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 2qyc_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTXFLHVVX XEFDDGIDAG FFRTVDEYVA RXKREcDGLL LYHFGENVAA DATA SEQUENCE RSQGYTHATS SAFVDAAAHD AYQVcPAHVA XKAFXGPRIK RVVVYDGEVP DATA SEQUENCE AI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.121 45.100 0.034 0.000 0.502 5 L N 5.941 127.037 121.223 -0.212 0.000 2.334 5 L HA 0.590 4.932 4.340 0.004 0.000 0.277 5 L C -1.275 175.507 176.870 -0.147 0.000 1.075 5 L CA -0.222 54.568 54.840 -0.084 0.000 0.804 5 L CB 1.012 43.058 42.059 -0.021 0.000 1.174 5 L HN 0.675 nan 8.230 nan 0.000 0.438 6 H N 3.548 122.589 119.070 -0.048 0.000 3.108 6 H HA 0.632 5.191 4.556 0.004 0.000 0.329 6 H C -1.911 173.432 175.328 0.026 0.000 0.978 6 H CA -0.618 55.422 56.048 -0.013 0.000 1.413 6 H CB 1.225 31.093 29.762 0.177 0.000 1.670 6 H HN 0.355 nan 8.280 nan 0.000 0.512 7 V N 6.477 126.267 119.914 -0.207 0.000 2.444 7 V HA 0.497 4.620 4.120 0.004 0.000 0.294 7 V C -0.267 175.692 176.094 -0.226 0.000 1.022 7 V CA -0.667 61.525 62.300 -0.179 0.000 0.850 7 V CB 1.360 33.166 31.823 -0.027 0.000 0.992 7 V HN 0.607 nan 8.190 nan 0.000 0.426 12 F N 1.429 121.459 119.950 0.132 0.000 2.440 12 F HA 0.362 4.892 4.527 0.005 0.000 0.328 12 F C 0.919 176.696 175.800 -0.040 0.000 1.070 12 F CA -0.499 57.516 58.000 0.025 0.000 1.011 12 F CB 0.705 39.704 39.000 -0.002 0.000 1.226 12 F HN 0.310 nan 8.300 nan 0.000 0.491 13 D N 0.947 121.400 120.400 0.088 0.000 2.419 13 D HA -0.037 4.606 4.640 0.004 0.000 0.236 13 D C 0.680 176.970 176.300 -0.017 0.000 1.165 13 D CA 0.379 54.373 54.000 -0.009 0.000 0.882 13 D CB 0.608 41.361 40.800 -0.079 0.000 1.201 13 D HN 0.453 nan 8.370 nan 0.000 0.443 14 D N 0.861 121.252 120.400 -0.015 0.000 2.219 14 D HA -0.057 4.586 4.640 0.004 0.000 0.205 14 D C 1.788 178.066 176.300 -0.036 0.000 0.970 14 D CA 0.852 54.849 54.000 -0.005 0.000 0.851 14 D CB -0.071 40.728 40.800 -0.002 0.000 0.943 14 D HN 0.546 nan 8.370 nan 0.000 0.488 15 G N 0.761 109.519 108.800 -0.070 0.000 3.181 15 G HA2 0.136 4.098 3.960 0.004 0.000 0.219 15 G HA3 0.136 4.098 3.960 0.004 0.000 0.219 15 G C 0.857 175.671 174.900 -0.144 0.000 1.182 15 G CA -0.332 44.717 45.100 -0.084 0.000 0.791 15 G HN 0.334 nan 8.290 nan 0.000 0.537 16 I N -1.440 118.988 120.570 -0.237 0.000 2.880 16 I HA 0.135 4.307 4.170 0.004 0.000 0.296 16 I C -0.642 175.347 176.117 -0.214 0.000 1.220 16 I CA -0.633 60.422 61.300 -0.409 0.000 1.435 16 I CB 0.517 38.028 38.000 -0.815 0.000 1.339 16 I HN -0.192 nan 8.210 nan 0.000 0.583 17 D N 4.068 124.378 120.400 -0.150 0.000 2.358 17 D HA 0.243 4.885 4.640 0.004 0.000 0.244 17 D C 1.111 177.422 176.300 0.019 0.000 1.163 17 D CA 0.236 54.219 54.000 -0.028 0.000 0.945 17 D CB 1.373 42.187 40.800 0.024 0.000 1.152 17 D HN 0.744 nan 8.370 nan 0.000 0.451 18 A N 1.183 124.028 122.820 0.041 0.000 1.917 18 A HA -0.108 4.214 4.320 0.004 0.000 0.219 18 A C 1.813 179.453 177.584 0.094 0.000 1.182 18 A CA 2.076 54.154 52.037 0.069 0.000 0.633 18 A CB -0.805 18.230 19.000 0.058 0.000 0.819 18 A HN 0.585 nan 8.150 nan 0.000 0.448 19 G N -2.407 106.444 108.800 0.085 0.000 3.314 19 G HA2 0.220 4.182 3.960 0.004 0.000 0.238 19 G HA3 0.220 4.182 3.960 0.004 0.000 0.238 19 G C 0.893 175.843 174.900 0.082 0.000 1.184 19 G CA 0.397 45.547 45.100 0.085 0.000 0.806 19 G HN 0.393 nan 8.290 nan 0.000 0.536 20 F N 1.358 121.240 119.950 -0.112 0.000 2.087 20 F HA -0.179 4.350 4.527 0.004 0.000 0.299 20 F C 1.911 177.571 175.800 -0.233 0.000 1.100 20 F CA 1.567 59.430 58.000 -0.227 0.000 1.226 20 F CB -0.172 38.493 39.000 -0.558 0.000 0.983 20 F HN 0.189 nan 8.300 nan 0.000 0.479 21 F N 0.157 120.026 119.950 -0.136 0.000 2.325 21 F HA 0.002 4.531 4.527 0.004 0.000 0.299 21 F C 2.629 178.352 175.800 -0.128 0.000 1.090 21 F CA 1.297 59.171 58.000 -0.211 0.000 1.392 21 F CB -0.923 38.102 39.000 0.041 0.000 1.053 21 F HN -0.073 nan 8.300 nan 0.000 0.521 22 R N 0.015 120.560 120.500 0.075 0.000 2.092 22 R HA -0.115 4.228 4.340 0.004 0.000 0.231 22 R C 1.936 178.191 176.300 -0.075 0.000 1.119 22 R CA 1.819 57.933 56.100 0.023 0.000 0.970 22 R CB -0.430 29.887 30.300 0.028 0.000 0.864 22 R HN 0.176 nan 8.270 nan 0.000 0.440 23 T N 0.553 115.024 114.554 -0.138 0.000 2.746 23 T HA -0.096 4.256 4.350 0.004 0.000 0.267 23 T C 1.878 176.449 174.700 -0.216 0.000 1.039 23 T CA 1.355 63.299 62.100 -0.260 0.000 1.142 23 T CB -0.189 68.483 68.868 -0.328 0.000 0.866 23 T HN 0.020 nan 8.240 nan 0.000 0.444 24 V N 2.210 122.004 119.914 -0.200 0.000 2.282 24 V HA -0.236 3.886 4.120 0.004 0.000 0.249 24 V C 2.397 178.435 176.094 -0.093 0.000 1.057 24 V CA 1.977 64.165 62.300 -0.186 0.000 1.032 24 V CB -0.639 30.844 31.823 -0.567 0.000 0.645 24 V HN 0.405 nan 8.190 nan 0.000 0.447 25 D N -0.509 119.856 120.400 -0.058 0.000 2.144 25 D HA -0.141 4.502 4.640 0.004 0.000 0.199 25 D C 2.263 178.549 176.300 -0.023 0.000 0.984 25 D CA 1.175 55.185 54.000 0.018 0.000 0.834 25 D CB -0.151 40.684 40.800 0.059 0.000 0.955 25 D HN 0.593 nan 8.370 nan 0.000 0.465 26 E N -0.563 119.575 120.200 -0.103 0.000 2.031 26 E HA -0.179 4.174 4.350 0.004 0.000 0.193 26 E C 2.051 178.529 176.600 -0.204 0.000 0.994 26 E CA 0.749 57.036 56.400 -0.188 0.000 0.800 26 E CB -0.204 29.309 29.700 -0.313 0.000 0.752 26 E HN 0.373 nan 8.360 nan 0.000 0.447 27 Y N 0.496 120.698 120.300 -0.163 0.000 2.165 27 Y HA -0.230 4.323 4.550 0.004 0.000 0.286 27 Y C 2.355 178.213 175.900 -0.071 0.000 1.155 27 Y CA 0.870 58.895 58.100 -0.125 0.000 1.164 27 Y CB -0.519 37.865 38.460 -0.128 0.000 0.978 27 Y HN -0.092 nan 8.280 nan 0.000 0.513 28 V N -0.422 119.546 119.914 0.091 0.000 2.343 28 V HA -0.331 3.791 4.120 0.004 0.000 0.247 28 V C 2.494 178.593 176.094 0.008 0.000 1.051 28 V CA 1.652 63.980 62.300 0.047 0.000 1.036 28 V CB -1.356 30.544 31.823 0.128 0.000 0.654 28 V HN 0.467 nan 8.190 nan 0.000 0.451 29 A N -0.093 122.735 122.820 0.014 0.000 1.883 29 A HA -0.149 4.174 4.320 0.004 0.000 0.217 29 A C 1.723 179.299 177.584 -0.012 0.000 1.186 29 A CA 1.068 53.107 52.037 0.004 0.000 0.624 29 A CB -0.376 18.621 19.000 -0.006 0.000 0.822 29 A HN 0.523 nan 8.150 nan 0.000 0.444 33 R N 1.293 121.803 120.500 0.016 0.000 2.115 33 R HA 0.021 4.364 4.340 0.004 0.000 0.226 33 R C 1.301 177.614 176.300 0.022 0.000 1.100 33 R CA 1.083 57.193 56.100 0.016 0.000 0.980 33 R CB 0.154 30.457 30.300 0.005 0.000 0.875 33 R HN 0.117 nan 8.270 nan 0.000 0.445 34 E N -0.620 119.597 120.200 0.028 0.000 2.372 34 E HA 0.075 4.428 4.350 0.004 0.000 0.201 34 E C 0.335 176.965 176.600 0.049 0.000 0.938 34 E CA 0.273 56.692 56.400 0.031 0.000 0.944 34 E CB 0.518 30.233 29.700 0.025 0.000 0.937 34 E HN 0.153 nan 8.360 nan 0.000 0.495 35 c N 2.512 121.156 118.600 0.073 0.000 2.358 35 c HA 0.476 5.048 4.570 0.004 0.000 0.342 35 c C 0.295 174.461 174.090 0.127 0.000 1.234 35 c CA -1.158 55.239 56.329 0.114 0.000 1.969 35 c CB 1.029 43.648 42.510 0.183 0.000 2.346 35 c HN 0.176 nan 8.230 nan 0.000 0.525 36 D N 0.294 120.773 120.400 0.132 0.000 2.326 36 D HA 0.506 5.149 4.640 0.004 0.000 0.251 36 D C 0.858 177.260 176.300 0.170 0.000 1.023 36 D CA 0.508 54.579 54.000 0.118 0.000 0.966 36 D CB 1.522 42.370 40.800 0.081 0.000 1.156 36 D HN 1.016 nan 8.370 nan 0.000 0.494 37 G N 0.444 109.329 108.800 0.141 0.000 2.143 37 G HA2 -0.255 3.708 3.960 0.004 0.000 0.248 37 G HA3 -0.255 3.708 3.960 0.004 0.000 0.248 37 G C 0.084 175.106 174.900 0.203 0.000 0.991 37 G CA -0.192 45.011 45.100 0.172 0.000 0.689 37 G HN 0.390 nan 8.290 nan 0.000 0.522 38 L N 0.264 121.552 121.223 0.108 0.000 2.319 38 L HA 0.436 4.778 4.340 0.004 0.000 0.280 38 L C 1.806 178.637 176.870 -0.064 0.000 1.099 38 L CA -0.639 54.156 54.840 -0.076 0.000 0.828 38 L CB 1.058 43.093 42.059 -0.040 0.000 1.150 38 L HN 0.119 nan 8.230 nan 0.000 0.442 39 L N 4.408 125.553 121.223 -0.130 0.000 2.354 39 L HA 0.211 4.554 4.340 0.004 0.000 0.212 39 L C -0.095 176.738 176.870 -0.062 0.000 1.091 39 L CA 0.390 55.192 54.840 -0.063 0.000 0.828 39 L CB 0.395 42.428 42.059 -0.044 0.000 0.973 39 L HN 0.446 nan 8.230 nan 0.000 0.461 40 L N -1.419 119.739 121.223 -0.109 0.000 2.506 40 L HA 0.495 4.837 4.340 0.004 0.000 0.257 40 L C -1.994 174.865 176.870 -0.019 0.000 0.964 40 L CA -0.479 54.333 54.840 -0.047 0.000 0.836 40 L CB 2.131 44.149 42.059 -0.068 0.000 1.384 40 L HN -0.091 nan 8.230 nan 0.000 0.410 41 Y N 3.416 123.703 120.300 -0.021 0.000 2.348 41 Y HA 0.596 5.148 4.550 0.004 0.000 0.321 41 Y C -1.691 174.308 175.900 0.165 0.000 1.163 41 Y CA -0.446 57.676 58.100 0.036 0.000 1.070 41 Y CB 1.108 39.589 38.460 0.036 0.000 1.250 41 Y HN 0.905 nan 8.280 nan 0.000 0.425 42 H N 5.494 124.460 119.070 -0.174 0.000 2.865 42 H HA 0.480 5.038 4.556 0.004 0.000 0.362 42 H C -2.179 173.191 175.328 0.070 0.000 1.114 42 H CA -0.991 55.084 56.048 0.046 0.000 1.208 42 H CB 1.377 31.135 29.762 -0.007 0.000 1.727 42 H HN 0.557 nan 8.280 nan 0.000 0.534 43 F N 4.613 124.304 119.950 -0.433 0.000 2.426 43 F HA 0.707 5.236 4.527 0.004 0.000 0.348 43 F C -0.212 175.330 175.800 -0.429 0.000 1.124 43 F CA 0.254 58.119 58.000 -0.225 0.000 1.008 43 F CB 1.014 40.039 39.000 0.042 0.000 1.139 43 F HN 0.682 nan 8.300 nan 0.000 0.452 44 G N 4.288 112.613 108.800 -0.793 0.000 2.645 44 G HA2 0.240 4.203 3.960 0.004 0.000 0.292 44 G HA3 0.240 4.203 3.960 0.004 0.000 0.292 44 G C -1.883 172.767 174.900 -0.418 0.000 1.415 44 G CA -0.913 43.885 45.100 -0.503 0.000 0.785 44 G HN 0.638 nan 8.290 nan 0.000 0.483 45 E N -0.049 119.938 120.200 -0.356 0.000 2.373 45 E HA 0.127 4.480 4.350 0.004 0.000 0.267 45 E C -0.286 176.140 176.600 -0.291 0.000 1.032 45 E CA -0.403 55.692 56.400 -0.508 0.000 0.889 45 E CB 0.546 30.002 29.700 -0.407 0.000 0.984 45 E HN 0.352 nan 8.360 nan 0.000 0.425 46 N N 3.064 121.596 118.700 -0.280 0.000 2.422 46 N HA 0.009 4.751 4.740 0.004 0.000 0.264 46 N C 0.128 175.567 175.510 -0.119 0.000 1.063 46 N CA -0.211 52.755 53.050 -0.140 0.000 0.959 46 N CB 1.476 39.916 38.487 -0.077 0.000 1.087 46 N HN 0.330 nan 8.380 nan 0.000 0.483 47 V N 1.337 121.197 119.914 -0.089 0.000 3.621 47 V HA 0.519 4.641 4.120 0.004 0.000 0.285 47 V C 0.812 176.875 176.094 -0.052 0.000 1.346 47 V CA -0.237 62.020 62.300 -0.072 0.000 1.104 47 V CB -0.742 31.041 31.823 -0.066 0.000 0.913 47 V HN 0.605 nan 8.190 nan 0.000 0.432 48 A N 0.467 123.259 122.820 -0.046 0.000 2.425 48 A HA 0.742 5.064 4.320 0.004 0.000 0.249 48 A C 1.644 179.213 177.584 -0.024 0.000 1.084 48 A CA 0.426 52.442 52.037 -0.034 0.000 0.781 48 A CB 0.820 19.801 19.000 -0.032 0.000 1.019 48 A HN 0.981 nan 8.150 nan 0.000 0.490 49 A N 2.145 124.952 122.820 -0.022 0.000 1.968 49 A HA -0.034 4.288 4.320 0.004 0.000 0.217 49 A C 1.641 179.220 177.584 -0.009 0.000 1.169 49 A CA 0.993 53.021 52.037 -0.016 0.000 0.638 49 A CB -0.169 18.821 19.000 -0.016 0.000 0.812 49 A HN 0.769 nan 8.150 nan 0.000 0.446 50 R N 0.644 121.140 120.500 -0.007 0.000 4.031 50 R HA 0.111 4.454 4.340 0.004 0.000 0.269 50 R C 1.237 177.551 176.300 0.024 0.000 1.668 50 R CA 0.488 56.590 56.100 0.003 0.000 1.432 50 R CB -0.054 30.243 30.300 -0.004 0.000 1.374 50 R HN 0.633 nan 8.270 nan 0.000 0.681 51 S N 0.082 115.801 115.700 0.031 0.000 2.496 51 S HA -0.114 4.358 4.470 0.004 0.000 0.224 51 S C 0.714 175.399 174.600 0.142 0.000 0.996 51 S CA -0.023 58.220 58.200 0.072 0.000 0.927 51 S CB 0.238 63.464 63.200 0.044 0.000 0.774 51 S HN 0.372 nan 8.310 nan 0.000 0.524 52 Q N 0.047 119.890 119.800 0.072 0.000 2.481 52 Q HA -0.204 4.139 4.340 0.004 0.000 0.272 52 Q C 1.007 176.951 176.000 -0.093 0.000 1.157 52 Q CA 1.014 56.839 55.803 0.037 0.000 0.935 52 Q CB -2.768 26.043 28.738 0.120 0.000 1.338 52 Q HN 1.442 nan 8.270 nan 0.000 0.494 53 G N -1.433 107.324 108.800 -0.071 0.000 2.159 53 G HA2 -0.363 3.599 3.960 0.004 0.000 0.256 53 G HA3 -0.363 3.599 3.960 0.004 0.000 0.256 53 G C -0.282 174.500 174.900 -0.197 0.000 0.977 53 G CA 0.313 45.328 45.100 -0.142 0.000 0.652 53 G HN 0.360 nan 8.290 nan 0.000 0.531 54 Y N 1.894 122.187 120.300 -0.011 0.000 2.600 54 Y HA 0.395 4.948 4.550 0.004 0.000 0.351 54 Y C 2.090 177.983 175.900 -0.012 0.000 1.042 54 Y CA 0.411 58.502 58.100 -0.016 0.000 1.333 54 Y CB 0.805 39.252 38.460 -0.022 0.000 1.172 54 Y HN 0.238 nan 8.280 nan 0.000 0.517 55 T N -1.592 113.047 114.554 0.141 0.000 3.055 55 T HA 0.052 4.405 4.350 0.004 0.000 0.265 55 T C 0.172 174.790 174.700 -0.138 0.000 1.111 55 T CA 0.897 63.033 62.100 0.059 0.000 1.118 55 T CB -0.219 68.772 68.868 0.204 0.000 0.909 55 T HN 0.508 nan 8.240 nan 0.000 0.501 56 H N -0.172 118.945 119.070 0.077 0.000 2.980 56 H HA 0.785 5.343 4.556 0.004 0.000 0.367 56 H C -0.826 174.518 175.328 0.026 0.000 1.206 56 H CA -0.404 55.653 56.048 0.015 0.000 1.126 56 H CB 2.002 31.882 29.762 0.197 0.000 1.838 56 H HN 0.385 nan 8.280 nan 0.000 0.552 57 A N 0.523 123.384 122.820 0.069 0.000 2.539 57 A HA 0.616 4.939 4.320 0.004 0.000 0.296 57 A C -0.695 176.963 177.584 0.123 0.000 1.073 57 A CA -0.601 51.489 52.037 0.090 0.000 0.700 57 A CB 1.054 20.053 19.000 -0.002 0.000 1.296 57 A HN 0.732 nan 8.150 nan 0.000 0.405 58 T N -0.062 114.595 114.554 0.171 0.000 2.799 58 T HA 0.643 4.995 4.350 0.004 0.000 0.286 58 T C 0.078 174.701 174.700 -0.129 0.000 0.973 58 T CA 0.048 62.177 62.100 0.048 0.000 1.035 58 T CB 0.793 69.737 68.868 0.126 0.000 0.932 58 T HN 1.514 nan 8.240 nan 0.000 0.469 59 S N 1.878 117.456 115.700 -0.203 0.000 2.500 59 S HA 0.830 5.302 4.470 0.004 0.000 0.301 59 S C -0.492 173.942 174.600 -0.277 0.000 1.092 59 S CA -0.749 57.346 58.200 -0.174 0.000 1.030 59 S CB 1.460 64.613 63.200 -0.078 0.000 1.031 59 S HN 1.438 nan 8.310 nan 0.000 0.483 60 S N 0.799 116.378 115.700 -0.201 0.000 2.547 60 S HA 0.884 5.357 4.470 0.004 0.000 0.270 60 S C -1.006 173.478 174.600 -0.193 0.000 1.150 60 S CA -0.744 57.304 58.200 -0.254 0.000 0.850 60 S CB 1.136 64.186 63.200 -0.250 0.000 1.118 60 S HN 1.951 nan 8.310 nan 0.000 0.461 61 A N 1.391 123.988 122.820 -0.372 0.000 2.455 61 A HA 0.854 5.176 4.320 0.004 0.000 0.300 61 A C -1.482 175.812 177.584 -0.482 0.000 1.040 61 A CA -0.707 51.196 52.037 -0.223 0.000 0.697 61 A CB 0.760 19.710 19.000 -0.082 0.000 1.265 61 A HN 0.701 nan 8.150 nan 0.000 0.407 62 F N 1.031 121.052 119.950 0.119 0.000 2.575 62 F HA 0.468 4.998 4.527 0.004 0.000 0.330 62 F C 1.484 177.343 175.800 0.097 0.000 1.056 62 F CA -0.599 57.457 58.000 0.093 0.000 0.964 62 F CB 1.751 40.799 39.000 0.079 0.000 1.258 62 F HN 0.280 nan 8.300 nan 0.000 0.484 63 V N 0.224 120.290 119.914 0.252 0.000 2.392 63 V HA -0.172 3.950 4.120 0.004 0.000 0.249 63 V C -0.113 176.079 176.094 0.164 0.000 1.059 63 V CA 2.238 64.634 62.300 0.160 0.000 1.051 63 V CB -1.039 30.853 31.823 0.114 0.000 0.658 63 V HN 0.917 nan 8.190 nan 0.000 0.455 64 D N -4.193 116.309 120.400 0.170 0.000 2.738 64 D HA 0.425 5.067 4.640 0.004 0.000 0.308 64 D C 0.496 176.770 176.300 -0.043 0.000 1.311 64 D CA 0.028 54.100 54.000 0.120 0.000 0.799 64 D CB 0.884 41.722 40.800 0.064 0.000 1.332 64 D HN -0.040 nan 8.370 nan 0.000 0.441 65 A N 0.075 122.804 122.820 -0.151 0.000 1.940 65 A HA 0.142 4.464 4.320 0.004 0.000 0.219 65 A C 2.150 179.503 177.584 -0.384 0.000 1.176 65 A CA 2.910 54.626 52.037 -0.534 0.000 0.631 65 A CB -1.358 17.459 19.000 -0.304 0.000 0.814 65 A HN 0.859 nan 8.150 nan 0.000 0.446 66 A N -0.227 122.473 122.820 -0.199 0.000 1.940 66 A HA 0.124 4.446 4.320 0.004 0.000 0.219 66 A C 2.466 179.946 177.584 -0.174 0.000 1.176 66 A CA 2.140 54.083 52.037 -0.157 0.000 0.631 66 A CB -0.888 18.063 19.000 -0.082 0.000 0.814 66 A HN 1.053 nan 8.150 nan 0.000 0.446 67 A N -1.383 121.351 122.820 -0.144 0.000 1.897 67 A HA -0.159 4.164 4.320 0.004 0.000 0.215 67 A C 2.105 179.486 177.584 -0.339 0.000 1.181 67 A CA 1.548 53.525 52.037 -0.099 0.000 0.620 67 A CB -0.930 18.122 19.000 0.088 0.000 0.821 67 A HN 0.779 nan 8.150 nan 0.000 0.443 68 H N 0.074 118.663 119.070 -0.801 0.000 2.352 68 H HA -0.158 4.400 4.556 0.004 0.000 0.299 68 H C 1.205 176.158 175.328 -0.624 0.000 1.097 68 H CA 1.821 57.108 56.048 -1.269 0.000 1.311 68 H CB -0.098 28.795 29.762 -1.448 0.000 1.377 68 H HN 0.377 nan 8.280 nan 0.000 0.504 69 D N 0.698 120.736 120.400 -0.603 0.000 2.149 69 D HA -0.120 4.522 4.640 0.004 0.000 0.198 69 D C 2.241 178.357 176.300 -0.306 0.000 0.990 69 D CA 1.306 55.043 54.000 -0.438 0.000 0.839 69 D CB -0.457 40.180 40.800 -0.272 0.000 0.948 69 D HN 0.523 nan 8.370 nan 0.000 0.460 70 A N 0.046 122.731 122.820 -0.225 0.000 1.929 70 A HA -0.167 4.155 4.320 0.004 0.000 0.216 70 A C 2.160 179.687 177.584 -0.094 0.000 1.176 70 A CA 1.126 53.089 52.037 -0.123 0.000 0.628 70 A CB -0.988 17.974 19.000 -0.064 0.000 0.816 70 A HN 0.372 nan 8.150 nan 0.000 0.444 71 Y N 0.851 120.991 120.300 -0.267 0.000 2.128 71 Y HA -0.286 4.266 4.550 0.003 0.000 0.284 71 Y C 2.371 178.133 175.900 -0.229 0.000 1.154 71 Y CA 2.332 60.299 58.100 -0.220 0.000 1.149 71 Y CB -0.478 37.821 38.460 -0.268 0.000 0.976 71 Y HN 0.421 nan 8.280 nan 0.000 0.505 72 Q N -0.306 119.229 119.800 -0.441 0.000 2.197 72 Q HA -0.168 4.175 4.340 0.004 0.000 0.207 72 Q C 1.999 177.933 176.000 -0.111 0.000 0.984 72 Q CA 2.279 57.880 55.803 -0.338 0.000 0.869 72 Q CB -0.321 28.234 28.738 -0.305 0.000 0.906 72 Q HN 0.615 nan 8.270 nan 0.000 0.426 73 V N -3.360 116.473 119.914 -0.134 0.000 3.483 73 V HA 0.211 4.334 4.120 0.004 0.000 0.301 73 V C 0.514 176.568 176.094 -0.067 0.000 1.389 73 V CA -0.733 61.516 62.300 -0.085 0.000 1.101 73 V CB -0.065 31.709 31.823 -0.082 0.000 0.971 73 V HN 0.242 nan 8.190 nan 0.000 0.434 74 c N 3.071 121.630 118.600 -0.069 0.000 2.651 74 c HA 0.384 4.957 4.570 0.004 0.000 0.410 74 c C -0.048 174.023 174.090 -0.032 0.000 1.372 74 c CA -0.475 55.835 56.329 -0.032 0.000 1.707 74 c CB 0.834 43.340 42.510 -0.006 0.000 2.501 74 c HN 0.479 nan 8.230 nan 0.000 0.598 75 P HA -0.116 nan 4.420 nan 0.000 0.216 75 P C 1.412 178.696 177.300 -0.026 0.000 1.153 75 P CA 2.419 65.500 63.100 -0.032 0.000 0.858 75 P CB 0.027 31.717 31.700 -0.017 0.000 0.789 76 A N -0.942 121.880 122.820 0.004 0.000 2.015 76 A HA -0.232 4.091 4.320 0.004 0.000 0.219 76 A C 2.228 179.826 177.584 0.023 0.000 1.163 76 A CA 1.886 53.941 52.037 0.030 0.000 0.646 76 A CB -1.644 17.381 19.000 0.043 0.000 0.806 76 A HN 0.257 nan 8.150 nan 0.000 0.448 77 H N -0.366 118.644 119.070 -0.099 0.000 2.363 77 H HA -0.026 4.532 4.556 0.004 0.000 0.301 77 H C 1.716 176.956 175.328 -0.145 0.000 1.074 77 H CA 1.883 57.822 56.048 -0.182 0.000 1.354 77 H CB -0.333 29.115 29.762 -0.523 0.000 1.397 77 H HN 0.084 nan 8.280 nan 0.000 0.516 78 V N 1.271 120.939 119.914 -0.411 0.000 2.343 78 V HA -0.142 3.980 4.120 0.004 0.000 0.247 78 V C 1.886 177.822 176.094 -0.264 0.000 1.051 78 V CA 1.036 63.112 62.300 -0.374 0.000 1.036 78 V CB -1.267 30.441 31.823 -0.191 0.000 0.654 78 V HN 0.687 nan 8.190 nan 0.000 0.451 82 A N 0.557 123.288 122.820 -0.149 0.000 1.933 82 A HA 0.335 4.657 4.320 0.004 0.000 0.218 82 A C 1.337 178.875 177.584 -0.076 0.000 1.175 82 A CA 1.521 53.499 52.037 -0.099 0.000 0.628 82 A CB -0.529 18.420 19.000 -0.085 0.000 0.814 82 A HN 0.987 nan 8.150 nan 0.000 0.444 86 P HA 0.121 nan 4.420 nan 0.000 0.231 86 P C 1.322 178.555 177.300 -0.112 0.000 1.158 86 P CA 0.765 63.813 63.100 -0.087 0.000 0.763 86 P CB 0.094 31.733 31.700 -0.101 0.000 0.805 87 R N -1.278 119.141 120.500 -0.135 0.000 2.334 87 R HA 0.266 4.609 4.340 0.004 0.000 0.212 87 R C 0.596 176.938 176.300 0.071 0.000 0.897 87 R CA -0.024 55.970 56.100 -0.176 0.000 1.056 87 R CB -0.238 29.756 30.300 -0.510 0.000 1.046 87 R HN 0.200 nan 8.270 nan 0.000 0.513 88 I N 0.999 121.629 120.570 0.101 0.000 2.325 88 I HA 0.088 4.261 4.170 0.004 0.000 0.291 88 I C 1.290 177.418 176.117 0.018 0.000 1.019 88 I CA -0.099 61.252 61.300 0.085 0.000 1.302 88 I CB 1.580 39.627 38.000 0.079 0.000 1.401 88 I HN 0.039 nan 8.210 nan 0.000 0.485 89 K N 5.461 125.855 120.400 -0.009 0.000 2.128 89 K HA 0.191 4.514 4.320 0.004 0.000 0.202 89 K C 0.313 176.908 176.600 -0.009 0.000 1.050 89 K CA 0.743 57.021 56.287 -0.015 0.000 0.966 89 K CB 0.502 32.987 32.500 -0.025 0.000 0.759 89 K HN 0.433 nan 8.250 nan 0.000 0.454 90 R N 0.219 120.716 120.500 -0.005 0.000 2.626 90 R HA 0.395 4.737 4.340 0.004 0.000 0.274 90 R C -1.717 174.704 176.300 0.200 0.000 1.031 90 R CA -0.702 55.440 56.100 0.071 0.000 0.898 90 R CB 1.962 32.253 30.300 -0.016 0.000 1.222 90 R HN 0.007 nan 8.270 nan 0.000 0.455 91 V N 1.844 121.899 119.914 0.234 0.000 2.888 91 V HA 0.679 4.801 4.120 0.004 0.000 0.309 91 V C -1.363 174.771 176.094 0.067 0.000 1.114 91 V CA -0.716 61.680 62.300 0.161 0.000 0.940 91 V CB 2.516 34.394 31.823 0.092 0.000 1.021 91 V HN 0.489 nan 8.190 nan 0.000 0.426 92 V N 6.283 126.115 119.914 -0.137 0.000 2.888 92 V HA 0.812 4.934 4.120 0.004 0.000 0.309 92 V C -1.371 174.647 176.094 -0.126 0.000 1.114 92 V CA -0.200 62.007 62.300 -0.155 0.000 0.940 92 V CB 2.447 34.100 31.823 -0.284 0.000 1.021 92 V HN 0.786 nan 8.190 nan 0.000 0.426 93 V N 5.941 125.834 119.914 -0.036 0.000 2.656 93 V HA 0.492 4.615 4.120 0.004 0.000 0.307 93 V C -1.355 174.765 176.094 0.043 0.000 1.051 93 V CA -0.739 61.559 62.300 -0.003 0.000 0.893 93 V CB 1.818 33.680 31.823 0.066 0.000 0.999 93 V HN 0.848 nan 8.190 nan 0.000 0.426 94 Y N 3.097 123.346 120.300 -0.085 0.000 2.328 94 Y HA 0.670 5.222 4.550 0.003 0.000 0.336 94 Y C -0.714 175.141 175.900 -0.074 0.000 0.960 94 Y CA -0.751 57.300 58.100 -0.081 0.000 1.134 94 Y CB 1.297 39.691 38.460 -0.110 0.000 1.166 94 Y HN 0.663 nan 8.280 nan 0.000 0.464 95 D N 3.599 123.486 120.400 -0.856 0.000 2.350 95 D HA 0.753 5.395 4.640 0.004 0.000 0.245 95 D C -0.560 174.930 176.300 -1.351 0.000 1.036 95 D CA -0.174 53.276 54.000 -0.916 0.000 0.848 95 D CB 2.071 42.653 40.800 -0.363 0.000 1.307 95 D HN 0.873 nan 8.370 nan 0.000 0.469 96 G N -0.596 107.427 108.800 -1.296 0.000 2.616 96 G HA2 0.341 4.303 3.960 0.004 0.000 0.294 96 G HA3 0.341 4.303 3.960 0.004 0.000 0.294 96 G C -1.414 173.089 174.900 -0.661 0.000 1.489 96 G CA -0.587 44.043 45.100 -0.783 0.000 0.836 96 G HN 0.196 nan 8.290 nan 0.000 0.527 97 E N -0.817 119.196 120.200 -0.312 0.000 2.289 97 E HA 0.587 4.940 4.350 0.004 0.000 0.278 97 E C 0.435 177.012 176.600 -0.039 0.000 1.032 97 E CA 0.100 56.441 56.400 -0.098 0.000 0.854 97 E CB 1.174 30.899 29.700 0.042 0.000 1.046 97 E HN 1.673 nan 8.360 nan 0.000 0.409 98 V N 1.385 121.293 119.914 -0.010 0.000 3.130 98 V HA 0.776 4.898 4.120 0.004 0.000 0.310 98 V C -2.741 173.363 176.094 0.017 0.000 1.158 98 V CA -2.732 59.572 62.300 0.007 0.000 1.029 98 V CB 1.697 33.525 31.823 0.008 0.000 1.057 98 V HN 0.661 nan 8.190 nan 0.000 0.436 99 P HA 0.349 nan 4.420 nan 0.000 0.265 99 P C -0.023 177.286 177.300 0.014 0.000 1.193 99 P CA 0.593 63.701 63.100 0.013 0.000 0.765 99 P CB 0.334 32.038 31.700 0.005 0.000 0.823 100 A N 3.843 126.675 122.820 0.020 0.000 2.466 100 A HA 0.262 4.585 4.320 0.004 0.000 0.238 100 A C 0.433 178.022 177.584 0.009 0.000 1.074 100 A CA 0.017 52.065 52.037 0.019 0.000 0.774 100 A CB -0.318 18.697 19.000 0.025 0.000 1.015 100 A HN 0.491 nan 8.150 nan 0.000 0.498 101 I N 0.000 120.572 120.570 0.004 0.000 2.984 101 I HA 0.000 4.172 4.170 0.004 0.000 0.288 101 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 101 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494