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 2j6y_1_E DATA FIRST_RESID 2 DATA SEQUENCE DFREVIEQRY HQLLSRYIAE LTKTSLYQAQ KFSRKTIEHQ IPPEEIISIH DATA SEQUENCE RKVLKELYPS LPEDVFHSLD FLIEVMIGYG M 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.352 176.300 0.087 0.000 2.045 2 D CA 0.000 54.040 54.000 0.066 0.000 0.868 2 D CB 0.000 40.841 40.800 0.068 0.000 0.688 3 F N 3.307 123.250 119.950 -0.012 0.000 2.134 3 F HA 0.116 4.643 4.527 0.001 0.000 0.299 3 F C 2.289 178.058 175.800 -0.052 0.000 1.097 3 F CA 1.720 59.696 58.000 -0.041 0.000 1.264 3 F CB -0.084 38.891 39.000 -0.042 0.000 1.001 3 F HN -0.106 nan 8.300 nan 0.000 0.479 4 R N 0.583 121.030 120.500 -0.089 0.000 2.117 4 R HA -0.183 4.157 4.340 0.001 0.000 0.243 4 R C 1.990 178.180 176.300 -0.183 0.000 1.143 4 R CA 1.752 57.754 56.100 -0.163 0.000 0.968 4 R CB -0.814 29.479 30.300 -0.013 0.000 0.863 4 R HN 0.476 nan 8.270 nan 0.000 0.444 5 E N 0.441 120.571 120.200 -0.116 0.000 2.106 5 E HA -0.100 4.251 4.350 0.001 0.000 0.192 5 E C 2.268 178.800 176.600 -0.112 0.000 0.984 5 E CA 0.817 57.169 56.400 -0.081 0.000 0.806 5 E CB -0.350 29.326 29.700 -0.040 0.000 0.750 5 E HN 0.126 nan 8.360 nan 0.000 0.458 6 V N 2.267 122.071 119.914 -0.183 0.000 2.252 6 V HA -0.257 3.863 4.120 0.001 0.000 0.249 6 V C 2.450 178.420 176.094 -0.206 0.000 1.056 6 V CA 1.462 63.644 62.300 -0.197 0.000 1.022 6 V CB -0.395 31.276 31.823 -0.253 0.000 0.641 6 V HN 0.223 nan 8.190 nan 0.000 0.445 7 I N -0.196 120.140 120.570 -0.389 0.000 2.315 7 I HA -0.172 3.998 4.170 0.001 0.000 0.248 7 I C 2.521 178.688 176.117 0.084 0.000 1.117 7 I CA 1.563 62.730 61.300 -0.222 0.000 1.404 7 I CB -0.967 36.749 38.000 -0.472 0.000 1.071 7 I HN 0.505 nan 8.210 nan 0.000 0.419 8 E N 0.285 120.494 120.200 0.014 0.000 2.072 8 E HA -0.233 4.117 4.350 0.001 0.000 0.191 8 E C 2.094 178.776 176.600 0.135 0.000 0.985 8 E CA 1.060 57.518 56.400 0.097 0.000 0.801 8 E CB -0.116 29.610 29.700 0.044 0.000 0.750 8 E HN 0.643 nan 8.360 nan 0.000 0.452 9 Q N 0.902 120.738 119.800 0.060 0.000 2.119 9 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 9 Q C 2.139 178.192 176.000 0.088 0.000 0.972 9 Q CA 1.133 56.963 55.803 0.045 0.000 0.847 9 Q CB -0.274 28.448 28.738 -0.027 0.000 0.903 9 Q HN -0.035 nan 8.270 nan 0.000 0.433 10 R N 0.499 121.067 120.500 0.113 0.000 2.081 10 R HA -0.180 4.160 4.340 0.001 0.000 0.235 10 R C 1.940 178.315 176.300 0.126 0.000 1.131 10 R CA 1.547 57.737 56.100 0.150 0.000 0.960 10 R CB -1.092 29.342 30.300 0.223 0.000 0.856 10 R HN 0.429 nan 8.270 nan 0.000 0.436 11 Y N 0.567 120.857 120.300 -0.016 0.000 2.181 11 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 11 Y C 2.459 178.276 175.900 -0.138 0.000 1.146 11 Y CA 2.334 60.248 58.100 -0.309 0.000 1.164 11 Y CB -0.566 37.705 38.460 -0.315 0.000 0.982 11 Y HN 0.331 nan 8.280 nan 0.000 0.515 12 H N 0.493 119.532 119.070 -0.051 0.000 2.319 12 H HA -0.233 4.323 4.556 0.000 0.000 0.299 12 H C 2.216 177.454 175.328 -0.151 0.000 1.092 12 H CA 2.282 58.271 56.048 -0.099 0.000 1.302 12 H CB -0.335 29.407 29.762 -0.033 0.000 1.373 12 H HN 0.589 nan 8.280 nan 0.000 0.497 13 Q N 0.309 120.185 119.800 0.126 0.000 2.020 13 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 13 Q C 2.743 178.710 176.000 -0.056 0.000 0.982 13 Q CA 1.521 57.360 55.803 0.059 0.000 0.838 13 Q CB -0.093 28.673 28.738 0.047 0.000 0.899 13 Q HN 0.486 nan 8.270 nan 0.000 0.423 14 L N 0.477 121.620 121.223 -0.133 0.000 2.012 14 L HA -0.218 4.122 4.340 0.001 0.000 0.210 14 L C 2.668 179.392 176.870 -0.242 0.000 1.073 14 L CA 0.889 55.623 54.840 -0.178 0.000 0.748 14 L CB -0.593 41.321 42.059 -0.242 0.000 0.891 14 L HN 0.344 nan 8.230 nan 0.000 0.431 15 L N -0.013 120.926 121.223 -0.473 0.000 2.046 15 L HA -0.186 4.155 4.340 0.001 0.000 0.208 15 L C 2.803 179.567 176.870 -0.176 0.000 1.077 15 L CA 2.173 56.764 54.840 -0.414 0.000 0.747 15 L CB -0.524 41.107 42.059 -0.713 0.000 0.896 15 L HN 0.344 nan 8.230 nan 0.000 0.432 16 S N -0.896 114.685 115.700 -0.199 0.000 2.383 16 S HA -0.193 4.278 4.470 0.001 0.000 0.227 16 S C 2.106 176.671 174.600 -0.057 0.000 1.026 16 S CA 0.964 59.090 58.200 -0.123 0.000 0.981 16 S CB -0.643 62.476 63.200 -0.134 0.000 0.818 16 S HN 0.500 nan 8.310 nan 0.000 0.472 17 R N -0.242 120.236 120.500 -0.037 0.000 2.081 17 R HA -0.049 4.291 4.340 0.001 0.000 0.235 17 R C 2.330 178.637 176.300 0.011 0.000 1.131 17 R CA 1.643 57.739 56.100 -0.007 0.000 0.960 17 R CB -0.621 29.686 30.300 0.012 0.000 0.856 17 R HN 0.562 nan 8.270 nan 0.000 0.436 18 Y N 1.554 121.813 120.300 -0.068 0.000 2.145 18 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 18 Y C 1.921 177.802 175.900 -0.032 0.000 1.145 18 Y CA 1.380 59.452 58.100 -0.047 0.000 1.148 18 Y CB -0.302 38.121 38.460 -0.062 0.000 0.981 18 Y HN -0.067 nan 8.280 nan 0.000 0.507 19 I N 0.239 120.698 120.570 -0.185 0.000 2.208 19 I HA -0.346 3.824 4.170 0.001 0.000 0.245 19 I C 2.623 178.615 176.117 -0.208 0.000 1.097 19 I CA 1.387 62.550 61.300 -0.230 0.000 1.363 19 I CB -0.743 37.244 38.000 -0.022 0.000 1.051 19 I HN 0.347 nan 8.210 nan 0.000 0.413 20 A N 0.112 122.853 122.820 -0.132 0.000 1.968 20 A HA -0.152 4.169 4.320 0.001 0.000 0.217 20 A C 2.169 179.683 177.584 -0.117 0.000 1.169 20 A CA 1.464 53.444 52.037 -0.096 0.000 0.638 20 A CB -0.311 18.656 19.000 -0.056 0.000 0.812 20 A HN 0.469 nan 8.150 nan 0.000 0.446 21 E N -0.950 119.159 120.200 -0.151 0.000 2.162 21 E HA 0.257 4.607 4.350 0.001 0.000 0.193 21 E C -0.158 176.349 176.600 -0.156 0.000 0.953 21 E CA -0.007 56.328 56.400 -0.108 0.000 0.849 21 E CB -0.022 29.655 29.700 -0.038 0.000 0.810 21 E HN 0.373 nan 8.360 nan 0.000 0.470 22 L N 2.557 123.570 121.223 -0.351 0.000 3.762 22 L HA -0.198 4.143 4.340 0.001 0.000 0.460 22 L C -0.237 176.596 176.870 -0.061 0.000 1.255 22 L CA 0.467 55.081 54.840 -0.377 0.000 0.783 22 L CB -2.084 39.802 42.059 -0.289 0.000 1.600 22 L HN 0.264 nan 8.230 nan 0.000 0.862 23 T N -5.322 109.270 114.554 0.063 0.000 2.932 23 T HA 0.589 4.939 4.350 0.001 0.000 0.289 23 T C 0.913 175.728 174.700 0.193 0.000 1.039 23 T CA -1.125 61.039 62.100 0.107 0.000 1.024 23 T CB 2.448 71.357 68.868 0.069 0.000 1.090 23 T HN -0.044 nan 8.240 nan 0.000 0.496 24 K N 0.948 121.425 120.400 0.129 0.000 2.103 24 K HA -0.059 4.261 4.320 0.001 0.000 0.207 24 K C 2.570 179.249 176.600 0.131 0.000 1.048 24 K CA 2.104 58.466 56.287 0.124 0.000 0.930 24 K CB -1.286 31.259 32.500 0.075 0.000 0.716 24 K HN 0.922 nan 8.250 nan 0.000 0.444 25 T N -1.733 112.876 114.554 0.092 0.000 2.684 25 T HA -0.197 4.153 4.350 0.001 0.000 0.267 25 T C 2.124 176.916 174.700 0.155 0.000 1.036 25 T CA 1.949 64.096 62.100 0.078 0.000 1.148 25 T CB -0.704 68.186 68.868 0.036 0.000 0.863 25 T HN 0.221 nan 8.240 nan 0.000 0.436 26 S N 1.002 116.804 115.700 0.169 0.000 2.387 26 S HA 0.009 4.479 4.470 0.001 0.000 0.226 26 S C 2.070 176.776 174.600 0.176 0.000 1.026 26 S CA 0.774 59.089 58.200 0.191 0.000 0.972 26 S CB -0.652 62.681 63.200 0.221 0.000 0.814 26 S HN 0.355 nan 8.310 nan 0.000 0.477 27 L N 0.909 122.226 121.223 0.157 0.000 2.042 27 L HA -0.009 4.332 4.340 0.001 0.000 0.210 27 L C 2.159 179.009 176.870 -0.033 0.000 1.076 27 L CA 2.084 56.828 54.840 -0.160 0.000 0.749 27 L CB -1.263 40.680 42.059 -0.192 0.000 0.893 27 L HN 0.537 nan 8.230 nan 0.000 0.432 28 Y N -0.116 120.165 120.300 -0.031 0.000 2.315 28 Y HA -0.287 4.264 4.550 0.001 0.000 0.288 28 Y C 2.342 178.250 175.900 0.014 0.000 1.154 28 Y CA 1.645 59.742 58.100 -0.005 0.000 1.229 28 Y CB -0.059 38.410 38.460 0.015 0.000 0.980 28 Y HN 0.368 nan 8.280 nan 0.000 0.540 29 Q N -0.049 119.829 119.800 0.130 0.000 2.364 29 Q HA -0.129 4.212 4.340 0.001 0.000 0.209 29 Q C 2.441 178.464 176.000 0.037 0.000 0.977 29 Q CA 1.001 56.858 55.803 0.090 0.000 0.885 29 Q CB -0.755 28.044 28.738 0.100 0.000 0.941 29 Q HN 0.647 nan 8.270 nan 0.000 0.464 30 A N 1.111 123.917 122.820 -0.024 0.000 1.978 30 A HA -0.233 4.087 4.320 0.001 0.000 0.220 30 A C 2.093 179.702 177.584 0.042 0.000 1.170 30 A CA 1.336 53.387 52.037 0.023 0.000 0.636 30 A CB -0.323 18.647 19.000 -0.050 0.000 0.810 30 A HN 0.408 nan 8.150 nan 0.000 0.448 31 Q N -0.521 119.201 119.800 -0.131 0.000 2.079 31 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 31 Q C 2.207 178.165 176.000 -0.069 0.000 0.974 31 Q CA 1.431 57.135 55.803 -0.165 0.000 0.840 31 Q CB -0.272 28.223 28.738 -0.406 0.000 0.898 31 Q HN 0.748 nan 8.270 nan 0.000 0.430 32 K N 0.881 121.254 120.400 -0.045 0.000 2.026 32 K HA -0.193 4.127 4.320 0.001 0.000 0.208 32 K C 1.961 178.623 176.600 0.102 0.000 1.048 32 K CA 1.125 57.438 56.287 0.043 0.000 0.929 32 K CB -0.284 32.266 32.500 0.084 0.000 0.713 32 K HN 0.101 nan 8.250 nan 0.000 0.439 33 F N 2.344 122.308 119.950 0.024 0.000 2.065 33 F HA -0.300 4.228 4.527 0.001 0.000 0.298 33 F C 2.609 178.445 175.800 0.059 0.000 1.112 33 F CA 2.612 60.649 58.000 0.063 0.000 1.212 33 F CB -0.643 38.421 39.000 0.106 0.000 0.975 33 F HN 0.250 nan 8.300 nan 0.000 0.476 34 S N 0.402 116.163 115.700 0.102 0.000 2.383 34 S HA -0.252 4.218 4.470 0.001 0.000 0.227 34 S C 2.261 176.825 174.600 -0.060 0.000 1.026 34 S CA 1.037 59.229 58.200 -0.013 0.000 0.981 34 S CB -0.876 62.361 63.200 0.062 0.000 0.818 34 S HN 0.583 nan 8.310 nan 0.000 0.472 35 R N 1.547 122.029 120.500 -0.030 0.000 2.096 35 R HA -0.106 4.234 4.340 0.001 0.000 0.240 35 R C 2.389 178.679 176.300 -0.015 0.000 1.139 35 R CA 1.673 57.761 56.100 -0.020 0.000 0.952 35 R CB -0.300 29.997 30.300 -0.006 0.000 0.854 35 R HN 0.399 nan 8.270 nan 0.000 0.436 36 K N -0.438 119.949 120.400 -0.022 0.000 2.057 36 K HA -0.107 4.213 4.320 0.001 0.000 0.207 36 K C 2.106 178.775 176.600 0.114 0.000 1.049 36 K CA 1.969 58.292 56.287 0.059 0.000 0.931 36 K CB -0.072 32.437 32.500 0.014 0.000 0.714 36 K HN 0.489 nan 8.250 nan 0.000 0.440 37 T N -0.605 113.868 114.554 -0.134 0.000 2.904 37 T HA -0.035 4.316 4.350 0.001 0.000 0.267 37 T C 2.000 176.720 174.700 0.033 0.000 1.059 37 T CA 0.695 62.744 62.100 -0.085 0.000 1.137 37 T CB -0.320 68.374 68.868 -0.290 0.000 0.879 37 T HN 0.079 nan 8.240 nan 0.000 0.467 38 I N 1.319 121.885 120.570 -0.007 0.000 2.286 38 I HA -0.113 4.057 4.170 0.001 0.000 0.248 38 I C 2.868 178.981 176.117 -0.007 0.000 1.115 38 I CA 1.474 62.773 61.300 -0.001 0.000 1.392 38 I CB -0.365 37.627 38.000 -0.012 0.000 1.065 38 I HN 0.295 nan 8.210 nan 0.000 0.418 39 E N -0.055 120.136 120.200 -0.016 0.000 2.110 39 E HA -0.224 4.126 4.350 0.001 0.000 0.193 39 E C 1.577 178.039 176.600 -0.230 0.000 0.988 39 E CA 1.126 57.456 56.400 -0.116 0.000 0.804 39 E CB -0.046 29.575 29.700 -0.133 0.000 0.745 39 E HN 0.594 nan 8.360 nan 0.000 0.458 40 H N 0.174 119.223 119.070 -0.034 0.000 2.543 40 H HA 0.128 4.684 4.556 0.001 0.000 0.269 40 H C -0.061 175.259 175.328 -0.013 0.000 1.005 40 H CA 0.358 56.372 56.048 -0.057 0.000 1.146 40 H CB 0.127 29.941 29.762 0.087 0.000 1.353 40 H HN 0.089 nan 8.280 nan 0.000 0.595 41 Q N -0.500 119.333 119.800 0.054 0.000 2.494 41 Q HA -0.192 4.148 4.340 0.001 0.000 0.272 41 Q C -0.634 175.402 176.000 0.060 0.000 1.145 41 Q CA 0.408 56.230 55.803 0.032 0.000 0.943 41 Q CB -1.983 26.756 28.738 0.001 0.000 1.338 41 Q HN 0.566 nan 8.270 nan 0.000 0.492 42 I N 2.911 123.530 120.570 0.082 0.000 2.396 42 I HA 0.207 4.378 4.170 0.001 0.000 0.289 42 I C -1.239 174.898 176.117 0.035 0.000 1.056 42 I CA -1.736 59.603 61.300 0.065 0.000 1.365 42 I CB 0.339 38.377 38.000 0.063 0.000 1.407 42 I HN -0.074 nan 8.210 nan 0.000 0.509 43 P HA 0.240 nan 4.420 nan 0.000 0.276 43 P C -2.343 174.971 177.300 0.024 0.000 1.252 43 P CA -1.580 61.538 63.100 0.029 0.000 0.802 43 P CB 0.458 32.176 31.700 0.031 0.000 1.035 44 P HA -0.229 nan 4.420 nan 0.000 0.216 44 P C 1.634 178.935 177.300 0.000 0.000 1.157 44 P CA 1.777 64.882 63.100 0.009 0.000 0.880 44 P CB -0.230 31.481 31.700 0.019 0.000 0.791 45 E N 0.333 120.542 120.200 0.015 0.000 2.130 45 E HA -0.256 4.095 4.350 0.001 0.000 0.196 45 E C 1.531 178.135 176.600 0.008 0.000 0.998 45 E CA 1.453 57.858 56.400 0.009 0.000 0.806 45 E CB -1.071 28.638 29.700 0.016 0.000 0.738 45 E HN 0.266 nan 8.360 nan 0.000 0.459 46 E N 0.644 120.851 120.200 0.011 0.000 2.152 46 E HA -0.057 4.293 4.350 0.001 0.000 0.192 46 E C 2.290 178.886 176.600 -0.007 0.000 0.983 46 E CA 0.398 56.803 56.400 0.010 0.000 0.818 46 E CB -0.168 29.542 29.700 0.018 0.000 0.758 46 E HN 0.344 nan 8.360 nan 0.000 0.467 47 I N 1.463 122.024 120.570 -0.015 0.000 2.208 47 I HA -0.254 3.916 4.170 0.001 0.000 0.245 47 I C 2.275 178.350 176.117 -0.070 0.000 1.097 47 I CA 1.000 62.270 61.300 -0.050 0.000 1.363 47 I CB -1.012 36.975 38.000 -0.021 0.000 1.051 47 I HN 0.071 nan 8.210 nan 0.000 0.413 48 I N 0.336 120.889 120.570 -0.028 0.000 2.252 48 I HA -0.182 3.988 4.170 0.001 0.000 0.245 48 I C 2.661 178.813 176.117 0.058 0.000 1.102 48 I CA 1.030 62.333 61.300 0.004 0.000 1.385 48 I CB -1.575 36.421 38.000 -0.006 0.000 1.064 48 I HN 0.137 nan 8.210 nan 0.000 0.414 49 S N 1.264 116.987 115.700 0.038 0.000 2.359 49 S HA -0.140 4.330 4.470 0.001 0.000 0.224 49 S C 2.122 176.752 174.600 0.049 0.000 1.035 49 S CA 1.326 59.557 58.200 0.053 0.000 1.018 49 S CB -0.347 62.874 63.200 0.035 0.000 0.876 49 S HN 0.348 nan 8.310 nan 0.000 0.448 50 I N 0.489 121.059 120.570 -0.000 0.000 2.163 50 I HA -0.259 3.911 4.170 0.001 0.000 0.243 50 I C 2.397 178.513 176.117 -0.002 0.000 1.085 50 I CA 1.781 63.061 61.300 -0.034 0.000 1.347 50 I CB -0.459 37.464 38.000 -0.129 0.000 1.044 50 I HN 0.338 nan 8.210 nan 0.000 0.408 51 H N 0.941 119.939 119.070 -0.119 0.000 2.319 51 H HA -0.216 4.340 4.556 0.000 0.000 0.299 51 H C 2.463 177.881 175.328 0.151 0.000 1.092 51 H CA 2.052 58.138 56.048 0.063 0.000 1.302 51 H CB -0.036 29.749 29.762 0.038 0.000 1.373 51 H HN 0.069 nan 8.280 nan 0.000 0.497 52 R N 0.659 121.309 120.500 0.251 0.000 2.083 52 R HA -0.204 4.136 4.340 0.001 0.000 0.237 52 R C 2.358 178.800 176.300 0.236 0.000 1.137 52 R CA 2.122 58.393 56.100 0.285 0.000 0.951 52 R CB -0.222 30.231 30.300 0.255 0.000 0.851 52 R HN 0.336 nan 8.270 nan 0.000 0.434 53 K N -0.123 120.356 120.400 0.132 0.000 2.002 53 K HA -0.115 4.206 4.320 0.001 0.000 0.209 53 K C 1.980 178.627 176.600 0.079 0.000 1.048 53 K CA 1.813 58.148 56.287 0.079 0.000 0.930 53 K CB -0.105 32.431 32.500 0.060 0.000 0.714 53 K HN 0.061 nan 8.250 nan 0.000 0.438 54 V N 1.486 121.449 119.914 0.082 0.000 2.287 54 V HA -0.252 3.868 4.120 0.001 0.000 0.248 54 V C 2.334 178.422 176.094 -0.010 0.000 1.053 54 V CA 1.723 64.052 62.300 0.048 0.000 1.027 54 V CB -0.505 31.376 31.823 0.096 0.000 0.646 54 V HN 0.372 nan 8.190 nan 0.000 0.447 55 L N 0.304 121.531 121.223 0.006 0.000 2.042 55 L HA -0.182 4.158 4.340 0.001 0.000 0.210 55 L C 2.414 179.492 176.870 0.347 0.000 1.076 55 L CA 2.128 57.051 54.840 0.140 0.000 0.749 55 L CB -0.637 41.473 42.059 0.085 0.000 0.893 55 L HN 0.231 nan 8.230 nan 0.000 0.432 56 K N 0.151 120.753 120.400 0.336 0.000 2.057 56 K HA -0.188 4.132 4.320 0.001 0.000 0.207 56 K C 1.999 178.613 176.600 0.023 0.000 1.049 56 K CA 1.836 58.161 56.287 0.062 0.000 0.931 56 K CB -0.262 32.039 32.500 -0.331 0.000 0.714 56 K HN 0.495 nan 8.250 nan 0.000 0.440 57 E N -0.163 120.048 120.200 0.019 0.000 2.031 57 E HA -0.156 4.194 4.350 0.001 0.000 0.193 57 E C 2.015 178.587 176.600 -0.048 0.000 0.994 57 E CA 1.569 57.973 56.400 0.007 0.000 0.800 57 E CB -0.152 29.590 29.700 0.071 0.000 0.752 57 E HN 0.212 nan 8.360 nan 0.000 0.447 58 L N -0.579 120.568 121.223 -0.128 0.000 2.083 58 L HA -0.151 4.190 4.340 0.001 0.000 0.209 58 L C 0.549 177.032 176.870 -0.644 0.000 1.083 58 L CA 0.955 55.549 54.840 -0.411 0.000 0.752 58 L CB -0.031 41.725 42.059 -0.505 0.000 0.899 58 L HN 0.161 nan 8.230 nan 0.000 0.433 59 Y N -1.818 118.505 120.300 0.039 0.000 2.658 59 Y HA 0.277 4.827 4.550 0.000 0.000 0.362 59 Y C -1.777 174.182 175.900 0.098 0.000 1.017 59 Y CA -2.025 56.116 58.100 0.068 0.000 1.134 59 Y CB 0.194 38.701 38.460 0.077 0.000 1.144 59 Y HN -0.074 nan 8.280 nan 0.000 0.655 60 P HA -0.129 nan 4.420 nan 0.000 0.221 60 P C 0.791 178.132 177.300 0.067 0.000 1.145 60 P CA 1.508 64.634 63.100 0.043 0.000 0.795 60 P CB 0.336 32.034 31.700 -0.004 0.000 0.775 61 S N -2.282 113.490 115.700 0.119 0.000 2.602 61 S HA 0.224 4.694 4.470 0.001 0.000 0.240 61 S C 0.508 175.192 174.600 0.140 0.000 0.992 61 S CA -0.427 57.834 58.200 0.103 0.000 0.971 61 S CB -0.663 62.579 63.200 0.070 0.000 0.855 61 S HN 0.009 nan 8.310 nan 0.000 0.481 62 L N 2.411 123.770 121.223 0.226 0.000 2.483 62 L HA 0.212 4.553 4.340 0.001 0.000 0.276 62 L C -2.149 174.851 176.870 0.217 0.000 1.213 62 L CA -1.634 53.331 54.840 0.209 0.000 0.843 62 L CB -0.195 42.009 42.059 0.241 0.000 1.107 62 L HN 0.023 nan 8.230 nan 0.000 0.487 63 P HA -0.036 nan 4.420 nan 0.000 0.266 63 P C 0.212 177.599 177.300 0.145 0.000 1.195 63 P CA -0.066 63.089 63.100 0.091 0.000 0.768 63 P CB 0.496 32.218 31.700 0.037 0.000 0.838 64 E N 1.449 121.710 120.200 0.102 0.000 2.268 64 E HA -0.146 4.204 4.350 0.001 0.000 0.195 64 E C 0.938 177.495 176.600 -0.072 0.000 0.995 64 E CA 0.980 57.410 56.400 0.050 0.000 0.836 64 E CB -0.177 29.445 29.700 -0.130 0.000 0.763 64 E HN 0.448 nan 8.360 nan 0.000 0.491 65 D N 0.234 120.651 120.400 0.027 0.000 2.190 65 D HA -0.146 4.494 4.640 0.001 0.000 0.200 65 D C 1.983 178.293 176.300 0.016 0.000 0.992 65 D CA 0.636 54.689 54.000 0.087 0.000 0.854 65 D CB -0.161 40.688 40.800 0.081 0.000 0.936 65 D HN 0.035 nan 8.370 nan 0.000 0.462 66 V N 0.290 120.148 119.914 -0.093 0.000 2.287 66 V HA -0.255 3.865 4.120 0.001 0.000 0.248 66 V C 2.069 177.971 176.094 -0.320 0.000 1.053 66 V CA 1.482 63.613 62.300 -0.282 0.000 1.027 66 V CB -0.580 30.923 31.823 -0.533 0.000 0.646 66 V HN 0.118 nan 8.190 nan 0.000 0.447 67 F N -0.797 119.139 119.950 -0.024 0.000 2.206 67 F HA -0.076 4.451 4.527 0.000 0.000 0.298 67 F C 2.548 178.375 175.800 0.046 0.000 1.090 67 F CA 1.390 59.383 58.000 -0.012 0.000 1.323 67 F CB -0.924 38.039 39.000 -0.063 0.000 1.028 67 F HN 0.194 nan 8.300 nan 0.000 0.492 68 H N 0.072 119.265 119.070 0.204 0.000 2.353 68 H HA -0.166 4.390 4.556 0.000 0.000 0.298 68 H C 2.553 177.952 175.328 0.118 0.000 1.103 68 H CA 1.675 57.806 56.048 0.138 0.000 1.293 68 H CB -1.035 28.786 29.762 0.098 0.000 1.372 68 H HN 0.303 nan 8.280 nan 0.000 0.501 69 S N 0.506 116.316 115.700 0.184 0.000 2.382 69 S HA -0.088 4.382 4.470 0.001 0.000 0.228 69 S C 2.303 176.996 174.600 0.154 0.000 1.027 69 S CA 0.934 59.211 58.200 0.129 0.000 0.991 69 S CB -0.671 62.553 63.200 0.040 0.000 0.823 69 S HN 0.326 nan 8.310 nan 0.000 0.469 70 L N 1.240 122.533 121.223 0.117 0.000 2.156 70 L HA -0.055 4.285 4.340 0.001 0.000 0.208 70 L C 2.363 179.322 176.870 0.148 0.000 1.095 70 L CA 1.258 56.167 54.840 0.116 0.000 0.770 70 L CB -0.702 41.426 42.059 0.116 0.000 0.914 70 L HN 0.263 nan 8.230 nan 0.000 0.439 71 D N 0.001 120.516 120.400 0.193 0.000 2.123 71 D HA -0.238 4.403 4.640 0.001 0.000 0.196 71 D C 1.915 178.311 176.300 0.160 0.000 0.992 71 D CA 1.354 55.461 54.000 0.177 0.000 0.833 71 D CB -0.178 40.751 40.800 0.215 0.000 0.954 71 D HN 0.205 nan 8.370 nan 0.000 0.455 72 F N 0.902 120.892 119.950 0.066 0.000 2.146 72 F HA -0.119 4.409 4.527 0.001 0.000 0.298 72 F C 2.113 177.934 175.800 0.036 0.000 1.096 72 F CA 0.609 58.636 58.000 0.044 0.000 1.275 72 F CB -0.231 38.790 39.000 0.035 0.000 1.008 72 F HN -0.107 nan 8.300 nan 0.000 0.480 73 L N 0.469 121.774 121.223 0.138 0.000 2.083 73 L HA -0.173 4.167 4.340 0.001 0.000 0.209 73 L C 2.119 178.968 176.870 -0.035 0.000 1.083 73 L CA 1.704 56.568 54.840 0.039 0.000 0.752 73 L CB -0.859 41.230 42.059 0.051 0.000 0.899 73 L HN 0.223 nan 8.230 nan 0.000 0.433 74 I N -0.547 120.018 120.570 -0.009 0.000 2.163 74 I HA -0.317 3.853 4.170 0.001 0.000 0.243 74 I C 2.495 178.580 176.117 -0.054 0.000 1.085 74 I CA 1.543 62.835 61.300 -0.013 0.000 1.347 74 I CB -0.298 37.716 38.000 0.023 0.000 1.044 74 I HN 0.293 nan 8.210 nan 0.000 0.408 75 E N 0.572 120.703 120.200 -0.115 0.000 2.085 75 E HA -0.185 4.165 4.350 0.001 0.000 0.194 75 E C 2.147 178.633 176.600 -0.190 0.000 0.994 75 E CA 1.403 57.698 56.400 -0.175 0.000 0.801 75 E CB -0.144 29.391 29.700 -0.275 0.000 0.743 75 E HN 0.273 nan 8.360 nan 0.000 0.453 76 V N 0.413 120.177 119.914 -0.250 0.000 2.287 76 V HA -0.300 3.820 4.120 0.001 0.000 0.248 76 V C 2.255 178.384 176.094 0.058 0.000 1.053 76 V CA 1.825 64.056 62.300 -0.116 0.000 1.027 76 V CB -0.487 31.286 31.823 -0.082 0.000 0.646 76 V HN 0.380 nan 8.190 nan 0.000 0.447 77 M N -0.935 118.686 119.600 0.034 0.000 2.374 77 M HA -0.053 4.428 4.480 0.001 0.000 0.264 77 M C 2.143 178.520 176.300 0.128 0.000 1.067 77 M CA 1.437 56.797 55.300 0.100 0.000 1.103 77 M CB -1.139 31.459 32.600 -0.004 0.000 1.402 77 M HN 0.315 nan 8.290 nan 0.000 0.444 78 I N 0.266 120.866 120.570 0.050 0.000 2.145 78 I HA -0.281 3.889 4.170 0.001 0.000 0.244 78 I C 2.537 178.672 176.117 0.030 0.000 1.075 78 I CA 1.656 62.974 61.300 0.029 0.000 1.332 78 I CB -1.118 36.878 38.000 -0.007 0.000 1.033 78 I HN 0.353 nan 8.210 nan 0.000 0.410 79 G N -0.421 108.387 108.800 0.014 0.000 2.475 79 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 79 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 79 G C 1.414 176.231 174.900 -0.137 0.000 1.125 79 G CA 0.805 45.858 45.100 -0.078 0.000 0.755 79 G HN 0.393 nan 8.290 nan 0.000 0.565 80 Y N 0.199 120.483 120.300 -0.027 0.000 2.544 80 Y HA 0.228 4.778 4.550 0.000 0.000 0.286 80 Y C 2.626 178.516 175.900 -0.017 0.000 1.141 80 Y CA 0.435 58.523 58.100 -0.020 0.000 1.299 80 Y CB 0.456 38.904 38.460 -0.020 0.000 1.030 80 Y HN 0.211 nan 8.280 nan 0.000 0.543 81 G N -0.400 108.462 108.800 0.104 0.000 3.337 81 G HA2 0.399 4.359 3.960 0.001 0.000 0.246 81 G HA3 0.399 4.359 3.960 0.001 0.000 0.246 81 G C 0.052 174.967 174.900 0.025 0.000 1.131 81 G CA -0.004 45.133 45.100 0.062 0.000 0.773 81 G HN 0.266 nan 8.290 nan 0.000 0.544 82 M N 0.000 119.602 119.600 0.003 0.000 0.000 82 M HA 0.000 4.480 4.480 0.001 0.000 0.000 82 M CA 0.000 55.293 55.300 -0.012 0.000 0.000 82 M CB 0.000 32.593 32.600 -0.012 0.000 0.000 82 M HN 0.000 nan 8.290 nan 0.000 0.000