40.800 0.042 0.000 0.947 83 D HN 0.101 nan 8.370 nan 0.000 0.509 84 R N 0.000 120.454 120.500 -0.077 0.000 2.786 84 R HA 0.000 4.365 4.340 0.042 0.000 0.208 84 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 84 R CB 0.000 30.022 30.300 -0.463 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535