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 1smt_1_A DATA FIRST_RESID 24 DATA SEQUENCE ELQAIAPEVA QSLAEFFAVL ADPNRLRLLS LLARSELCVG DLAQAIGVSE DATA SEQUENCE SAVSHQLRSL RNLRLVSYRK QGRHVYYQLQ DHHIVALYQN ALDHLQEC 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.600 176.600 0.000 0.000 1.382 24 E CA 0.000 56.400 56.400 0.000 0.000 0.976 24 E CB 0.000 29.700 29.700 0.000 0.000 0.812 25 L N 2.359 123.583 121.223 0.001 0.000 2.305 25 L HA 0.371 4.711 4.340 0.001 0.000 0.281 25 L C 0.065 176.936 176.870 0.001 0.000 1.085 25 L CA 0.156 54.996 54.840 0.001 0.000 0.813 25 L CB 0.887 42.947 42.059 0.001 0.000 1.157 25 L HN -0.121 nan 8.230 nan 0.000 0.436 26 Q N 1.849 121.650 119.800 0.001 0.000 2.372 26 Q HA 0.606 4.947 4.340 0.001 0.000 0.273 26 Q C -0.681 175.320 176.000 0.002 0.000 1.078 26 Q CA -0.740 55.064 55.803 0.001 0.000 0.806 26 Q CB 2.733 31.472 28.738 0.000 0.000 1.332 26 Q HN 0.768 nan 8.270 nan 0.000 0.435 27 A N 2.046 124.868 122.820 0.003 0.000 2.327 27 A HA 0.502 4.823 4.320 0.001 0.000 0.255 27 A C 0.261 177.848 177.584 0.005 0.000 1.099 27 A CA -0.499 51.541 52.037 0.005 0.000 0.801 27 A CB -0.017 18.987 19.000 0.007 0.000 1.062 27 A HN 0.770 nan 8.150 nan 0.000 0.496 28 I N -1.110 119.464 120.570 0.007 0.000 2.696 28 I HA 0.497 4.667 4.170 0.001 0.000 0.284 28 I C 0.720 176.841 176.117 0.005 0.000 1.129 28 I CA -0.512 60.790 61.300 0.004 0.000 1.410 28 I CB 0.378 38.382 38.000 0.006 0.000 1.399 28 I HN 0.696 nan 8.210 nan 0.000 0.579 29 A N 6.664 129.485 122.820 0.002 0.000 2.520 29 A HA 0.218 4.538 4.320 0.001 0.000 0.235 29 A C -1.032 176.556 177.584 0.006 0.000 1.065 29 A CA -0.822 51.216 52.037 0.002 0.000 0.764 29 A CB -0.575 18.425 19.000 -0.001 0.000 1.002 29 A HN 0.817 nan 8.150 nan 0.000 0.502 30 P HA -0.220 nan 4.420 nan 0.000 0.218 30 P C 1.038 178.345 177.300 0.012 0.000 1.148 30 P CA 1.656 64.763 63.100 0.012 0.000 0.822 30 P CB 0.041 31.747 31.700 0.010 0.000 0.784 31 E N 0.404 120.608 120.200 0.007 0.000 2.106 31 E HA -0.080 4.271 4.350 0.001 0.000 0.192 31 E C 2.008 178.610 176.600 0.004 0.000 0.984 31 E CA 1.054 57.457 56.400 0.006 0.000 0.806 31 E CB -1.495 28.206 29.700 0.002 0.000 0.750 31 E HN 0.115 nan 8.360 nan 0.000 0.458 32 V N 1.941 121.855 119.914 0.000 0.000 2.453 32 V HA -0.136 3.985 4.120 0.001 0.000 0.247 32 V C 2.687 178.785 176.094 0.006 0.000 1.048 32 V CA 1.616 63.912 62.300 -0.007 0.000 1.049 32 V CB -0.721 31.094 31.823 -0.013 0.000 0.672 32 V HN 0.417 nan 8.190 nan 0.000 0.457 33 A N -0.378 122.453 122.820 0.019 0.000 1.930 33 A HA -0.264 4.056 4.320 0.001 0.000 0.217 33 A C 2.176 179.790 177.584 0.050 0.000 1.175 33 A CA 2.005 54.066 52.037 0.040 0.000 0.627 33 A CB -0.481 18.541 19.000 0.037 0.000 0.815 33 A HN 0.508 nan 8.150 nan 0.000 0.443 34 Q N 0.333 120.155 119.800 0.037 0.000 2.084 34 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 34 Q C 2.227 178.254 176.000 0.045 0.000 0.978 34 Q CA 2.292 58.119 55.803 0.041 0.000 0.844 34 Q CB -0.539 28.217 28.738 0.029 0.000 0.898 34 Q HN 0.540 nan 8.270 nan 0.000 0.426 35 S N 0.014 115.731 115.700 0.028 0.000 2.368 35 S HA -0.113 4.357 4.470 0.001 0.000 0.225 35 S C 1.611 176.229 174.600 0.031 0.000 1.030 35 S CA 1.054 59.266 58.200 0.021 0.000 0.999 35 S CB -0.406 62.787 63.200 -0.011 0.000 0.844 35 S HN 0.368 nan 8.310 nan 0.000 0.459 36 L N 1.912 123.147 121.223 0.020 0.000 2.046 36 L HA 0.032 4.372 4.340 0.001 0.000 0.208 36 L C 2.391 179.331 176.870 0.117 0.000 1.077 36 L CA 1.775 56.621 54.840 0.010 0.000 0.747 36 L CB -1.213 40.870 42.059 0.039 0.000 0.896 36 L HN 0.253 nan 8.230 nan 0.000 0.432 37 A N -0.984 121.937 122.820 0.168 0.000 1.883 37 A HA -0.244 4.076 4.320 0.001 0.000 0.217 37 A C 2.214 179.901 177.584 0.171 0.000 1.186 37 A CA 1.865 54.032 52.037 0.216 0.000 0.624 37 A CB -0.637 18.445 19.000 0.137 0.000 0.822 37 A HN 0.571 nan 8.150 nan 0.000 0.444 38 E N -1.566 118.703 120.200 0.115 0.000 2.110 38 E HA -0.182 4.168 4.350 0.001 0.000 0.193 38 E C 1.740 178.394 176.600 0.089 0.000 0.988 38 E CA 1.220 57.673 56.400 0.089 0.000 0.804 38 E CB -0.247 29.497 29.700 0.074 0.000 0.745 38 E HN 0.704 nan 8.360 nan 0.000 0.458 39 F N 0.564 120.468 119.950 -0.076 0.000 2.102 39 F HA -0.209 4.318 4.527 0.000 0.000 0.298 39 F C 1.763 177.490 175.800 -0.122 0.000 1.105 39 F CA 1.324 59.227 58.000 -0.160 0.000 1.239 39 F CB -0.260 38.549 39.000 -0.319 0.000 0.991 39 F HN -0.077 nan 8.300 nan 0.000 0.474 40 F N 0.584 120.496 119.950 -0.064 0.000 2.234 40 F HA -0.022 4.506 4.527 0.000 0.000 0.299 40 F C 2.570 178.290 175.800 -0.134 0.000 1.087 40 F CA 0.931 58.842 58.000 -0.147 0.000 1.340 40 F CB -1.537 37.461 39.000 -0.004 0.000 1.031 40 F HN 0.086 nan 8.300 nan 0.000 0.500 41 A N -0.249 122.633 122.820 0.102 0.000 1.902 41 A HA -0.122 4.199 4.320 0.001 0.000 0.217 41 A C 2.411 179.988 177.584 -0.011 0.000 1.181 41 A CA 1.762 53.827 52.037 0.047 0.000 0.623 41 A CB -1.208 17.822 19.000 0.049 0.000 0.818 41 A HN 0.162 nan 8.150 nan 0.000 0.443 42 V N -0.030 119.846 119.914 -0.063 0.000 2.490 42 V HA -0.218 3.903 4.120 0.001 0.000 0.250 42 V C 2.338 178.364 176.094 -0.113 0.000 1.061 42 V CA 1.854 64.101 62.300 -0.088 0.000 1.064 42 V CB -0.570 31.186 31.823 -0.111 0.000 0.670 42 V HN 0.571 nan 8.190 nan 0.000 0.461 43 L N -0.057 121.066 121.223 -0.166 0.000 2.492 43 L HA 0.190 4.530 4.340 0.001 0.000 0.223 43 L C 1.688 178.542 176.870 -0.026 0.000 1.132 43 L CA 0.462 55.233 54.840 -0.115 0.000 0.850 43 L CB -0.342 41.623 42.059 -0.157 0.000 0.966 43 L HN 0.267 nan 8.230 nan 0.000 0.454 44 A N 0.199 123.012 122.820 -0.012 0.000 3.077 44 A HA 0.143 4.463 4.320 0.001 0.000 0.255 44 A C -0.416 177.168 177.584 0.000 0.000 1.728 44 A CA 0.142 52.182 52.037 0.004 0.000 1.383 44 A CB -0.632 18.374 19.000 0.010 0.000 1.097 44 A HN 0.189 nan 8.150 nan 0.000 0.634 45 D N 0.658 121.058 120.400 0.000 0.000 2.616 45 D HA 0.324 4.964 4.640 0.001 0.000 0.238 45 D C -2.441 173.863 176.300 0.007 0.000 1.354 45 D CA -1.509 52.491 54.000 0.000 0.000 0.970 45 D CB 2.006 42.801 40.800 -0.007 0.000 1.369 45 D HN -0.012 nan 8.370 nan 0.000 0.585 46 P HA -0.101 nan 4.420 nan 0.000 0.216 46 P C 1.019 178.327 177.300 0.013 0.000 1.153 46 P CA 0.911 64.020 63.100 0.016 0.000 0.858 46 P CB 0.423 32.130 31.700 0.012 0.000 0.789 47 N N -0.815 117.888 118.700 0.004 0.000 2.120 47 N HA -0.097 4.643 4.740 0.001 0.000 0.188 47 N C 1.741 177.246 175.510 -0.008 0.000 1.024 47 N CA 1.061 54.109 53.050 -0.002 0.000 0.852 47 N CB -0.530 37.954 38.487 -0.005 0.000 1.003 47 N HN 0.167 nan 8.380 nan 0.000 0.424 48 R N 0.437 120.932 120.500 -0.008 0.000 2.081 48 R HA 0.047 4.388 4.340 0.001 0.000 0.235 48 R C 2.197 178.487 176.300 -0.017 0.000 1.131 48 R CA 0.725 56.815 56.100 -0.017 0.000 0.960 48 R CB -0.345 29.944 30.300 -0.018 0.000 0.856 48 R HN 0.222 nan 8.270 nan 0.000 0.436 49 L N 0.070 121.298 121.223 0.008 0.000 2.093 49 L HA -0.140 4.200 4.340 0.001 0.000 0.208 49 L C 2.514 179.395 176.870 0.017 0.000 1.085 49 L CA 1.273 56.136 54.840 0.038 0.000 0.755 49 L CB -0.349 41.769 42.059 0.098 0.000 0.904 49 L HN 0.149 nan 8.230 nan 0.000 0.435 50 R N -0.110 120.397 120.500 0.012 0.000 2.092 50 R HA -0.102 4.238 4.340 0.001 0.000 0.231 50 R C 2.298 178.580 176.300 -0.031 0.000 1.119 50 R CA 1.044 57.146 56.100 0.004 0.000 0.970 50 R CB -0.250 30.053 30.300 0.006 0.000 0.864 50 R HN 0.340 nan 8.270 nan 0.000 0.440 51 L N 0.555 121.752 121.223 -0.044 0.000 2.056 51 L HA -0.148 4.192 4.340 0.001 0.000 0.207 51 L C 2.272 179.085 176.870 -0.094 0.000 1.078 51 L CA 1.106 55.909 54.840 -0.061 0.000 0.749 51 L CB -0.258 41.765 42.059 -0.061 0.000 0.901 51 L HN 0.219 nan 8.230 nan 0.000 0.433 52 L N -0.650 120.496 121.223 -0.128 0.000 2.141 52 L HA -0.175 4.166 4.340 0.001 0.000 0.209 52 L C 2.827 179.461 176.870 -0.393 0.000 1.094 52 L CA 1.403 56.107 54.840 -0.228 0.000 0.763 52 L CB -0.741 41.171 42.059 -0.245 0.000 0.908 52 L HN 0.396 nan 8.230 nan 0.000 0.437 53 S N 0.097 115.587 115.700 -0.350 0.000 2.419 53 S HA -0.128 4.343 4.470 0.001 0.000 0.233 53 S C 1.873 176.385 174.600 -0.147 0.000 1.016 53 S CA 0.853 58.867 58.200 -0.310 0.000 0.974 53 S CB -0.427 62.771 63.200 -0.004 0.000 0.786 53 S HN 0.389 nan 8.310 nan 0.000 0.492 54 L N 0.330 121.492 121.223 -0.102 0.000 2.102 54 L HA 0.186 4.526 4.340 0.001 0.000 0.202 54 L C 2.538 179.379 176.870 -0.048 0.000 1.076 54 L CA 0.773 55.584 54.840 -0.049 0.000 0.761 54 L CB -0.492 41.550 42.059 -0.029 0.000 0.921 54 L HN 0.271 nan 8.230 nan 0.000 0.444 55 L N -0.062 121.122 121.223 -0.066 0.000 2.265 55 L HA -0.144 4.197 4.340 0.001 0.000 0.215 55 L C 2.691 179.528 176.870 -0.055 0.000 1.117 55 L CA 0.725 55.545 54.840 -0.034 0.000 0.782 55 L CB -0.640 41.409 42.059 -0.017 0.000 0.914 55 L HN 0.246 nan 8.230 nan 0.000 0.441 56 A N 0.009 122.753 122.820 -0.127 0.000 2.067 56 A HA -0.126 4.194 4.320 0.001 0.000 0.219 56 A C 2.329 179.899 177.584 -0.023 0.000 1.158 56 A CA 1.165 53.137 52.037 -0.109 0.000 0.661 56 A CB -0.259 18.605 19.000 -0.225 0.000 0.801 56 A HN 0.369 nan 8.150 nan 0.000 0.452 57 R N -1.711 118.782 120.500 -0.012 0.000 2.307 57 R HA 0.252 4.592 4.340 0.001 0.000 0.200 57 R C -0.078 176.231 176.300 0.015 0.000 0.893 57 R CA 0.782 56.891 56.100 0.014 0.000 1.042 57 R CB 0.455 30.768 30.300 0.021 0.000 1.059 57 R HN 0.342 nan 8.270 nan 0.000 0.530 58 S N 0.655 116.363 115.700 0.013 0.000 2.606 58 S HA 0.029 4.499 4.470 0.001 0.000 0.290 58 S C -1.753 172.872 174.600 0.042 0.000 1.103 58 S CA -1.000 57.212 58.200 0.020 0.000 0.870 58 S CB 0.973 64.184 63.200 0.019 0.000 1.077 58 S HN 0.289 nan 8.310 nan 0.000 0.448 59 E N 3.973 124.202 120.200 0.048 0.000 2.392 59 E HA 0.584 4.934 4.350 0.001 0.000 0.264 59 E C -0.616 176.087 176.600 0.171 0.000 1.024 59 E CA -0.360 56.104 56.400 0.106 0.000 0.903 59 E CB 0.527 30.272 29.700 0.075 0.000 0.963 59 E HN 0.506 nan 8.360 nan 0.000 0.432 60 L N 1.488 122.858 121.223 0.245 0.000 2.469 60 L HA 0.402 4.743 4.340 0.001 0.000 0.256 60 L C -0.712 176.294 176.870 0.227 0.000 1.006 60 L CA -1.240 53.742 54.840 0.236 0.000 0.832 60 L CB 2.046 44.174 42.059 0.115 0.000 1.421 60 L HN 0.747 nan 8.230 nan 0.000 0.410 61 C N 0.035 119.391 119.300 0.093 0.000 2.403 61 C HA 0.216 4.676 4.460 0.001 0.000 0.361 61 C C 2.083 177.086 174.990 0.021 0.000 1.274 61 C CA -0.646 58.367 59.018 -0.009 0.000 2.433 61 C CB 1.287 28.932 27.740 -0.160 0.000 2.323 61 C HN 0.639 nan 8.230 nan 0.000 0.614 62 V N 2.023 121.945 119.914 0.014 0.000 2.392 62 V HA -0.121 3.999 4.120 0.001 0.000 0.249 62 V C 2.389 178.457 176.094 -0.042 0.000 1.059 62 V CA 2.612 64.886 62.300 -0.044 0.000 1.051 62 V CB -1.348 30.444 31.823 -0.052 0.000 0.658 62 V HN 1.172 nan 8.190 nan 0.000 0.455 63 G N -0.457 108.325 108.800 -0.030 0.000 2.422 63 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 63 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 63 G C 1.241 176.127 174.900 -0.023 0.000 1.146 63 G CA 0.927 46.011 45.100 -0.026 0.000 0.769 63 G HN 0.515 nan 8.290 nan 0.000 0.547 64 D N 0.521 120.909 120.400 -0.020 0.000 2.117 64 D HA -0.032 4.609 4.640 0.001 0.000 0.198 64 D C 2.653 178.947 176.300 -0.010 0.000 0.982 64 D CA 0.400 54.395 54.000 -0.008 0.000 0.828 64 D CB -0.158 40.648 40.800 0.010 0.000 0.967 64 D HN 0.290 nan 8.370 nan 0.000 0.464 65 L N 0.856 122.069 121.223 -0.018 0.000 2.056 65 L HA -0.119 4.221 4.340 0.001 0.000 0.207 65 L C 2.602 179.452 176.870 -0.034 0.000 1.078 65 L CA 1.021 55.843 54.840 -0.031 0.000 0.749 65 L CB -0.408 41.616 42.059 -0.058 0.000 0.901 65 L HN -0.038 nan 8.230 nan 0.000 0.433 66 A N -0.429 122.369 122.820 -0.037 0.000 1.865 66 A HA -0.275 4.045 4.320 0.001 0.000 0.217 66 A C 2.228 179.799 177.584 -0.021 0.000 1.191 66 A CA 1.729 53.747 52.037 -0.032 0.000 0.623 66 A CB -0.611 18.369 19.000 -0.034 0.000 0.826 66 A HN 0.442 nan 8.150 nan 0.000 0.444 67 Q N -0.912 118.878 119.800 -0.016 0.000 2.061 67 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 67 Q C 2.431 178.426 176.000 -0.008 0.000 0.984 67 Q CA 1.581 57.377 55.803 -0.010 0.000 0.846 67 Q CB -0.398 28.335 28.738 -0.008 0.000 0.902 67 Q HN 0.695 nan 8.270 nan 0.000 0.421 68 A N 0.470 123.285 122.820 -0.008 0.000 1.972 68 A HA -0.149 4.171 4.320 0.001 0.000 0.219 68 A C 1.818 179.399 177.584 -0.006 0.000 1.169 68 A CA 1.093 53.127 52.037 -0.005 0.000 0.635 68 A CB -0.216 18.781 19.000 -0.004 0.000 0.810 68 A HN 0.277 nan 8.150 nan 0.000 0.446 69 I N -1.462 119.102 120.570 -0.011 0.000 3.427 69 I HA 0.113 4.283 4.170 0.001 0.000 0.288 69 I C 1.702 177.814 176.117 -0.008 0.000 1.249 69 I CA 1.206 62.500 61.300 -0.010 0.000 1.421 69 I CB -1.223 36.766 38.000 -0.017 0.000 1.086 69 I HN 0.495 nan 8.210 nan 0.000 0.448 70 G N 2.222 111.017 108.800 -0.008 0.000 2.198 70 G HA2 -0.174 3.786 3.960 0.001 0.000 0.257 70 G HA3 -0.174 3.786 3.960 0.001 0.000 0.257 70 G C 0.297 175.193 174.900 -0.007 0.000 1.042 70 G CA 0.505 45.601 45.100 -0.006 0.000 0.791 70 G HN 0.385 nan 8.290 nan 0.000 0.502 71 V N -3.182 116.727 119.914 -0.010 0.000 3.164 71 V HA 0.972 5.092 4.120 0.001 0.000 0.313 71 V C 0.736 176.823 176.094 -0.012 0.000 1.188 71 V CA -0.193 62.102 62.300 -0.008 0.000 1.058 71 V CB 1.444 33.263 31.823 -0.007 0.000 1.110 71 V HN 1.404 nan 8.190 nan 0.000 0.453 72 S N -0.641 115.054 115.700 -0.009 0.000 2.576 72 S HA 0.287 4.757 4.470 0.001 0.000 0.276 72 S C 0.661 175.242 174.600 -0.031 0.000 1.339 72 S CA 0.110 58.302 58.200 -0.014 0.000 1.039 72 S CB 0.740 63.937 63.200 -0.005 0.000 0.902 72 S HN 0.823 nan 8.310 nan 0.000 0.516 73 E N 1.294 121.469 120.200 -0.041 0.000 2.153 73 E HA -0.147 4.203 4.350 0.001 0.000 0.194 73 E C 2.015 178.558 176.600 -0.096 0.000 0.988 73 E CA 1.178 57.540 56.400 -0.063 0.000 0.811 73 E CB -0.214 29.453 29.700 -0.055 0.000 0.746 73 E HN 0.727 nan 8.360 nan 0.000 0.466 74 S N 0.494 116.143 115.700 -0.086 0.000 2.368 74 S HA -0.179 4.291 4.470 0.001 0.000 0.225 74 S C 2.099 176.607 174.600 -0.154 0.000 1.030 74 S CA 1.223 59.339 58.200 -0.140 0.000 0.999 74 S CB -0.100 63.068 63.200 -0.054 0.000 0.844 74 S HN 0.344 nan 8.310 nan 0.000 0.459 75 A N 0.692 123.507 122.820 -0.009 0.000 1.898 75 A HA 0.031 4.351 4.320 0.001 0.000 0.216 75 A C 2.341 179.930 177.584 0.008 0.000 1.181 75 A CA 1.657 53.741 52.037 0.078 0.000 0.620 75 A CB -0.996 18.035 19.000 0.051 0.000 0.819 75 A HN 0.452 nan 8.150 nan 0.000 0.442 76 V N -0.067 119.812 119.914 -0.058 0.000 2.343 76 V HA -0.228 3.893 4.120 0.001 0.000 0.247 76 V C 2.770 178.775 176.094 -0.149 0.000 1.051 76 V CA 2.321 64.563 62.300 -0.096 0.000 1.036 76 V CB -0.836 30.923 31.823 -0.108 0.000 0.654 76 V HN 0.552 nan 8.190 nan 0.000 0.451 77 S N -1.365 114.219 115.700 -0.194 0.000 2.383 77 S HA -0.213 4.257 4.470 0.001 0.000 0.229 77 S C 1.879 176.367 174.600 -0.188 0.000 1.030 77 S CA 1.292 59.352 58.200 -0.234 0.000 1.002 77 S CB -0.414 62.621 63.200 -0.274 0.000 0.829 77 S HN 0.656 nan 8.310 nan 0.000 0.467 78 H N 1.512 120.543 119.070 -0.065 0.000 2.326 78 H HA 0.003 4.560 4.556 0.001 0.000 0.301 78 H C 2.362 177.660 175.328 -0.051 0.000 1.081 78 H CA 1.394 57.414 56.048 -0.046 0.000 1.334 78 H CB -0.523 29.218 29.762 -0.035 0.000 1.385 78 H HN 0.511 nan 8.280 nan 0.000 0.504 79 Q N 0.153 119.990 119.800 0.062 0.000 2.124 79 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 79 Q C 2.613 178.591 176.000 -0.037 0.000 0.977 79 Q CA 0.835 56.640 55.803 0.004 0.000 0.850 79 Q CB -0.001 28.724 28.738 -0.021 0.000 0.901 79 Q HN 0.369 nan 8.270 nan 0.000 0.429 80 L N 0.017 121.175 121.223 -0.108 0.000 2.141 80 L HA -0.167 4.174 4.340 0.001 0.000 0.209 80 L C 2.589 179.436 176.870 -0.039 0.000 1.094 80 L CA 0.892 55.629 54.840 -0.173 0.000 0.763 80 L CB -0.304 41.460 42.059 -0.491 0.000 0.908 80 L HN 0.178 nan 8.230 nan 0.000 0.437 81 R N -0.426 120.068 120.500 -0.010 0.000 2.083 81 R HA -0.198 4.142 4.340 0.001 0.000 0.237 81 R C 2.616 178.951 176.300 0.058 0.000 1.137 81 R CA 1.830 57.957 56.100 0.045 0.000 0.951 81 R CB -0.247 30.086 30.300 0.055 0.000 0.851 81 R HN 0.162 nan 8.270 nan 0.000 0.434 82 S N -0.151 115.575 115.700 0.044 0.000 2.368 82 S HA -0.085 4.386 4.470 0.001 0.000 0.225 82 S C 1.744 176.372 174.600 0.046 0.000 1.030 82 S CA 0.948 59.172 58.200 0.040 0.000 0.999 82 S CB -0.131 63.085 63.200 0.026 0.000 0.844 82 S HN 0.237 nan 8.310 nan 0.000 0.459 83 L N 1.926 123.174 121.223 0.041 0.000 2.141 83 L HA 0.156 4.496 4.340 0.001 0.000 0.209 83 L C 2.480 179.409 176.870 0.098 0.000 1.094 83 L CA 1.410 56.283 54.840 0.055 0.000 0.763 83 L CB -1.074 41.005 42.059 0.034 0.000 0.908 83 L HN 0.327 nan 8.230 nan 0.000 0.437 84 R N -0.266 120.310 120.500 0.127 0.000 2.066 84 R HA -0.135 4.205 4.340 0.001 0.000 0.232 84 R C 1.914 178.290 176.300 0.127 0.000 1.131 84 R CA 1.422 57.627 56.100 0.175 0.000 0.955 84 R CB -0.027 30.411 30.300 0.230 0.000 0.851 84 R HN 0.397 nan 8.270 nan 0.000 0.432 85 N N 0.794 119.554 118.700 0.100 0.000 2.309 85 N HA -0.119 4.622 4.740 0.001 0.000 0.182 85 N C 1.614 177.168 175.510 0.073 0.000 1.018 85 N CA 0.887 53.984 53.050 0.080 0.000 0.876 85 N CB -0.063 38.463 38.487 0.065 0.000 0.972 85 N HN 0.284 nan 8.380 nan 0.000 0.434 86 L N 0.500 121.769 121.223 0.077 0.000 2.610 86 L HA 0.157 4.498 4.340 0.001 0.000 0.232 86 L C 0.221 177.154 176.870 0.105 0.000 1.149 86 L CA 0.127 55.018 54.840 0.084 0.000 0.872 86 L CB -0.114 41.988 42.059 0.072 0.000 0.992 86 L HN 0.063 nan 8.230 nan 0.000 0.447 87 R N -0.993 119.566 120.500 0.097 0.000 3.531 87 R HA -0.205 4.136 4.340 0.001 0.000 0.280 87 R C 0.845 177.216 176.300 0.118 0.000 1.130 87 R CA 0.239 56.396 56.100 0.095 0.000 0.757 87 R CB -2.012 28.331 30.300 0.072 0.000 1.218 87 R HN 0.375 nan 8.270 nan 0.000 0.454 88 L N -0.547 120.750 121.223 0.124 0.000 2.357 88 L HA 0.145 4.485 4.340 0.001 0.000 0.211 88 L C 1.066 178.003 176.870 0.112 0.000 1.075 88 L CA 0.615 55.531 54.840 0.127 0.000 0.830 88 L CB 0.631 42.749 42.059 0.098 0.000 0.996 88 L HN 0.179 nan 8.230 nan 0.000 0.467 89 V N -3.763 116.229 119.914 0.130 0.000 3.102 89 V HA 0.867 4.987 4.120 0.001 0.000 0.312 89 V C -0.474 175.734 176.094 0.192 0.000 1.135 89 V CA -0.501 61.901 62.300 0.170 0.000 1.022 89 V CB 1.840 33.801 31.823 0.229 0.000 1.056 89 V HN 0.120 nan 8.190 nan 0.000 0.436 90 S N 1.063 116.873 115.700 0.183 0.000 2.671 90 S HA 0.924 5.395 4.470 0.001 0.000 0.277 90 S C -1.097 173.524 174.600 0.034 0.000 1.165 90 S CA -0.427 57.820 58.200 0.079 0.000 0.822 90 S CB 1.840 65.015 63.200 -0.041 0.000 1.150 90 S HN 2.096 nan 8.310 nan 0.000 0.479 91 Y N -1.222 118.963 120.300 -0.191 0.000 2.669 91 Y HA 0.903 5.454 4.550 0.000 0.000 0.335 91 Y C -0.696 175.103 175.900 -0.168 0.000 1.116 91 Y CA -1.294 56.594 58.100 -0.354 0.000 1.081 91 Y CB 1.125 39.086 38.460 -0.831 0.000 1.297 91 Y HN 1.135 nan 8.280 nan 0.000 0.484 92 R N 0.514 121.027 120.500 0.021 0.000 2.629 92 R HA 0.623 4.963 4.340 0.001 0.000 0.266 92 R C -1.978 174.421 176.300 0.165 0.000 1.051 92 R CA -1.175 54.942 56.100 0.028 0.000 0.895 92 R CB 1.769 32.071 30.300 0.004 0.000 1.246 92 R HN 0.558 nan 8.270 nan 0.000 0.459 93 K N 1.084 121.565 120.400 0.136 0.000 2.098 93 K HA 0.212 4.533 4.320 0.001 0.000 0.257 93 K C -0.536 176.167 176.600 0.172 0.000 0.999 93 K CA -0.414 55.958 56.287 0.142 0.000 0.924 93 K CB 0.943 33.498 32.500 0.091 0.000 1.028 93 K HN 0.653 nan 8.250 nan 0.000 0.466 94 Q N 0.868 120.795 119.800 0.211 0.000 3.576 94 Q HA 0.222 4.563 4.340 0.001 0.000 0.249 94 Q C -0.032 176.080 176.000 0.187 0.000 0.771 94 Q CA 0.307 56.246 55.803 0.227 0.000 0.897 94 Q CB 0.021 28.974 28.738 0.358 0.000 1.551 94 Q HN 0.837 nan 8.270 nan 0.000 0.388 95 G N 2.563 111.418 108.800 0.093 0.000 3.127 95 G HA2 -0.393 3.567 3.960 0.001 0.000 0.280 95 G HA3 -0.393 3.567 3.960 0.001 0.000 0.280 95 G C 0.433 175.319 174.900 -0.023 0.000 1.491 95 G CA 0.235 45.360 45.100 0.042 0.000 1.029 95 G HN 0.527 nan 8.290 nan 0.000 0.582 96 R N 1.012 121.450 120.500 -0.104 0.000 2.362 96 R HA 0.340 4.680 4.340 0.001 0.000 0.227 96 R C 0.168 176.164 176.300 -0.507 0.000 0.905 96 R CA 0.218 56.134 56.100 -0.306 0.000 1.067 96 R CB 0.248 30.305 30.300 -0.405 0.000 1.078 96 R HN 0.594 nan 8.270 nan 0.000 0.516 97 H N 0.454 119.487 119.070 -0.063 0.000 2.572 97 H HA 0.364 4.921 4.556 0.001 0.000 0.359 97 H C -0.940 174.225 175.328 -0.272 0.000 1.134 97 H CA -0.987 54.919 56.048 -0.237 0.000 1.187 97 H CB 2.755 32.243 29.762 -0.457 0.000 1.597 97 H HN -0.195 nan 8.280 nan 0.000 0.524 98 V N 4.068 123.878 119.914 -0.173 0.000 2.350 98 V HA 0.157 4.277 4.120 0.001 0.000 0.276 98 V C -0.742 175.223 176.094 -0.214 0.000 1.028 98 V CA -0.553 61.674 62.300 -0.121 0.000 0.860 98 V CB 0.086 31.839 31.823 -0.115 0.000 0.990 98 V HN 0.542 nan 8.190 nan 0.000 0.453 99 Y N 4.142 124.473 120.300 0.053 0.000 2.341 99 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 99 Y C -0.191 175.729 175.900 0.033 0.000 1.014 99 Y CA -0.568 57.579 58.100 0.078 0.000 1.111 99 Y CB 1.212 39.706 38.460 0.057 0.000 1.194 99 Y HN 0.511 nan 8.280 nan 0.000 0.462 100 Y N 3.015 123.441 120.300 0.209 0.000 2.387 100 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 100 Y C 0.122 176.097 175.900 0.125 0.000 1.133 100 Y CA -0.545 57.654 58.100 0.164 0.000 1.152 100 Y CB 1.442 39.963 38.460 0.103 0.000 1.215 100 Y HN 0.503 nan 8.280 nan 0.000 0.466 101 Q N 1.747 121.699 119.800 0.253 0.000 2.590 101 Q HA 0.425 4.766 4.340 0.001 0.000 0.295 101 Q C -1.840 174.232 176.000 0.120 0.000 0.973 101 Q CA -0.972 54.918 55.803 0.144 0.000 0.768 101 Q CB 1.720 30.511 28.738 0.087 0.000 1.479 101 Q HN 0.712 nan 8.270 nan 0.000 0.419 102 L N 1.671 122.936 121.223 0.070 0.000 2.461 102 L HA 0.004 4.344 4.340 0.001 0.000 0.272 102 L C 1.684 178.589 176.870 0.059 0.000 1.197 102 L CA -0.046 54.828 54.840 0.056 0.000 0.836 102 L CB 0.242 42.312 42.059 0.020 0.000 1.105 102 L HN 0.831 nan 8.230 nan 0.000 0.477 103 Q N 1.785 121.627 119.800 0.069 0.000 2.077 103 Q HA -0.176 4.164 4.340 0.001 0.000 0.206 103 Q C -0.247 175.776 176.000 0.038 0.000 0.989 103 Q CA 2.254 58.092 55.803 0.058 0.000 0.853 103 Q CB 0.143 28.926 28.738 0.075 0.000 0.907 103 Q HN 0.865 nan 8.270 nan 0.000 0.418 104 D N -4.316 116.108 120.400 0.040 0.000 2.759 104 D HA 0.102 4.743 4.640 0.001 0.000 0.321 104 D C 0.227 176.528 176.300 0.001 0.000 1.267 104 D CA -0.596 53.410 54.000 0.010 0.000 0.933 104 D CB -0.421 40.376 40.800 -0.005 0.000 1.431 104 D HN 0.026 nan 8.370 nan 0.000 0.504 105 H N -1.202 117.765 119.070 -0.172 0.000 2.470 105 H HA -0.056 4.500 4.556 0.000 0.000 0.289 105 H C 0.899 176.165 175.328 -0.103 0.000 1.033 105 H CA 1.141 57.102 56.048 -0.145 0.000 1.331 105 H CB 0.297 29.951 29.762 -0.180 0.000 1.414 105 H HN 0.390 nan 8.280 nan 0.000 0.545 106 H N 0.403 119.522 119.070 0.080 0.000 2.352 106 H HA -0.133 4.423 4.556 0.001 0.000 0.299 106 H C 2.465 177.820 175.328 0.044 0.000 1.097 106 H CA 1.097 57.175 56.048 0.050 0.000 1.311 106 H CB 0.098 29.880 29.762 0.033 0.000 1.377 106 H HN 0.339 nan 8.280 nan 0.000 0.504 107 I N 0.555 121.221 120.570 0.160 0.000 2.226 107 I HA -0.196 3.974 4.170 0.001 0.000 0.245 107 I C 2.657 178.839 176.117 0.109 0.000 1.100 107 I CA 0.723 62.122 61.300 0.164 0.000 1.374 107 I CB -1.218 36.862 38.000 0.132 0.000 1.057 107 I HN 0.031 nan 8.210 nan 0.000 0.413 108 V N 1.484 121.386 119.914 -0.021 0.000 2.295 108 V HA -0.239 3.881 4.120 0.001 0.000 0.246 108 V C 2.872 178.957 176.094 -0.014 0.000 1.049 108 V CA 1.831 64.093 62.300 -0.064 0.000 1.024 108 V CB -1.341 30.311 31.823 -0.285 0.000 0.648 108 V HN 0.449 nan 8.190 nan 0.000 0.447 109 A N 1.072 123.826 122.820 -0.110 0.000 1.902 109 A HA -0.162 4.159 4.320 0.001 0.000 0.217 109 A C 2.170 179.811 177.584 0.095 0.000 1.181 109 A CA 2.185 54.221 52.037 -0.001 0.000 0.623 109 A CB -0.612 18.422 19.000 0.056 0.000 0.818 109 A HN 0.655 nan 8.150 nan 0.000 0.443 110 L N -2.788 118.526 121.223 0.151 0.000 2.141 110 L HA -0.033 4.307 4.340 0.001 0.000 0.209 110 L C 2.348 179.322 176.870 0.173 0.000 1.094 110 L CA 2.244 57.194 54.840 0.183 0.000 0.763 110 L CB -1.230 40.984 42.059 0.259 0.000 0.908 110 L HN 0.356 nan 8.230 nan 0.000 0.437 111 Y N 0.499 120.846 120.300 0.078 0.000 2.163 111 Y HA -0.179 4.372 4.550 0.000 0.000 0.288 111 Y C 2.638 178.564 175.900 0.044 0.000 1.136 111 Y CA 1.872 60.007 58.100 0.058 0.000 1.147 111 Y CB -0.274 38.208 38.460 0.037 0.000 0.987 111 Y HN 0.237 nan 8.280 nan 0.000 0.509 112 Q N 0.524 120.302 119.800 -0.038 0.000 2.050 112 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 112 Q C 1.978 177.916 176.000 -0.104 0.000 0.980 112 Q CA 1.559 57.295 55.803 -0.112 0.000 0.840 112 Q CB -0.651 28.104 28.738 0.029 0.000 0.898 112 Q HN 0.606 nan 8.270 nan 0.000 0.424 113 N N 0.554 119.239 118.700 -0.025 0.000 2.166 113 N HA -0.104 4.636 4.740 0.001 0.000 0.186 113 N C 1.694 177.203 175.510 -0.002 0.000 1.019 113 N CA 1.229 54.282 53.050 0.004 0.000 0.856 113 N CB -0.050 38.459 38.487 0.038 0.000 0.993 113 N HN 0.219 nan 8.380 nan 0.000 0.426 114 A N 1.099 123.899 122.820 -0.033 0.000 1.902 114 A HA -0.096 4.224 4.320 0.001 0.000 0.217 114 A C 2.252 179.809 177.584 -0.045 0.000 1.181 114 A CA 0.894 52.916 52.037 -0.025 0.000 0.623 114 A CB -0.637 18.344 19.000 -0.032 0.000 0.818 114 A HN 0.191 nan 8.150 nan 0.000 0.443 115 L N -0.031 121.088 121.223 -0.173 0.000 2.056 115 L HA -0.137 4.204 4.340 0.001 0.000 0.207 115 L C 1.687 178.501 176.870 -0.093 0.000 1.078 115 L CA 2.227 56.954 54.840 -0.188 0.000 0.749 115 L CB -0.547 41.300 42.059 -0.354 0.000 0.901 115 L HN 0.326 nan 8.230 nan 0.000 0.433 116 D N -1.794 118.569 120.400 -0.062 0.000 2.117 116 D HA -0.235 4.405 4.640 0.001 0.000 0.197 116 D C 2.016 178.314 176.300 -0.004 0.000 0.987 116 D CA 1.514 55.499 54.000 -0.025 0.000 0.829 116 D CB -0.140 40.657 40.800 -0.004 0.000 0.961 116 D HN 0.534 nan 8.370 nan 0.000 0.460 117 H N 0.793 119.832 119.070 -0.052 0.000 2.319 117 H HA -0.025 4.532 4.556 0.001 0.000 0.299 117 H C 2.214 177.515 175.328 -0.045 0.000 1.092 117 H CA 1.297 57.319 56.048 -0.043 0.000 1.302 117 H CB -0.451 29.285 29.762 -0.044 0.000 1.373 117 H HN 0.034 nan 8.280 nan 0.000 0.497 118 L N 0.012 121.156 121.223 -0.132 0.000 2.042 118 L HA -0.238 4.103 4.340 0.001 0.000 0.210 118 L C 2.575 179.347 176.870 -0.163 0.000 1.076 118 L CA 1.850 56.591 54.840 -0.165 0.000 0.749 118 L CB -0.490 41.533 42.059 -0.061 0.000 0.893 118 L HN 0.500 nan 8.230 nan 0.000 0.432 119 Q N -0.375 119.356 119.800 -0.116 0.000 2.172 119 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 119 Q C 1.740 177.681 176.000 -0.098 0.000 0.964 119 Q CA 1.139 56.889 55.803 -0.088 0.000 0.855 119 Q CB 0.032 28.733 28.738 -0.060 0.000 0.918 119 Q HN 0.544 nan 8.270 nan 0.000 0.444 120 E N -0.766 119.360 120.200 -0.125 0.000 2.481 120 E HA 0.013 4.363 4.350 0.001 0.000 0.195 120 E C 0.139 176.650 176.600 -0.148 0.000 1.047 120 E CA -0.202 56.131 56.400 -0.111 0.000 0.867 120 E CB 0.402 30.054 29.700 -0.080 0.000 0.858 120 E HN 0.186 nan 8.360 nan 0.000 0.513 121 C N 0.000 119.167 119.300 -0.221 0.000 2.653 121 C HA 0.000 4.460 4.460 0.001 0.000 0.325 121 C CA 0.000 58.893 59.018 -0.209 0.000 1.963 121 C CB 0.000 27.525 27.740 -0.358 0.000 2.134 121 C HN 0.000 nan 8.230 nan 0.000 0.568