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 2qb1_1_A DATA FIRST_RESID 15 DATA SEQUENCE SIALPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILAQA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.683 174.600 0.139 0.000 0.000 15 S CA 0.000 58.264 58.200 0.106 0.000 0.000 15 S CB 0.000 63.263 63.200 0.105 0.000 0.000 16 I N 2.484 123.177 120.570 0.204 0.000 2.412 16 I HA 0.575 4.740 4.170 -0.008 0.000 0.279 16 I C 0.081 176.389 176.117 0.319 0.000 1.063 16 I CA -0.173 61.299 61.300 0.286 0.000 1.193 16 I CB 0.926 39.107 38.000 0.301 0.000 1.370 16 I HN 0.653 nan 8.210 nan 0.000 0.479 17 A N 7.278 130.252 122.820 0.257 0.000 2.303 17 A HA 0.690 5.005 4.320 -0.008 0.000 0.320 17 A C -0.310 177.329 177.584 0.091 0.000 1.192 17 A CA -0.558 51.575 52.037 0.160 0.000 0.821 17 A CB 0.648 19.705 19.000 0.095 0.000 1.188 17 A HN 0.618 nan 8.150 nan 0.000 0.492 18 L N 4.237 125.423 121.223 -0.061 0.000 2.514 18 L HA 0.173 4.508 4.340 -0.008 0.000 0.280 18 L C -1.488 175.110 176.870 -0.454 0.000 1.223 18 L CA -1.097 53.474 54.840 -0.449 0.000 0.864 18 L CB 0.361 42.253 42.059 -0.278 0.000 1.118 18 L HN 0.536 nan 8.230 nan 0.000 0.494 19 P HA -0.052 nan 4.420 nan 0.000 0.268 19 P C 0.169 177.209 177.300 -0.433 0.000 1.208 19 P CA -0.118 62.687 63.100 -0.492 0.000 0.777 19 P CB 0.730 32.071 31.700 -0.599 0.000 0.875 20 A N 2.856 125.570 122.820 -0.176 0.000 1.958 20 A HA -0.253 4.062 4.320 -0.008 0.000 0.221 20 A C 1.998 179.524 177.584 -0.097 0.000 1.178 20 A CA 1.974 53.957 52.037 -0.090 0.000 0.642 20 A CB -1.747 17.252 19.000 -0.000 0.000 0.816 20 A HN 0.812 nan 8.150 nan 0.000 0.453 21 H N -1.337 117.679 119.070 -0.090 0.000 2.521 21 H HA 0.108 4.668 4.556 0.006 0.000 0.286 21 H C 1.232 176.500 175.328 -0.099 0.000 1.034 21 H CA 1.257 57.256 56.048 -0.082 0.000 1.278 21 H CB -0.421 29.290 29.762 -0.084 0.000 1.386 21 H HN 0.478 nan 8.280 nan 0.000 0.567 22 L N 0.637 121.584 121.223 -0.461 0.000 2.857 22 L HA 0.247 4.582 4.340 -0.008 0.000 0.249 22 L C 1.600 178.457 176.870 -0.022 0.000 1.172 22 L CA -0.135 54.523 54.840 -0.304 0.000 0.980 22 L CB 0.277 42.011 42.059 -0.542 0.000 1.299 22 L HN -0.026 nan 8.230 nan 0.000 0.535 23 R N 1.457 121.929 120.500 -0.047 0.000 2.362 23 R HA 0.053 4.388 4.340 -0.008 0.000 0.204 23 R C 0.189 176.538 176.300 0.081 0.000 1.088 23 R CA 0.317 56.423 56.100 0.011 0.000 1.121 23 R CB -0.456 29.826 30.300 -0.028 0.000 0.954 23 R HN 0.383 nan 8.270 nan 0.000 0.478 24 L N -2.472 118.864 121.223 0.188 0.000 2.334 24 L HA 0.414 4.749 4.340 -0.008 0.000 0.270 24 L C -0.412 176.525 176.870 0.112 0.000 1.018 24 L CA -1.268 53.669 54.840 0.162 0.000 0.811 24 L CB 1.069 43.227 42.059 0.166 0.000 1.271 24 L HN -0.100 nan 8.230 nan 0.000 0.443 25 Q N 1.487 121.304 119.800 0.028 0.000 2.283 25 Q HA 0.031 4.366 4.340 -0.008 0.000 0.301 25 Q C -1.690 173.986 176.000 -0.541 0.000 1.063 25 Q CA -0.954 54.746 55.803 -0.171 0.000 0.952 25 Q CB 0.415 29.128 28.738 -0.041 0.000 1.166 25 Q HN 0.493 nan 8.270 nan 0.000 0.381 26 P HA -0.232 nan 4.420 nan 0.000 0.217 26 P C 1.001 177.747 177.300 -0.923 0.000 1.148 26 P CA 1.145 63.169 63.100 -1.794 0.000 0.828 26 P CB 0.036 30.825 31.700 -1.519 0.000 0.783 27 I N -1.967 118.203 120.570 -0.666 0.000 2.399 27 I HA -0.267 3.899 4.170 -0.008 0.000 0.254 27 I C 1.111 176.874 176.117 -0.589 0.000 1.146 27 I CA 1.636 62.572 61.300 -0.607 0.000 1.412 27 I CB -0.109 37.479 38.000 -0.687 0.000 1.076 27 I HN -0.014 nan 8.210 nan 0.000 0.432 28 Y N -0.838 119.355 120.300 -0.177 0.000 2.457 28 Y HA 0.058 4.603 4.550 -0.010 0.000 0.263 28 Y C 0.421 176.402 175.900 0.135 0.000 1.164 28 Y CA -0.869 57.218 58.100 -0.022 0.000 1.274 28 Y CB -0.115 38.340 38.460 -0.008 0.000 1.097 28 Y HN 0.109 nan 8.280 nan 0.000 0.523 29 W N 2.215 123.534 121.300 0.030 0.000 2.216 29 W HA 0.231 4.894 4.660 0.005 0.000 0.326 29 W C 0.794 177.331 176.519 0.031 0.000 1.319 29 W CA -1.142 56.213 57.345 0.018 0.000 1.213 29 W CB 0.342 29.776 29.460 -0.044 0.000 1.171 29 W HN -0.069 nan 8.180 nan 0.000 0.557 30 S N 2.409 118.261 115.700 0.254 0.000 2.693 30 S HA 0.351 4.816 4.470 -0.008 0.000 0.276 30 S C 1.329 176.019 174.600 0.150 0.000 1.192 30 S CA -0.660 57.638 58.200 0.163 0.000 0.994 30 S CB 1.551 64.821 63.200 0.117 0.000 1.012 30 S HN 0.553 nan 8.310 nan 0.000 0.550 31 R N 0.290 120.864 120.500 0.123 0.000 2.153 31 R HA -0.236 4.099 4.340 -0.008 0.000 0.252 31 R C 1.410 177.777 176.300 0.112 0.000 1.158 31 R CA 2.369 58.542 56.100 0.122 0.000 0.975 31 R CB -0.649 29.709 30.300 0.098 0.000 0.871 31 R HN 0.881 nan 8.270 nan 0.000 0.450 32 D N -0.340 120.110 120.400 0.084 0.000 2.249 32 D HA -0.092 4.544 4.640 -0.008 0.000 0.205 32 D C 1.125 177.442 176.300 0.030 0.000 0.962 32 D CA 0.883 54.919 54.000 0.060 0.000 0.860 32 D CB 0.037 40.863 40.800 0.044 0.000 0.955 32 D HN 0.214 nan 8.370 nan 0.000 0.505 33 D N -0.188 120.213 120.400 0.001 0.000 2.117 33 D HA -0.124 4.511 4.640 -0.008 0.000 0.197 33 D C 2.276 178.460 176.300 -0.193 0.000 0.987 33 D CA 0.669 54.568 54.000 -0.168 0.000 0.829 33 D CB -0.252 40.384 40.800 -0.274 0.000 0.961 33 D HN 0.145 nan 8.370 nan 0.000 0.460 34 V N 1.937 121.861 119.914 0.017 0.000 2.252 34 V HA -0.300 3.815 4.120 -0.008 0.000 0.249 34 V C 2.656 178.884 176.094 0.224 0.000 1.056 34 V CA 2.103 64.517 62.300 0.189 0.000 1.022 34 V CB -0.957 31.023 31.823 0.260 0.000 0.641 34 V HN 0.199 nan 8.190 nan 0.000 0.445 35 A N -1.016 121.901 122.820 0.161 0.000 1.940 35 A HA -0.260 4.055 4.320 -0.008 0.000 0.219 35 A C 2.149 179.805 177.584 0.119 0.000 1.176 35 A CA 1.762 53.885 52.037 0.143 0.000 0.631 35 A CB -0.454 18.613 19.000 0.112 0.000 0.814 35 A HN 0.552 nan 8.150 nan 0.000 0.446 36 Q N -2.068 117.786 119.800 0.089 0.000 2.230 36 Q HA -0.145 4.190 4.340 -0.008 0.000 0.202 36 Q C 1.730 177.832 176.000 0.171 0.000 0.963 36 Q CA 1.234 57.099 55.803 0.102 0.000 0.866 36 Q CB -0.428 28.355 28.738 0.075 0.000 0.931 36 Q HN 0.958 nan 8.270 nan 0.000 0.452 37 W N 0.799 122.036 121.300 -0.104 0.000 2.453 37 W HA -0.027 4.628 4.660 -0.008 0.000 0.289 37 W C 1.422 178.051 176.519 0.183 0.000 1.215 37 W CA 0.754 58.084 57.345 -0.026 0.000 1.297 37 W CB -0.177 29.073 29.460 -0.349 0.000 1.113 37 W HN 0.036 nan 8.180 nan 0.000 0.551 38 L N 0.980 122.218 121.223 0.026 0.000 2.056 38 L HA -0.169 4.166 4.340 -0.008 0.000 0.207 38 L C 2.631 179.459 176.870 -0.069 0.000 1.078 38 L CA 1.807 56.552 54.840 -0.159 0.000 0.749 38 L CB -0.979 41.082 42.059 0.002 0.000 0.901 38 L HN -0.082 nan 8.230 nan 0.000 0.433 39 K N -0.415 120.009 120.400 0.040 0.000 2.097 39 K HA -0.261 4.055 4.320 -0.008 0.000 0.206 39 K C 2.113 178.753 176.600 0.067 0.000 1.049 39 K CA 1.752 58.070 56.287 0.052 0.000 0.933 39 K CB -0.263 32.284 32.500 0.078 0.000 0.717 39 K HN 0.321 nan 8.250 nan 0.000 0.442 40 W N 0.874 122.135 121.300 -0.066 0.000 2.408 40 W HA -0.036 4.608 4.660 -0.026 0.000 0.311 40 W C 1.954 178.411 176.519 -0.104 0.000 1.190 40 W CA 1.872 59.181 57.345 -0.060 0.000 1.321 40 W CB -0.597 28.858 29.460 -0.007 0.000 1.143 40 W HN 0.112 nan 8.180 nan 0.000 0.501 41 A N 0.404 123.046 122.820 -0.297 0.000 1.917 41 A HA -0.321 3.994 4.320 -0.008 0.000 0.219 41 A C 2.004 179.441 177.584 -0.245 0.000 1.182 41 A CA 2.220 54.019 52.037 -0.397 0.000 0.633 41 A CB -1.198 17.544 19.000 -0.431 0.000 0.819 41 A HN 0.583 nan 8.150 nan 0.000 0.448 42 E N -0.345 119.731 120.200 -0.207 0.000 2.077 42 E HA -0.207 4.138 4.350 -0.008 0.000 0.193 42 E C 1.784 178.284 176.600 -0.166 0.000 0.989 42 E CA 1.318 57.639 56.400 -0.132 0.000 0.800 42 E CB -0.126 29.525 29.700 -0.082 0.000 0.746 42 E HN 0.650 nan 8.360 nan 0.000 0.452 43 N N 0.434 119.000 118.700 -0.225 0.000 2.173 43 N HA -0.155 4.580 4.740 -0.008 0.000 0.184 43 N C 1.841 177.127 175.510 -0.374 0.000 1.025 43 N CA 1.069 53.981 53.050 -0.231 0.000 0.852 43 N CB -0.300 38.087 38.487 -0.166 0.000 0.998 43 N HN 0.153 nan 8.380 nan 0.000 0.427 44 E N 0.460 120.250 120.200 -0.684 0.000 2.085 44 E HA -0.079 4.266 4.350 -0.008 0.000 0.194 44 E C 0.957 176.958 176.600 -0.999 0.000 0.994 44 E CA 1.380 57.163 56.400 -1.029 0.000 0.801 44 E CB -0.174 28.381 29.700 -1.907 0.000 0.743 44 E HN 0.364 nan 8.360 nan 0.000 0.453 45 F N -0.736 118.975 119.950 -0.398 0.000 2.678 45 F HA 0.310 4.834 4.527 -0.004 0.000 0.305 45 F C 0.576 176.266 175.800 -0.183 0.000 1.090 45 F CA 0.213 58.051 58.000 -0.270 0.000 1.272 45 F CB 0.522 39.351 39.000 -0.285 0.000 1.060 45 F HN -0.245 nan 8.300 nan 0.000 0.576 46 S N 1.326 116.985 115.700 -0.069 0.000 3.812 46 S HA -0.160 4.306 4.470 -0.008 0.000 0.341 46 S C 0.163 174.746 174.600 -0.029 0.000 1.057 46 S CA -0.080 58.086 58.200 -0.057 0.000 1.015 46 S CB -2.043 61.127 63.200 -0.049 0.000 0.893 46 S HN 0.233 nan 8.310 nan 0.000 0.476 47 L N 0.640 121.848 121.223 -0.026 0.000 2.479 47 L HA 0.423 4.758 4.340 -0.008 0.000 0.249 47 L C 1.460 178.317 176.870 -0.023 0.000 1.178 47 L CA -0.882 53.950 54.840 -0.014 0.000 0.811 47 L CB 0.229 42.280 42.059 -0.014 0.000 1.187 47 L HN 0.184 nan 8.230 nan 0.000 0.480 48 R N 0.686 121.180 120.500 -0.010 0.000 2.784 48 R HA 0.165 4.500 4.340 -0.008 0.000 0.266 48 R C -2.253 174.044 176.300 -0.005 0.000 1.044 48 R CA -1.574 54.507 56.100 -0.031 0.000 1.151 48 R CB -0.473 29.796 30.300 -0.052 0.000 1.037 48 R HN 0.258 nan 8.270 nan 0.000 0.478 49 P HA 0.127 nan 4.420 nan 0.000 0.267 49 P C -0.492 176.833 177.300 0.042 0.000 1.205 49 P CA 0.472 63.576 63.100 0.007 0.000 0.765 49 P CB 0.297 31.997 31.700 -0.000 0.000 0.828 50 I N 2.027 122.630 120.570 0.055 0.000 2.439 50 I HA 0.198 4.363 4.170 -0.008 0.000 0.285 50 I C 0.494 176.669 176.117 0.097 0.000 1.021 50 I CA -0.808 60.551 61.300 0.097 0.000 1.091 50 I CB 1.412 39.485 38.000 0.122 0.000 1.242 50 I HN 0.260 nan 8.210 nan 0.000 0.439 51 D N 4.312 124.768 120.400 0.094 0.000 2.586 51 D HA -0.073 4.562 4.640 -0.008 0.000 0.234 51 D C 1.285 177.655 176.300 0.117 0.000 1.132 51 D CA 0.469 54.520 54.000 0.085 0.000 0.860 51 D CB 1.155 41.997 40.800 0.069 0.000 1.159 51 D HN 0.717 nan 8.370 nan 0.000 0.490 52 S N 3.732 119.492 115.700 0.100 0.000 2.368 52 S HA -0.196 4.269 4.470 -0.008 0.000 0.225 52 S C 1.149 175.834 174.600 0.143 0.000 1.030 52 S CA 0.547 58.819 58.200 0.121 0.000 0.999 52 S CB -0.060 63.194 63.200 0.089 0.000 0.844 52 S HN 0.524 nan 8.310 nan 0.000 0.459 53 N N 1.660 120.423 118.700 0.106 0.000 2.581 53 N HA 0.144 4.879 4.740 -0.008 0.000 0.230 53 N C 0.423 175.986 175.510 0.087 0.000 1.310 53 N CA 0.414 53.520 53.050 0.094 0.000 0.886 53 N CB -0.207 38.316 38.487 0.060 0.000 1.205 53 N HN 0.519 nan 8.380 nan 0.000 0.488 54 T N -0.966 113.674 114.554 0.143 0.000 3.010 54 T HA 0.155 4.500 4.350 -0.008 0.000 0.252 54 T C 0.275 174.918 174.700 -0.095 0.000 1.047 54 T CA 0.544 62.679 62.100 0.057 0.000 1.140 54 T CB 0.128 69.090 68.868 0.157 0.000 0.885 54 T HN 0.121 nan 8.240 nan 0.000 0.464 55 F N 2.543 122.536 119.950 0.071 0.000 2.389 55 F HA 0.340 4.862 4.527 -0.008 0.000 0.327 55 F C 0.183 176.024 175.800 0.069 0.000 1.204 55 F CA -1.165 56.872 58.000 0.062 0.000 1.209 55 F CB 0.253 39.318 39.000 0.108 0.000 1.460 55 F HN -0.008 nan 8.300 nan 0.000 0.537 56 E N 4.904 125.185 120.200 0.135 0.000 1.858 56 E HA 0.191 4.536 4.350 -0.008 0.000 0.278 56 E C 0.142 176.803 176.600 0.102 0.000 1.172 56 E CA 0.042 56.506 56.400 0.107 0.000 1.127 56 E CB -0.002 29.734 29.700 0.059 0.000 1.084 56 E HN 0.635 nan 8.360 nan 0.000 0.455 57 M N -0.395 119.290 119.600 0.141 0.000 3.012 57 M HA 0.327 4.802 4.480 -0.008 0.000 0.272 57 M C -1.633 174.753 176.300 0.143 0.000 1.187 57 M CA -1.254 54.118 55.300 0.121 0.000 0.813 57 M CB 1.485 34.155 32.600 0.116 0.000 1.626 57 M HN -0.010 nan 8.290 nan 0.000 0.507 58 N N 0.435 119.205 118.700 0.117 0.000 2.491 58 N HA 0.575 5.310 4.740 -0.008 0.000 0.279 58 N C 0.805 176.389 175.510 0.124 0.000 1.236 58 N CA -0.033 53.097 53.050 0.133 0.000 0.982 58 N CB 0.165 38.715 38.487 0.106 0.000 1.194 58 N HN 0.876 nan 8.380 nan 0.000 0.582 59 G N -0.225 108.658 108.800 0.139 0.000 2.440 59 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.218 59 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.218 59 G C 1.255 176.102 174.900 -0.088 0.000 1.154 59 G CA 0.749 45.862 45.100 0.021 0.000 0.767 59 G HN 0.637 nan 8.290 nan 0.000 0.552 60 K N 0.244 120.596 120.400 -0.081 0.000 2.044 60 K HA -0.078 4.237 4.320 -0.008 0.000 0.210 60 K C 2.902 179.477 176.600 -0.041 0.000 1.049 60 K CA 1.287 57.517 56.287 -0.094 0.000 0.927 60 K CB -0.211 32.244 32.500 -0.075 0.000 0.713 60 K HN 0.300 nan 8.250 nan 0.000 0.443 61 A N 0.666 123.488 122.820 0.004 0.000 1.930 61 A HA -0.085 4.230 4.320 -0.008 0.000 0.215 61 A C 1.957 179.572 177.584 0.051 0.000 1.176 61 A CA 0.700 52.752 52.037 0.026 0.000 0.632 61 A CB -0.390 18.634 19.000 0.041 0.000 0.819 61 A HN 0.238 nan 8.150 nan 0.000 0.445 62 L N -0.036 121.229 121.223 0.070 0.000 2.129 62 L HA -0.145 4.191 4.340 -0.008 0.000 0.212 62 L C 2.124 179.068 176.870 0.123 0.000 1.087 62 L CA 1.560 56.467 54.840 0.111 0.000 0.757 62 L CB -0.332 41.787 42.059 0.100 0.000 0.896 62 L HN 0.420 nan 8.230 nan 0.000 0.434 63 L N -1.673 119.569 121.223 0.030 0.000 2.376 63 L HA -0.148 4.187 4.340 -0.008 0.000 0.219 63 L C 2.115 179.025 176.870 0.066 0.000 1.133 63 L CA 0.477 55.325 54.840 0.013 0.000 0.816 63 L CB -0.318 41.686 42.059 -0.092 0.000 0.933 63 L HN 0.313 nan 8.230 nan 0.000 0.449 64 L N -0.628 120.637 121.223 0.069 0.000 2.270 64 L HA 0.023 4.358 4.340 -0.008 0.000 0.210 64 L C 0.993 177.931 176.870 0.112 0.000 1.104 64 L CA 0.013 54.894 54.840 0.067 0.000 0.804 64 L CB -0.017 42.061 42.059 0.032 0.000 0.937 64 L HN 0.149 nan 8.230 nan 0.000 0.450 65 L N 0.514 121.830 121.223 0.155 0.000 2.485 65 L HA 0.041 4.377 4.340 -0.008 0.000 0.275 65 L C 0.908 177.976 176.870 0.330 0.000 1.207 65 L CA -0.099 54.850 54.840 0.181 0.000 0.855 65 L CB 0.319 42.435 42.059 0.095 0.000 1.114 65 L HN 0.215 nan 8.230 nan 0.000 0.485 66 T N -1.189 113.499 114.554 0.224 0.000 2.862 66 T HA 0.182 4.527 4.350 -0.008 0.000 0.276 66 T C 0.896 175.647 174.700 0.086 0.000 0.974 66 T CA -0.803 61.395 62.100 0.163 0.000 0.966 66 T CB 1.508 70.404 68.868 0.046 0.000 1.072 66 T HN 0.613 nan 8.240 nan 0.000 0.538 67 K N 0.071 120.202 120.400 -0.448 0.000 2.057 67 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 67 K C 2.274 178.803 176.600 -0.119 0.000 1.049 67 K CA 1.575 57.424 56.287 -0.729 0.000 0.931 67 K CB -0.214 31.744 32.500 -0.904 0.000 0.714 67 K HN 0.805 nan 8.250 nan 0.000 0.440 68 E N 0.512 120.676 120.200 -0.061 0.000 2.097 68 E HA -0.259 4.086 4.350 -0.008 0.000 0.196 68 E C 1.255 177.933 176.600 0.131 0.000 1.000 68 E CA 1.726 58.151 56.400 0.041 0.000 0.804 68 E CB -0.009 29.706 29.700 0.024 0.000 0.740 68 E HN 0.345 nan 8.360 nan 0.000 0.454 69 D N -0.292 120.179 120.400 0.119 0.000 2.084 69 D HA -0.142 4.493 4.640 -0.008 0.000 0.194 69 D C 1.846 178.251 176.300 0.174 0.000 0.990 69 D CA 0.891 54.951 54.000 0.100 0.000 0.826 69 D CB -0.607 40.210 40.800 0.028 0.000 0.971 69 D HN 0.206 nan 8.370 nan 0.000 0.453 70 F N 1.382 121.454 119.950 0.203 0.000 2.120 70 F HA -0.171 4.350 4.527 -0.010 0.000 0.300 70 F C 2.576 178.512 175.800 0.227 0.000 1.095 70 F CA 1.323 59.523 58.000 0.335 0.000 1.249 70 F CB -0.114 39.101 39.000 0.358 0.000 0.995 70 F HN -0.138 nan 8.300 nan 0.000 0.480 71 R N -1.681 119.012 120.500 0.322 0.000 2.189 71 R HA -0.186 4.149 4.340 -0.008 0.000 0.223 71 R C 1.923 178.285 176.300 0.104 0.000 1.092 71 R CA 1.112 57.313 56.100 0.168 0.000 0.989 71 R CB -0.536 29.820 30.300 0.094 0.000 0.876 71 R HN 0.345 nan 8.270 nan 0.000 0.457 72 Y N 0.949 121.263 120.300 0.023 0.000 2.243 72 Y HA -0.091 4.454 4.550 -0.009 0.000 0.293 72 Y C 2.238 178.103 175.900 -0.058 0.000 1.124 72 Y CA 1.417 59.499 58.100 -0.031 0.000 1.159 72 Y CB 0.204 38.634 38.460 -0.050 0.000 1.008 72 Y HN -0.142 nan 8.280 nan 0.000 0.527 73 R N -0.951 119.596 120.500 0.077 0.000 2.090 73 R HA 0.060 4.395 4.340 -0.008 0.000 0.228 73 R C 0.084 176.392 176.300 0.013 0.000 1.110 73 R CA 1.134 57.185 56.100 -0.082 0.000 0.973 73 R CB -0.026 29.982 30.300 -0.487 0.000 0.869 73 R HN -0.013 nan 8.270 nan 0.000 0.440 74 S N -0.003 115.765 115.700 0.113 0.000 2.789 74 S HA 0.242 4.707 4.470 -0.008 0.000 0.286 74 S C -2.245 172.376 174.600 0.034 0.000 1.153 74 S CA -1.153 57.120 58.200 0.122 0.000 1.084 74 S CB 2.138 65.487 63.200 0.249 0.000 1.036 74 S HN -0.103 nan 8.310 nan 0.000 0.484 75 P HA -0.125 nan 4.420 nan 0.000 0.216 75 P C 1.034 178.158 177.300 -0.292 0.000 1.150 75 P CA 1.326 64.249 63.100 -0.294 0.000 0.837 75 P CB 0.113 31.488 31.700 -0.542 0.000 0.786 76 H N -1.765 117.325 119.070 0.032 0.000 2.361 76 H HA 0.207 4.758 4.556 -0.008 0.000 0.308 76 H C 1.939 177.288 175.328 0.035 0.000 1.053 76 H CA 1.339 57.402 56.048 0.025 0.000 1.377 76 H CB -0.553 29.218 29.762 0.015 0.000 1.434 76 H HN 0.075 nan 8.280 nan 0.000 0.548 77 S N 0.598 116.408 115.700 0.182 0.000 2.406 77 S HA -0.012 4.454 4.470 -0.008 0.000 0.224 77 S C 2.336 177.012 174.600 0.127 0.000 1.030 77 S CA 0.532 58.804 58.200 0.119 0.000 0.958 77 S CB -0.514 62.755 63.200 0.115 0.000 0.811 77 S HN 0.597 nan 8.310 nan 0.000 0.489 78 G N 3.559 112.472 108.800 0.188 0.000 3.364 78 G HA2 -0.494 3.461 3.960 -0.008 0.000 0.282 78 G HA3 -0.494 3.461 3.960 -0.008 0.000 0.282 78 G C 1.012 176.041 174.900 0.214 0.000 1.007 78 G CA 2.137 47.396 45.100 0.264 0.000 0.817 78 G HN 0.711 nan 8.290 nan 0.000 1.152 79 D N 0.151 120.616 120.400 0.109 0.000 2.264 79 D HA -0.008 4.627 4.640 -0.008 0.000 0.208 79 D C 2.322 178.644 176.300 0.038 0.000 0.966 79 D CA 1.405 55.442 54.000 0.062 0.000 0.864 79 D CB -0.498 40.318 40.800 0.026 0.000 0.933 79 D HN 0.333 nan 8.370 nan 0.000 0.499 80 V N 0.549 120.463 119.914 -0.000 0.000 2.379 80 V HA -0.147 3.968 4.120 -0.008 0.000 0.245 80 V C 2.692 178.706 176.094 -0.133 0.000 1.044 80 V CA 1.116 63.362 62.300 -0.089 0.000 1.036 80 V CB -0.576 31.176 31.823 -0.119 0.000 0.664 80 V HN 0.251 nan 8.190 nan 0.000 0.453 81 L N -1.255 119.927 121.223 -0.068 0.000 2.131 81 L HA -0.209 4.126 4.340 -0.008 0.000 0.210 81 L C 2.465 179.274 176.870 -0.100 0.000 1.092 81 L CA 1.867 56.680 54.840 -0.045 0.000 0.759 81 L CB -0.619 41.504 42.059 0.107 0.000 0.903 81 L HN 0.405 nan 8.230 nan 0.000 0.435 82 Y N 0.924 120.919 120.300 -0.507 0.000 2.133 82 Y HA -0.226 4.319 4.550 -0.009 0.000 0.287 82 Y C 2.661 178.382 175.900 -0.297 0.000 1.134 82 Y CA 1.560 59.209 58.100 -0.751 0.000 1.133 82 Y CB 0.063 38.145 38.460 -0.631 0.000 0.987 82 Y HN 0.075 nan 8.280 nan 0.000 0.502 83 E N 0.159 120.296 120.200 -0.105 0.000 2.153 83 E HA -0.185 4.160 4.350 -0.008 0.000 0.194 83 E C 2.183 178.727 176.600 -0.093 0.000 0.988 83 E CA 1.070 57.406 56.400 -0.108 0.000 0.811 83 E CB -0.655 29.025 29.700 -0.033 0.000 0.746 83 E HN 0.489 nan 8.360 nan 0.000 0.466 84 L N 0.831 122.008 121.223 -0.077 0.000 2.012 84 L HA -0.157 4.178 4.340 -0.008 0.000 0.210 84 L C 2.275 179.272 176.870 0.211 0.000 1.073 84 L CA 1.385 56.258 54.840 0.055 0.000 0.748 84 L CB -0.758 41.319 42.059 0.031 0.000 0.891 84 L HN 0.121 nan 8.230 nan 0.000 0.431 85 L N -0.557 120.743 121.223 0.130 0.000 2.017 85 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 85 L C 2.520 179.276 176.870 -0.191 0.000 1.073 85 L CA 1.690 56.485 54.840 -0.075 0.000 0.745 85 L CB -0.853 41.063 42.059 -0.238 0.000 0.894 85 L HN 0.371 nan 8.230 nan 0.000 0.432 86 Q N -0.916 118.713 119.800 -0.285 0.000 2.096 86 Q HA -0.298 4.037 4.340 -0.008 0.000 0.204 86 Q C 2.290 178.228 176.000 -0.103 0.000 0.982 86 Q CA 2.196 57.848 55.803 -0.252 0.000 0.850 86 Q CB -0.872 27.686 28.738 -0.300 0.000 0.901 86 Q HN 0.747 nan 8.270 nan 0.000 0.422 87 H N 0.290 119.299 119.070 -0.102 0.000 2.387 87 H HA -0.019 4.531 4.556 -0.009 0.000 0.299 87 H C 1.939 177.261 175.328 -0.011 0.000 1.090 87 H CA 1.427 57.455 56.048 -0.033 0.000 1.332 87 H CB -0.078 29.689 29.762 0.008 0.000 1.386 87 H HN 0.156 nan 8.280 nan 0.000 0.516 88 I N -0.194 120.398 120.570 0.036 0.000 2.233 88 I HA -0.232 3.933 4.170 -0.008 0.000 0.243 88 I C 2.126 178.154 176.117 -0.147 0.000 1.093 88 I CA 0.839 62.129 61.300 -0.016 0.000 1.380 88 I CB -0.176 37.855 38.000 0.051 0.000 1.067 88 I HN 0.272 nan 8.210 nan 0.000 0.413 89 L N 0.639 121.749 121.223 -0.188 0.000 2.079 89 L HA -0.206 4.130 4.340 -0.008 0.000 0.210 89 L C 2.544 179.315 176.870 -0.165 0.000 1.081 89 L CA 1.264 55.983 54.840 -0.202 0.000 0.752 89 L CB -0.693 41.240 42.059 -0.211 0.000 0.896 89 L HN 0.251 nan 8.230 nan 0.000 0.433 90 A N -1.281 121.436 122.820 -0.173 0.000 2.239 90 A HA -0.051 4.264 4.320 -0.008 0.000 0.209 90 A C 1.747 179.230 177.584 -0.167 0.000 1.171 90 A CA 0.431 52.372 52.037 -0.160 0.000 0.768 90 A CB -0.168 18.737 19.000 -0.158 0.000 0.790 90 A HN 0.360 nan 8.150 nan 0.000 0.478 91 Q N -0.330 119.367 119.800 -0.172 0.000 1.893 91 Q HA 0.363 4.698 4.340 -0.008 0.000 0.752 91 Q C 1.137 177.086 176.000 -0.085 0.000 0.969 91 Q CA 0.737 56.461 55.803 -0.131 0.000 0.742 91 Q CB -0.690 27.987 28.738 -0.101 0.000 3.246 91 Q HN 1.036 nan 8.270 nan 0.000 0.230 92 A N 0.000 122.783 122.820 -0.062 0.000 2.254 92 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 92 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 92 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486