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 3og0_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 F N -0.152 119.719 119.950 -0.132 0.000 2.659 2 F HA -0.124 4.403 4.527 -0.000 0.000 0.368 2 F C 0.288 175.971 175.800 -0.195 0.000 1.083 2 F CA 1.281 59.157 58.000 -0.205 0.000 1.195 2 F CB -1.967 36.855 39.000 -0.296 0.000 1.616 2 F HN 0.619 nan 8.300 nan 0.000 0.801 3 T N -0.213 114.346 114.554 0.008 0.000 2.885 3 T HA 0.946 5.296 4.350 -0.000 0.000 0.285 3 T C -0.162 174.515 174.700 -0.038 0.000 1.019 3 T CA -0.851 61.225 62.100 -0.039 0.000 1.010 3 T CB 2.961 71.802 68.868 -0.045 0.000 1.022 3 T HN 0.311 nan 8.240 nan 0.000 0.466 4 I N 1.480 122.010 120.570 -0.066 0.000 2.752 4 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 4 I C -0.873 175.212 176.117 -0.053 0.000 1.219 4 I CA -1.138 60.135 61.300 -0.046 0.000 1.030 4 I CB 2.486 40.457 38.000 -0.050 0.000 1.259 4 I HN 0.638 nan 8.210 nan 0.000 0.423 5 N N 3.460 122.148 118.700 -0.020 0.000 2.472 5 N HA 0.667 5.407 4.740 -0.000 0.000 0.277 5 N C -1.028 174.474 175.510 -0.013 0.000 1.081 5 N CA -0.102 52.937 53.050 -0.018 0.000 0.973 5 N CB 1.347 39.834 38.487 -0.001 0.000 1.105 5 N HN 0.768 nan 8.380 nan 0.000 0.470 6 A N 3.049 125.850 122.820 -0.031 0.000 2.385 6 A HA 0.413 4.733 4.320 -0.000 0.000 0.290 6 A C -0.541 177.031 177.584 -0.021 0.000 1.094 6 A CA -0.832 51.189 52.037 -0.027 0.000 0.729 6 A CB 0.735 19.696 19.000 -0.065 0.000 1.194 6 A HN 0.675 nan 8.150 nan 0.000 0.442 7 E N 0.831 121.028 120.200 -0.006 0.000 2.359 7 E HA 0.443 4.793 4.350 -0.000 0.000 0.255 7 E C 0.405 177.003 176.600 -0.004 0.000 1.191 7 E CA -0.565 55.833 56.400 -0.003 0.000 0.952 7 E CB 1.123 30.826 29.700 0.006 0.000 1.152 7 E HN 0.684 nan 8.360 nan 0.000 0.496 8 V N -0.970 118.943 119.914 -0.001 0.000 2.732 8 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 8 V C 0.196 176.294 176.094 0.005 0.000 1.060 8 V CA -0.772 61.529 62.300 0.002 0.000 1.038 8 V CB 0.437 32.261 31.823 0.003 0.000 1.003 8 V HN 0.671 nan 8.190 nan 0.000 0.481 9 R N 3.070 123.574 120.500 0.007 0.000 2.360 9 R HA 0.504 4.844 4.340 -0.000 0.000 0.318 9 R C 0.169 176.476 176.300 0.011 0.000 0.950 9 R CA -0.745 55.360 56.100 0.009 0.000 0.837 9 R CB 1.310 31.615 30.300 0.009 0.000 1.165 9 R HN 0.893 nan 8.270 nan 0.000 0.458 10 K N 2.475 122.881 120.400 0.011 0.000 2.504 10 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 10 K C -0.700 175.907 176.600 0.010 0.000 1.028 10 K CA 0.093 56.386 56.287 0.010 0.000 1.164 10 K CB 0.344 32.850 32.500 0.009 0.000 0.877 10 K HN 0.717 nan 8.250 nan 0.000 0.508 11 E N 0.231 120.437 120.200 0.011 0.000 2.421 11 E HA 0.213 4.563 4.350 -0.000 0.000 0.265 11 E C -1.225 175.381 176.600 0.010 0.000 0.990 11 E CA -1.075 55.331 56.400 0.010 0.000 0.874 11 E CB 1.506 31.212 29.700 0.011 0.000 1.646 11 E HN 0.255 nan 8.360 nan 0.000 0.451 12 Q N -1.082 118.722 119.800 0.007 0.000 2.869 12 Q HA 0.570 4.910 4.340 -0.000 0.000 0.322 12 Q C -0.266 175.732 176.000 -0.003 0.000 0.832 12 Q CA -0.381 55.423 55.803 0.002 0.000 0.791 12 Q CB 0.500 29.239 28.738 0.003 0.000 1.412 12 Q HN 0.853 nan 8.270 nan 0.000 0.483 13 G N 0.257 109.049 108.800 -0.012 0.000 2.829 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.628 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.628 13 G C 0.185 175.077 174.900 -0.014 0.000 1.412 13 G CA 0.165 45.255 45.100 -0.016 0.000 0.864 13 G HN 0.943 nan 8.290 nan 0.000 0.544 14 K N 0.114 120.506 120.400 -0.013 0.000 1.977 14 K HA -0.131 4.189 4.320 -0.000 0.000 0.218 14 K C 2.824 179.427 176.600 0.005 0.000 1.051 14 K CA 2.811 59.094 56.287 -0.006 0.000 0.953 14 K CB -1.112 31.385 32.500 -0.004 0.000 0.727 14 K HN 1.264 nan 8.250 nan 0.000 0.445 15 G N 0.352 109.156 108.800 0.006 0.000 2.802 15 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.222 15 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.222 15 G C 1.607 176.517 174.900 0.017 0.000 1.248 15 G CA 2.099 47.206 45.100 0.011 0.000 0.787 15 G HN 0.590 nan 8.290 nan 0.000 0.643 16 A N -0.512 122.317 122.820 0.014 0.000 1.898 16 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 16 A C 2.650 180.249 177.584 0.024 0.000 1.181 16 A CA 2.244 54.292 52.037 0.019 0.000 0.620 16 A CB -0.842 18.167 19.000 0.015 0.000 0.819 16 A HN 0.483 nan 8.150 nan 0.000 0.442 17 S N -0.714 114.997 115.700 0.019 0.000 2.440 17 S HA -0.142 4.329 4.470 -0.000 0.000 0.238 17 S C 1.912 176.538 174.600 0.042 0.000 1.010 17 S CA 1.373 59.587 58.200 0.023 0.000 0.972 17 S CB -0.308 62.895 63.200 0.006 0.000 0.774 17 S HN 0.615 nan 8.310 nan 0.000 0.501 18 R N -0.098 120.427 120.500 0.042 0.000 2.300 18 R HA 0.240 4.580 4.340 -0.000 0.000 0.199 18 R C 1.844 178.182 176.300 0.064 0.000 0.920 18 R CA 0.202 56.338 56.100 0.059 0.000 1.046 18 R CB 0.088 30.417 30.300 0.049 0.000 0.984 18 R HN 0.289 nan 8.270 nan 0.000 0.493 19 R N 0.201 120.733 120.500 0.053 0.000 2.317 19 R HA 0.146 4.486 4.340 -0.000 0.000 0.208 19 R C 1.398 177.736 176.300 0.063 0.000 0.914 19 R CA 0.258 56.389 56.100 0.052 0.000 1.060 19 R CB 0.210 30.533 30.300 0.038 0.000 1.015 19 R HN 0.181 nan 8.270 nan 0.000 0.498 20 L N -0.018 121.250 121.223 0.076 0.000 2.116 20 L HA 0.040 4.380 4.340 -0.000 0.000 0.200 20 L C 2.314 179.272 176.870 0.147 0.000 1.084 20 L CA 0.837 55.735 54.840 0.095 0.000 0.766 20 L CB -0.477 41.630 42.059 0.080 0.000 0.930 20 L HN 0.038 nan 8.230 nan 0.000 0.453 21 R N 0.854 121.464 120.500 0.184 0.000 2.115 21 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 21 R C 2.154 178.564 176.300 0.184 0.000 1.133 21 R CA 1.684 57.951 56.100 0.278 0.000 0.935 21 R CB -0.767 29.705 30.300 0.286 0.000 0.853 21 R HN 0.362 nan 8.270 nan 0.000 0.433 22 A N 0.379 123.272 122.820 0.122 0.000 2.259 22 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 22 A C 1.449 179.069 177.584 0.060 0.000 1.178 22 A CA 1.337 53.419 52.037 0.075 0.000 0.734 22 A CB -0.131 18.908 19.000 0.064 0.000 0.774 22 A HN 0.416 nan 8.150 nan 0.000 0.481 23 A N -1.176 121.692 122.820 0.079 0.000 2.594 23 A HA 0.478 4.798 4.320 -0.000 0.000 0.292 23 A C 0.490 178.122 177.584 0.079 0.000 1.026 23 A CA 0.262 52.338 52.037 0.064 0.000 0.983 23 A CB -0.506 18.529 19.000 0.058 0.000 1.233 23 A HN 0.535 nan 8.150 nan 0.000 0.519 24 N N -1.031 117.728 118.700 0.099 0.000 2.965 24 N HA -0.200 4.540 4.740 -0.000 0.000 0.232 24 N C 0.512 176.129 175.510 0.179 0.000 0.913 24 N CA 1.628 54.745 53.050 0.111 0.000 0.981 24 N CB -0.947 37.576 38.487 0.059 0.000 1.077 24 N HN 0.634 nan 8.380 nan 0.000 0.589 25 K N 0.165 120.678 120.400 0.190 0.000 2.836 25 K HA 0.679 4.999 4.320 -0.000 0.000 0.300 25 K C -0.323 176.470 176.600 0.321 0.000 1.004 25 K CA -0.178 56.235 56.287 0.210 0.000 1.140 25 K CB 0.645 33.226 32.500 0.136 0.000 1.458 25 K HN 0.145 nan 8.250 nan 0.000 0.550 26 F N 0.910 120.878 119.950 0.030 0.000 2.831 26 F HA 0.175 4.702 4.527 0.000 0.000 0.310 26 F C -3.100 172.695 175.800 -0.008 0.000 0.977 26 F CA -1.387 56.586 58.000 -0.045 0.000 1.181 26 F CB 1.063 39.914 39.000 -0.249 0.000 1.460 26 F HN 0.228 nan 8.300 nan 0.000 0.723 27 P HA 0.661 nan 4.420 nan 0.000 0.274 27 P C -1.111 175.806 177.300 -0.638 0.000 1.237 27 P CA -0.073 62.798 63.100 -0.381 0.000 0.793 27 P CB 2.006 33.659 31.700 -0.078 0.000 0.977 28 A N 1.277 123.860 122.820 -0.396 0.000 2.581 28 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 28 A C -1.132 176.327 177.584 -0.210 0.000 1.035 28 A CA -0.536 51.149 52.037 -0.586 0.000 0.684 28 A CB 0.254 18.912 19.000 -0.570 0.000 1.282 28 A HN 0.441 nan 8.150 nan 0.000 0.417 29 I N -1.150 119.304 120.570 -0.194 0.000 3.023 29 I HA 0.899 5.069 4.170 -0.000 0.000 0.312 29 I C -0.486 175.658 176.117 0.045 0.000 1.056 29 I CA -1.556 59.767 61.300 0.039 0.000 1.033 29 I CB 1.343 39.454 38.000 0.185 0.000 1.233 29 I HN 0.530 nan 8.210 nan 0.000 0.462 30 I N 2.964 123.570 120.570 0.060 0.000 2.534 30 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 30 I C -1.535 174.606 176.117 0.039 0.000 1.077 30 I CA -0.608 60.683 61.300 -0.015 0.000 1.051 30 I CB 1.936 39.943 38.000 0.011 0.000 1.234 30 I HN 0.760 nan 8.210 nan 0.000 0.425 31 Y N 3.836 124.178 120.300 0.070 0.000 2.581 31 Y HA 0.958 5.508 4.550 -0.000 0.000 0.337 31 Y C -0.204 175.723 175.900 0.045 0.000 1.108 31 Y CA -0.986 57.142 58.100 0.048 0.000 1.033 31 Y CB 1.438 39.923 38.460 0.042 0.000 1.318 31 Y HN 0.757 nan 8.280 nan 0.000 0.459 32 G N 0.199 109.165 108.800 0.277 0.000 2.491 32 G HA2 0.476 4.436 3.960 -0.000 0.000 0.183 32 G HA3 0.476 4.436 3.960 -0.000 0.000 0.183 32 G C 0.390 175.356 174.900 0.111 0.000 1.221 32 G CA 0.093 45.306 45.100 0.189 0.000 0.996 32 G HN 1.789 nan 8.290 nan 0.000 0.474 33 G N 0.768 109.613 108.800 0.075 0.000 2.668 33 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.429 33 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.429 33 G C 1.316 176.245 174.900 0.047 0.000 1.182 33 G CA 3.361 48.492 45.100 0.051 0.000 0.911 33 G HN 1.809 nan 8.290 nan 0.000 0.631 34 K N -0.282 120.141 120.400 0.038 0.000 2.424 34 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 34 K C 0.896 177.516 176.600 0.033 0.000 1.190 34 K CA 0.373 56.679 56.287 0.032 0.000 0.935 34 K CB 0.278 32.791 32.500 0.022 0.000 1.087 34 K HN 0.578 nan 8.250 nan 0.000 0.524 35 E N 1.917 122.137 120.200 0.034 0.000 2.459 35 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 35 E C -0.147 176.479 176.600 0.044 0.000 1.055 35 E CA -0.089 56.331 56.400 0.033 0.000 0.957 35 E CB 0.427 30.144 29.700 0.030 0.000 0.952 35 E HN 0.410 nan 8.360 nan 0.000 0.448 36 A N 3.531 126.373 122.820 0.037 0.000 2.406 36 A HA 0.205 4.525 4.320 -0.000 0.000 0.243 36 A C -1.950 175.673 177.584 0.064 0.000 1.082 36 A CA -1.159 50.904 52.037 0.042 0.000 0.786 36 A CB -0.340 18.678 19.000 0.030 0.000 1.029 36 A HN 0.415 nan 8.150 nan 0.000 0.495 37 P HA 0.174 nan 4.420 nan 0.000 0.263 37 P C -0.813 176.545 177.300 0.095 0.000 1.195 37 P CA 0.077 63.249 63.100 0.121 0.000 0.762 37 P CB 0.452 32.212 31.700 0.100 0.000 0.799 38 L N 3.364 124.648 121.223 0.103 0.000 2.360 38 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 38 L C -0.339 176.574 176.870 0.072 0.000 1.057 38 L CA -0.562 54.317 54.840 0.065 0.000 0.803 38 L CB 1.466 43.548 42.059 0.038 0.000 1.207 38 L HN 0.504 nan 8.230 nan 0.000 0.445 39 A N 6.251 129.100 122.820 0.048 0.000 2.522 39 A HA 0.622 4.942 4.320 -0.000 0.000 0.285 39 A C -0.514 177.082 177.584 0.020 0.000 1.198 39 A CA -0.576 51.489 52.037 0.047 0.000 0.742 39 A CB 0.049 19.078 19.000 0.049 0.000 1.176 39 A HN 0.646 nan 8.150 nan 0.000 0.444 40 I N -0.886 119.688 120.570 0.007 0.000 3.941 40 I HA 0.849 5.019 4.170 -0.000 0.000 0.253 40 I C -0.154 175.940 176.117 -0.039 0.000 1.212 40 I CA -0.713 60.579 61.300 -0.013 0.000 1.245 40 I CB 1.112 39.098 38.000 -0.022 0.000 1.413 40 I HN 0.668 nan 8.210 nan 0.000 0.491 41 E N 0.221 120.396 120.200 -0.041 0.000 2.394 41 E HA 0.614 4.964 4.350 -0.000 0.000 0.266 41 E C -1.694 174.910 176.600 0.006 0.000 1.065 41 E CA -0.592 55.762 56.400 -0.077 0.000 0.885 41 E CB 2.309 31.985 29.700 -0.041 0.000 1.659 41 E HN 0.747 nan 8.360 nan 0.000 0.462 42 L N -1.079 120.203 121.223 0.098 0.000 2.671 42 L HA 0.479 4.819 4.340 -0.000 0.000 0.247 42 L C -1.097 175.953 176.870 0.299 0.000 1.042 42 L CA -0.966 54.026 54.840 0.254 0.000 1.109 42 L CB 1.092 43.425 42.059 0.456 0.000 1.594 42 L HN 0.508 nan 8.230 nan 0.000 0.377 43 D N -1.148 119.418 120.400 0.277 0.000 2.391 43 D HA 0.230 4.870 4.640 -0.000 0.000 0.245 43 D C 0.021 176.371 176.300 0.083 0.000 1.069 43 D CA -0.183 53.922 54.000 0.176 0.000 0.831 43 D CB 1.618 42.483 40.800 0.108 0.000 1.204 43 D HN 0.509 nan 8.370 nan 0.000 0.503 44 H N 2.249 121.319 119.070 -0.001 0.000 2.567 44 H HA -0.063 4.493 4.556 -0.000 0.000 0.276 44 H C 0.726 175.955 175.328 -0.165 0.000 1.016 44 H CA 0.910 56.857 56.048 -0.168 0.000 1.186 44 H CB 0.751 30.478 29.762 -0.058 0.000 1.351 44 H HN 0.321 nan 8.280 nan 0.000 0.605 45 D N -0.760 119.669 120.400 0.049 0.000 3.194 45 D HA -0.037 4.603 4.640 -0.000 0.000 0.290 45 D C 1.821 178.130 176.300 0.014 0.000 1.280 45 D CA 0.237 54.249 54.000 0.020 0.000 1.058 45 D CB 0.326 41.138 40.800 0.021 0.000 1.241 45 D HN -0.017 nan 8.370 nan 0.000 0.421 46 K N 0.762 121.182 120.400 0.032 0.000 2.015 46 K HA -0.118 4.202 4.320 -0.000 0.000 0.220 46 K C 2.025 178.664 176.600 0.065 0.000 1.055 46 K CA 1.490 57.807 56.287 0.050 0.000 0.951 46 K CB -0.818 31.719 32.500 0.061 0.000 0.725 46 K HN 0.039 nan 8.250 nan 0.000 0.449 47 V N 0.786 120.732 119.914 0.053 0.000 3.186 47 V HA -0.208 3.912 4.120 -0.000 0.000 0.270 47 V C 2.020 178.120 176.094 0.011 0.000 1.149 47 V CA 1.484 63.837 62.300 0.087 0.000 1.160 47 V CB -0.565 31.296 31.823 0.063 0.000 0.758 47 V HN 0.314 nan 8.190 nan 0.000 0.516 48 M N 0.742 120.321 119.600 -0.035 0.000 2.216 48 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 48 M C 1.914 178.226 176.300 0.020 0.000 1.080 48 M CA 1.577 56.851 55.300 -0.044 0.000 1.153 48 M CB -0.546 32.029 32.600 -0.041 0.000 1.356 48 M HN 0.228 nan 8.290 nan 0.000 0.432 49 N N -0.322 118.409 118.700 0.051 0.000 2.244 49 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 49 N C 1.697 177.297 175.510 0.150 0.000 1.016 49 N CA 1.432 54.530 53.050 0.079 0.000 0.866 49 N CB -0.274 38.253 38.487 0.067 0.000 0.980 49 N HN 0.449 nan 8.380 nan 0.000 0.430 50 M N 0.690 120.415 119.600 0.209 0.000 2.064 50 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 50 M C 2.301 178.889 176.300 0.481 0.000 1.073 50 M CA 1.585 57.108 55.300 0.372 0.000 1.124 50 M CB -0.385 32.436 32.600 0.368 0.000 1.326 50 M HN 0.068 nan 8.290 nan 0.000 0.410 51 Q N 0.894 120.871 119.800 0.296 0.000 2.234 51 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 51 Q C 1.681 177.705 176.000 0.040 0.000 0.980 51 Q CA 2.099 57.792 55.803 -0.182 0.000 0.869 51 Q CB -0.664 27.811 28.738 -0.437 0.000 0.912 51 Q HN 0.441 nan 8.270 nan 0.000 0.436 52 A N 0.966 123.841 122.820 0.092 0.000 1.972 52 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 52 A C 0.739 178.409 177.584 0.142 0.000 1.169 52 A CA 0.787 52.880 52.037 0.093 0.000 0.635 52 A CB -0.321 18.723 19.000 0.073 0.000 0.810 52 A HN 0.181 nan 8.150 nan 0.000 0.446 53 K N 0.681 121.211 120.400 0.217 0.000 2.419 53 K HA 0.236 4.556 4.320 -0.000 0.000 0.282 53 K C 1.179 177.937 176.600 0.263 0.000 1.056 53 K CA 0.564 57.007 56.287 0.260 0.000 1.035 53 K CB 0.562 33.309 32.500 0.412 0.000 0.921 53 K HN 0.279 nan 8.250 nan 0.000 0.472 54 A N 4.493 127.432 122.820 0.199 0.000 2.076 54 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 54 A C 1.712 179.434 177.584 0.230 0.000 1.160 54 A CA 1.454 53.597 52.037 0.177 0.000 0.653 54 A CB -0.183 18.884 19.000 0.112 0.000 0.801 54 A HN 0.829 nan 8.150 nan 0.000 0.455 55 E N -1.604 118.758 120.200 0.270 0.000 1.997 55 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 55 E C 1.351 178.111 176.600 0.268 0.000 0.990 55 E CA 0.792 57.364 56.400 0.286 0.000 0.845 55 E CB -0.385 29.551 29.700 0.394 0.000 0.795 55 E HN 0.374 nan 8.360 nan 0.000 0.479 56 F N 0.834 120.673 119.950 -0.185 0.000 2.043 56 F HA -0.407 4.120 4.527 0.000 0.000 0.207 56 F C 1.695 177.198 175.800 -0.494 0.000 1.217 56 F CA 2.245 59.787 58.000 -0.764 0.000 1.938 56 F CB -1.365 37.260 39.000 -0.626 0.000 0.577 56 F HN 0.180 nan 8.300 nan 0.000 0.319 57 Y N 0.688 121.163 120.300 0.290 0.000 2.665 57 Y HA 0.115 4.665 4.550 0.000 0.000 0.320 57 Y C 2.135 178.085 175.900 0.083 0.000 1.204 57 Y CA 0.658 58.861 58.100 0.172 0.000 1.315 57 Y CB -1.216 37.286 38.460 0.070 0.000 1.033 57 Y HN 0.264 nan 8.280 nan 0.000 0.509 58 S N -0.244 115.564 115.700 0.180 0.000 2.269 58 S HA -0.078 4.392 4.470 -0.000 0.000 0.167 58 S C 1.129 175.791 174.600 0.103 0.000 1.319 58 S CA 0.055 58.342 58.200 0.146 0.000 2.086 58 S CB -0.198 63.108 63.200 0.177 0.000 0.582 58 S HN 0.526 nan 8.310 nan 0.000 0.360 59 E N -0.214 120.047 120.200 0.101 0.000 3.056 59 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 59 E C -0.835 175.789 176.600 0.039 0.000 1.468 59 E CA -0.196 56.249 56.400 0.075 0.000 1.219 59 E CB 0.329 30.083 29.700 0.089 0.000 1.119 59 E HN 0.313 nan 8.360 nan 0.000 0.710 60 V N 3.179 123.109 119.914 0.028 0.000 2.372 60 V HA 0.098 4.218 4.120 -0.000 0.000 0.261 60 V C -0.071 176.006 176.094 -0.029 0.000 1.055 60 V CA -0.167 62.135 62.300 0.003 0.000 0.930 60 V CB -0.534 31.291 31.823 0.004 0.000 1.031 60 V HN 0.342 nan 8.190 nan 0.000 0.479 61 L N 3.587 124.759 121.223 -0.085 0.000 2.500 61 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 61 L C 0.802 177.581 176.870 -0.151 0.000 1.149 61 L CA -0.157 54.585 54.840 -0.162 0.000 0.897 61 L CB -0.427 41.422 42.059 -0.351 0.000 1.178 61 L HN 0.668 nan 8.230 nan 0.000 0.473 62 T N 0.993 115.479 114.554 -0.113 0.000 2.875 62 T HA 0.499 4.849 4.350 -0.000 0.000 0.307 62 T C -0.058 174.547 174.700 -0.158 0.000 1.013 62 T CA -0.480 61.548 62.100 -0.120 0.000 0.970 62 T CB 0.069 68.893 68.868 -0.073 0.000 0.986 62 T HN 0.375 nan 8.240 nan 0.000 0.536 63 I N 4.779 125.202 120.570 -0.244 0.000 2.269 63 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 63 I C 0.338 176.341 176.117 -0.190 0.000 1.106 63 I CA -0.467 60.673 61.300 -0.266 0.000 1.248 63 I CB 0.579 38.285 38.000 -0.491 0.000 1.444 63 I HN 0.465 nan 8.210 nan 0.000 0.497 64 V N 6.762 126.602 119.914 -0.123 0.000 2.763 64 V HA 0.172 4.292 4.120 -0.000 0.000 0.306 64 V C 0.198 176.243 176.094 -0.081 0.000 1.059 64 V CA -0.104 62.143 62.300 -0.088 0.000 1.138 64 V CB 1.270 33.056 31.823 -0.061 0.000 0.940 64 V HN 0.489 nan 8.190 nan 0.000 0.489 65 V N 3.833 123.707 119.914 -0.066 0.000 2.624 65 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 65 V C -0.612 175.461 176.094 -0.035 0.000 1.077 65 V CA -0.506 61.763 62.300 -0.052 0.000 0.905 65 V CB 1.328 33.114 31.823 -0.062 0.000 1.025 65 V HN 0.973 nan 8.190 nan 0.000 0.440 66 D N 4.767 125.151 120.400 -0.026 0.000 2.739 66 D HA -0.122 4.518 4.640 -0.000 0.000 0.240 66 D C 1.000 177.289 176.300 -0.019 0.000 1.114 66 D CA 2.098 56.088 54.000 -0.018 0.000 0.695 66 D CB -1.299 39.492 40.800 -0.015 0.000 1.078 66 D HN 2.120 nan 8.370 nan 0.000 0.434 67 G N 0.202 108.990 108.800 -0.021 0.000 2.225 67 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 67 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 67 G C 0.202 175.089 174.900 -0.022 0.000 1.060 67 G CA 1.303 46.391 45.100 -0.019 0.000 0.833 67 G HN 0.905 nan 8.290 nan 0.000 0.498 68 K N -1.709 118.674 120.400 -0.028 0.000 2.617 68 K HA 0.713 5.033 4.320 -0.000 0.000 0.293 68 K C -0.978 175.598 176.600 -0.040 0.000 1.034 68 K CA -1.110 55.159 56.287 -0.030 0.000 0.884 68 K CB 1.299 33.784 32.500 -0.024 0.000 1.541 68 K HN 0.134 nan 8.250 nan 0.000 0.409 69 E N 1.612 121.788 120.200 -0.040 0.000 2.222 69 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 69 E C -0.084 176.486 176.600 -0.051 0.000 0.963 69 E CA -0.721 55.649 56.400 -0.051 0.000 0.837 69 E CB 1.274 30.947 29.700 -0.045 0.000 1.183 69 E HN 0.722 nan 8.360 nan 0.000 0.403 70 I N -0.859 119.671 120.570 -0.067 0.000 4.916 70 I HA 0.248 4.418 4.170 -0.000 0.000 0.335 70 I C -0.035 176.046 176.117 -0.060 0.000 1.274 70 I CA -0.210 61.053 61.300 -0.062 0.000 1.365 70 I CB -0.654 37.299 38.000 -0.077 0.000 1.395 70 I HN 0.602 nan 8.210 nan 0.000 0.485 71 K N 2.967 123.322 120.400 -0.075 0.000 3.898 71 K HA -0.093 4.227 4.320 -0.000 0.000 0.282 71 K C 0.187 176.753 176.600 -0.056 0.000 1.014 71 K CA 0.638 56.889 56.287 -0.060 0.000 0.848 71 K CB -1.390 31.090 32.500 -0.032 0.000 1.469 71 K HN 0.527 nan 8.250 nan 0.000 0.446 72 V N -1.755 118.101 119.914 -0.096 0.000 3.385 72 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 72 V C 0.431 176.542 176.094 0.028 0.000 1.082 72 V CA -0.347 61.924 62.300 -0.047 0.000 1.085 72 V CB 1.717 33.454 31.823 -0.143 0.000 1.152 72 V HN 0.292 nan 8.190 nan 0.000 0.465 73 K N 1.189 121.655 120.400 0.110 0.000 2.482 73 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 73 K C -0.531 176.163 176.600 0.157 0.000 0.936 73 K CA -0.251 56.104 56.287 0.112 0.000 0.791 73 K CB 1.899 34.440 32.500 0.068 0.000 1.213 73 K HN 1.225 nan 8.250 nan 0.000 0.428 74 A N 4.165 127.087 122.820 0.171 0.000 2.526 74 A HA 0.018 4.338 4.320 -0.000 0.000 0.267 74 A C 0.823 178.466 177.584 0.099 0.000 1.095 74 A CA 0.550 52.661 52.037 0.124 0.000 0.775 74 A CB 0.164 19.244 19.000 0.133 0.000 1.036 74 A HN 0.722 nan 8.150 nan 0.000 0.510 75 Q N 1.513 121.305 119.800 -0.013 0.000 2.141 75 Q HA 0.106 4.446 4.340 -0.000 0.000 0.207 75 Q C -0.551 175.452 176.000 0.005 0.000 0.996 75 Q CA 0.885 56.689 55.803 0.001 0.000 0.850 75 Q CB 0.128 28.844 28.738 -0.037 0.000 0.952 75 Q HN 0.858 nan 8.270 nan 0.000 0.512 76 D N -0.186 120.190 120.400 -0.040 0.000 2.502 76 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 76 D C -1.496 174.769 176.300 -0.058 0.000 1.092 76 D CA -0.174 53.816 54.000 -0.016 0.000 0.839 76 D CB 2.611 43.427 40.800 0.027 0.000 1.264 76 D HN -0.121 nan 8.370 nan 0.000 0.511 77 V N 3.549 123.448 119.914 -0.025 0.000 2.347 77 V HA 0.258 4.378 4.120 -0.000 0.000 0.280 77 V C -0.695 175.408 176.094 0.014 0.000 1.021 77 V CA -0.420 61.861 62.300 -0.032 0.000 0.847 77 V CB 1.318 33.129 31.823 -0.020 0.000 0.990 77 V HN 0.517 nan 8.190 nan 0.000 0.444 78 Q N 7.362 127.193 119.800 0.053 0.000 2.503 78 Q HA 0.346 4.686 4.340 -0.000 0.000 0.227 78 Q C 0.727 176.785 176.000 0.097 0.000 1.109 78 Q CA -0.525 55.327 55.803 0.082 0.000 0.922 78 Q CB 0.430 29.244 28.738 0.127 0.000 1.249 78 Q HN 0.917 nan 8.270 nan 0.000 0.530 79 R N 1.573 122.116 120.500 0.072 0.000 2.716 79 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 79 R C -0.388 175.992 176.300 0.133 0.000 1.114 79 R CA -0.467 55.688 56.100 0.092 0.000 1.084 79 R CB 0.065 30.403 30.300 0.063 0.000 1.282 79 R HN 0.494 nan 8.270 nan 0.000 0.506 80 H N -0.436 118.661 119.070 0.045 0.000 2.472 80 H HA 0.282 4.838 4.556 -0.000 0.000 0.338 80 H C -1.913 173.450 175.328 0.057 0.000 1.133 80 H CA -2.038 54.038 56.048 0.046 0.000 1.216 80 H CB 1.961 31.730 29.762 0.010 0.000 1.497 80 H HN 0.376 nan 8.280 nan 0.000 0.500 81 P HA -0.166 nan 4.420 nan 0.000 0.216 81 P C -0.244 177.223 177.300 0.280 0.000 1.150 81 P CA 2.002 65.107 63.100 0.009 0.000 0.843 81 P CB 0.113 31.800 31.700 -0.023 0.000 0.787 82 Y N -5.816 114.635 120.300 0.252 0.000 2.623 82 Y HA 0.354 4.904 4.550 0.000 0.000 0.274 82 Y C 0.040 176.081 175.900 0.235 0.000 1.126 82 Y CA -0.771 57.460 58.100 0.218 0.000 1.061 82 Y CB -0.132 38.401 38.460 0.122 0.000 1.370 82 Y HN -0.464 nan 8.280 nan 0.000 0.537 83 K N 4.365 124.495 120.400 -0.450 0.000 2.349 83 K HA 0.246 4.566 4.320 -0.000 0.000 0.289 83 K C -2.711 173.597 176.600 -0.486 0.000 1.064 83 K CA -1.876 54.006 56.287 -0.675 0.000 0.947 83 K CB 0.599 32.452 32.500 -1.078 0.000 1.007 83 K HN 0.143 nan 8.250 nan 0.000 0.478 84 P HA -0.077 nan 4.420 nan 0.000 0.257 84 P C -0.476 176.738 177.300 -0.143 0.000 1.359 84 P CA 0.605 63.632 63.100 -0.121 0.000 1.239 84 P CB -0.131 31.519 31.700 -0.083 0.000 1.549 85 K N 1.166 121.515 120.400 -0.084 0.000 2.680 85 K HA 0.504 4.824 4.320 -0.000 0.000 0.295 85 K C -1.362 175.333 176.600 0.157 0.000 1.052 85 K CA -1.071 55.245 56.287 0.048 0.000 0.863 85 K CB 0.652 33.147 32.500 -0.008 0.000 1.549 85 K HN -0.028 nan 8.250 nan 0.000 0.391 86 L N 0.013 121.285 121.223 0.081 0.000 2.397 86 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 86 L C 0.626 177.547 176.870 0.085 0.000 1.040 86 L CA -0.636 54.156 54.840 -0.080 0.000 0.800 86 L CB 1.337 43.106 42.059 -0.483 0.000 1.324 86 L HN 0.825 nan 8.230 nan 0.000 0.469 87 Q N -1.419 118.576 119.800 0.325 0.000 1.985 87 Q HA 0.170 4.510 4.340 -0.000 0.000 0.221 87 Q C -1.020 175.158 176.000 0.298 0.000 0.728 87 Q CA -0.186 55.820 55.803 0.337 0.000 0.882 87 Q CB 1.679 30.554 28.738 0.228 0.000 1.203 87 Q HN 0.672 nan 8.270 nan 0.000 0.441 88 H N -0.325 118.844 119.070 0.164 0.000 2.917 88 H HA 0.349 4.905 4.556 -0.000 0.000 0.272 88 H C -1.961 173.336 175.328 -0.052 0.000 1.228 88 H CA -0.671 55.312 56.048 -0.108 0.000 1.614 88 H CB 0.577 30.285 29.762 -0.090 0.000 1.959 88 H HN 0.145 nan 8.280 nan 0.000 0.500 89 I N 0.363 120.500 120.570 -0.722 0.000 2.827 89 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 89 I C -1.335 174.352 176.117 -0.717 0.000 1.235 89 I CA -1.033 59.939 61.300 -0.547 0.000 1.021 89 I CB 2.558 40.248 38.000 -0.516 0.000 1.259 89 I HN 0.430 nan 8.210 nan 0.000 0.427 90 D N 5.103 125.244 120.400 -0.431 0.000 2.380 90 D HA 0.440 5.080 4.640 -0.000 0.000 0.230 90 D C -0.979 175.030 176.300 -0.486 0.000 1.154 90 D CA 0.381 54.180 54.000 -0.335 0.000 0.859 90 D CB 0.638 41.414 40.800 -0.039 0.000 1.045 90 D HN 0.289 nan 8.370 nan 0.000 0.495 91 F N 1.661 121.414 119.950 -0.328 0.000 2.384 91 F HA 0.324 4.851 4.527 0.000 0.000 0.338 91 F C 0.979 176.527 175.800 -0.420 0.000 1.103 91 F CA -0.776 57.057 58.000 -0.277 0.000 1.157 91 F CB 0.907 39.794 39.000 -0.188 0.000 1.167 91 F HN 0.078 nan 8.300 nan 0.000 0.529 92 V N 1.554 121.429 119.914 -0.064 0.000 3.234 92 V HA 0.617 4.737 4.120 -0.000 0.000 0.317 92 V C 0.133 176.213 176.094 -0.024 0.000 1.147 92 V CA -0.814 61.411 62.300 -0.126 0.000 1.037 92 V CB 2.108 33.892 31.823 -0.065 0.000 1.148 92 V HN 0.835 nan 8.190 nan 0.000 0.455 93 R N 0.083 120.582 120.500 -0.001 0.000 2.350 93 R HA 0.701 5.041 4.340 -0.000 0.000 0.199 93 R C 0.560 176.872 176.300 0.020 0.000 0.876 93 R CA 0.692 56.798 56.100 0.009 0.000 1.062 93 R CB 0.909 31.220 30.300 0.018 0.000 1.263 93 R HN 0.939 nan 8.270 nan 0.000 0.641 94 A N 0.000 122.840 122.820 0.034 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.058 52.037 0.035 0.000 0.836 94 A CB 0.000 19.022 19.000 0.037 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486