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 1syr_1_H DATA FIRST_RESID 9 DATA SEQUENCE MVKIVTSQAE FDSIIXXXXX VIVDFFAEWC GPCKRIAPFY EECSKTYTKM DATA SEQUENCE VFIKVDVDEV SEVTEKENIT SMPTFKVYKN GSSVDTLLGA NDSALKQLIE DATA SEQUENCE KYA 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.276 176.300 -0.041 0.000 1.140 9 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 9 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 10 V N 0.609 120.503 119.914 -0.034 0.000 2.732 10 V HA 0.742 4.862 4.120 0.000 0.000 0.297 10 V C 0.541 176.653 176.094 0.030 0.000 1.060 10 V CA -0.685 61.610 62.300 -0.008 0.000 1.038 10 V CB 1.431 33.264 31.823 0.017 0.000 1.003 10 V HN 1.198 nan 8.190 nan 0.000 0.481 11 K N 4.011 124.437 120.400 0.044 0.000 2.472 11 K HA 0.283 4.604 4.320 0.000 0.000 0.280 11 K C -0.421 176.227 176.600 0.081 0.000 1.028 11 K CA 0.319 56.637 56.287 0.052 0.000 1.045 11 K CB 0.043 32.571 32.500 0.046 0.000 0.902 11 K HN 0.762 nan 8.250 nan 0.000 0.478 12 I N 6.358 126.978 120.570 0.084 0.000 2.291 12 I HA 0.061 4.231 4.170 0.000 0.000 0.290 12 I C -0.157 176.031 176.117 0.118 0.000 1.050 12 I CA -0.915 60.466 61.300 0.135 0.000 1.245 12 I CB 0.930 39.028 38.000 0.162 0.000 1.405 12 I HN 0.347 nan 8.210 nan 0.000 0.478 13 V N 2.684 122.671 119.914 0.123 0.000 2.843 13 V HA 0.249 4.369 4.120 0.000 0.000 0.305 13 V C 1.016 177.165 176.094 0.092 0.000 1.065 13 V CA 0.347 62.711 62.300 0.107 0.000 1.116 13 V CB 0.941 32.851 31.823 0.146 0.000 0.968 13 V HN 0.899 nan 8.190 nan 0.000 0.487 14 T N -1.468 113.130 114.554 0.073 0.000 3.058 14 T HA 0.393 4.743 4.350 0.000 0.000 0.278 14 T C 0.404 175.129 174.700 0.042 0.000 0.974 14 T CA 0.410 62.541 62.100 0.052 0.000 0.893 14 T CB -0.215 68.681 68.868 0.047 0.000 1.138 14 T HN 1.305 nan 8.240 nan 0.000 0.529 15 S N 0.212 115.946 115.700 0.057 0.000 2.570 15 S HA 0.444 4.915 4.470 0.000 0.000 0.270 15 S C 0.577 175.226 174.600 0.083 0.000 1.149 15 S CA -0.656 57.575 58.200 0.052 0.000 0.837 15 S CB 2.161 65.388 63.200 0.045 0.000 1.124 15 S HN 0.171 nan 8.310 nan 0.000 0.465 16 Q N 1.480 121.321 119.800 0.067 0.000 2.079 16 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 16 Q C 2.017 178.104 176.000 0.144 0.000 0.974 16 Q CA 2.012 57.875 55.803 0.101 0.000 0.840 16 Q CB -0.762 28.010 28.738 0.057 0.000 0.898 16 Q HN 0.909 nan 8.270 nan 0.000 0.430 17 A N 1.008 123.881 122.820 0.088 0.000 1.873 17 A HA -0.291 4.030 4.320 0.000 0.000 0.218 17 A C 2.085 179.707 177.584 0.065 0.000 1.193 17 A CA 1.865 53.941 52.037 0.066 0.000 0.629 17 A CB -0.892 18.133 19.000 0.042 0.000 0.826 17 A HN 0.630 nan 8.150 nan 0.000 0.447 18 E N -1.653 118.592 120.200 0.075 0.000 2.106 18 E HA -0.154 4.197 4.350 0.000 0.000 0.192 18 E C 1.806 178.441 176.600 0.059 0.000 0.984 18 E CA 1.135 57.569 56.400 0.056 0.000 0.806 18 E CB -0.199 29.538 29.700 0.063 0.000 0.750 18 E HN 0.661 nan 8.360 nan 0.000 0.458 19 F N 2.314 122.246 119.950 -0.031 0.000 2.075 19 F HA -0.219 4.309 4.527 0.000 0.000 0.297 19 F C 1.772 177.524 175.800 -0.080 0.000 1.113 19 F CA 1.909 59.873 58.000 -0.060 0.000 1.218 19 F CB -0.269 38.706 39.000 -0.043 0.000 0.984 19 F HN -0.060 nan 8.300 nan 0.000 0.472 20 D N 0.016 120.410 120.400 -0.008 0.000 2.116 20 D HA -0.192 4.448 4.640 0.000 0.000 0.193 20 D C 2.480 178.677 176.300 -0.172 0.000 0.998 20 D CA 2.006 55.943 54.000 -0.105 0.000 0.836 20 D CB -0.589 40.241 40.800 0.050 0.000 0.951 20 D HN 0.424 nan 8.370 nan 0.000 0.449 21 S N -0.939 114.699 115.700 -0.104 0.000 2.561 21 S HA 0.054 4.524 4.470 0.000 0.000 0.225 21 S C 1.955 176.481 174.600 -0.122 0.000 0.977 21 S CA 0.053 58.199 58.200 -0.090 0.000 0.926 21 S CB -0.114 63.061 63.200 -0.041 0.000 0.769 21 S HN 0.200 nan 8.310 nan 0.000 0.533 22 I N 0.013 120.469 120.570 -0.190 0.000 2.494 22 I HA 0.253 4.423 4.170 0.000 0.000 0.250 22 I C 1.214 177.170 176.117 -0.270 0.000 1.112 22 I CA 0.206 61.388 61.300 -0.197 0.000 1.438 22 I CB 0.060 37.950 38.000 -0.183 0.000 1.111 22 I HN 0.254 nan 8.210 nan 0.000 0.431 30 I N 4.097 124.588 120.570 -0.132 0.000 2.412 30 I HA 0.828 4.998 4.170 0.000 0.000 0.296 30 I C -0.819 175.338 176.117 0.066 0.000 0.987 30 I CA -0.696 60.555 61.300 -0.082 0.000 1.180 30 I CB 1.676 39.452 38.000 -0.372 0.000 1.340 30 I HN 0.573 nan 8.210 nan 0.000 0.455 31 V N 7.115 127.125 119.914 0.160 0.000 2.487 31 V HA 0.485 4.606 4.120 0.000 0.000 0.298 31 V C -1.237 174.782 176.094 -0.126 0.000 1.028 31 V CA -0.388 61.919 62.300 0.011 0.000 0.860 31 V CB 1.814 33.568 31.823 -0.114 0.000 0.991 31 V HN 0.798 nan 8.190 nan 0.000 0.427 32 D N 6.049 126.286 120.400 -0.271 0.000 2.412 32 D HA 0.300 4.940 4.640 0.000 0.000 0.224 32 D C -0.829 175.234 176.300 -0.396 0.000 1.093 32 D CA -0.261 53.368 54.000 -0.619 0.000 0.850 32 D CB 0.575 40.784 40.800 -0.984 0.000 1.046 32 D HN 0.369 nan 8.370 nan 0.000 0.507 33 F N 5.486 125.273 119.950 -0.272 0.000 2.423 33 F HA 0.246 4.773 4.527 0.000 0.000 0.356 33 F C 0.139 175.821 175.800 -0.197 0.000 1.170 33 F CA -0.723 57.177 58.000 -0.167 0.000 1.163 33 F CB -0.276 38.625 39.000 -0.165 0.000 1.318 33 F HN 0.204 nan 8.300 nan 0.000 0.569 34 F N 1.225 121.065 119.950 -0.184 0.000 2.585 34 F HA 0.981 5.508 4.527 0.001 0.000 0.350 34 F C -0.728 174.887 175.800 -0.309 0.000 1.074 34 F CA -1.922 55.914 58.000 -0.274 0.000 1.032 34 F CB 1.045 39.889 39.000 -0.260 0.000 1.330 34 F HN 0.296 nan 8.300 nan 0.000 0.495 35 A N 0.427 122.925 122.820 -0.536 0.000 2.594 35 A HA 0.488 4.808 4.320 0.000 0.000 0.296 35 A C -0.013 177.245 177.584 -0.543 0.000 1.061 35 A CA -0.641 50.905 52.037 -0.818 0.000 0.689 35 A CB 1.160 19.296 19.000 -1.440 0.000 1.280 35 A HN 0.732 nan 8.150 nan 0.000 0.406 36 E N 1.193 121.207 120.200 -0.310 0.000 2.418 36 E HA -0.089 4.262 4.350 0.000 0.000 0.197 36 E C 0.972 177.553 176.600 -0.031 0.000 1.026 36 E CA 1.143 57.505 56.400 -0.063 0.000 0.862 36 E CB 0.022 29.753 29.700 0.052 0.000 0.799 36 E HN 0.865 nan 8.360 nan 0.000 0.518 37 W N -0.309 121.005 121.300 0.023 0.000 3.290 37 W HA 0.246 4.906 4.660 0.000 0.000 0.287 37 W C 0.407 176.939 176.519 0.023 0.000 1.288 37 W CA -0.621 56.733 57.345 0.016 0.000 1.725 37 W CB -0.700 28.758 29.460 -0.004 0.000 1.103 37 W HN -0.067 nan 8.180 nan 0.000 0.670 38 C N 3.036 122.187 119.300 -0.247 0.000 2.258 38 C HA 0.641 5.101 4.460 0.000 0.000 0.321 38 C C 2.003 176.953 174.990 -0.067 0.000 1.168 38 C CA 0.299 59.199 59.018 -0.196 0.000 1.531 38 C CB -0.076 27.299 27.740 -0.608 0.000 2.095 38 C HN 0.441 nan 8.230 nan 0.000 0.449 39 G N 6.144 114.960 108.800 0.027 0.000 2.491 39 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 39 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 39 G C -0.572 174.344 174.900 0.026 0.000 1.180 39 G CA 1.323 46.443 45.100 0.034 0.000 0.774 39 G HN 0.622 nan 8.290 nan 0.000 0.562 40 P HA -0.116 nan 4.420 nan 0.000 0.216 40 P C 2.001 179.324 177.300 0.038 0.000 1.154 40 P CA 1.472 64.596 63.100 0.040 0.000 0.865 40 P CB -0.211 31.516 31.700 0.045 0.000 0.789 41 C N -0.567 118.729 119.300 -0.005 0.000 2.413 41 C HA -0.160 4.300 4.460 0.000 0.000 0.276 41 C C 2.467 177.465 174.990 0.014 0.000 1.236 41 C CA 1.047 60.058 59.018 -0.012 0.000 1.735 41 C CB -1.560 26.138 27.740 -0.070 0.000 2.031 41 C HN 0.285 nan 8.230 nan 0.000 0.474 42 K N 0.469 120.877 120.400 0.012 0.000 2.057 42 K HA -0.100 4.221 4.320 0.000 0.000 0.207 42 K C 2.331 178.954 176.600 0.039 0.000 1.049 42 K CA 1.166 57.465 56.287 0.020 0.000 0.931 42 K CB -0.230 32.285 32.500 0.024 0.000 0.714 42 K HN 0.465 nan 8.250 nan 0.000 0.440 43 R N 0.508 121.037 120.500 0.048 0.000 2.091 43 R HA -0.125 4.215 4.340 0.000 0.000 0.238 43 R C 2.326 178.680 176.300 0.091 0.000 1.136 43 R CA 1.429 57.564 56.100 0.059 0.000 0.959 43 R CB -0.378 29.951 30.300 0.050 0.000 0.856 43 R HN 0.246 nan 8.270 nan 0.000 0.437 44 I N 0.390 121.035 120.570 0.124 0.000 3.419 44 I HA -0.030 4.140 4.170 0.000 0.000 0.286 44 I C 2.060 178.335 176.117 0.263 0.000 1.268 44 I CA 0.258 61.684 61.300 0.211 0.000 1.414 44 I CB 0.069 38.229 38.000 0.267 0.000 1.074 44 I HN 0.081 nan 8.210 nan 0.000 0.457 45 A N 2.101 125.016 122.820 0.159 0.000 1.873 45 A HA -0.159 4.162 4.320 0.000 0.000 0.218 45 A C -0.058 177.632 177.584 0.178 0.000 1.193 45 A CA 2.085 54.201 52.037 0.132 0.000 0.629 45 A CB -2.143 16.861 19.000 0.006 0.000 0.826 45 A HN 0.354 nan 8.150 nan 0.000 0.447 46 P HA -0.149 nan 4.420 nan 0.000 0.216 46 P C 1.392 178.801 177.300 0.182 0.000 1.150 46 P CA 1.115 64.292 63.100 0.129 0.000 0.837 46 P CB -0.125 31.643 31.700 0.114 0.000 0.786 47 F N -1.499 118.512 119.950 0.102 0.000 2.234 47 F HA -0.115 4.412 4.527 0.000 0.000 0.296 47 F C 2.278 178.175 175.800 0.162 0.000 1.089 47 F CA 0.829 58.891 58.000 0.104 0.000 1.343 47 F CB -0.856 38.202 39.000 0.097 0.000 1.040 47 F HN -0.182 nan 8.300 nan 0.000 0.498 48 Y N 1.209 121.534 120.300 0.042 0.000 2.145 48 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 48 Y C 2.404 178.282 175.900 -0.038 0.000 1.145 48 Y CA 2.247 60.375 58.100 0.047 0.000 1.148 48 Y CB -0.611 37.996 38.460 0.244 0.000 0.981 48 Y HN 0.114 nan 8.280 nan 0.000 0.507 49 E N 0.029 120.234 120.200 0.008 0.000 2.077 49 E HA -0.215 4.135 4.350 0.000 0.000 0.193 49 E C 2.115 178.557 176.600 -0.265 0.000 0.989 49 E CA 1.528 57.841 56.400 -0.146 0.000 0.800 49 E CB -0.151 29.520 29.700 -0.048 0.000 0.746 49 E HN 0.380 nan 8.360 nan 0.000 0.452 50 E N -0.519 119.559 120.200 -0.202 0.000 2.051 50 E HA -0.148 4.202 4.350 0.000 0.000 0.192 50 E C 1.979 178.370 176.600 -0.349 0.000 0.991 50 E CA 1.146 57.413 56.400 -0.222 0.000 0.799 50 E CB -0.429 29.203 29.700 -0.112 0.000 0.748 50 E HN 0.298 nan 8.360 nan 0.000 0.449 51 C N 0.245 119.279 119.300 -0.443 0.000 2.411 51 C HA -0.128 4.332 4.460 0.000 0.000 0.279 51 C C 2.914 177.528 174.990 -0.626 0.000 1.288 51 C CA 1.325 60.127 59.018 -0.360 0.000 1.764 51 C CB -1.350 26.271 27.740 -0.197 0.000 1.974 51 C HN 0.609 nan 8.230 nan 0.000 0.498 52 S N 0.701 115.689 115.700 -1.188 0.000 2.419 52 S HA -0.172 4.298 4.470 0.000 0.000 0.233 52 S C 1.645 175.786 174.600 -0.765 0.000 1.016 52 S CA 1.449 58.614 58.200 -1.724 0.000 0.974 52 S CB -0.405 61.874 63.200 -1.535 0.000 0.786 52 S HN 0.682 nan 8.310 nan 0.000 0.492 53 K N 0.140 120.237 120.400 -0.506 0.000 2.217 53 K HA 0.022 4.343 4.320 0.000 0.000 0.202 53 K C 2.368 178.794 176.600 -0.289 0.000 1.051 53 K CA 1.410 57.503 56.287 -0.322 0.000 0.952 53 K CB -0.154 32.198 32.500 -0.247 0.000 0.736 53 K HN 0.573 nan 8.250 nan 0.000 0.453 54 T N -1.528 112.811 114.554 -0.359 0.000 3.087 54 T HA 0.014 4.364 4.350 0.000 0.000 0.237 54 T C 0.070 174.548 174.700 -0.370 0.000 0.990 54 T CA -0.198 61.666 62.100 -0.394 0.000 1.160 54 T CB -0.034 68.524 68.868 -0.517 0.000 0.923 54 T HN -0.008 nan 8.240 nan 0.000 0.442 55 Y N 2.849 123.086 120.300 -0.106 0.000 2.532 55 Y HA 0.336 4.887 4.550 0.000 0.000 0.337 55 Y C 1.867 177.791 175.900 0.041 0.000 1.274 55 Y CA -0.287 57.820 58.100 0.012 0.000 1.817 55 Y CB -0.420 38.110 38.460 0.116 0.000 1.769 55 Y HN 0.148 nan 8.280 nan 0.000 0.447 56 T N 0.358 114.958 114.554 0.077 0.000 3.072 56 T HA -0.089 4.261 4.350 0.000 0.000 0.266 56 T C 1.780 176.535 174.700 0.091 0.000 1.127 56 T CA 1.036 63.161 62.100 0.041 0.000 1.107 56 T CB -0.053 68.805 68.868 -0.017 0.000 0.910 56 T HN 0.521 nan 8.240 nan 0.000 0.513 57 K N 0.176 120.655 120.400 0.132 0.000 2.504 57 K HA 0.161 4.481 4.320 0.000 0.000 0.195 57 K C 0.600 177.268 176.600 0.113 0.000 1.036 57 K CA 0.396 56.750 56.287 0.111 0.000 0.984 57 K CB 0.115 32.685 32.500 0.117 0.000 0.788 57 K HN 0.396 nan 8.250 nan 0.000 0.488 58 M N 0.879 120.579 119.600 0.165 0.000 2.446 58 M HA 0.178 4.659 4.480 0.000 0.000 0.294 58 M C -1.299 175.132 176.300 0.218 0.000 1.158 58 M CA -0.948 54.431 55.300 0.132 0.000 0.899 58 M CB 2.012 34.657 32.600 0.074 0.000 1.687 58 M HN -0.189 nan 8.290 nan 0.000 0.455 59 V N 1.142 121.130 119.914 0.123 0.000 2.465 59 V HA 0.530 4.650 4.120 0.000 0.000 0.279 59 V C -0.985 175.228 176.094 0.198 0.000 1.045 59 V CA -0.393 62.014 62.300 0.178 0.000 0.938 59 V CB 0.501 32.364 31.823 0.066 0.000 0.986 59 V HN 0.656 nan 8.190 nan 0.000 0.467 60 F N 5.660 125.568 119.950 -0.070 0.000 2.405 60 F HA 0.746 5.273 4.527 0.000 0.000 0.355 60 F C 0.324 176.136 175.800 0.020 0.000 1.121 60 F CA -1.233 56.724 58.000 -0.072 0.000 1.112 60 F CB 1.133 39.935 39.000 -0.330 0.000 1.126 60 F HN 0.623 nan 8.300 nan 0.000 0.481 61 I N 0.262 120.971 120.570 0.232 0.000 2.846 61 I HA 0.651 4.821 4.170 0.000 0.000 0.307 61 I C -0.977 175.274 176.117 0.224 0.000 1.053 61 I CA -1.049 60.360 61.300 0.183 0.000 1.050 61 I CB 2.329 40.376 38.000 0.077 0.000 1.239 61 I HN 0.283 nan 8.210 nan 0.000 0.439 62 K N 3.284 123.786 120.400 0.170 0.000 2.376 62 K HA 0.672 4.993 4.320 0.000 0.000 0.257 62 K C -1.506 175.257 176.600 0.271 0.000 0.939 62 K CA -0.818 55.569 56.287 0.166 0.000 0.809 62 K CB 2.862 35.361 32.500 -0.002 0.000 1.121 62 K HN 0.476 nan 8.250 nan 0.000 0.425 63 V N 2.418 122.436 119.914 0.175 0.000 2.409 63 V HA 0.104 4.224 4.120 0.000 0.000 0.291 63 V C -0.234 175.729 176.094 -0.218 0.000 1.020 63 V CA -0.887 61.423 62.300 0.015 0.000 0.848 63 V CB 1.674 33.376 31.823 -0.202 0.000 0.990 63 V HN 0.717 nan 8.190 nan 0.000 0.430 64 D N 3.783 123.903 120.400 -0.466 0.000 2.336 64 D HA 0.092 4.732 4.640 0.000 0.000 0.249 64 D C 1.276 177.361 176.300 -0.358 0.000 1.213 64 D CA -0.204 53.255 54.000 -0.902 0.000 0.870 64 D CB 2.082 42.431 40.800 -0.752 0.000 1.076 64 D HN 0.467 nan 8.370 nan 0.000 0.483 65 V N 1.720 121.469 119.914 -0.274 0.000 2.546 65 V HA -0.182 3.938 4.120 0.000 0.000 0.254 65 V C 1.256 177.334 176.094 -0.026 0.000 1.076 65 V CA 1.463 63.722 62.300 -0.068 0.000 1.087 65 V CB -0.187 31.628 31.823 -0.014 0.000 0.674 65 V HN 0.453 nan 8.190 nan 0.000 0.470 66 D N -0.364 120.028 120.400 -0.014 0.000 2.277 66 D HA -0.030 4.610 4.640 0.000 0.000 0.209 66 D C 2.109 178.399 176.300 -0.016 0.000 0.970 66 D CA 0.995 55.012 54.000 0.028 0.000 0.874 66 D CB 0.312 41.182 40.800 0.116 0.000 0.982 66 D HN 0.651 nan 8.370 nan 0.000 0.504 67 E N 0.545 120.713 120.200 -0.054 0.000 2.106 67 E HA -0.090 4.260 4.350 0.000 0.000 0.192 67 E C 0.410 176.989 176.600 -0.035 0.000 0.984 67 E CA 0.712 57.087 56.400 -0.042 0.000 0.806 67 E CB 0.524 30.191 29.700 -0.055 0.000 0.750 67 E HN -0.033 nan 8.360 nan 0.000 0.458 68 V N 1.723 121.607 119.914 -0.051 0.000 2.572 68 V HA 0.040 4.160 4.120 0.000 0.000 0.274 68 V C 1.086 177.145 176.094 -0.058 0.000 1.075 68 V CA 0.230 62.502 62.300 -0.047 0.000 1.237 68 V CB 0.454 32.245 31.823 -0.053 0.000 1.517 68 V HN 0.182 nan 8.190 nan 0.000 0.616 69 S N 1.031 116.704 115.700 -0.045 0.000 2.387 69 S HA -0.295 4.175 4.470 0.000 0.000 0.230 69 S C 1.602 176.165 174.600 -0.062 0.000 1.035 69 S CA 1.883 60.053 58.200 -0.050 0.000 1.014 69 S CB -0.235 62.943 63.200 -0.036 0.000 0.836 69 S HN 0.728 nan 8.310 nan 0.000 0.466 70 E N 1.295 121.465 120.200 -0.051 0.000 2.130 70 E HA -0.101 4.249 4.350 0.000 0.000 0.196 70 E C 2.047 178.604 176.600 -0.073 0.000 0.998 70 E CA 1.321 57.694 56.400 -0.046 0.000 0.806 70 E CB -0.626 29.059 29.700 -0.025 0.000 0.738 70 E HN 0.450 nan 8.360 nan 0.000 0.459 71 V N 1.111 120.953 119.914 -0.120 0.000 2.302 71 V HA -0.238 3.883 4.120 0.000 0.000 0.243 71 V C 2.660 178.630 176.094 -0.206 0.000 1.036 71 V CA 2.077 64.243 62.300 -0.222 0.000 1.020 71 V CB -0.929 30.622 31.823 -0.454 0.000 0.657 71 V HN 0.567 nan 8.190 nan 0.000 0.453 72 T N -1.948 112.493 114.554 -0.187 0.000 2.833 72 T HA -0.212 4.139 4.350 0.000 0.000 0.269 72 T C 1.668 176.239 174.700 -0.216 0.000 1.054 72 T CA 1.557 63.491 62.100 -0.277 0.000 1.135 72 T CB -0.312 68.427 68.868 -0.214 0.000 0.869 72 T HN 0.490 nan 8.240 nan 0.000 0.466 73 E N 1.168 121.288 120.200 -0.133 0.000 2.072 73 E HA -0.033 4.318 4.350 0.000 0.000 0.190 73 E C 2.368 178.920 176.600 -0.081 0.000 0.982 73 E CA 0.766 57.108 56.400 -0.096 0.000 0.803 73 E CB -0.168 29.492 29.700 -0.065 0.000 0.755 73 E HN 0.573 nan 8.360 nan 0.000 0.453 74 K N 0.642 121.000 120.400 -0.070 0.000 2.057 74 K HA -0.122 4.198 4.320 0.000 0.000 0.207 74 K C 1.696 178.277 176.600 -0.030 0.000 1.049 74 K CA 0.842 57.110 56.287 -0.031 0.000 0.931 74 K CB 0.121 32.620 32.500 -0.002 0.000 0.714 74 K HN -0.023 nan 8.250 nan 0.000 0.440 75 E N 0.603 120.751 120.200 -0.087 0.000 2.502 75 E HA -0.066 4.284 4.350 0.000 0.000 0.194 75 E C -0.244 176.270 176.600 -0.144 0.000 1.062 75 E CA 0.014 56.362 56.400 -0.087 0.000 0.867 75 E CB -0.504 29.078 29.700 -0.196 0.000 0.888 75 E HN 0.212 nan 8.360 nan 0.000 0.510 76 N N 1.071 119.689 118.700 -0.138 0.000 2.642 76 N HA -0.174 4.566 4.740 0.000 0.000 0.269 76 N C -1.218 174.193 175.510 -0.165 0.000 1.073 76 N CA 0.150 53.127 53.050 -0.121 0.000 0.748 76 N CB -0.736 37.711 38.487 -0.068 0.000 0.894 76 N HN -0.001 nan 8.380 nan 0.000 0.548 77 I N 1.601 122.030 120.570 -0.235 0.000 2.297 77 I HA 0.153 4.323 4.170 0.000 0.000 0.291 77 I C 1.950 177.987 176.117 -0.134 0.000 1.033 77 I CA -0.103 61.039 61.300 -0.262 0.000 1.253 77 I CB 0.204 37.918 38.000 -0.476 0.000 1.396 77 I HN 0.523 nan 8.210 nan 0.000 0.476 78 T N 1.656 116.161 114.554 -0.082 0.000 2.980 78 T HA 0.067 4.417 4.350 0.000 0.000 0.239 78 T C 1.029 175.729 174.700 -0.000 0.000 1.011 78 T CA 0.159 62.238 62.100 -0.035 0.000 1.171 78 T CB 0.181 69.034 68.868 -0.025 0.000 0.873 78 T HN 0.412 nan 8.240 nan 0.000 0.431 79 S N 0.230 115.933 115.700 0.004 0.000 2.687 79 S HA 0.708 5.179 4.470 0.000 0.000 0.283 79 S C -0.940 173.678 174.600 0.030 0.000 1.170 79 S CA -0.785 57.436 58.200 0.035 0.000 1.008 79 S CB 0.879 64.100 63.200 0.036 0.000 1.026 79 S HN 0.347 nan 8.310 nan 0.000 0.541 80 M N 3.792 123.421 119.600 0.049 0.000 2.197 80 M HA 0.562 5.042 4.480 0.000 0.000 0.301 80 M C -2.473 173.820 176.300 -0.011 0.000 0.987 80 M CA -2.345 52.951 55.300 -0.007 0.000 0.921 80 M CB 1.950 34.541 32.600 -0.014 0.000 1.569 80 M HN 0.444 nan 8.290 nan 0.000 0.431 81 P HA 0.547 nan 4.420 nan 0.000 0.279 81 P C -1.152 176.095 177.300 -0.088 0.000 1.276 81 P CA -0.397 62.627 63.100 -0.125 0.000 0.801 81 P CB 0.854 32.408 31.700 -0.243 0.000 1.127 82 T N 0.288 114.756 114.554 -0.143 0.000 2.881 82 T HA 0.524 4.875 4.350 0.000 0.000 0.290 82 T C -0.868 173.756 174.700 -0.125 0.000 1.000 82 T CA -0.026 62.063 62.100 -0.020 0.000 0.978 82 T CB 0.371 69.262 68.868 0.039 0.000 0.997 82 T HN 0.105 nan 8.240 nan 0.000 0.443 83 F N 2.847 122.882 119.950 0.142 0.000 2.402 83 F HA 0.481 5.008 4.527 0.000 0.000 0.355 83 F C 0.779 176.661 175.800 0.137 0.000 1.123 83 F CA -0.883 57.186 58.000 0.114 0.000 1.021 83 F CB 1.285 40.324 39.000 0.064 0.000 1.160 83 F HN 0.062 nan 8.300 nan 0.000 0.451 84 K N 3.299 123.898 120.400 0.331 0.000 2.221 84 K HA 0.633 4.954 4.320 0.000 0.000 0.258 84 K C -0.917 175.744 176.600 0.101 0.000 0.944 84 K CA -0.834 55.567 56.287 0.191 0.000 0.823 84 K CB 2.717 35.404 32.500 0.311 0.000 1.113 84 K HN 0.499 nan 8.250 nan 0.000 0.431 85 V N 0.859 120.687 119.914 -0.144 0.000 2.483 85 V HA 0.573 4.693 4.120 0.000 0.000 0.295 85 V C -1.436 174.426 176.094 -0.386 0.000 1.035 85 V CA -0.579 61.590 62.300 -0.218 0.000 0.896 85 V CB 0.748 32.308 31.823 -0.439 0.000 0.986 85 V HN 0.566 nan 8.190 nan 0.000 0.447 86 Y N 3.248 123.430 120.300 -0.197 0.000 2.350 86 Y HA 0.712 5.263 4.550 0.000 0.000 0.338 86 Y C 0.167 175.961 175.900 -0.176 0.000 0.961 86 Y CA -0.684 57.331 58.100 -0.143 0.000 1.100 86 Y CB 2.117 40.520 38.460 -0.094 0.000 1.179 86 Y HN 0.734 nan 8.280 nan 0.000 0.454 87 K N 1.528 121.918 120.400 -0.018 0.000 2.318 87 K HA 0.403 4.723 4.320 0.000 0.000 0.249 87 K C -0.217 176.397 176.600 0.023 0.000 0.942 87 K CA -0.517 55.760 56.287 -0.017 0.000 0.808 87 K CB 1.020 33.504 32.500 -0.028 0.000 1.189 87 K HN 0.825 nan 8.250 nan 0.000 0.428 88 N N 1.068 119.779 118.700 0.019 0.000 2.815 88 N HA -0.248 4.492 4.740 0.000 0.000 0.247 88 N C 0.372 175.896 175.510 0.024 0.000 1.030 88 N CA 1.108 54.170 53.050 0.021 0.000 0.881 88 N CB -0.816 37.686 38.487 0.025 0.000 1.134 88 N HN 0.972 nan 8.380 nan 0.000 0.582 89 G N -2.247 106.572 108.800 0.033 0.000 2.157 89 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 89 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 89 G C -0.060 174.907 174.900 0.113 0.000 0.982 89 G CA 0.332 45.452 45.100 0.033 0.000 0.650 89 G HN 0.484 nan 8.290 nan 0.000 0.527 90 S N -0.794 114.990 115.700 0.140 0.000 2.566 90 S HA 0.711 5.181 4.470 0.000 0.000 0.298 90 S C 0.216 174.879 174.600 0.105 0.000 1.083 90 S CA 0.264 58.552 58.200 0.146 0.000 0.978 90 S CB 1.817 65.056 63.200 0.066 0.000 1.073 90 S HN 0.843 nan 8.310 nan 0.000 0.491 91 S N 1.713 117.412 115.700 -0.001 0.000 2.465 91 S HA 0.224 4.694 4.470 0.000 0.000 0.280 91 S C 0.745 175.216 174.600 -0.215 0.000 1.232 91 S CA -0.571 57.419 58.200 -0.350 0.000 1.066 91 S CB -0.261 62.806 63.200 -0.221 0.000 0.929 91 S HN 0.470 nan 8.310 nan 0.000 0.494 92 V N 3.939 123.694 119.914 -0.265 0.000 2.599 92 V HA 0.304 4.424 4.120 0.000 0.000 0.237 92 V C 0.808 176.864 176.094 -0.063 0.000 1.081 92 V CA 0.398 62.629 62.300 -0.116 0.000 1.107 92 V CB -0.212 31.552 31.823 -0.099 0.000 0.808 92 V HN 0.700 nan 8.190 nan 0.000 0.486 93 D N -0.523 119.821 120.400 -0.094 0.000 2.490 93 D HA 0.526 5.166 4.640 0.000 0.000 0.232 93 D C -1.127 175.157 176.300 -0.027 0.000 1.053 93 D CA 0.125 54.128 54.000 0.004 0.000 0.914 93 D CB 2.744 43.633 40.800 0.148 0.000 1.431 93 D HN 0.243 nan 8.370 nan 0.000 0.483 94 T N 1.314 115.885 114.554 0.028 0.000 2.971 94 T HA 0.545 4.895 4.350 0.000 0.000 0.304 94 T C -1.742 173.018 174.700 0.099 0.000 1.038 94 T CA -0.666 61.471 62.100 0.061 0.000 1.007 94 T CB 0.861 69.748 68.868 0.031 0.000 1.055 94 T HN 0.239 nan 8.240 nan 0.000 0.451 95 L N 5.866 127.187 121.223 0.164 0.000 2.372 95 L HA 0.689 5.030 4.340 0.000 0.000 0.274 95 L C -1.321 175.679 176.870 0.216 0.000 0.988 95 L CA -0.642 54.302 54.840 0.172 0.000 0.833 95 L CB 1.242 43.402 42.059 0.169 0.000 1.236 95 L HN 0.701 nan 8.230 nan 0.000 0.410 96 L N 5.894 127.203 121.223 0.142 0.000 2.326 96 L HA 0.820 5.160 4.340 0.000 0.000 0.278 96 L C 0.884 177.839 176.870 0.142 0.000 1.092 96 L CA 0.241 55.156 54.840 0.125 0.000 0.810 96 L CB 0.870 42.973 42.059 0.074 0.000 1.153 96 L HN 0.914 nan 8.230 nan 0.000 0.439 97 G N 2.351 111.240 108.800 0.149 0.000 2.712 97 G HA2 0.071 4.031 3.960 0.000 0.000 0.683 97 G HA3 0.071 4.031 3.960 0.000 0.000 0.683 97 G C -0.538 174.493 174.900 0.218 0.000 1.320 97 G CA -0.336 44.850 45.100 0.142 0.000 0.847 97 G HN 0.992 nan 8.290 nan 0.000 0.553 98 A N 0.519 123.436 122.820 0.163 0.000 3.215 98 A HA 0.620 4.940 4.320 0.000 0.000 0.320 98 A C 0.332 177.972 177.584 0.093 0.000 1.084 98 A CA 0.014 52.161 52.037 0.184 0.000 0.969 98 A CB -0.134 18.960 19.000 0.156 0.000 1.064 98 A HN 0.828 nan 8.150 nan 0.000 0.513 99 N N 0.769 119.506 118.700 0.063 0.000 2.425 99 N HA 0.095 4.835 4.740 0.000 0.000 0.268 99 N C -0.431 175.047 175.510 -0.053 0.000 0.991 99 N CA -0.340 52.708 53.050 -0.002 0.000 0.931 99 N CB 1.187 39.675 38.487 0.002 0.000 1.130 99 N HN 0.297 nan 8.380 nan 0.000 0.493 100 D N 1.355 121.659 120.400 -0.160 0.000 2.106 100 D HA -0.164 4.477 4.640 0.000 0.000 0.191 100 D C 1.619 177.768 176.300 -0.251 0.000 0.997 100 D CA 1.388 55.138 54.000 -0.417 0.000 0.834 100 D CB -0.054 40.310 40.800 -0.727 0.000 0.956 100 D HN 0.495 nan 8.370 nan 0.000 0.448 101 S N -0.599 115.004 115.700 -0.161 0.000 2.368 101 S HA -0.141 4.329 4.470 0.000 0.000 0.225 101 S C 1.963 176.561 174.600 -0.004 0.000 1.030 101 S CA 1.458 59.623 58.200 -0.058 0.000 0.999 101 S CB -0.226 62.944 63.200 -0.050 0.000 0.844 101 S HN 0.281 nan 8.310 nan 0.000 0.459 102 A N 1.249 124.061 122.820 -0.013 0.000 1.877 102 A HA -0.000 4.320 4.320 0.000 0.000 0.216 102 A C 2.124 179.706 177.584 -0.004 0.000 1.186 102 A CA 1.626 53.663 52.037 -0.000 0.000 0.620 102 A CB -0.890 18.115 19.000 0.007 0.000 0.822 102 A HN 0.555 nan 8.150 nan 0.000 0.443 103 L N -0.046 121.167 121.223 -0.016 0.000 2.083 103 L HA -0.112 4.229 4.340 0.000 0.000 0.209 103 L C 2.218 179.115 176.870 0.044 0.000 1.083 103 L CA 2.417 57.212 54.840 -0.076 0.000 0.752 103 L CB -0.551 41.410 42.059 -0.164 0.000 0.899 103 L HN 0.391 nan 8.230 nan 0.000 0.433 104 K N -0.853 119.666 120.400 0.200 0.000 2.097 104 K HA -0.204 4.116 4.320 0.000 0.000 0.206 104 K C 2.062 178.667 176.600 0.009 0.000 1.049 104 K CA 1.696 58.091 56.287 0.180 0.000 0.933 104 K CB -0.067 32.633 32.500 0.333 0.000 0.717 104 K HN 0.551 nan 8.250 nan 0.000 0.442 105 Q N 0.329 120.137 119.800 0.013 0.000 2.084 105 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 105 Q C 2.209 178.184 176.000 -0.041 0.000 0.978 105 Q CA 1.107 56.897 55.803 -0.021 0.000 0.844 105 Q CB -0.097 28.636 28.738 -0.008 0.000 0.898 105 Q HN 0.213 nan 8.270 nan 0.000 0.426 106 L N 0.758 121.970 121.223 -0.018 0.000 2.046 106 L HA -0.183 4.158 4.340 0.000 0.000 0.208 106 L C 2.027 178.918 176.870 0.036 0.000 1.077 106 L CA 1.532 56.386 54.840 0.024 0.000 0.747 106 L CB -0.298 41.776 42.059 0.024 0.000 0.896 106 L HN 0.155 nan 8.230 nan 0.000 0.432 107 I N -0.746 119.782 120.570 -0.070 0.000 2.202 107 I HA -0.275 3.895 4.170 0.000 0.000 0.242 107 I C 2.443 178.419 176.117 -0.235 0.000 1.091 107 I CA 1.326 62.529 61.300 -0.162 0.000 1.368 107 I CB -0.309 37.519 38.000 -0.287 0.000 1.058 107 I HN 0.276 nan 8.210 nan 0.000 0.410 108 E N 1.115 121.142 120.200 -0.289 0.000 2.130 108 E HA -0.270 4.081 4.350 0.000 0.000 0.196 108 E C 2.104 178.604 176.600 -0.168 0.000 0.998 108 E CA 1.262 57.513 56.400 -0.247 0.000 0.806 108 E CB -0.041 29.569 29.700 -0.150 0.000 0.738 108 E HN 0.195 nan 8.360 nan 0.000 0.459 109 K N -1.133 119.155 120.400 -0.186 0.000 2.211 109 K HA -0.182 4.139 4.320 0.000 0.000 0.204 109 K C 0.818 177.073 176.600 -0.576 0.000 1.047 109 K CA 1.335 57.393 56.287 -0.382 0.000 0.935 109 K CB 0.071 32.277 32.500 -0.490 0.000 0.728 109 K HN 0.304 nan 8.250 nan 0.000 0.452 110 Y N -1.916 118.340 120.300 -0.074 0.000 2.512 110 Y HA 0.328 4.878 4.550 0.001 0.000 0.268 110 Y C 0.570 176.452 175.900 -0.030 0.000 1.102 110 Y CA -0.176 57.896 58.100 -0.047 0.000 1.261 110 Y CB 0.813 39.244 38.460 -0.049 0.000 1.250 110 Y HN -0.054 nan 8.280 nan 0.000 0.506 111 A N 0.000 122.863 122.820 0.071 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.090 52.037 0.087 0.000 0.836 111 A CB 0.000 19.092 19.000 0.154 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486