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 1v8p_1_E DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVLSSFKVL EDPPLDEVLR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 V N 1.720 121.631 119.914 -0.005 0.000 2.614 3 V HA 0.245 4.365 4.120 0.000 0.000 0.291 3 V C 0.875 176.930 176.094 -0.065 0.000 1.049 3 V CA 0.881 63.178 62.300 -0.005 0.000 1.038 3 V CB 0.965 32.794 31.823 0.010 0.000 0.980 3 V HN 1.038 nan 8.190 nan 0.000 0.481 4 E N 2.384 122.515 120.200 -0.115 0.000 2.414 4 E HA 0.188 4.538 4.350 0.000 0.000 0.208 4 E C -0.890 175.405 176.600 -0.508 0.000 0.820 4 E CA 0.152 56.335 56.400 -0.362 0.000 1.143 4 E CB 0.826 30.187 29.700 -0.565 0.000 1.150 4 E HN 0.717 nan 8.360 nan 0.000 0.540 5 Y N 0.667 120.968 120.300 0.001 0.000 2.409 5 Y HA 0.428 4.978 4.550 0.000 0.000 0.343 5 Y C -0.621 175.301 175.900 0.036 0.000 0.973 5 Y CA -1.277 56.828 58.100 0.009 0.000 1.064 5 Y CB 1.678 40.137 38.460 -0.002 0.000 1.207 5 Y HN -0.081 nan 8.280 nan 0.000 0.452 6 L N 4.257 125.598 121.223 0.196 0.000 2.280 6 L HA 0.664 5.004 4.340 0.000 0.000 0.287 6 L C -1.270 175.697 176.870 0.161 0.000 1.023 6 L CA -0.644 54.292 54.840 0.161 0.000 0.819 6 L CB 0.821 42.959 42.059 0.131 0.000 1.212 6 L HN 0.448 nan 8.230 nan 0.000 0.420 7 V N 4.902 124.894 119.914 0.130 0.000 2.439 7 V HA 0.407 4.527 4.120 0.000 0.000 0.282 7 V C -0.033 176.064 176.094 0.004 0.000 1.039 7 V CA -0.666 61.649 62.300 0.024 0.000 0.913 7 V CB 1.314 33.109 31.823 -0.046 0.000 0.983 7 V HN 0.886 nan 8.190 nan 0.000 0.460 8 D N 4.463 124.775 120.400 -0.146 0.000 2.506 8 D HA 0.468 5.108 4.640 0.000 0.000 0.272 8 D C 1.128 177.267 176.300 -0.269 0.000 1.214 8 D CA -0.030 53.712 54.000 -0.430 0.000 1.067 8 D CB 1.417 41.618 40.800 -0.999 0.000 1.117 8 D HN 0.427 nan 8.370 nan 0.000 0.578 9 A N -0.132 122.520 122.820 -0.279 0.000 1.933 9 A HA -0.116 4.204 4.320 0.000 0.000 0.218 9 A C 2.133 179.658 177.584 -0.099 0.000 1.175 9 A CA 2.431 54.391 52.037 -0.130 0.000 0.628 9 A CB -1.234 17.704 19.000 -0.104 0.000 0.814 9 A HN 0.645 nan 8.150 nan 0.000 0.444 10 S N 0.230 115.845 115.700 -0.143 0.000 2.368 10 S HA 0.050 4.520 4.470 0.000 0.000 0.224 10 S C 2.106 176.699 174.600 -0.013 0.000 1.029 10 S CA 1.267 59.420 58.200 -0.078 0.000 0.988 10 S CB -0.680 62.462 63.200 -0.097 0.000 0.838 10 S HN 0.844 nan 8.310 nan 0.000 0.462 11 A N 2.312 125.092 122.820 -0.067 0.000 1.898 11 A HA 0.152 4.472 4.320 0.000 0.000 0.216 11 A C 2.259 179.816 177.584 -0.044 0.000 1.181 11 A CA 1.263 53.266 52.037 -0.057 0.000 0.620 11 A CB -0.861 18.079 19.000 -0.100 0.000 0.819 11 A HN 0.473 nan 8.150 nan 0.000 0.442 12 L N -1.472 119.698 121.223 -0.088 0.000 2.042 12 L HA -0.194 4.147 4.340 0.000 0.000 0.210 12 L C 2.291 179.186 176.870 0.042 0.000 1.076 12 L CA 2.273 57.034 54.840 -0.133 0.000 0.749 12 L CB -1.290 40.637 42.059 -0.219 0.000 0.893 12 L HN 0.508 nan 8.230 nan 0.000 0.432 13 Y N 0.460 120.734 120.300 -0.043 0.000 2.128 13 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 13 Y C 2.651 178.600 175.900 0.081 0.000 1.154 13 Y CA 1.862 59.976 58.100 0.025 0.000 1.149 13 Y CB -0.622 37.847 38.460 0.015 0.000 0.976 13 Y HN 0.308 nan 8.280 nan 0.000 0.505 14 A N -0.142 122.798 122.820 0.200 0.000 1.865 14 A HA -0.195 4.125 4.320 0.000 0.000 0.217 14 A C 2.237 179.987 177.584 0.276 0.000 1.191 14 A CA 1.929 54.082 52.037 0.193 0.000 0.623 14 A CB -1.235 17.845 19.000 0.134 0.000 0.826 14 A HN 0.475 nan 8.150 nan 0.000 0.444 15 L N -0.499 120.852 121.223 0.214 0.000 2.265 15 L HA -0.165 4.175 4.340 0.000 0.000 0.215 15 L C 2.845 180.071 176.870 0.592 0.000 1.117 15 L CA 0.671 55.717 54.840 0.344 0.000 0.782 15 L CB -0.524 41.472 42.059 -0.106 0.000 0.914 15 L HN 0.432 nan 8.230 nan 0.000 0.441 16 A N 0.183 123.225 122.820 0.371 0.000 2.131 16 A HA -0.052 4.268 4.320 0.000 0.000 0.220 16 A C 2.040 179.858 177.584 0.390 0.000 1.158 16 A CA 1.624 53.888 52.037 0.377 0.000 0.665 16 A CB -0.429 18.638 19.000 0.111 0.000 0.795 16 A HN 0.394 nan 8.150 nan 0.000 0.460 17 A N -2.008 120.964 122.820 0.253 0.000 2.574 17 A HA 0.401 4.721 4.320 0.000 0.000 0.283 17 A C 0.649 178.103 177.584 -0.216 0.000 1.270 17 A CA -0.202 51.843 52.037 0.013 0.000 0.945 17 A CB -0.077 18.857 19.000 -0.110 0.000 1.127 17 A HN 0.527 nan 8.150 nan 0.000 0.522 18 H N -2.906 116.367 119.070 0.338 0.000 3.124 18 H HA 0.048 4.605 4.556 0.000 0.000 0.250 18 H C 0.813 176.193 175.328 0.086 0.000 1.184 18 H CA -0.324 55.894 56.048 0.283 0.000 1.013 18 H CB -0.156 29.831 29.762 0.376 0.000 1.891 18 H HN 0.517 nan 8.280 nan 0.000 0.687 19 Y N 3.161 123.425 120.300 -0.059 0.000 1.980 19 Y HA -0.419 4.131 4.550 0.000 0.000 0.249 19 Y C 1.929 177.273 175.900 -0.928 0.000 1.215 19 Y CA 2.594 60.246 58.100 -0.747 0.000 1.075 19 Y CB -0.139 38.133 38.460 -0.314 0.000 0.894 19 Y HN 0.175 nan 8.280 nan 0.000 0.503 20 D N -0.157 120.111 120.400 -0.220 0.000 2.239 20 D HA -0.198 4.442 4.640 0.000 0.000 0.202 20 D C 1.593 177.752 176.300 -0.235 0.000 0.993 20 D CA 1.788 55.669 54.000 -0.199 0.000 0.874 20 D CB -0.326 40.447 40.800 -0.046 0.000 0.922 20 D HN 0.539 nan 8.370 nan 0.000 0.464 21 K N -0.024 120.272 120.400 -0.173 0.000 2.487 21 K HA 0.007 4.327 4.320 0.000 0.000 0.192 21 K C 1.324 177.973 176.600 0.081 0.000 1.027 21 K CA 0.150 56.437 56.287 0.000 0.000 1.054 21 K CB 0.259 32.857 32.500 0.162 0.000 0.824 21 K HN 0.474 nan 8.250 nan 0.000 0.510 22 W N -0.730 120.535 121.300 -0.058 0.000 1.686 22 W HA 0.128 4.788 4.660 0.000 0.000 0.209 22 W C 0.938 177.318 176.519 -0.232 0.000 0.828 22 W CA -0.256 57.046 57.345 -0.073 0.000 0.960 22 W CB -0.660 28.768 29.460 -0.052 0.000 0.883 22 W HN -0.134 nan 8.180 nan 0.000 0.533 23 I N 2.075 122.244 120.570 -0.668 0.000 2.315 23 I HA -0.290 3.881 4.170 0.000 0.000 0.251 23 I C 2.105 178.054 176.117 -0.279 0.000 1.125 23 I CA 2.200 63.154 61.300 -0.577 0.000 1.392 23 I CB -0.842 36.637 38.000 -0.869 0.000 1.065 23 I HN -0.096 nan 8.210 nan 0.000 0.424 24 K N 0.215 120.417 120.400 -0.329 0.000 2.515 24 K HA -0.076 4.244 4.320 0.000 0.000 0.196 24 K C 0.886 177.258 176.600 -0.379 0.000 1.038 24 K CA 1.123 57.197 56.287 -0.356 0.000 0.967 24 K CB -0.363 31.873 32.500 -0.440 0.000 0.780 24 K HN 0.527 nan 8.250 nan 0.000 0.483 25 H N 0.755 119.824 119.070 -0.002 0.000 2.785 25 H HA 0.153 4.709 4.556 0.000 0.000 0.268 25 H C 1.413 176.747 175.328 0.010 0.000 1.153 25 H CA -0.001 56.062 56.048 0.025 0.000 1.111 25 H CB 0.473 30.267 29.762 0.053 0.000 1.633 25 H HN 0.339 nan 8.280 nan 0.000 0.576 26 R N 1.129 121.659 120.500 0.051 0.000 2.133 26 R HA -0.133 4.207 4.340 0.000 0.000 0.247 26 R C 1.065 177.341 176.300 -0.040 0.000 1.151 26 R CA 1.492 57.561 56.100 -0.052 0.000 0.971 26 R CB -0.139 30.109 30.300 -0.088 0.000 0.866 26 R HN 0.026 nan 8.270 nan 0.000 0.447 27 E N 1.162 121.370 120.200 0.014 0.000 2.331 27 E HA -0.142 4.208 4.350 0.000 0.000 0.199 27 E C 1.166 177.796 176.600 0.049 0.000 1.008 27 E CA 1.246 57.662 56.400 0.028 0.000 0.843 27 E CB 0.063 29.783 29.700 0.033 0.000 0.761 27 E HN 0.620 nan 8.360 nan 0.000 0.507 28 K N -0.131 120.320 120.400 0.085 0.000 2.374 28 K HA 0.112 4.432 4.320 0.000 0.000 0.196 28 K C -0.035 176.666 176.600 0.168 0.000 1.023 28 K CA -0.103 56.257 56.287 0.122 0.000 1.103 28 K CB 0.699 33.316 32.500 0.195 0.000 0.848 28 K HN -0.108 nan 8.250 nan 0.000 0.528 29 L N 1.032 122.314 121.223 0.098 0.000 2.307 29 L HA 0.518 4.858 4.340 0.000 0.000 0.284 29 L C -0.289 176.696 176.870 0.191 0.000 1.023 29 L CA -0.837 54.078 54.840 0.126 0.000 0.810 29 L CB 1.339 43.350 42.059 -0.079 0.000 1.231 29 L HN 0.001 nan 8.230 nan 0.000 0.423 30 A N 4.100 127.074 122.820 0.257 0.000 2.527 30 A HA 0.966 5.286 4.320 0.000 0.000 0.293 30 A C -0.692 177.004 177.584 0.187 0.000 1.117 30 A CA -0.499 51.671 52.037 0.222 0.000 0.723 30 A CB 1.781 20.846 19.000 0.108 0.000 1.313 30 A HN 0.672 nan 8.150 nan 0.000 0.411 31 I N -1.949 118.677 120.570 0.093 0.000 3.322 31 I HA 0.725 4.895 4.170 0.000 0.000 0.313 31 I C -1.080 175.022 176.117 -0.024 0.000 1.129 31 I CA -1.169 60.145 61.300 0.023 0.000 0.963 31 I CB 1.538 39.477 38.000 -0.101 0.000 1.273 31 I HN 0.522 nan 8.210 nan 0.000 0.473 32 L N 0.881 122.089 121.223 -0.024 0.000 2.358 32 L HA 0.422 4.762 4.340 0.000 0.000 0.268 32 L C 1.367 178.205 176.870 -0.054 0.000 1.032 32 L CA -0.892 53.886 54.840 -0.102 0.000 0.805 32 L CB 1.049 42.967 42.059 -0.236 0.000 1.253 32 L HN 0.609 nan 8.230 nan 0.000 0.452 33 H N 0.664 119.772 119.070 0.063 0.000 2.421 33 H HA -0.127 4.429 4.556 0.000 0.000 0.298 33 H C 1.961 177.423 175.328 0.224 0.000 1.087 33 H CA 1.329 57.456 56.048 0.132 0.000 1.330 33 H CB 0.394 30.253 29.762 0.162 0.000 1.388 33 H HN 0.487 nan 8.280 nan 0.000 0.526 34 L N 0.575 121.974 121.223 0.294 0.000 2.013 34 L HA -0.230 4.110 4.340 0.000 0.000 0.212 34 L C 2.230 179.276 176.870 0.294 0.000 1.073 34 L CA 1.755 56.781 54.840 0.309 0.000 0.753 34 L CB -0.562 41.614 42.059 0.195 0.000 0.890 34 L HN 0.275 nan 8.230 nan 0.000 0.432 35 T N 0.470 115.163 114.554 0.232 0.000 2.680 35 T HA -0.290 4.060 4.350 0.000 0.000 0.268 35 T C 1.789 176.525 174.700 0.060 0.000 1.033 35 T CA 2.045 64.245 62.100 0.168 0.000 1.152 35 T CB -0.435 68.495 68.868 0.104 0.000 0.859 35 T HN 0.329 nan 8.240 nan 0.000 0.452 36 I N -0.376 120.194 120.570 -0.001 0.000 2.163 36 I HA -0.213 3.957 4.170 0.000 0.000 0.243 36 I C 2.185 178.202 176.117 -0.167 0.000 1.085 36 I CA 1.706 62.921 61.300 -0.142 0.000 1.347 36 I CB -0.485 37.331 38.000 -0.307 0.000 1.044 36 I HN 0.286 nan 8.210 nan 0.000 0.408 37 Y N 0.818 121.144 120.300 0.044 0.000 2.220 37 Y HA -0.148 4.403 4.550 0.000 0.000 0.291 37 Y C 2.589 178.483 175.900 -0.009 0.000 1.129 37 Y CA 1.009 59.117 58.100 0.015 0.000 1.161 37 Y CB -0.400 38.062 38.460 0.004 0.000 0.997 37 Y HN 0.125 nan 8.280 nan 0.000 0.522 38 E N 0.175 120.451 120.200 0.127 0.000 2.077 38 E HA -0.216 4.134 4.350 0.000 0.000 0.193 38 E C 2.416 179.025 176.600 0.014 0.000 0.989 38 E CA 0.938 57.351 56.400 0.023 0.000 0.800 38 E CB -0.259 29.441 29.700 -0.000 0.000 0.746 38 E HN 0.472 nan 8.360 nan 0.000 0.452 39 A N 1.159 124.007 122.820 0.047 0.000 1.877 39 A HA -0.118 4.202 4.320 0.000 0.000 0.216 39 A C 2.450 180.129 177.584 0.158 0.000 1.186 39 A CA 1.783 53.888 52.037 0.112 0.000 0.620 39 A CB -1.230 17.854 19.000 0.140 0.000 0.822 39 A HN 0.372 nan 8.150 nan 0.000 0.443 40 G N -0.114 108.754 108.800 0.113 0.000 2.440 40 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 40 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 40 G C 1.554 176.562 174.900 0.181 0.000 1.154 40 G CA 1.122 46.303 45.100 0.135 0.000 0.767 40 G HN 0.635 nan 8.290 nan 0.000 0.552 41 N N 1.179 119.968 118.700 0.148 0.000 2.166 41 N HA -0.098 4.642 4.740 0.000 0.000 0.186 41 N C 2.483 178.145 175.510 0.252 0.000 1.019 41 N CA 1.279 54.459 53.050 0.217 0.000 0.856 41 N CB -0.158 38.399 38.487 0.117 0.000 0.993 41 N HN 0.260 nan 8.380 nan 0.000 0.426 42 A N 1.627 124.498 122.820 0.084 0.000 1.898 42 A HA -0.049 4.271 4.320 0.000 0.000 0.216 42 A C 2.327 179.960 177.584 0.081 0.000 1.181 42 A CA 0.565 52.576 52.037 -0.043 0.000 0.620 42 A CB -0.706 18.056 19.000 -0.397 0.000 0.819 42 A HN 0.377 nan 8.150 nan 0.000 0.442 43 L N -1.780 119.579 121.223 0.227 0.000 2.141 43 L HA -0.162 4.178 4.340 0.000 0.000 0.209 43 L C 2.394 179.385 176.870 0.201 0.000 1.094 43 L CA 1.597 56.608 54.840 0.286 0.000 0.763 43 L CB -0.252 41.999 42.059 0.319 0.000 0.908 43 L HN 0.809 nan 8.230 nan 0.000 0.437 44 W N 1.089 122.404 121.300 0.025 0.000 2.388 44 W HA -0.184 4.476 4.660 0.000 0.000 0.294 44 W C 2.285 178.767 176.519 -0.061 0.000 1.212 44 W CA 1.268 58.581 57.345 -0.053 0.000 1.271 44 W CB -0.052 29.374 29.460 -0.056 0.000 1.126 44 W HN -0.106 nan 8.180 nan 0.000 0.535 45 K N 0.215 120.413 120.400 -0.337 0.000 2.097 45 K HA -0.171 4.149 4.320 0.000 0.000 0.205 45 K C 1.868 178.267 176.600 -0.337 0.000 1.050 45 K CA 1.898 57.869 56.287 -0.526 0.000 0.938 45 K CB -0.307 32.038 32.500 -0.259 0.000 0.718 45 K HN 0.277 nan 8.250 nan 0.000 0.442 46 E N 0.641 120.754 120.200 -0.146 0.000 2.077 46 E HA -0.174 4.176 4.350 0.000 0.000 0.193 46 E C 2.090 178.641 176.600 -0.082 0.000 0.989 46 E CA 1.037 57.404 56.400 -0.055 0.000 0.800 46 E CB -0.110 29.631 29.700 0.069 0.000 0.746 46 E HN 0.315 nan 8.360 nan 0.000 0.452 47 A N 1.565 124.310 122.820 -0.124 0.000 1.933 47 A HA -0.174 4.146 4.320 0.000 0.000 0.218 47 A C 2.101 179.513 177.584 -0.286 0.000 1.175 47 A CA 1.042 52.962 52.037 -0.195 0.000 0.628 47 A CB -0.292 18.435 19.000 -0.455 0.000 0.814 47 A HN 0.000 nan 8.150 nan 0.000 0.444 48 R N -0.280 119.954 120.500 -0.442 0.000 2.096 48 R HA -0.016 4.324 4.340 0.000 0.000 0.235 48 R C 1.490 177.642 176.300 -0.248 0.000 1.127 48 R CA 1.125 56.968 56.100 -0.429 0.000 0.968 48 R CB -0.732 29.153 30.300 -0.692 0.000 0.861 48 R HN 0.597 nan 8.270 nan 0.000 0.440 49 L N -0.611 120.488 121.223 -0.207 0.000 2.627 49 L HA 0.176 4.516 4.340 0.000 0.000 0.232 49 L C 1.149 177.983 176.870 -0.060 0.000 1.150 49 L CA 0.519 55.286 54.840 -0.121 0.000 0.917 49 L CB 0.181 42.173 42.059 -0.112 0.000 1.104 49 L HN 0.396 nan 8.230 nan 0.000 0.445 50 G N 0.297 109.072 108.800 -0.041 0.000 2.253 50 G HA2 -0.269 3.691 3.960 0.000 0.000 0.209 50 G HA3 -0.269 3.691 3.960 0.000 0.000 0.209 50 G C 0.527 175.464 174.900 0.063 0.000 0.997 50 G CA -0.294 44.814 45.100 0.013 0.000 0.640 50 G HN 0.342 nan 8.290 nan 0.000 0.496 51 R N 1.429 121.973 120.500 0.073 0.000 2.501 51 R HA 0.245 4.585 4.340 0.000 0.000 0.319 51 R C 2.101 178.529 176.300 0.214 0.000 0.913 51 R CA 0.699 56.874 56.100 0.126 0.000 1.104 51 R CB 0.493 30.878 30.300 0.143 0.000 0.901 51 R HN 0.749 nan 8.270 nan 0.000 0.407 52 V N 0.649 120.642 119.914 0.132 0.000 2.548 52 V HA -0.096 4.024 4.120 0.000 0.000 0.249 52 V C 0.903 177.009 176.094 0.021 0.000 1.055 52 V CA 1.580 63.941 62.300 0.102 0.000 1.065 52 V CB -0.351 31.495 31.823 0.039 0.000 0.681 52 V HN 0.863 nan 8.190 nan 0.000 0.462 53 D N 0.196 120.603 120.400 0.012 0.000 3.071 53 D HA -0.014 4.626 4.640 0.000 0.000 0.259 53 D C 1.382 177.651 176.300 -0.051 0.000 1.331 53 D CA -0.589 53.359 54.000 -0.086 0.000 0.861 53 D CB -0.944 39.823 40.800 -0.056 0.000 1.059 53 D HN 0.790 nan 8.370 nan 0.000 0.486 54 W N -0.106 121.212 121.300 0.029 0.000 2.436 54 W HA 0.160 4.820 4.660 0.000 0.000 0.284 54 W C 1.155 177.706 176.519 0.053 0.000 1.225 54 W CA 0.635 58.009 57.345 0.048 0.000 1.271 54 W CB -0.965 28.530 29.460 0.058 0.000 1.114 54 W HN 0.145 nan 8.180 nan 0.000 0.559 55 A N 2.105 124.454 122.820 -0.784 0.000 1.855 55 A HA 0.023 4.343 4.320 0.000 0.000 0.215 55 A C 2.401 179.862 177.584 -0.205 0.000 1.191 55 A CA 2.936 54.610 52.037 -0.604 0.000 0.613 55 A CB -1.235 17.227 19.000 -0.897 0.000 0.829 55 A HN 0.296 nan 8.150 nan 0.000 0.442 56 A N -0.042 122.655 122.820 -0.205 0.000 1.845 56 A HA 0.137 4.457 4.320 0.000 0.000 0.215 56 A C 2.565 180.145 177.584 -0.005 0.000 1.195 56 A CA 2.418 54.398 52.037 -0.095 0.000 0.616 56 A CB -1.317 17.619 19.000 -0.107 0.000 0.832 56 A HN 1.221 nan 8.150 nan 0.000 0.443 57 A N 0.373 123.203 122.820 0.017 0.000 1.940 57 A HA -0.238 4.083 4.320 0.000 0.000 0.221 57 A C 2.530 180.200 177.584 0.143 0.000 1.190 57 A CA 3.044 55.137 52.037 0.093 0.000 0.647 57 A CB -1.158 17.912 19.000 0.116 0.000 0.821 57 A HN 1.138 nan 8.150 nan 0.000 0.457 58 S N -0.835 114.956 115.700 0.152 0.000 2.387 58 S HA -0.125 4.345 4.470 0.000 0.000 0.226 58 S C 2.005 176.668 174.600 0.104 0.000 1.026 58 S CA 1.057 59.352 58.200 0.158 0.000 0.972 58 S CB -0.418 62.919 63.200 0.228 0.000 0.814 58 S HN 0.592 nan 8.310 nan 0.000 0.477 59 R N 0.089 120.638 120.500 0.081 0.000 2.096 59 R HA -0.119 4.221 4.340 0.000 0.000 0.235 59 R C 2.470 178.811 176.300 0.068 0.000 1.127 59 R CA 1.692 57.827 56.100 0.057 0.000 0.968 59 R CB -0.445 29.872 30.300 0.027 0.000 0.861 59 R HN 0.696 nan 8.270 nan 0.000 0.440 60 H N 0.323 119.387 119.070 -0.009 0.000 2.395 60 H HA -0.017 4.539 4.556 0.000 0.000 0.299 60 H C 1.872 177.210 175.328 0.017 0.000 1.070 60 H CA 1.305 57.338 56.048 -0.026 0.000 1.356 60 H CB -0.129 29.603 29.762 -0.050 0.000 1.401 60 H HN 0.096 nan 8.280 nan 0.000 0.524 61 L N 0.312 121.483 121.223 -0.087 0.000 2.046 61 L HA -0.157 4.183 4.340 0.000 0.000 0.208 61 L C 2.427 179.269 176.870 -0.048 0.000 1.077 61 L CA 1.799 56.575 54.840 -0.105 0.000 0.747 61 L CB -0.435 41.634 42.059 0.017 0.000 0.896 61 L HN 0.345 nan 8.230 nan 0.000 0.432 62 K N 0.431 120.830 120.400 -0.003 0.000 2.103 62 K HA -0.290 4.031 4.320 0.000 0.000 0.207 62 K C 2.201 178.825 176.600 0.040 0.000 1.048 62 K CA 1.923 58.224 56.287 0.023 0.000 0.930 62 K CB -0.048 32.472 32.500 0.034 0.000 0.716 62 K HN 0.233 nan 8.250 nan 0.000 0.444 63 K N 0.233 120.641 120.400 0.012 0.000 2.103 63 K HA -0.063 4.257 4.320 0.000 0.000 0.204 63 K C 1.762 178.468 176.600 0.177 0.000 1.052 63 K CA 0.984 57.304 56.287 0.055 0.000 0.945 63 K CB 0.190 32.681 32.500 -0.016 0.000 0.722 63 K HN -0.003 nan 8.250 nan 0.000 0.443 64 V N 1.615 121.612 119.914 0.138 0.000 2.358 64 V HA -0.211 3.909 4.120 0.000 0.000 0.246 64 V C 2.243 178.632 176.094 0.492 0.000 1.047 64 V CA 1.421 63.970 62.300 0.414 0.000 1.035 64 V CB -0.312 31.665 31.823 0.256 0.000 0.658 64 V HN 0.296 nan 8.190 nan 0.000 0.452 65 L N 0.833 122.195 121.223 0.231 0.000 2.072 65 L HA -0.112 4.228 4.340 0.000 0.000 0.205 65 L C 2.614 179.650 176.870 0.276 0.000 1.079 65 L CA 1.684 56.620 54.840 0.161 0.000 0.752 65 L CB -0.652 41.419 42.059 0.021 0.000 0.906 65 L HN 0.523 nan 8.230 nan 0.000 0.436 66 S N -1.873 113.957 115.700 0.218 0.000 2.537 66 S HA -0.090 4.380 4.470 0.000 0.000 0.240 66 S C 1.745 176.478 174.600 0.221 0.000 0.981 66 S CA 1.054 59.363 58.200 0.183 0.000 0.948 66 S CB -0.262 63.016 63.200 0.130 0.000 0.759 66 S HN 0.299 nan 8.310 nan 0.000 0.531 67 S N 0.449 116.349 115.700 0.333 0.000 2.558 67 S HA 0.381 4.851 4.470 0.000 0.000 0.217 67 S C -0.161 174.490 174.600 0.086 0.000 0.975 67 S CA -0.204 58.126 58.200 0.218 0.000 0.912 67 S CB -0.156 63.201 63.200 0.262 0.000 0.776 67 S HN 0.522 nan 8.310 nan 0.000 0.526 68 F N 1.956 121.958 119.950 0.086 0.000 2.470 68 F HA 0.539 5.066 4.527 0.000 0.000 0.329 68 F C 0.197 176.011 175.800 0.024 0.000 1.072 68 F CA -1.681 56.344 58.000 0.041 0.000 0.989 68 F CB 0.762 39.761 39.000 -0.002 0.000 1.193 68 F HN -0.248 nan 8.300 nan 0.000 0.481 69 K N 1.255 121.772 120.400 0.195 0.000 2.298 69 K HA 0.494 4.814 4.320 0.000 0.000 0.280 69 K C -1.493 175.155 176.600 0.080 0.000 1.032 69 K CA -0.133 56.218 56.287 0.106 0.000 0.958 69 K CB 0.764 33.308 32.500 0.074 0.000 0.978 69 K HN 0.424 nan 8.250 nan 0.000 0.472 70 V N 6.784 126.703 119.914 0.007 0.000 2.328 70 V HA 0.263 4.383 4.120 0.000 0.000 0.278 70 V C 0.353 176.370 176.094 -0.128 0.000 1.021 70 V CA -0.824 61.405 62.300 -0.117 0.000 0.838 70 V CB 0.535 32.209 31.823 -0.248 0.000 0.999 70 V HN 0.712 nan 8.190 nan 0.000 0.447 71 L N 2.841 124.001 121.223 -0.105 0.000 2.470 71 L HA 0.372 4.712 4.340 0.000 0.000 0.243 71 L C 0.798 177.654 176.870 -0.023 0.000 1.227 71 L CA -0.408 54.406 54.840 -0.044 0.000 0.824 71 L CB 0.438 42.484 42.059 -0.021 0.000 1.175 71 L HN 0.576 nan 8.230 nan 0.000 0.503 72 E N 0.019 120.248 120.200 0.048 0.000 2.343 72 E HA 0.061 4.411 4.350 0.000 0.000 0.269 72 E C -1.039 175.634 176.600 0.122 0.000 1.047 72 E CA -0.682 55.785 56.400 0.112 0.000 0.874 72 E CB 0.796 30.547 29.700 0.085 0.000 1.033 72 E HN 0.337 nan 8.360 nan 0.000 0.409 73 D N 3.670 124.173 120.400 0.171 0.000 2.424 73 D HA 0.087 4.727 4.640 0.000 0.000 0.244 73 D C -2.016 174.337 176.300 0.088 0.000 1.134 73 D CA -0.942 53.139 54.000 0.133 0.000 0.881 73 D CB 0.398 41.270 40.800 0.120 0.000 1.191 73 D HN 0.173 nan 8.370 nan 0.000 0.445 74 P HA 0.284 nan 4.420 nan 0.000 0.275 74 P C -2.593 174.712 177.300 0.009 0.000 1.266 74 P CA -1.182 61.960 63.100 0.071 0.000 0.793 74 P CB -0.305 31.433 31.700 0.064 0.000 1.074 75 P HA 0.230 nan 4.420 nan 0.000 0.286 75 P C 0.789 178.031 177.300 -0.098 0.000 1.321 75 P CA -0.310 62.746 63.100 -0.073 0.000 0.790 75 P CB 0.449 32.092 31.700 -0.096 0.000 0.897 76 L N 2.622 123.855 121.223 0.018 0.000 2.064 76 L HA -0.325 4.016 4.340 0.000 0.000 0.216 76 L C 1.853 178.766 176.870 0.072 0.000 1.077 76 L CA 2.056 56.987 54.840 0.152 0.000 0.766 76 L CB -0.413 41.700 42.059 0.091 0.000 0.890 76 L HN 0.328 nan 8.230 nan 0.000 0.435 77 D N -0.261 120.126 120.400 -0.020 0.000 2.230 77 D HA -0.289 4.351 4.640 0.000 0.000 0.189 77 D C 1.991 178.229 176.300 -0.104 0.000 1.006 77 D CA 2.299 56.268 54.000 -0.051 0.000 0.853 77 D CB -0.107 40.655 40.800 -0.063 0.000 0.959 77 D HN 0.488 nan 8.370 nan 0.000 0.449 78 E N -0.204 119.849 120.200 -0.244 0.000 2.046 78 E HA -0.086 4.264 4.350 0.000 0.000 0.190 78 E C 2.580 178.923 176.600 -0.429 0.000 0.982 78 E CA 0.649 56.809 56.400 -0.399 0.000 0.800 78 E CB -0.491 28.721 29.700 -0.814 0.000 0.756 78 E HN 0.267 nan 8.360 nan 0.000 0.449 79 V N 2.706 122.302 119.914 -0.529 0.000 2.324 79 V HA -0.257 3.863 4.120 0.000 0.000 0.250 79 V C 2.528 178.436 176.094 -0.309 0.000 1.060 79 V CA 1.492 63.501 62.300 -0.484 0.000 1.042 79 V CB -0.616 30.771 31.823 -0.728 0.000 0.650 79 V HN 0.280 nan 8.190 nan 0.000 0.450 80 L N -0.273 120.914 121.223 -0.060 0.000 2.191 80 L HA -0.180 4.160 4.340 0.000 0.000 0.212 80 L C 2.699 179.576 176.870 0.012 0.000 1.103 80 L CA 1.784 56.688 54.840 0.106 0.000 0.769 80 L CB -0.461 41.705 42.059 0.179 0.000 0.908 80 L HN 0.343 nan 8.230 nan 0.000 0.438 81 R N -0.848 119.630 120.500 -0.037 0.000 2.066 81 R HA -0.125 4.215 4.340 0.000 0.000 0.232 81 R C 2.130 178.424 176.300 -0.009 0.000 1.131 81 R CA 1.507 57.596 56.100 -0.019 0.000 0.955 81 R CB -0.069 30.216 30.300 -0.025 0.000 0.851 81 R HN 0.239 nan 8.270 nan 0.000 0.432 82 V N 0.933 120.835 119.914 -0.020 0.000 2.490 82 V HA -0.200 3.920 4.120 0.000 0.000 0.250 82 V C 2.391 178.483 176.094 -0.004 0.000 1.061 82 V CA 1.838 64.143 62.300 0.008 0.000 1.064 82 V CB -0.516 31.332 31.823 0.042 0.000 0.670 82 V HN 0.473 nan 8.190 nan 0.000 0.461 83 A N -0.223 122.581 122.820 -0.027 0.000 1.872 83 A HA -0.105 4.215 4.320 0.000 0.000 0.214 83 A C 2.369 179.963 177.584 0.018 0.000 1.187 83 A CA 1.766 53.800 52.037 -0.005 0.000 0.614 83 A CB -0.575 18.422 19.000 -0.004 0.000 0.826 83 A HN 0.316 nan 8.150 nan 0.000 0.442 84 V N 0.253 120.179 119.914 0.021 0.000 2.343 84 V HA -0.262 3.858 4.120 0.000 0.000 0.247 84 V C 2.376 178.480 176.094 0.016 0.000 1.051 84 V CA 2.312 64.625 62.300 0.020 0.000 1.036 84 V CB -0.850 30.984 31.823 0.018 0.000 0.654 84 V HN 0.627 nan 8.190 nan 0.000 0.451 85 E N -0.183 120.026 120.200 0.014 0.000 2.152 85 E HA -0.100 4.250 4.350 0.000 0.000 0.192 85 E C 2.054 178.663 176.600 0.015 0.000 0.983 85 E CA 0.727 57.136 56.400 0.014 0.000 0.818 85 E CB -0.025 29.684 29.700 0.015 0.000 0.758 85 E HN 0.537 nan 8.360 nan 0.000 0.467 86 R N -0.486 120.024 120.500 0.017 0.000 2.432 86 R HA 0.159 4.500 4.340 0.000 0.000 0.260 86 R C 0.662 176.973 176.300 0.019 0.000 0.935 86 R CA 0.403 56.514 56.100 0.018 0.000 1.080 86 R CB 0.967 31.279 30.300 0.020 0.000 1.155 86 R HN 0.132 nan 8.270 nan 0.000 0.531 87 G N 1.962 110.774 108.800 0.020 0.000 2.249 87 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 87 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 87 G C -0.017 174.899 174.900 0.028 0.000 1.036 87 G CA 0.279 45.392 45.100 0.022 0.000 0.824 87 G HN 0.183 nan 8.290 nan 0.000 0.504 88 L N 0.134 121.374 121.223 0.029 0.000 2.334 88 L HA 0.675 5.015 4.340 0.000 0.000 0.270 88 L C 1.435 178.335 176.870 0.050 0.000 1.018 88 L CA -0.587 54.276 54.840 0.038 0.000 0.811 88 L CB 1.528 43.607 42.059 0.034 0.000 1.271 88 L HN 0.345 nan 8.230 nan 0.000 0.443 89 T N -2.660 111.939 114.554 0.076 0.000 2.813 89 T HA 0.060 4.410 4.350 0.000 0.000 0.297 89 T C 0.848 175.603 174.700 0.092 0.000 1.036 89 T CA -0.208 61.954 62.100 0.104 0.000 1.044 89 T CB 0.570 69.538 68.868 0.167 0.000 0.993 89 T HN 0.459 nan 8.240 nan 0.000 0.535 90 F N 0.898 120.797 119.950 -0.085 0.000 2.161 90 F HA -0.061 4.466 4.527 0.000 0.000 0.300 90 F C 1.754 177.499 175.800 -0.091 0.000 1.089 90 F CA 1.233 59.143 58.000 -0.150 0.000 1.282 90 F CB -0.501 38.318 39.000 -0.303 0.000 1.010 90 F HN 0.649 nan 8.300 nan 0.000 0.485 91 Y N 0.609 121.045 120.300 0.227 0.000 2.133 91 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 91 Y C 2.466 178.476 175.900 0.182 0.000 1.134 91 Y CA 1.616 59.835 58.100 0.198 0.000 1.133 91 Y CB -1.142 37.445 38.460 0.212 0.000 0.987 91 Y HN 0.028 nan 8.280 nan 0.000 0.502 92 D N -0.508 120.072 120.400 0.300 0.000 2.144 92 D HA -0.126 4.514 4.640 0.000 0.000 0.199 92 D C 2.250 178.653 176.300 0.172 0.000 0.984 92 D CA 1.336 55.475 54.000 0.232 0.000 0.834 92 D CB -0.491 40.384 40.800 0.124 0.000 0.955 92 D HN 0.308 nan 8.370 nan 0.000 0.465 93 A N 0.410 123.247 122.820 0.029 0.000 1.972 93 A HA -0.138 4.183 4.320 0.000 0.000 0.219 93 A C 2.381 179.921 177.584 -0.074 0.000 1.169 93 A CA 1.476 53.485 52.037 -0.047 0.000 0.635 93 A CB -0.462 18.443 19.000 -0.158 0.000 0.810 93 A HN 0.122 nan 8.150 nan 0.000 0.446 94 S N -1.319 114.280 115.700 -0.169 0.000 2.400 94 S HA -0.178 4.293 4.470 0.000 0.000 0.232 94 S C 1.661 176.177 174.600 -0.139 0.000 1.025 94 S CA 1.711 59.782 58.200 -0.215 0.000 0.993 94 S CB -0.492 62.551 63.200 -0.262 0.000 0.808 94 S HN 0.744 nan 8.310 nan 0.000 0.478 95 Y N 0.990 121.298 120.300 0.013 0.000 2.314 95 Y HA 0.205 4.755 4.550 0.000 0.000 0.294 95 Y C 2.519 178.426 175.900 0.012 0.000 1.119 95 Y CA 0.371 58.484 58.100 0.021 0.000 1.179 95 Y CB -0.701 37.770 38.460 0.019 0.000 1.025 95 Y HN 0.232 nan 8.280 nan 0.000 0.541 96 A N -0.222 122.699 122.820 0.168 0.000 1.858 96 A HA -0.263 4.057 4.320 0.000 0.000 0.216 96 A C 2.039 179.653 177.584 0.050 0.000 1.190 96 A CA 1.848 53.940 52.037 0.091 0.000 0.617 96 A CB -1.390 17.654 19.000 0.074 0.000 0.827 96 A HN 0.558 nan 8.150 nan 0.000 0.443 97 Y N 0.630 120.908 120.300 -0.036 0.000 2.089 97 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 97 Y C 2.429 178.304 175.900 -0.042 0.000 1.139 97 Y CA 2.147 60.215 58.100 -0.052 0.000 1.123 97 Y CB -0.572 37.833 38.460 -0.092 0.000 0.980 97 Y HN 0.054 nan 8.280 nan 0.000 0.493 98 V N 0.653 120.540 119.914 -0.045 0.000 2.282 98 V HA -0.388 3.732 4.120 0.000 0.000 0.249 98 V C 2.678 178.681 176.094 -0.153 0.000 1.057 98 V CA 2.074 64.307 62.300 -0.112 0.000 1.032 98 V CB -1.673 30.138 31.823 -0.021 0.000 0.645 98 V HN 0.610 nan 8.190 nan 0.000 0.447 99 A N -0.543 122.232 122.820 -0.075 0.000 1.877 99 A HA -0.233 4.087 4.320 0.000 0.000 0.216 99 A C 2.175 179.696 177.584 -0.104 0.000 1.186 99 A CA 1.903 53.908 52.037 -0.054 0.000 0.620 99 A CB -0.463 18.545 19.000 0.014 0.000 0.822 99 A HN 0.649 nan 8.150 nan 0.000 0.443 100 E N 0.216 120.335 120.200 -0.134 0.000 2.028 100 E HA -0.158 4.192 4.350 0.000 0.000 0.191 100 E C 2.338 178.817 176.600 -0.202 0.000 0.988 100 E CA 1.563 57.877 56.400 -0.143 0.000 0.799 100 E CB -0.343 29.282 29.700 -0.126 0.000 0.755 100 E HN 0.753 nan 8.360 nan 0.000 0.447 101 S N 0.389 115.871 115.700 -0.362 0.000 2.469 101 S HA -0.062 4.408 4.470 0.000 0.000 0.238 101 S C 1.827 176.292 174.600 -0.224 0.000 0.998 101 S CA 1.143 59.117 58.200 -0.376 0.000 0.957 101 S CB 0.012 62.754 63.200 -0.763 0.000 0.764 101 S HN -0.026 nan 8.310 nan 0.000 0.514 102 S N 0.102 115.692 115.700 -0.184 0.000 2.539 102 S HA 0.499 4.969 4.470 0.000 0.000 0.221 102 S C 1.151 175.696 174.600 -0.092 0.000 0.987 102 S CA 0.094 58.226 58.200 -0.114 0.000 0.929 102 S CB 0.380 63.526 63.200 -0.091 0.000 0.832 102 S HN 1.063 nan 8.310 nan 0.000 0.492 103 G N 1.929 110.670 108.800 -0.099 0.000 2.221 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 103 G C -0.140 174.703 174.900 -0.095 0.000 1.041 103 G CA 0.145 45.193 45.100 -0.086 0.000 0.807 103 G HN 0.447 nan 8.290 nan 0.000 0.502 104 L N -0.932 120.236 121.223 -0.092 0.000 2.332 104 L HA 0.680 5.020 4.340 0.000 0.000 0.269 104 L C 0.667 177.487 176.870 -0.083 0.000 1.016 104 L CA -1.399 53.379 54.840 -0.104 0.000 0.809 104 L CB 1.911 43.929 42.059 -0.068 0.000 1.280 104 L HN -0.078 nan 8.230 nan 0.000 0.447 105 V N 2.861 122.708 119.914 -0.112 0.000 2.364 105 V HA 0.190 4.310 4.120 0.000 0.000 0.272 105 V C 0.203 176.372 176.094 0.124 0.000 1.036 105 V CA -0.399 61.902 62.300 0.002 0.000 0.880 105 V CB 1.477 33.314 31.823 0.023 0.000 0.991 105 V HN 0.433 nan 8.190 nan 0.000 0.460 106 L N 6.768 128.045 121.223 0.090 0.000 2.369 106 L HA 0.335 4.675 4.340 0.000 0.000 0.279 106 L C -0.391 176.530 176.870 0.085 0.000 1.108 106 L CA 0.019 54.916 54.840 0.095 0.000 0.852 106 L CB 1.363 43.462 42.059 0.067 0.000 1.169 106 L HN 0.409 nan 8.230 nan 0.000 0.452 107 V N 4.928 124.888 119.914 0.078 0.000 2.334 107 V HA 0.285 4.405 4.120 0.000 0.000 0.267 107 V C 0.376 176.445 176.094 -0.042 0.000 1.040 107 V CA -0.133 62.171 62.300 0.006 0.000 0.866 107 V CB 1.181 32.980 31.823 -0.040 0.000 1.019 107 V HN 0.831 nan 8.190 nan 0.000 0.468 108 T N 3.464 117.987 114.554 -0.051 0.000 2.906 108 T HA 0.393 4.743 4.350 0.000 0.000 0.295 108 T C 0.105 174.766 174.700 -0.066 0.000 1.061 108 T CA -0.368 61.680 62.100 -0.085 0.000 1.000 108 T CB 2.099 70.914 68.868 -0.089 0.000 1.103 108 T HN 0.508 nan 8.240 nan 0.000 0.486 109 Q N 1.618 121.374 119.800 -0.073 0.000 2.282 109 Q HA 0.281 4.622 4.340 0.000 0.000 0.206 109 Q C -0.298 175.677 176.000 -0.042 0.000 0.878 109 Q CA 0.074 55.849 55.803 -0.045 0.000 0.944 109 Q CB 0.303 29.023 28.738 -0.030 0.000 1.100 109 Q HN 0.618 nan 8.270 nan 0.000 0.509 110 D N -0.594 119.774 120.400 -0.054 0.000 2.274 110 D HA 0.133 4.773 4.640 0.000 0.000 0.239 110 D C 0.351 176.636 176.300 -0.025 0.000 1.104 110 D CA -0.228 53.747 54.000 -0.041 0.000 0.840 110 D CB 1.053 41.822 40.800 -0.052 0.000 1.100 110 D HN -0.151 nan 8.370 nan 0.000 0.477 111 R N 2.385 122.876 120.500 -0.015 0.000 2.193 111 R HA -0.081 4.259 4.340 0.000 0.000 0.229 111 R C 1.435 177.733 176.300 -0.004 0.000 1.110 111 R CA 0.797 56.892 56.100 -0.008 0.000 0.988 111 R CB -0.077 30.220 30.300 -0.004 0.000 0.871 111 R HN 0.454 nan 8.270 nan 0.000 0.458 112 E N 0.026 120.224 120.200 -0.003 0.000 2.051 112 E HA 0.015 4.365 4.350 0.000 0.000 0.189 112 E C 1.640 178.243 176.600 0.005 0.000 0.979 112 E CA 0.873 57.275 56.400 0.004 0.000 0.803 112 E CB -0.090 29.615 29.700 0.008 0.000 0.761 112 E HN 0.204 nan 8.360 nan 0.000 0.451 113 L N -0.065 121.157 121.223 -0.001 0.000 2.005 113 L HA -0.144 4.197 4.340 0.000 0.000 0.207 113 L C 2.451 179.323 176.870 0.002 0.000 1.072 113 L CA 0.922 55.763 54.840 0.002 0.000 0.744 113 L CB -0.419 41.631 42.059 -0.015 0.000 0.895 113 L HN 0.221 nan 8.230 nan 0.000 0.433 114 L N -0.322 120.898 121.223 -0.005 0.000 2.021 114 L HA -0.306 4.034 4.340 0.000 0.000 0.215 114 L C 2.723 179.595 176.870 0.003 0.000 1.074 114 L CA 1.590 56.429 54.840 -0.002 0.000 0.760 114 L CB -0.672 41.384 42.059 -0.006 0.000 0.889 114 L HN 0.313 nan 8.230 nan 0.000 0.433 115 A N -0.782 122.039 122.820 0.003 0.000 2.014 115 A HA -0.141 4.180 4.320 0.000 0.000 0.218 115 A C 2.046 179.634 177.584 0.007 0.000 1.163 115 A CA 1.293 53.333 52.037 0.005 0.000 0.652 115 A CB -0.150 18.853 19.000 0.005 0.000 0.808 115 A HN 0.377 nan 8.150 nan 0.000 0.449 116 K N -0.465 119.942 120.400 0.010 0.000 2.373 116 K HA 0.135 4.455 4.320 0.000 0.000 0.202 116 K C -0.759 175.850 176.600 0.015 0.000 1.025 116 K CA 0.130 56.425 56.287 0.013 0.000 1.115 116 K CB 0.748 33.258 32.500 0.017 0.000 0.858 116 K HN 0.243 nan 8.250 nan 0.000 0.525 117 T N 1.413 115.975 114.554 0.014 0.000 2.815 117 T HA 0.238 4.588 4.350 0.000 0.000 0.289 117 T C -0.554 174.150 174.700 0.007 0.000 1.000 117 T CA -0.725 61.384 62.100 0.014 0.000 0.958 117 T CB 1.511 70.393 68.868 0.023 0.000 0.944 117 T HN -0.081 nan 8.240 nan 0.000 0.442 118 K N 1.957 122.357 120.400 -0.000 0.000 2.466 118 K HA 0.309 4.629 4.320 0.000 0.000 0.278 118 K C 1.336 177.934 176.600 -0.004 0.000 1.048 118 K CA 1.172 57.456 56.287 -0.005 0.000 1.088 118 K CB -0.046 32.446 32.500 -0.013 0.000 0.884 118 K HN 0.948 nan 8.250 nan 0.000 0.478 119 G N 1.835 110.636 108.800 0.001 0.000 2.160 119 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 119 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 119 G C 0.149 175.061 174.900 0.021 0.000 1.008 119 G CA 0.112 45.216 45.100 0.006 0.000 0.724 119 G HN 0.810 nan 8.290 nan 0.000 0.514 120 A N -0.228 122.604 122.820 0.020 0.000 2.371 120 A HA 0.817 5.137 4.320 0.000 0.000 0.257 120 A C 0.571 178.170 177.584 0.025 0.000 1.089 120 A CA 0.248 52.302 52.037 0.028 0.000 0.794 120 A CB 0.449 19.460 19.000 0.019 0.000 1.029 120 A HN 1.744 nan 8.150 nan 0.000 0.488 121 I N -1.111 119.475 120.570 0.028 0.000 2.969 121 I HA 0.709 4.879 4.170 0.000 0.000 0.307 121 I C -0.942 175.166 176.117 -0.016 0.000 1.149 121 I CA -1.187 60.119 61.300 0.009 0.000 1.008 121 I CB 2.391 40.403 38.000 0.019 0.000 1.232 121 I HN 0.678 nan 8.210 nan 0.000 0.435 122 D N 2.630 123.013 120.400 -0.029 0.000 2.432 122 D HA 0.299 4.939 4.640 0.000 0.000 0.258 122 D C 0.976 177.235 176.300 -0.068 0.000 1.146 122 D CA -0.712 53.263 54.000 -0.042 0.000 1.015 122 D CB 1.315 42.096 40.800 -0.031 0.000 1.107 122 D HN 0.296 nan 8.370 nan 0.000 0.529 123 V N -0.207 119.663 119.914 -0.073 0.000 2.380 123 V HA -0.272 3.848 4.120 0.000 0.000 0.251 123 V C 2.378 178.400 176.094 -0.120 0.000 1.063 123 V CA 2.406 64.643 62.300 -0.104 0.000 1.055 123 V CB -1.026 30.751 31.823 -0.077 0.000 0.657 123 V HN 0.721 nan 8.190 nan 0.000 0.455 124 E N 0.352 120.499 120.200 -0.089 0.000 2.017 124 E HA -0.218 4.132 4.350 0.000 0.000 0.193 124 E C 2.245 178.797 176.600 -0.081 0.000 0.997 124 E CA 2.092 58.441 56.400 -0.085 0.000 0.804 124 E CB -0.344 29.326 29.700 -0.050 0.000 0.757 124 E HN 0.600 nan 8.360 nan 0.000 0.448 125 T N 1.384 115.899 114.554 -0.065 0.000 2.737 125 T HA -0.216 4.134 4.350 0.000 0.000 0.269 125 T C 1.787 176.431 174.700 -0.093 0.000 1.040 125 T CA 1.350 63.416 62.100 -0.057 0.000 1.142 125 T CB -0.352 68.495 68.868 -0.036 0.000 0.861 125 T HN 0.161 nan 8.240 nan 0.000 0.456 126 L N 0.718 121.852 121.223 -0.147 0.000 2.027 126 L HA 0.056 4.396 4.340 0.000 0.000 0.206 126 L C 2.222 178.966 176.870 -0.209 0.000 1.074 126 L CA 1.519 56.200 54.840 -0.264 0.000 0.745 126 L CB -0.568 41.280 42.059 -0.352 0.000 0.898 126 L HN 0.225 nan 8.230 nan 0.000 0.433 127 L N -0.745 120.390 121.223 -0.147 0.000 2.079 127 L HA -0.216 4.124 4.340 0.000 0.000 0.210 127 L C 2.605 179.441 176.870 -0.057 0.000 1.081 127 L CA 1.597 56.385 54.840 -0.087 0.000 0.752 127 L CB -0.861 41.133 42.059 -0.108 0.000 0.896 127 L HN 0.462 nan 8.230 nan 0.000 0.433 128 V N -2.516 117.362 119.914 -0.060 0.000 2.379 128 V HA -0.205 3.915 4.120 0.000 0.000 0.245 128 V C 2.492 178.561 176.094 -0.041 0.000 1.044 128 V CA 1.169 63.447 62.300 -0.036 0.000 1.036 128 V CB -0.744 31.062 31.823 -0.028 0.000 0.664 128 V HN 0.348 nan 8.190 nan 0.000 0.453 129 R N 0.267 120.730 120.500 -0.061 0.000 2.091 129 R HA -0.038 4.302 4.340 0.000 0.000 0.238 129 R C 2.437 178.679 176.300 -0.097 0.000 1.136 129 R CA 2.085 58.152 56.100 -0.055 0.000 0.959 129 R CB -0.661 29.619 30.300 -0.033 0.000 0.856 129 R HN 0.490 nan 8.270 nan 0.000 0.437 130 L N 0.077 121.204 121.223 -0.159 0.000 2.046 130 L HA -0.156 4.184 4.340 0.000 0.000 0.208 130 L C 2.700 179.508 176.870 -0.104 0.000 1.077 130 L CA 1.272 55.932 54.840 -0.300 0.000 0.747 130 L CB -0.603 41.325 42.059 -0.219 0.000 0.896 130 L HN 0.256 nan 8.230 nan 0.000 0.432 131 A N -0.093 122.731 122.820 0.007 0.000 1.972 131 A HA -0.105 4.215 4.320 0.000 0.000 0.219 131 A C 2.440 180.045 177.584 0.035 0.000 1.169 131 A CA 1.553 53.626 52.037 0.059 0.000 0.635 131 A CB -0.552 18.473 19.000 0.042 0.000 0.810 131 A HN 0.405 nan 8.150 nan 0.000 0.446 132 A N -1.080 121.741 122.820 0.002 0.000 2.119 132 A HA 0.071 4.391 4.320 0.000 0.000 0.217 132 A C 1.443 179.028 177.584 0.003 0.000 1.153 132 A CA 0.534 52.573 52.037 0.002 0.000 0.692 132 A CB -0.166 18.831 19.000 -0.005 0.000 0.799 132 A HN 0.678 nan 8.150 nan 0.000 0.458 133 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 133 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481