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 1g8z_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQAIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.011 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 P HA 0.329 nan 4.420 nan 0.000 0.272 2 P C -0.256 177.040 177.300 -0.006 0.000 1.223 2 P CA -0.233 62.861 63.100 -0.010 0.000 0.784 2 P CB 1.060 32.756 31.700 -0.006 0.000 0.923 3 Q N 0.544 120.339 119.800 -0.009 0.000 2.217 3 Q HA 0.121 4.461 4.340 0.000 0.000 0.217 3 Q C -0.184 175.810 176.000 -0.009 0.000 0.844 3 Q CA -0.136 55.662 55.803 -0.007 0.000 0.957 3 Q CB 0.265 28.998 28.738 -0.008 0.000 1.127 3 Q HN 0.649 nan 8.270 nan 0.000 0.503 4 N N -1.696 116.998 118.700 -0.011 0.000 2.927 4 N HA 0.153 4.893 4.740 0.000 0.000 0.248 4 N C -0.215 175.285 175.510 -0.017 0.000 1.443 4 N CA -0.720 52.322 53.050 -0.014 0.000 0.870 4 N CB 0.323 38.800 38.487 -0.016 0.000 1.444 4 N HN -0.060 nan 8.380 nan 0.000 0.519 5 I N -0.378 120.177 120.570 -0.025 0.000 2.493 5 I HA -0.169 4.001 4.170 0.000 0.000 0.254 5 I C 0.928 177.022 176.117 -0.039 0.000 1.160 5 I CA 1.366 62.645 61.300 -0.035 0.000 1.445 5 I CB -0.085 37.887 38.000 -0.048 0.000 1.086 5 I HN 0.718 nan 8.210 nan 0.000 0.433 6 T N 0.651 115.183 114.554 -0.037 0.000 2.708 6 T HA -0.170 4.180 4.350 0.000 0.000 0.266 6 T C 1.437 176.118 174.700 -0.031 0.000 1.037 6 T CA 1.763 63.840 62.100 -0.038 0.000 1.146 6 T CB -0.291 68.555 68.868 -0.036 0.000 0.865 6 T HN 0.387 nan 8.240 nan 0.000 0.435 7 D N 0.865 121.249 120.400 -0.026 0.000 2.144 7 D HA 0.015 4.655 4.640 0.000 0.000 0.200 7 D C 2.054 178.343 176.300 -0.019 0.000 0.978 7 D CA 0.393 54.378 54.000 -0.025 0.000 0.833 7 D CB -0.446 40.340 40.800 -0.024 0.000 0.961 7 D HN 0.260 nan 8.370 nan 0.000 0.470 8 L N 0.086 121.307 121.223 -0.003 0.000 2.017 8 L HA -0.173 4.168 4.340 0.000 0.000 0.208 8 L C 2.418 179.343 176.870 0.092 0.000 1.073 8 L CA 1.322 56.184 54.840 0.037 0.000 0.745 8 L CB -0.264 41.821 42.059 0.042 0.000 0.894 8 L HN 0.084 nan 8.230 nan 0.000 0.432 9 c N 0.158 118.779 118.600 0.035 0.000 2.413 9 c HA -0.102 4.469 4.570 0.000 0.000 0.277 9 c C 2.943 177.066 174.090 0.054 0.000 1.265 9 c CA 0.838 57.180 56.329 0.022 0.000 1.752 9 c CB -1.129 41.337 42.510 -0.074 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.377 122.443 122.820 -0.000 0.000 2.209 10 A HA -0.056 4.264 4.320 0.000 0.000 0.212 10 A C 1.867 179.402 177.584 -0.083 0.000 1.158 10 A CA 1.049 53.068 52.037 -0.030 0.000 0.742 10 A CB -0.510 18.467 19.000 -0.038 0.000 0.790 10 A HN 0.799 nan 8.150 nan 0.000 0.472 11 E N -1.552 118.564 120.200 -0.140 0.000 2.427 11 E HA -0.000 4.350 4.350 0.000 0.000 0.196 11 E C -0.684 175.582 176.600 -0.557 0.000 1.028 11 E CA 0.184 56.372 56.400 -0.353 0.000 0.864 11 E CB 0.021 29.436 29.700 -0.474 0.000 0.813 11 E HN 0.770 nan 8.360 nan 0.000 0.514 12 Y N -0.265 119.953 120.300 -0.136 0.000 2.457 12 Y HA 0.287 4.838 4.550 0.000 0.000 0.333 12 Y C 0.289 176.115 175.900 -0.124 0.000 1.119 12 Y CA -0.911 57.119 58.100 -0.116 0.000 1.143 12 Y CB 0.924 39.385 38.460 0.000 0.000 1.230 12 Y HN -0.093 nan 8.280 nan 0.000 0.469 13 H N 1.368 120.601 119.070 0.272 0.000 2.551 13 H HA 0.194 4.750 4.556 0.000 0.000 0.358 13 H C -0.066 175.412 175.328 0.249 0.000 1.151 13 H CA -0.181 55.982 56.048 0.192 0.000 1.374 13 H CB 0.454 30.309 29.762 0.156 0.000 1.473 13 H HN 0.615 nan 8.280 nan 0.000 0.574 14 N N 0.232 119.114 118.700 0.302 0.000 2.747 14 N HA -0.171 4.570 4.740 0.000 0.000 0.249 14 N C -0.554 175.070 175.510 0.190 0.000 1.107 14 N CA 1.293 54.486 53.050 0.238 0.000 0.707 14 N CB -1.550 37.107 38.487 0.284 0.000 1.054 14 N HN 0.772 nan 8.380 nan 0.000 0.555 15 T N -2.375 112.222 114.554 0.071 0.000 2.926 15 T HA 0.715 5.065 4.350 0.000 0.000 0.289 15 T C -0.143 174.511 174.700 -0.077 0.000 1.054 15 T CA -0.767 61.271 62.100 -0.103 0.000 1.015 15 T CB 3.107 71.821 68.868 -0.257 0.000 1.167 15 T HN 0.318 nan 8.240 nan 0.000 0.526 16 Q N 0.385 120.118 119.800 -0.112 0.000 2.522 16 Q HA 0.528 4.868 4.340 0.000 0.000 0.285 16 Q C -1.785 174.165 176.000 -0.084 0.000 0.982 16 Q CA -1.184 54.568 55.803 -0.086 0.000 0.805 16 Q CB 1.458 30.147 28.738 -0.081 0.000 1.457 16 Q HN 0.565 nan 8.270 nan 0.000 0.394 17 I N 2.155 122.664 120.570 -0.101 0.000 2.396 17 I HA 0.349 4.519 4.170 0.000 0.000 0.292 17 I C -0.555 175.490 176.117 -0.121 0.000 0.999 17 I CA -0.341 60.905 61.300 -0.090 0.000 1.310 17 I CB 0.845 38.795 38.000 -0.084 0.000 1.404 17 I HN 0.698 nan 8.210 nan 0.000 0.496 18 H N 2.838 121.846 119.070 -0.103 0.000 2.495 18 H HA 0.409 4.965 4.556 0.000 0.000 0.348 18 H C -0.427 174.824 175.328 -0.130 0.000 1.113 18 H CA -0.250 55.750 56.048 -0.081 0.000 1.195 18 H CB 1.557 31.291 29.762 -0.045 0.000 1.521 18 H HN 0.391 nan 8.280 nan 0.000 0.509 19 T N 5.551 120.103 114.554 -0.004 0.000 2.874 19 T HA 0.127 4.478 4.350 0.000 0.000 0.321 19 T C 0.805 175.463 174.700 -0.071 0.000 1.075 19 T CA -0.575 61.496 62.100 -0.049 0.000 0.966 19 T CB 0.458 69.302 68.868 -0.041 0.000 1.001 19 T HN 0.278 nan 8.240 nan 0.000 0.476 20 L N 1.943 123.076 121.223 -0.150 0.000 2.221 20 L HA 0.220 4.560 4.340 0.000 0.000 0.202 20 L C 1.176 177.991 176.870 -0.092 0.000 1.074 20 L CA 0.745 55.450 54.840 -0.225 0.000 0.795 20 L CB -1.068 40.637 42.059 -0.589 0.000 0.960 20 L HN 0.660 nan 8.230 nan 0.000 0.458 21 N N 2.067 120.738 118.700 -0.049 0.000 2.699 21 N HA -0.221 4.520 4.740 0.000 0.000 0.256 21 N C -0.312 175.226 175.510 0.048 0.000 0.993 21 N CA 1.048 54.101 53.050 0.005 0.000 0.759 21 N CB -0.793 37.696 38.487 0.003 0.000 0.906 21 N HN 0.479 nan 8.380 nan 0.000 0.541 22 D N -0.582 119.881 120.400 0.104 0.000 2.622 22 D HA 0.252 4.892 4.640 0.000 0.000 0.255 22 D C -0.719 175.762 176.300 0.300 0.000 1.246 22 D CA -0.684 53.429 54.000 0.189 0.000 0.795 22 D CB 1.084 42.021 40.800 0.228 0.000 1.369 22 D HN 0.191 nan 8.370 nan 0.000 0.425 23 K N 0.992 121.540 120.400 0.246 0.000 2.138 23 K HA 0.456 4.776 4.320 0.000 0.000 0.251 23 K C 0.159 176.907 176.600 0.247 0.000 1.015 23 K CA -0.585 55.830 56.287 0.215 0.000 0.917 23 K CB 0.778 33.341 32.500 0.105 0.000 1.021 23 K HN 0.378 nan 8.250 nan 0.000 0.485 24 I N 1.911 122.546 120.570 0.107 0.000 2.588 24 I HA -0.039 4.131 4.170 0.000 0.000 0.283 24 I C 0.802 177.011 176.117 0.153 0.000 1.119 24 I CA -0.162 61.061 61.300 -0.128 0.000 1.419 24 I CB 0.328 38.319 38.000 -0.016 0.000 1.394 24 I HN 0.687 nan 8.210 nan 0.000 0.562 25 F N 4.654 124.550 119.950 -0.091 0.000 2.374 25 F HA 0.064 4.592 4.527 0.000 0.000 0.291 25 F C 1.163 177.035 175.800 0.121 0.000 1.084 25 F CA 0.360 58.398 58.000 0.063 0.000 1.413 25 F CB 0.375 39.383 39.000 0.015 0.000 1.099 25 F HN 0.518 nan 8.300 nan 0.000 0.534 26 S N -1.279 114.426 115.700 0.008 0.000 2.564 26 S HA 0.448 4.918 4.470 0.000 0.000 0.274 26 S C -1.644 172.732 174.600 -0.374 0.000 1.124 26 S CA -0.573 57.472 58.200 -0.260 0.000 0.869 26 S CB 1.801 64.924 63.200 -0.127 0.000 1.105 26 S HN 0.212 nan 8.310 nan 0.000 0.472 27 Y N 0.951 120.810 120.300 -0.735 0.000 2.373 27 Y HA 0.649 5.199 4.550 0.000 0.000 0.336 27 Y C -1.022 174.679 175.900 -0.332 0.000 0.979 27 Y CA -0.137 57.641 58.100 -0.536 0.000 1.080 27 Y CB 2.177 40.225 38.460 -0.686 0.000 1.190 27 Y HN 0.887 nan 8.280 nan 0.000 0.446 28 T N 6.471 120.584 114.554 -0.734 0.000 2.861 28 T HA 0.430 4.780 4.350 0.000 0.000 0.287 28 T C -1.405 172.916 174.700 -0.633 0.000 1.003 28 T CA -0.842 60.963 62.100 -0.493 0.000 0.977 28 T CB 1.428 70.127 68.868 -0.281 0.000 0.996 28 T HN 0.718 nan 8.240 nan 0.000 0.448 29 E N 0.928 120.924 120.200 -0.340 0.000 2.356 29 E HA 0.687 5.037 4.350 0.000 0.000 0.275 29 E C -1.374 175.170 176.600 -0.093 0.000 0.904 29 E CA -0.847 55.424 56.400 -0.214 0.000 0.757 29 E CB 2.065 31.718 29.700 -0.080 0.000 1.232 29 E HN 0.445 nan 8.360 nan 0.000 0.442 30 S N 2.224 117.884 115.700 -0.067 0.000 2.542 30 S HA 0.414 4.884 4.470 0.000 0.000 0.293 30 S C -0.027 174.562 174.600 -0.018 0.000 1.089 30 S CA -0.791 57.386 58.200 -0.038 0.000 0.961 30 S CB 1.053 64.226 63.200 -0.044 0.000 1.062 30 S HN 0.619 nan 8.310 nan 0.000 0.483 31 L N 2.453 123.671 121.223 -0.009 0.000 2.693 31 L HA 0.707 5.048 4.340 0.000 0.000 0.235 31 L C 0.829 177.695 176.870 -0.005 0.000 1.127 31 L CA -0.192 54.647 54.840 -0.003 0.000 0.914 31 L CB -0.653 41.408 42.059 0.003 0.000 1.193 31 L HN 0.578 nan 8.230 nan 0.000 0.502 32 A N 1.144 123.957 122.820 -0.010 0.000 2.511 32 A HA 0.504 4.825 4.320 0.000 0.000 0.242 32 A C 1.087 178.666 177.584 -0.009 0.000 1.069 32 A CA 0.247 52.278 52.037 -0.010 0.000 0.763 32 A CB -0.466 18.526 19.000 -0.013 0.000 1.001 32 A HN 0.456 nan 8.150 nan 0.000 0.498 33 G N 1.020 109.815 108.800 -0.007 0.000 2.138 33 G HA2 0.313 4.273 3.960 0.000 0.000 0.256 33 G HA3 0.313 4.273 3.960 0.000 0.000 0.256 33 G C 0.608 175.504 174.900 -0.008 0.000 1.141 33 G CA 0.585 45.681 45.100 -0.006 0.000 0.967 33 G HN 1.045 nan 8.290 nan 0.000 0.435 34 K N -0.031 120.364 120.400 -0.007 0.000 3.587 34 K HA -0.146 4.174 4.320 0.000 0.000 0.294 34 K C 1.223 177.817 176.600 -0.010 0.000 1.279 34 K CA 1.547 57.828 56.287 -0.009 0.000 1.004 34 K CB -0.834 31.660 32.500 -0.009 0.000 1.276 34 K HN 0.532 nan 8.250 nan 0.000 0.459 35 R N 0.963 121.456 120.500 -0.011 0.000 2.816 35 R HA 0.158 4.498 4.340 0.000 0.000 0.382 35 R C -0.865 175.425 176.300 -0.016 0.000 1.140 35 R CA -0.210 55.881 56.100 -0.015 0.000 1.050 35 R CB 0.526 30.815 30.300 -0.018 0.000 1.396 35 R HN 0.163 nan 8.270 nan 0.000 0.583 36 E N 2.223 122.417 120.200 -0.010 0.000 1.852 36 E HA 0.109 4.460 4.350 0.000 0.000 0.276 36 E C 0.556 177.151 176.600 -0.007 0.000 1.163 36 E CA 0.099 56.495 56.400 -0.007 0.000 1.117 36 E CB 0.139 29.840 29.700 0.000 0.000 1.124 36 E HN 0.319 nan 8.360 nan 0.000 0.458 37 M N -0.892 118.695 119.600 -0.021 0.000 2.691 37 M HA 0.885 5.366 4.480 0.000 0.000 0.293 37 M C -1.234 175.027 176.300 -0.065 0.000 1.259 37 M CA -1.235 54.050 55.300 -0.026 0.000 0.827 37 M CB 2.082 34.667 32.600 -0.025 0.000 1.753 37 M HN 0.102 nan 8.290 nan 0.000 0.465 38 A N 1.452 124.227 122.820 -0.075 0.000 2.413 38 A HA 0.923 5.243 4.320 0.000 0.000 0.307 38 A C -1.335 176.151 177.584 -0.163 0.000 1.087 38 A CA -0.821 51.102 52.037 -0.190 0.000 0.750 38 A CB 1.513 20.412 19.000 -0.168 0.000 1.296 38 A HN 0.862 nan 8.150 nan 0.000 0.423 39 I N 2.040 122.457 120.570 -0.255 0.000 2.569 39 I HA 0.464 4.635 4.170 0.000 0.000 0.290 39 I C -0.611 175.394 176.117 -0.187 0.000 1.088 39 I CA -0.459 60.753 61.300 -0.147 0.000 1.047 39 I CB 1.984 39.907 38.000 -0.128 0.000 1.237 39 I HN 0.739 nan 8.210 nan 0.000 0.421 40 I N 2.309 122.851 120.570 -0.048 0.000 2.797 40 I HA 0.862 5.033 4.170 0.000 0.000 0.307 40 I C -0.336 175.771 176.117 -0.016 0.000 1.033 40 I CA -0.354 60.916 61.300 -0.050 0.000 1.071 40 I CB 2.379 40.386 38.000 0.011 0.000 1.255 40 I HN 0.591 nan 8.210 nan 0.000 0.445 41 T N 0.373 114.875 114.554 -0.087 0.000 2.906 41 T HA 0.696 5.046 4.350 0.000 0.000 0.295 41 T C -0.958 173.658 174.700 -0.140 0.000 1.075 41 T CA -0.539 61.552 62.100 -0.016 0.000 1.005 41 T CB 1.715 70.618 68.868 0.059 0.000 1.136 41 T HN 0.473 nan 8.240 nan 0.000 0.498 42 F N 0.711 120.733 119.950 0.120 0.000 2.556 42 F HA 0.509 5.036 4.527 0.000 0.000 0.327 42 F C 1.740 177.471 175.800 -0.114 0.000 1.059 42 F CA -1.314 56.756 58.000 0.118 0.000 0.953 42 F CB 2.236 41.313 39.000 0.127 0.000 1.227 42 F HN 0.827 nan 8.300 nan 0.000 0.478 43 K N -0.171 120.227 120.400 -0.003 0.000 2.283 43 K HA -0.164 4.157 4.320 0.000 0.000 0.202 43 K C 0.846 177.303 176.600 -0.239 0.000 1.048 43 K CA 1.730 57.742 56.287 -0.459 0.000 0.948 43 K CB -0.406 31.935 32.500 -0.264 0.000 0.742 43 K HN 0.615 nan 8.250 nan 0.000 0.458 44 N N 0.607 119.282 118.700 -0.043 0.000 2.521 44 N HA -0.014 4.726 4.740 0.000 0.000 0.188 44 N C 1.138 176.620 175.510 -0.046 0.000 1.146 44 N CA 1.041 54.075 53.050 -0.028 0.000 0.893 44 N CB 0.314 38.814 38.487 0.021 0.000 0.975 44 N HN 0.511 nan 8.380 nan 0.000 0.451 45 G N -1.601 107.154 108.800 -0.075 0.000 2.213 45 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 45 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 45 G C 0.211 175.054 174.900 -0.094 0.000 0.992 45 G CA 0.088 45.135 45.100 -0.089 0.000 0.632 45 G HN 0.799 nan 8.290 nan 0.000 0.511 46 A N 0.361 123.145 122.820 -0.061 0.000 2.477 46 A HA 0.647 4.968 4.320 0.000 0.000 0.246 46 A C 0.499 177.885 177.584 -0.330 0.000 1.078 46 A CA 1.406 53.297 52.037 -0.242 0.000 0.770 46 A CB 0.399 19.298 19.000 -0.168 0.000 1.011 46 A HN 0.802 nan 8.150 nan 0.000 0.494 47 T N 2.358 116.513 114.554 -0.664 0.000 2.824 47 T HA 0.656 5.006 4.350 0.000 0.000 0.282 47 T C -1.095 173.131 174.700 -0.790 0.000 0.993 47 T CA 0.078 61.879 62.100 -0.498 0.000 0.967 47 T CB 0.426 69.118 68.868 -0.293 0.000 0.960 47 T HN 0.380 nan 8.240 nan 0.000 0.441 48 F N 1.738 121.707 119.950 0.032 0.000 2.588 48 F HA 0.547 5.075 4.527 0.000 0.000 0.310 48 F C 0.093 175.914 175.800 0.034 0.000 1.082 48 F CA -1.113 56.918 58.000 0.052 0.000 0.929 48 F CB 2.069 41.127 39.000 0.096 0.000 1.254 48 F HN 0.486 nan 8.300 nan 0.000 0.455 49 Q N 0.198 120.145 119.800 0.245 0.000 2.351 49 Q HA 0.844 5.184 4.340 0.000 0.000 0.273 49 Q C -1.874 174.215 176.000 0.149 0.000 1.077 49 Q CA -1.153 54.731 55.803 0.134 0.000 0.843 49 Q CB 2.528 31.317 28.738 0.086 0.000 1.367 49 Q HN 0.419 nan 8.270 nan 0.000 0.449 50 V N 1.811 121.780 119.914 0.092 0.000 2.311 50 V HA 0.192 4.313 4.120 0.000 0.000 0.275 50 V C -0.039 176.096 176.094 0.068 0.000 1.022 50 V CA -0.496 61.860 62.300 0.094 0.000 0.830 50 V CB 0.816 32.686 31.823 0.078 0.000 1.012 50 V HN 0.796 nan 8.190 nan 0.000 0.452 51 E N 2.783 123.032 120.200 0.083 0.000 2.413 51 E HA 0.156 4.506 4.350 0.000 0.000 0.263 51 E C -0.357 176.255 176.600 0.020 0.000 1.015 51 E CA -0.279 56.146 56.400 0.042 0.000 0.916 51 E CB 1.251 30.967 29.700 0.025 0.000 0.947 51 E HN 0.489 nan 8.360 nan 0.000 0.440 52 V N 6.077 125.993 119.914 0.004 0.000 2.673 52 V HA 0.031 4.152 4.120 0.000 0.000 0.303 52 V C -1.793 174.295 176.094 -0.010 0.000 1.046 52 V CA -1.036 61.263 62.300 -0.002 0.000 1.126 52 V CB 0.387 32.206 31.823 -0.008 0.000 0.934 52 V HN 0.712 nan 8.190 nan 0.000 0.487 53 P HA 0.316 nan 4.420 nan 0.000 0.272 53 P C 0.125 177.414 177.300 -0.018 0.000 1.230 53 P CA -0.036 63.057 63.100 -0.013 0.000 0.788 53 P CB 0.601 32.301 31.700 -0.001 0.000 0.949 54 G N -0.419 108.366 108.800 -0.024 0.000 2.546 54 G HA2 0.340 4.300 3.960 0.000 0.000 0.308 54 G HA3 0.340 4.300 3.960 0.000 0.000 0.308 54 G C 0.833 175.725 174.900 -0.015 0.000 1.273 54 G CA -0.357 44.729 45.100 -0.023 0.000 1.015 54 G HN 0.476 nan 8.290 nan 0.000 0.498 55 S N -1.664 114.028 115.700 -0.013 0.000 2.603 55 S HA -0.051 4.419 4.470 0.000 0.000 0.229 55 S C 1.472 176.068 174.600 -0.007 0.000 0.972 55 S CA 0.863 59.058 58.200 -0.008 0.000 0.935 55 S CB 0.127 63.322 63.200 -0.008 0.000 0.769 55 S HN 0.595 nan 8.310 nan 0.000 0.536 56 Q N 0.259 120.053 119.800 -0.009 0.000 2.246 56 Q HA 0.436 4.776 4.340 0.000 0.000 0.222 56 Q C 0.392 176.390 176.000 -0.004 0.000 0.851 56 Q CA -0.120 55.679 55.803 -0.006 0.000 0.945 56 Q CB 0.611 29.344 28.738 -0.008 0.000 1.122 56 Q HN 0.661 nan 8.270 nan 0.000 0.508 57 A N 1.858 124.674 122.820 -0.006 0.000 2.566 57 A HA 0.122 4.442 4.320 0.000 0.000 0.245 57 A C 0.495 178.082 177.584 0.005 0.000 1.056 57 A CA -0.035 52.000 52.037 -0.002 0.000 0.757 57 A CB -0.488 18.509 19.000 -0.004 0.000 0.979 57 A HN 0.468 nan 8.150 nan 0.000 0.508 58 I N -0.402 120.174 120.570 0.010 0.000 3.079 58 I HA 0.298 4.469 4.170 0.000 0.000 0.295 58 I C 0.514 176.640 176.117 0.015 0.000 1.094 58 I CA -0.579 60.729 61.300 0.013 0.000 1.295 58 I CB 0.360 38.369 38.000 0.016 0.000 1.443 58 I HN 0.548 nan 8.210 nan 0.000 0.607 59 D N 1.097 121.506 120.400 0.015 0.000 2.144 59 D HA -0.175 4.465 4.640 0.000 0.000 0.199 59 D C 2.334 178.646 176.300 0.020 0.000 0.984 59 D CA 2.077 56.087 54.000 0.016 0.000 0.834 59 D CB -0.094 40.715 40.800 0.014 0.000 0.955 59 D HN 0.786 nan 8.370 nan 0.000 0.465 60 S N -0.368 115.346 115.700 0.023 0.000 2.399 60 S HA -0.179 4.291 4.470 0.000 0.000 0.231 60 S C 1.875 176.494 174.600 0.032 0.000 1.022 60 S CA 0.757 58.973 58.200 0.027 0.000 0.983 60 S CB -0.167 63.050 63.200 0.030 0.000 0.803 60 S HN 0.085 nan 8.310 nan 0.000 0.480 61 Q N 1.569 121.388 119.800 0.032 0.000 2.049 61 Q HA 0.058 4.398 4.340 0.000 0.000 0.198 61 Q C 2.121 178.141 176.000 0.033 0.000 0.971 61 Q CA 1.348 57.173 55.803 0.036 0.000 0.833 61 Q CB -0.295 28.461 28.738 0.030 0.000 0.896 61 Q HN 0.654 nan 8.270 nan 0.000 0.434 62 K N 0.725 121.140 120.400 0.025 0.000 2.044 62 K HA -0.214 4.106 4.320 0.000 0.000 0.210 62 K C 2.074 178.691 176.600 0.027 0.000 1.049 62 K CA 2.032 58.333 56.287 0.023 0.000 0.927 62 K CB -0.153 32.358 32.500 0.018 0.000 0.713 62 K HN 0.214 nan 8.250 nan 0.000 0.443 63 K N 0.441 120.857 120.400 0.026 0.000 2.097 63 K HA -0.051 4.269 4.320 0.000 0.000 0.206 63 K C 2.112 178.732 176.600 0.032 0.000 1.049 63 K CA 1.450 57.753 56.287 0.027 0.000 0.933 63 K CB -0.235 32.279 32.500 0.024 0.000 0.717 63 K HN 0.049 nan 8.250 nan 0.000 0.442 64 A N 1.486 124.327 122.820 0.036 0.000 1.930 64 A HA 0.003 4.323 4.320 0.000 0.000 0.217 64 A C 2.186 179.798 177.584 0.047 0.000 1.175 64 A CA 1.126 53.188 52.037 0.041 0.000 0.627 64 A CB -0.571 18.456 19.000 0.046 0.000 0.815 64 A HN 0.314 nan 8.150 nan 0.000 0.443 65 I N -0.231 120.368 120.570 0.048 0.000 2.226 65 I HA -0.212 3.958 4.170 0.000 0.000 0.245 65 I C 2.384 178.532 176.117 0.052 0.000 1.100 65 I CA 1.225 62.557 61.300 0.054 0.000 1.374 65 I CB -0.258 37.770 38.000 0.047 0.000 1.057 65 I HN 0.270 nan 8.210 nan 0.000 0.413 66 E N 0.492 120.719 120.200 0.044 0.000 2.106 66 E HA -0.228 4.122 4.350 0.000 0.000 0.192 66 E C 2.140 178.768 176.600 0.047 0.000 0.984 66 E CA 0.891 57.318 56.400 0.045 0.000 0.806 66 E CB -0.394 29.327 29.700 0.036 0.000 0.750 66 E HN 0.442 nan 8.360 nan 0.000 0.458 67 R N 0.395 120.920 120.500 0.041 0.000 2.073 67 R HA -0.145 4.195 4.340 0.000 0.000 0.234 67 R C 2.359 178.687 176.300 0.047 0.000 1.134 67 R CA 1.776 57.899 56.100 0.038 0.000 0.952 67 R CB -0.223 30.096 30.300 0.032 0.000 0.850 67 R HN 0.080 nan 8.270 nan 0.000 0.433 68 M N 1.230 120.863 119.600 0.054 0.000 2.117 68 M HA -0.138 4.342 4.480 0.000 0.000 0.262 68 M C 1.655 178.008 176.300 0.090 0.000 1.065 68 M CA 1.837 57.176 55.300 0.064 0.000 1.114 68 M CB 0.013 32.652 32.600 0.065 0.000 1.361 68 M HN 0.031 nan 8.290 nan 0.000 0.408 69 K N -0.110 120.351 120.400 0.101 0.000 2.057 69 K HA -0.165 4.156 4.320 0.000 0.000 0.207 69 K C 1.641 178.320 176.600 0.132 0.000 1.049 69 K CA 1.584 57.963 56.287 0.153 0.000 0.931 69 K CB -0.429 32.156 32.500 0.142 0.000 0.714 69 K HN 0.386 nan 8.250 nan 0.000 0.440 70 D N 0.255 120.699 120.400 0.074 0.000 2.104 70 D HA -0.128 4.512 4.640 0.000 0.000 0.194 70 D C 1.900 178.210 176.300 0.018 0.000 0.994 70 D CA 1.412 55.431 54.000 0.033 0.000 0.830 70 D CB -0.521 40.294 40.800 0.025 0.000 0.959 70 D HN 0.124 nan 8.370 nan 0.000 0.452 71 T N 1.081 115.657 114.554 0.038 0.000 2.746 71 T HA -0.077 4.273 4.350 0.000 0.000 0.267 71 T C 2.186 176.913 174.700 0.045 0.000 1.039 71 T CA 0.638 62.759 62.100 0.035 0.000 1.142 71 T CB -0.254 68.639 68.868 0.042 0.000 0.866 71 T HN 0.128 nan 8.240 nan 0.000 0.444 72 L N 0.385 121.660 121.223 0.087 0.000 2.056 72 L HA -0.023 4.317 4.340 0.000 0.000 0.207 72 L C 2.867 179.753 176.870 0.026 0.000 1.078 72 L CA 1.246 56.169 54.840 0.138 0.000 0.749 72 L CB -0.553 41.662 42.059 0.259 0.000 0.901 72 L HN 0.158 nan 8.230 nan 0.000 0.433 73 R N 0.547 120.945 120.500 -0.171 0.000 2.083 73 R HA -0.222 4.118 4.340 0.000 0.000 0.237 73 R C 2.335 178.503 176.300 -0.220 0.000 1.137 73 R CA 1.880 57.642 56.100 -0.563 0.000 0.951 73 R CB -0.297 29.668 30.300 -0.558 0.000 0.851 73 R HN 0.201 nan 8.270 nan 0.000 0.434 74 I N 0.959 121.464 120.570 -0.107 0.000 2.315 74 I HA -0.116 4.054 4.170 0.000 0.000 0.248 74 I C 2.103 178.195 176.117 -0.041 0.000 1.117 74 I CA 1.496 62.758 61.300 -0.064 0.000 1.404 74 I CB -0.329 37.646 38.000 -0.041 0.000 1.071 74 I HN 0.291 nan 8.210 nan 0.000 0.419 75 A N -0.252 122.564 122.820 -0.006 0.000 1.877 75 A HA -0.299 4.021 4.320 0.000 0.000 0.216 75 A C 2.399 179.986 177.584 0.004 0.000 1.186 75 A CA 2.041 54.088 52.037 0.017 0.000 0.620 75 A CB -1.450 17.587 19.000 0.062 0.000 0.822 75 A HN 0.603 nan 8.150 nan 0.000 0.443 76 Y N 0.604 120.861 120.300 -0.071 0.000 2.081 76 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 76 Y C 1.959 177.807 175.900 -0.087 0.000 1.163 76 Y CA 2.126 60.178 58.100 -0.079 0.000 1.135 76 Y CB -0.451 37.949 38.460 -0.099 0.000 0.970 76 Y HN 0.208 nan 8.280 nan 0.000 0.498 77 L N -0.413 120.683 121.223 -0.212 0.000 2.201 77 L HA -0.164 4.177 4.340 0.000 0.000 0.212 77 L C 2.170 178.898 176.870 -0.235 0.000 1.105 77 L CA 1.826 56.507 54.840 -0.265 0.000 0.775 77 L CB -0.738 41.257 42.059 -0.107 0.000 0.913 77 L HN 0.435 nan 8.230 nan 0.000 0.440 78 T N -4.809 109.647 114.554 -0.164 0.000 3.086 78 T HA 0.105 4.455 4.350 0.000 0.000 0.250 78 T C 0.599 175.232 174.700 -0.111 0.000 1.074 78 T CA -0.258 61.773 62.100 -0.115 0.000 0.988 78 T CB 0.038 68.866 68.868 -0.067 0.000 0.988 78 T HN 0.352 nan 8.240 nan 0.000 0.530 79 E N 0.391 120.497 120.200 -0.156 0.000 2.476 79 E HA -0.175 4.175 4.350 0.000 0.000 0.251 79 E C 0.211 176.791 176.600 -0.032 0.000 1.130 79 E CA 0.106 56.441 56.400 -0.108 0.000 0.736 79 E CB -2.081 27.561 29.700 -0.097 0.000 1.298 79 E HN 0.837 nan 8.360 nan 0.000 0.400 80 A N 1.249 124.060 122.820 -0.015 0.000 2.450 80 A HA 0.281 4.602 4.320 0.000 0.000 0.255 80 A C 0.286 177.905 177.584 0.057 0.000 1.096 80 A CA -0.031 52.016 52.037 0.017 0.000 0.778 80 A CB 0.467 19.477 19.000 0.017 0.000 1.031 80 A HN 0.082 nan 8.150 nan 0.000 0.494 81 K N 1.478 121.914 120.400 0.060 0.000 2.416 81 K HA 0.320 4.640 4.320 0.000 0.000 0.283 81 K C -0.450 176.209 176.600 0.098 0.000 1.037 81 K CA 0.192 56.532 56.287 0.088 0.000 0.995 81 K CB 0.642 33.179 32.500 0.062 0.000 0.938 81 K HN 0.347 nan 8.250 nan 0.000 0.475 82 V N 3.818 123.825 119.914 0.156 0.000 2.406 82 V HA 0.046 4.166 4.120 0.000 0.000 0.272 82 V C 1.479 177.603 176.094 0.050 0.000 1.043 82 V CA -0.216 62.164 62.300 0.134 0.000 0.915 82 V CB 1.120 33.099 31.823 0.260 0.000 0.988 82 V HN 0.858 nan 8.190 nan 0.000 0.466 83 E N 4.820 125.029 120.200 0.016 0.000 2.011 83 E HA 0.044 4.394 4.350 0.000 0.000 0.191 83 E C 0.321 176.891 176.600 -0.050 0.000 0.979 83 E CA 0.758 57.150 56.400 -0.014 0.000 0.822 83 E CB 0.388 30.082 29.700 -0.010 0.000 0.782 83 E HN 0.646 nan 8.360 nan 0.000 0.459 84 K N -0.028 120.338 120.400 -0.056 0.000 2.395 84 K HA 0.527 4.847 4.320 0.000 0.000 0.247 84 K C -1.056 175.474 176.600 -0.117 0.000 0.973 84 K CA -0.626 55.609 56.287 -0.087 0.000 0.828 84 K CB 2.248 34.707 32.500 -0.069 0.000 1.272 84 K HN 0.066 nan 8.250 nan 0.000 0.439 85 L N 1.058 122.179 121.223 -0.170 0.000 2.365 85 L HA 0.475 4.815 4.340 0.000 0.000 0.273 85 L C -0.858 175.896 176.870 -0.193 0.000 1.000 85 L CA -1.060 53.639 54.840 -0.234 0.000 0.819 85 L CB 1.966 43.734 42.059 -0.485 0.000 1.284 85 L HN 0.696 nan 8.230 nan 0.000 0.418 86 c N 5.073 123.547 118.600 -0.209 0.000 2.273 86 c HA 0.784 5.354 4.570 0.000 0.000 0.328 86 c C 0.036 173.937 174.090 -0.316 0.000 1.275 86 c CA -0.416 55.772 56.329 -0.235 0.000 1.704 86 c CB -0.008 42.346 42.510 -0.259 0.000 2.326 86 c HN 0.603 nan 8.230 nan 0.000 0.517 87 V N 4.203 123.964 119.914 -0.256 0.000 3.040 87 V HA 0.700 4.821 4.120 0.000 0.000 0.312 87 V C -0.834 175.113 176.094 -0.245 0.000 1.115 87 V CA -0.901 61.276 62.300 -0.206 0.000 0.998 87 V CB 1.702 33.560 31.823 0.058 0.000 1.042 87 V HN 0.917 nan 8.190 nan 0.000 0.433 88 W N 3.335 124.620 121.300 -0.023 0.000 2.322 88 W HA 0.343 5.003 4.660 0.000 0.000 0.307 88 W C 0.502 176.931 176.519 -0.150 0.000 1.220 88 W CA -0.091 57.222 57.345 -0.054 0.000 1.210 88 W CB 1.454 30.900 29.460 -0.023 0.000 1.223 88 W HN 1.021 nan 8.180 nan 0.000 0.511 89 N N 1.260 119.913 118.700 -0.079 0.000 2.268 89 N HA -0.138 4.602 4.740 0.000 0.000 0.204 89 N C 0.269 175.739 175.510 -0.066 0.000 1.124 89 N CA 0.057 52.797 53.050 -0.517 0.000 0.838 89 N CB -0.444 37.724 38.487 -0.531 0.000 0.994 89 N HN 0.248 nan 8.380 nan 0.000 0.489 90 N N -0.011 118.745 118.700 0.093 0.000 2.279 90 N HA 0.079 4.819 4.740 0.000 0.000 0.226 90 N C -0.553 175.027 175.510 0.116 0.000 1.126 90 N CA -0.055 53.059 53.050 0.106 0.000 0.846 90 N CB 0.367 38.907 38.487 0.087 0.000 1.050 90 N HN -0.022 nan 8.380 nan 0.000 0.502 91 K N -0.304 120.206 120.400 0.183 0.000 2.443 91 K HA 0.528 4.848 4.320 0.000 0.000 0.251 91 K C -0.984 175.770 176.600 0.256 0.000 0.972 91 K CA -0.386 56.004 56.287 0.172 0.000 0.833 91 K CB 1.959 34.548 32.500 0.148 0.000 1.317 91 K HN -0.052 nan 8.250 nan 0.000 0.441 92 T N 2.728 117.371 114.554 0.147 0.000 2.937 92 T HA 0.390 4.740 4.350 0.000 0.000 0.297 92 T C -2.475 172.246 174.700 0.036 0.000 0.991 92 T CA -1.201 60.950 62.100 0.085 0.000 0.990 92 T CB 1.695 70.585 68.868 0.036 0.000 0.991 92 T HN 0.297 nan 8.240 nan 0.000 0.440 93 P HA 0.255 nan 4.420 nan 0.000 0.272 93 P C -0.223 177.168 177.300 0.152 0.000 1.240 93 P CA -0.523 62.563 63.100 -0.022 0.000 0.791 93 P CB 0.338 31.997 31.700 -0.069 0.000 0.978 94 H N -0.394 118.739 119.070 0.105 0.000 3.064 94 H HA 0.219 4.775 4.556 0.000 0.000 0.329 94 H C 0.438 175.956 175.328 0.316 0.000 1.020 94 H CA -0.058 56.139 56.048 0.248 0.000 1.402 94 H CB -0.341 29.617 29.762 0.326 0.000 1.379 94 H HN 0.428 nan 8.280 nan 0.000 0.594 95 A N 5.006 128.083 122.820 0.428 0.000 2.274 95 A HA 0.376 4.697 4.320 0.000 0.000 0.309 95 A C 0.413 178.212 177.584 0.360 0.000 1.226 95 A CA -0.707 51.560 52.037 0.384 0.000 0.853 95 A CB 0.030 19.262 19.000 0.386 0.000 1.146 95 A HN 0.696 nan 8.150 nan 0.000 0.518 96 I N 2.549 123.260 120.570 0.235 0.000 2.533 96 I HA 0.140 4.311 4.170 0.000 0.000 0.284 96 I C 1.331 177.474 176.117 0.044 0.000 1.109 96 I CA 0.172 61.510 61.300 0.062 0.000 1.412 96 I CB 1.314 39.338 38.000 0.040 0.000 1.396 96 I HN 0.790 nan 8.210 nan 0.000 0.543 97 A N 5.441 128.081 122.820 -0.300 0.000 1.993 97 A HA 0.691 5.011 4.320 0.000 0.000 0.207 97 A C 0.863 178.284 177.584 -0.273 0.000 1.224 97 A CA 0.773 52.498 52.037 -0.521 0.000 0.749 97 A CB 0.257 18.440 19.000 -1.361 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.156 121.522 122.820 -0.237 0.000 2.612 98 A HA 0.707 5.027 4.320 0.000 0.000 0.293 98 A C -1.307 176.208 177.584 -0.115 0.000 1.075 98 A CA -0.273 51.678 52.037 -0.143 0.000 0.680 98 A CB 0.764 19.677 19.000 -0.144 0.000 1.279 98 A HN 0.633 nan 8.150 nan 0.000 0.411 99 I N 0.762 121.292 120.570 -0.067 0.000 2.769 99 I HA 0.686 4.856 4.170 0.000 0.000 0.298 99 I C -0.454 175.645 176.117 -0.030 0.000 1.128 99 I CA -0.324 60.947 61.300 -0.048 0.000 1.031 99 I CB 2.332 40.326 38.000 -0.011 0.000 1.235 99 I HN 0.933 nan 8.210 nan 0.000 0.423 100 S N 7.059 122.742 115.700 -0.027 0.000 2.536 100 S HA 0.762 5.232 4.470 0.000 0.000 0.287 100 S C -0.938 173.662 174.600 -0.000 0.000 1.101 100 S CA -0.867 57.324 58.200 -0.016 0.000 0.950 100 S CB 1.996 65.182 63.200 -0.024 0.000 1.056 100 S HN 0.603 nan 8.310 nan 0.000 0.481 101 M N 2.137 121.742 119.600 0.007 0.000 2.327 101 M HA 0.766 5.246 4.480 0.000 0.000 0.298 101 M C -0.785 175.522 176.300 0.011 0.000 1.065 101 M CA -0.517 54.794 55.300 0.018 0.000 0.916 101 M CB 2.349 34.965 32.600 0.026 0.000 1.630 101 M HN 1.039 nan 8.290 nan 0.000 0.442 102 A N 2.448 125.276 122.820 0.013 0.000 2.589 102 A HA 0.671 4.991 4.320 0.000 0.000 0.296 102 A C -1.148 176.444 177.584 0.013 0.000 1.062 102 A CA -1.045 50.997 52.037 0.009 0.000 0.686 102 A CB 1.227 20.229 19.000 0.003 0.000 1.282 102 A HN 0.992 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.706 118.700 0.011 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.057 53.050 0.012 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667