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 2tps_1_B DATA FIRST_RESID 9 DATA SEQUENCE HHGIRMTRIS REMMKELLSV YFIMGSNNTK ADPVTVVQKA LKGGATLYQF DATA SEQUENCE REKGGDALTG EARIKFAEKA QAACREAGVP FIVNDDVELA LNLKADGIHI DATA SEQUENCE GQEDANAKEV RAAIGDMILG VSAHTMSEVK QAEEDGADYV GLGPIYPTET DATA SEQUENCE KKDTRAVQGV SLIEAVRRQG ISIPIVGIGG ITIDNAAPVI QAGADGVSMI DATA SEQUENCE SAISQAEDPE SAARKFREEI QTYKTGR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.116 175.328 -0.353 0.000 0.993 9 H CA 0.000 55.943 56.048 -0.174 0.000 1.023 9 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 10 H N 1.232 120.388 119.070 0.144 0.000 2.661 10 H HA 0.282 4.838 4.556 0.000 0.000 0.290 10 H C 0.715 176.099 175.328 0.093 0.000 1.082 10 H CA -0.144 55.961 56.048 0.096 0.000 1.234 10 H CB 1.315 31.122 29.762 0.075 0.000 1.387 10 H HN 0.740 nan 8.280 nan 0.000 0.476 11 G N 1.967 110.846 108.800 0.132 0.000 2.510 11 G HA2 0.344 4.304 3.960 0.000 0.000 0.280 11 G HA3 0.344 4.304 3.960 0.000 0.000 0.280 11 G C 0.231 175.177 174.900 0.075 0.000 1.386 11 G CA -0.716 44.433 45.100 0.080 0.000 1.047 11 G HN 0.480 nan 8.290 nan 0.000 0.527 12 I N -1.272 119.324 120.570 0.044 0.000 2.648 12 I HA 0.322 4.492 4.170 0.000 0.000 0.284 12 I C 0.533 176.674 176.117 0.039 0.000 1.153 12 I CA -0.902 60.423 61.300 0.040 0.000 1.426 12 I CB 0.132 38.148 38.000 0.026 0.000 1.381 12 I HN 0.252 nan 8.210 nan 0.000 0.571 13 R N 5.927 126.452 120.500 0.042 0.000 2.349 13 R HA 0.455 4.795 4.340 0.000 0.000 0.299 13 R C 0.068 176.383 176.300 0.025 0.000 1.027 13 R CA -0.612 55.510 56.100 0.037 0.000 0.958 13 R CB 1.281 31.606 30.300 0.042 0.000 1.047 13 R HN 0.660 nan 8.270 nan 0.000 0.468 14 M N 0.731 120.344 119.600 0.021 0.000 2.313 14 M HA 0.081 4.561 4.480 0.000 0.000 0.273 14 M C 0.214 176.523 176.300 0.014 0.000 1.049 14 M CA 0.333 55.642 55.300 0.015 0.000 1.004 14 M CB 0.443 33.050 32.600 0.011 0.000 1.461 14 M HN 0.666 nan 8.290 nan 0.000 0.514 15 T N -1.254 113.310 114.554 0.017 0.000 2.883 15 T HA 0.595 4.945 4.350 0.000 0.000 0.301 15 T C -0.094 174.617 174.700 0.019 0.000 1.158 15 T CA -0.993 61.116 62.100 0.015 0.000 1.007 15 T CB 2.446 71.322 68.868 0.014 0.000 1.186 15 T HN 0.093 nan 8.240 nan 0.000 0.499 16 R N 1.036 121.545 120.500 0.016 0.000 2.643 16 R HA 0.297 4.637 4.340 0.000 0.000 0.270 16 R C 0.574 176.888 176.300 0.025 0.000 1.061 16 R CA -0.571 55.540 56.100 0.019 0.000 1.107 16 R CB 0.577 30.885 30.300 0.013 0.000 0.999 16 R HN 0.749 nan 8.270 nan 0.000 0.460 17 I N 1.747 122.336 120.570 0.032 0.000 2.815 17 I HA -0.151 4.019 4.170 0.000 0.000 0.291 17 I C 0.766 176.902 176.117 0.030 0.000 1.209 17 I CA 0.575 61.897 61.300 0.036 0.000 1.431 17 I CB 0.637 38.662 38.000 0.042 0.000 1.351 17 I HN 0.736 nan 8.210 nan 0.000 0.585 18 S N 6.873 122.590 115.700 0.028 0.000 2.572 18 S HA 0.097 4.567 4.470 0.000 0.000 0.279 18 S C 1.199 175.814 174.600 0.025 0.000 1.341 18 S CA -0.326 57.888 58.200 0.024 0.000 1.043 18 S CB 1.290 64.503 63.200 0.021 0.000 0.887 18 S HN 0.867 nan 8.310 nan 0.000 0.516 19 R N 1.360 121.873 120.500 0.023 0.000 2.096 19 R HA -0.203 4.138 4.340 0.000 0.000 0.240 19 R C 2.256 178.568 176.300 0.020 0.000 1.139 19 R CA 2.129 58.244 56.100 0.024 0.000 0.952 19 R CB -0.562 29.751 30.300 0.022 0.000 0.854 19 R HN 0.951 nan 8.270 nan 0.000 0.436 20 E N 0.179 120.389 120.200 0.017 0.000 2.085 20 E HA -0.263 4.087 4.350 0.000 0.000 0.194 20 E C 2.024 178.632 176.600 0.013 0.000 0.994 20 E CA 1.838 58.247 56.400 0.015 0.000 0.801 20 E CB -0.147 29.562 29.700 0.014 0.000 0.743 20 E HN 0.410 nan 8.360 nan 0.000 0.453 21 M N -0.484 119.126 119.600 0.016 0.000 2.254 21 M HA -0.104 4.376 4.480 0.000 0.000 0.265 21 M C 2.114 178.414 176.300 0.001 0.000 1.066 21 M CA 1.166 56.476 55.300 0.017 0.000 1.123 21 M CB 0.027 32.646 32.600 0.032 0.000 1.388 21 M HN 0.270 nan 8.290 nan 0.000 0.425 22 M N 0.925 120.526 119.600 0.002 0.000 2.086 22 M HA -0.185 4.295 4.480 0.000 0.000 0.261 22 M C 1.777 178.046 176.300 -0.051 0.000 1.067 22 M CA 1.998 57.286 55.300 -0.019 0.000 1.116 22 M CB -0.285 32.331 32.600 0.026 0.000 1.348 22 M HN 0.123 nan 8.290 nan 0.000 0.407 23 K N -0.384 120.003 120.400 -0.021 0.000 2.103 23 K HA -0.181 4.140 4.320 0.000 0.000 0.207 23 K C 1.908 178.488 176.600 -0.032 0.000 1.048 23 K CA 1.791 58.065 56.287 -0.022 0.000 0.930 23 K CB -0.225 32.276 32.500 0.002 0.000 0.716 23 K HN 0.532 nan 8.250 nan 0.000 0.444 24 E N 0.726 120.911 120.200 -0.024 0.000 2.072 24 E HA -0.138 4.212 4.350 0.000 0.000 0.191 24 E C 1.979 178.550 176.600 -0.049 0.000 0.985 24 E CA 0.804 57.192 56.400 -0.020 0.000 0.801 24 E CB -0.038 29.661 29.700 -0.002 0.000 0.750 24 E HN 0.229 nan 8.360 nan 0.000 0.452 25 L N 0.696 121.868 121.223 -0.086 0.000 2.191 25 L HA -0.163 4.177 4.340 0.000 0.000 0.212 25 L C 2.212 178.946 176.870 -0.227 0.000 1.103 25 L CA 0.716 55.464 54.840 -0.153 0.000 0.769 25 L CB -0.240 41.697 42.059 -0.203 0.000 0.908 25 L HN 0.183 nan 8.230 nan 0.000 0.438 26 L N -1.278 119.813 121.223 -0.221 0.000 2.551 26 L HA -0.084 4.256 4.340 0.000 0.000 0.228 26 L C 2.509 179.324 176.870 -0.093 0.000 1.153 26 L CA 0.026 54.724 54.840 -0.237 0.000 0.851 26 L CB -0.373 41.562 42.059 -0.207 0.000 0.959 26 L HN 0.178 nan 8.230 nan 0.000 0.451 27 S N -0.229 115.441 115.700 -0.051 0.000 2.369 27 S HA -0.139 4.331 4.470 0.000 0.000 0.225 27 S C 0.948 175.558 174.600 0.016 0.000 1.043 27 S CA 1.103 59.304 58.200 0.002 0.000 1.074 27 S CB -0.061 63.149 63.200 0.017 0.000 0.962 27 S HN 0.193 nan 8.310 nan 0.000 0.433 28 V N 1.689 121.609 119.914 0.011 0.000 2.380 28 V HA 0.294 4.414 4.120 0.000 0.000 0.272 28 V C -1.352 174.780 176.094 0.063 0.000 1.011 28 V CA -0.688 61.611 62.300 -0.003 0.000 0.826 28 V CB 0.894 32.721 31.823 0.006 0.000 1.040 28 V HN 0.403 nan 8.190 nan 0.000 0.441 29 Y N 5.861 126.100 120.300 -0.102 0.000 2.595 29 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 29 Y C -0.618 175.277 175.900 -0.010 0.000 0.996 29 Y CA -2.253 55.800 58.100 -0.080 0.000 1.260 29 Y CB 0.878 39.240 38.460 -0.163 0.000 1.108 29 Y HN 0.538 nan 8.280 nan 0.000 0.509 30 F N 6.825 126.860 119.950 0.142 0.000 2.427 30 F HA 0.519 5.046 4.527 0.000 0.000 0.352 30 F C -0.724 175.057 175.800 -0.032 0.000 1.100 30 F CA -1.381 56.649 58.000 0.050 0.000 1.191 30 F CB 0.397 39.495 39.000 0.162 0.000 1.128 30 F HN 0.323 nan 8.300 nan 0.000 0.533 31 I N 7.579 127.806 120.570 -0.573 0.000 2.509 31 I HA 0.470 4.640 4.170 0.000 0.000 0.293 31 I C -0.544 175.099 176.117 -0.791 0.000 1.020 31 I CA -0.648 60.225 61.300 -0.712 0.000 1.088 31 I CB 1.923 39.587 38.000 -0.561 0.000 1.267 31 I HN 0.586 nan 8.210 nan 0.000 0.430 32 M N 3.570 122.820 119.600 -0.584 0.000 2.471 32 M HA 0.593 5.073 4.480 0.000 0.000 0.284 32 M C -1.351 174.911 176.300 -0.063 0.000 1.203 32 M CA -0.333 54.790 55.300 -0.294 0.000 0.915 32 M CB 2.794 35.222 32.600 -0.287 0.000 1.734 32 M HN 0.744 nan 8.290 nan 0.000 0.485 33 G N 0.390 109.185 108.800 -0.008 0.000 2.714 33 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 33 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 33 G C -0.001 174.962 174.900 0.106 0.000 1.308 33 G CA -0.393 44.763 45.100 0.094 0.000 0.964 33 G HN 0.703 nan 8.290 nan 0.000 0.484 34 S N 0.238 115.946 115.700 0.013 0.000 2.399 34 S HA -0.139 4.331 4.470 0.000 0.000 0.231 34 S C 2.015 176.559 174.600 -0.093 0.000 1.022 34 S CA 1.499 59.570 58.200 -0.216 0.000 0.983 34 S CB -0.166 62.797 63.200 -0.395 0.000 0.803 34 S HN 0.740 nan 8.310 nan 0.000 0.480 35 N N 1.024 119.694 118.700 -0.049 0.000 2.362 35 N HA 0.054 4.794 4.740 0.000 0.000 0.204 35 N C -0.062 175.439 175.510 -0.014 0.000 1.166 35 N CA 0.124 53.155 53.050 -0.032 0.000 0.831 35 N CB -0.808 37.660 38.487 -0.030 0.000 1.008 35 N HN 0.398 nan 8.380 nan 0.000 0.472 36 N N -1.363 117.339 118.700 0.002 0.000 2.203 36 N HA 0.043 4.783 4.740 0.000 0.000 0.207 36 N C -0.580 174.963 175.510 0.055 0.000 1.130 36 N CA -0.059 53.007 53.050 0.026 0.000 0.861 36 N CB 0.866 39.371 38.487 0.030 0.000 1.005 36 N HN 0.097 nan 8.380 nan 0.000 0.507 37 T N -1.019 113.559 114.554 0.040 0.000 2.868 37 T HA 0.279 4.629 4.350 0.000 0.000 0.306 37 T C -0.469 174.243 174.700 0.019 0.000 1.224 37 T CA -0.570 61.559 62.100 0.049 0.000 1.012 37 T CB 1.591 70.510 68.868 0.084 0.000 1.221 37 T HN -0.180 nan 8.240 nan 0.000 0.499 38 K N 0.846 121.259 120.400 0.022 0.000 2.355 38 K HA 0.452 4.772 4.320 0.000 0.000 0.198 38 K C 0.862 177.468 176.600 0.010 0.000 1.039 38 K CA -0.213 56.080 56.287 0.010 0.000 1.075 38 K CB 0.627 33.133 32.500 0.011 0.000 0.870 38 K HN 0.619 nan 8.250 nan 0.000 0.540 39 A N 1.472 124.305 122.820 0.021 0.000 2.275 39 A HA 0.091 4.411 4.320 0.000 0.000 0.282 39 A C -0.512 177.081 177.584 0.015 0.000 1.275 39 A CA -0.311 51.740 52.037 0.022 0.000 0.842 39 A CB 0.129 19.150 19.000 0.035 0.000 1.280 39 A HN 0.164 nan 8.150 nan 0.000 0.508 40 D N -0.677 119.736 120.400 0.021 0.000 2.358 40 D HA 0.311 4.951 4.640 0.000 0.000 0.258 40 D C -1.727 174.592 176.300 0.032 0.000 1.223 40 D CA -1.297 52.712 54.000 0.015 0.000 0.886 40 D CB 0.862 41.676 40.800 0.024 0.000 1.120 40 D HN 0.045 nan 8.370 nan 0.000 0.482 41 P HA -0.174 nan 4.420 nan 0.000 0.215 41 P C 1.462 178.893 177.300 0.218 0.000 1.157 41 P CA 0.533 63.643 63.100 0.018 0.000 0.868 41 P CB 0.199 31.692 31.700 -0.346 0.000 0.788 42 V N -0.526 119.535 119.914 0.244 0.000 2.407 42 V HA -0.218 3.902 4.120 0.000 0.000 0.248 42 V C 2.339 178.527 176.094 0.156 0.000 1.055 42 V CA 2.433 64.905 62.300 0.287 0.000 1.049 42 V CB -1.814 30.148 31.823 0.231 0.000 0.662 42 V HN 0.196 nan 8.190 nan 0.000 0.455 43 T N 0.066 114.686 114.554 0.111 0.000 2.746 43 T HA -0.160 4.190 4.350 0.000 0.000 0.267 43 T C 1.960 176.711 174.700 0.084 0.000 1.039 43 T CA 1.621 63.766 62.100 0.076 0.000 1.142 43 T CB -0.199 68.702 68.868 0.054 0.000 0.866 43 T HN 0.303 nan 8.240 nan 0.000 0.444 44 V N 1.276 121.261 119.914 0.119 0.000 2.295 44 V HA -0.160 3.960 4.120 0.000 0.000 0.246 44 V C 2.661 178.861 176.094 0.177 0.000 1.049 44 V CA 1.337 63.722 62.300 0.141 0.000 1.024 44 V CB -0.804 31.137 31.823 0.197 0.000 0.648 44 V HN 0.318 nan 8.190 nan 0.000 0.447 45 V N -0.232 119.816 119.914 0.222 0.000 2.287 45 V HA -0.361 3.759 4.120 0.000 0.000 0.248 45 V C 2.488 178.616 176.094 0.056 0.000 1.053 45 V CA 2.314 64.709 62.300 0.158 0.000 1.027 45 V CB -0.842 30.950 31.823 -0.052 0.000 0.646 45 V HN 0.590 nan 8.190 nan 0.000 0.447 46 Q N -0.264 119.560 119.800 0.039 0.000 2.096 46 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 46 Q C 2.343 178.352 176.000 0.015 0.000 0.982 46 Q CA 1.645 57.459 55.803 0.018 0.000 0.850 46 Q CB -0.257 28.493 28.738 0.020 0.000 0.901 46 Q HN 0.599 nan 8.270 nan 0.000 0.422 47 K N 0.317 120.727 120.400 0.016 0.000 2.097 47 K HA -0.094 4.226 4.320 0.000 0.000 0.205 47 K C 2.124 178.704 176.600 -0.033 0.000 1.050 47 K CA 1.051 57.336 56.287 -0.005 0.000 0.938 47 K CB -0.149 32.348 32.500 -0.004 0.000 0.718 47 K HN 0.156 nan 8.250 nan 0.000 0.442 48 A N 1.368 124.146 122.820 -0.070 0.000 1.902 48 A HA -0.136 4.184 4.320 0.000 0.000 0.217 48 A C 2.106 179.667 177.584 -0.038 0.000 1.181 48 A CA 1.253 53.198 52.037 -0.153 0.000 0.623 48 A CB -0.605 18.140 19.000 -0.425 0.000 0.818 48 A HN 0.143 nan 8.150 nan 0.000 0.443 49 L N -0.707 120.526 121.223 0.018 0.000 2.017 49 L HA -0.195 4.145 4.340 0.000 0.000 0.208 49 L C 2.618 179.501 176.870 0.022 0.000 1.073 49 L CA 1.925 56.788 54.840 0.039 0.000 0.745 49 L CB -0.461 41.622 42.059 0.039 0.000 0.894 49 L HN 0.430 nan 8.230 nan 0.000 0.432 50 K N 0.273 120.679 120.400 0.010 0.000 2.074 50 K HA -0.192 4.128 4.320 0.000 0.000 0.209 50 K C 1.975 178.580 176.600 0.008 0.000 1.048 50 K CA 1.611 57.902 56.287 0.008 0.000 0.926 50 K CB -0.342 32.161 32.500 0.004 0.000 0.713 50 K HN 0.380 nan 8.250 nan 0.000 0.444 51 G N -1.052 107.749 108.800 0.003 0.000 2.484 51 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 51 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 51 G C 0.893 175.807 174.900 0.022 0.000 1.130 51 G CA 0.819 45.923 45.100 0.008 0.000 0.784 51 G HN 0.563 nan 8.290 nan 0.000 0.543 52 G N -1.726 107.089 108.800 0.025 0.000 2.321 52 G HA2 0.275 4.235 3.960 0.000 0.000 0.174 52 G HA3 0.275 4.235 3.960 0.000 0.000 0.174 52 G C 0.370 175.298 174.900 0.046 0.000 1.008 52 G CA 0.087 45.211 45.100 0.038 0.000 0.739 52 G HN 1.132 nan 8.290 nan 0.000 0.502 53 A N 0.847 123.695 122.820 0.046 0.000 2.565 53 A HA 0.524 4.844 4.320 0.000 0.000 0.237 53 A C 1.633 179.263 177.584 0.076 0.000 1.053 53 A CA 1.736 53.818 52.037 0.075 0.000 0.755 53 A CB 0.215 19.294 19.000 0.132 0.000 0.980 53 A HN 1.414 nan 8.150 nan 0.000 0.506 54 T N -0.106 114.480 114.554 0.052 0.000 3.044 54 T HA 0.420 4.770 4.350 0.000 0.000 0.250 54 T C 0.129 174.809 174.700 -0.034 0.000 1.081 54 T CA 0.429 62.535 62.100 0.011 0.000 1.040 54 T CB -0.185 68.674 68.868 -0.015 0.000 0.962 54 T HN 0.688 nan 8.240 nan 0.000 0.506 55 L N 0.187 121.405 121.223 -0.008 0.000 2.556 55 L HA 0.639 4.979 4.340 0.000 0.000 0.257 55 L C -2.208 174.774 176.870 0.187 0.000 0.955 55 L CA -1.383 53.400 54.840 -0.094 0.000 0.850 55 L CB 2.302 44.033 42.059 -0.547 0.000 1.398 55 L HN 0.296 nan 8.230 nan 0.000 0.412 56 Y N 2.716 123.076 120.300 0.101 0.000 2.406 56 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 56 Y C -1.140 174.832 175.900 0.121 0.000 0.975 56 Y CA -0.350 57.856 58.100 0.178 0.000 1.056 56 Y CB 1.675 40.246 38.460 0.185 0.000 1.210 56 Y HN 0.717 nan 8.280 nan 0.000 0.448 57 Q N 6.458 125.716 119.800 -0.902 0.000 2.331 57 Q HA 0.303 4.643 4.340 0.000 0.000 0.267 57 Q C -1.836 173.447 176.000 -1.194 0.000 1.006 57 Q CA -0.982 54.324 55.803 -0.829 0.000 0.818 57 Q CB 1.257 29.715 28.738 -0.466 0.000 1.276 57 Q HN 0.753 nan 8.270 nan 0.000 0.450 58 F N 4.751 124.146 119.950 -0.925 0.000 2.438 58 F HA 0.324 4.851 4.527 0.000 0.000 0.360 58 F C -0.619 175.009 175.800 -0.287 0.000 1.118 58 F CA -0.171 57.555 58.000 -0.457 0.000 1.164 58 F CB 0.439 39.283 39.000 -0.259 0.000 1.131 58 F HN 0.476 nan 8.300 nan 0.000 0.527 59 R N 5.444 125.503 120.500 -0.735 0.000 2.468 59 R HA 0.300 4.640 4.340 0.000 0.000 0.302 59 R C -1.562 174.397 176.300 -0.567 0.000 1.041 59 R CA -0.523 55.241 56.100 -0.559 0.000 0.899 59 R CB 0.930 31.003 30.300 -0.377 0.000 1.167 59 R HN 0.656 nan 8.270 nan 0.000 0.483 60 E N 5.165 125.025 120.200 -0.567 0.000 2.675 60 E HA 0.246 4.596 4.350 0.000 0.000 0.236 60 E C -1.694 174.814 176.600 -0.154 0.000 1.059 60 E CA -0.468 55.722 56.400 -0.351 0.000 0.775 60 E CB 0.570 30.041 29.700 -0.383 0.000 1.356 60 E HN 0.616 nan 8.360 nan 0.000 0.403 61 K N 1.448 121.780 120.400 -0.113 0.000 2.555 61 K HA 0.880 5.200 4.320 0.000 0.000 0.279 61 K C -0.422 176.149 176.600 -0.049 0.000 0.986 61 K CA -0.945 55.303 56.287 -0.065 0.000 0.880 61 K CB 1.506 33.965 32.500 -0.069 0.000 1.474 61 K HN 0.554 nan 8.250 nan 0.000 0.433 62 G N -0.549 108.232 108.800 -0.031 0.000 2.629 62 G HA2 0.075 4.035 3.960 0.000 0.000 0.686 62 G HA3 0.075 4.035 3.960 0.000 0.000 0.686 62 G C 0.622 175.512 174.900 -0.016 0.000 1.232 62 G CA -0.162 44.923 45.100 -0.025 0.000 0.803 62 G HN 1.000 nan 8.290 nan 0.000 0.638 63 G N 0.340 109.132 108.800 -0.012 0.000 2.597 63 G HA2 -0.216 3.744 3.960 0.000 0.000 0.222 63 G HA3 -0.216 3.744 3.960 0.000 0.000 0.222 63 G C 1.253 176.150 174.900 -0.005 0.000 1.135 63 G CA 2.181 47.277 45.100 -0.007 0.000 0.759 63 G HN 1.503 nan 8.290 nan 0.000 0.595 64 D N 0.368 120.764 120.400 -0.008 0.000 2.363 64 D HA 0.436 5.076 4.640 0.000 0.000 0.214 64 D C 1.163 177.458 176.300 -0.007 0.000 1.093 64 D CA 0.240 54.236 54.000 -0.007 0.000 0.837 64 D CB -0.376 40.418 40.800 -0.011 0.000 0.948 64 D HN 0.361 nan 8.370 nan 0.000 0.507 65 A N 1.025 123.842 122.820 -0.005 0.000 2.483 65 A HA 0.282 4.602 4.320 0.000 0.000 0.238 65 A C 0.599 178.198 177.584 0.025 0.000 1.070 65 A CA -0.348 51.690 52.037 0.002 0.000 0.770 65 A CB 0.055 19.053 19.000 -0.004 0.000 1.008 65 A HN 0.340 nan 8.150 nan 0.000 0.497 66 L N 1.576 122.828 121.223 0.049 0.000 2.483 66 L HA 0.281 4.621 4.340 0.000 0.000 0.276 66 L C 1.170 178.096 176.870 0.095 0.000 1.213 66 L CA 0.357 55.244 54.840 0.079 0.000 0.843 66 L CB 0.317 42.455 42.059 0.132 0.000 1.107 66 L HN 0.976 nan 8.230 nan 0.000 0.487 67 T N -1.044 113.560 114.554 0.083 0.000 2.887 67 T HA 0.716 5.066 4.350 0.000 0.000 0.292 67 T C 0.433 175.182 174.700 0.083 0.000 1.087 67 T CA -0.153 61.995 62.100 0.080 0.000 1.009 67 T CB 1.761 70.661 68.868 0.053 0.000 1.203 67 T HN 0.978 nan 8.240 nan 0.000 0.518 68 G N 1.033 109.878 108.800 0.075 0.000 2.634 68 G HA2 -0.384 3.576 3.960 0.000 0.000 0.309 68 G HA3 -0.384 3.576 3.960 0.000 0.000 0.309 68 G C 0.773 175.716 174.900 0.071 0.000 1.265 68 G CA 1.043 46.181 45.100 0.063 0.000 0.998 68 G HN 1.178 nan 8.290 nan 0.000 0.551 69 E N 0.514 120.748 120.200 0.057 0.000 2.110 69 E HA 0.018 4.368 4.350 0.000 0.000 0.193 69 E C 2.924 179.569 176.600 0.074 0.000 0.988 69 E CA 1.760 58.193 56.400 0.056 0.000 0.804 69 E CB -0.444 29.280 29.700 0.041 0.000 0.745 69 E HN 0.849 nan 8.360 nan 0.000 0.458 70 A N 1.477 124.345 122.820 0.081 0.000 1.933 70 A HA -0.201 4.119 4.320 0.000 0.000 0.218 70 A C 2.182 179.868 177.584 0.170 0.000 1.175 70 A CA 1.539 53.638 52.037 0.102 0.000 0.628 70 A CB -0.546 18.501 19.000 0.078 0.000 0.814 70 A HN 0.244 nan 8.150 nan 0.000 0.444 71 R N -0.436 120.174 120.500 0.183 0.000 2.066 71 R HA -0.100 4.240 4.340 0.000 0.000 0.232 71 R C 1.779 178.220 176.300 0.235 0.000 1.131 71 R CA 1.710 57.981 56.100 0.286 0.000 0.955 71 R CB -0.282 30.170 30.300 0.253 0.000 0.851 71 R HN 0.407 nan 8.270 nan 0.000 0.432 72 I N 1.476 122.119 120.570 0.122 0.000 2.315 72 I HA -0.213 3.957 4.170 0.000 0.000 0.248 72 I C 2.021 178.136 176.117 -0.003 0.000 1.117 72 I CA 1.358 62.678 61.300 0.034 0.000 1.404 72 I CB -0.923 37.093 38.000 0.027 0.000 1.071 72 I HN 0.124 nan 8.210 nan 0.000 0.419 73 K N 0.077 120.510 120.400 0.055 0.000 2.103 73 K HA -0.116 4.204 4.320 0.000 0.000 0.204 73 K C 2.062 178.717 176.600 0.092 0.000 1.052 73 K CA 0.849 57.165 56.287 0.048 0.000 0.945 73 K CB -0.821 31.720 32.500 0.068 0.000 0.722 73 K HN 0.204 nan 8.250 nan 0.000 0.443 74 F N 2.067 122.028 119.950 0.017 0.000 2.102 74 F HA -0.166 4.361 4.527 0.000 0.000 0.298 74 F C 2.095 177.867 175.800 -0.048 0.000 1.105 74 F CA 1.294 59.329 58.000 0.058 0.000 1.239 74 F CB -0.702 38.411 39.000 0.188 0.000 0.991 74 F HN 0.009 nan 8.300 nan 0.000 0.474 75 A N 0.158 122.690 122.820 -0.479 0.000 1.908 75 A HA -0.230 4.090 4.320 0.000 0.000 0.218 75 A C 2.163 179.406 177.584 -0.569 0.000 1.181 75 A CA 1.962 53.417 52.037 -0.971 0.000 0.627 75 A CB -0.978 17.376 19.000 -1.077 0.000 0.818 75 A HN 0.577 nan 8.150 nan 0.000 0.445 76 E N -0.297 119.686 120.200 -0.360 0.000 2.077 76 E HA -0.192 4.158 4.350 0.000 0.000 0.193 76 E C 2.092 178.526 176.600 -0.277 0.000 0.989 76 E CA 1.402 57.620 56.400 -0.304 0.000 0.800 76 E CB -0.152 29.447 29.700 -0.169 0.000 0.746 76 E HN 0.594 nan 8.360 nan 0.000 0.452 77 K N 0.422 120.711 120.400 -0.185 0.000 2.097 77 K HA -0.077 4.243 4.320 0.000 0.000 0.205 77 K C 2.192 178.687 176.600 -0.174 0.000 1.050 77 K CA 0.970 57.188 56.287 -0.115 0.000 0.938 77 K CB -0.087 32.428 32.500 0.026 0.000 0.718 77 K HN 0.041 nan 8.250 nan 0.000 0.442 78 A N 1.414 124.062 122.820 -0.287 0.000 1.902 78 A HA -0.244 4.076 4.320 0.000 0.000 0.217 78 A C 2.127 179.549 177.584 -0.271 0.000 1.181 78 A CA 1.476 53.355 52.037 -0.263 0.000 0.623 78 A CB -0.501 18.340 19.000 -0.266 0.000 0.818 78 A HN 0.365 nan 8.150 nan 0.000 0.443 79 Q N -0.538 118.879 119.800 -0.638 0.000 2.124 79 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 79 Q C 2.136 177.903 176.000 -0.388 0.000 0.977 79 Q CA 1.448 56.689 55.803 -0.937 0.000 0.850 79 Q CB -0.328 27.526 28.738 -1.474 0.000 0.901 79 Q HN 0.600 nan 8.270 nan 0.000 0.429 80 A N 0.669 123.322 122.820 -0.279 0.000 1.933 80 A HA -0.089 4.231 4.320 0.000 0.000 0.218 80 A C 2.246 179.774 177.584 -0.094 0.000 1.175 80 A CA 1.541 53.489 52.037 -0.149 0.000 0.628 80 A CB -0.818 18.115 19.000 -0.112 0.000 0.814 80 A HN 0.549 nan 8.150 nan 0.000 0.444 81 A N -1.072 121.689 122.820 -0.098 0.000 1.930 81 A HA -0.140 4.180 4.320 0.000 0.000 0.217 81 A C 2.265 179.830 177.584 -0.033 0.000 1.175 81 A CA 1.605 53.606 52.037 -0.059 0.000 0.627 81 A CB -1.172 17.787 19.000 -0.069 0.000 0.815 81 A HN 0.591 nan 8.150 nan 0.000 0.443 82 C N -1.181 118.104 119.300 -0.024 0.000 2.440 82 C HA -0.030 4.430 4.460 0.000 0.000 0.278 82 C C 2.789 177.810 174.990 0.052 0.000 1.295 82 C CA 1.122 60.173 59.018 0.056 0.000 1.738 82 C CB -1.238 26.602 27.740 0.167 0.000 1.987 82 C HN 0.744 nan 8.230 nan 0.000 0.492 83 R N 1.091 121.601 120.500 0.016 0.000 2.081 83 R HA -0.129 4.211 4.340 0.000 0.000 0.235 83 R C 2.011 178.308 176.300 -0.005 0.000 1.131 83 R CA 1.551 57.668 56.100 0.029 0.000 0.960 83 R CB -0.240 30.073 30.300 0.022 0.000 0.856 83 R HN 0.419 nan 8.270 nan 0.000 0.436 84 E N 0.310 120.503 120.200 -0.013 0.000 2.153 84 E HA -0.134 4.216 4.350 0.000 0.000 0.194 84 E C 1.624 178.213 176.600 -0.020 0.000 0.988 84 E CA 1.340 57.728 56.400 -0.020 0.000 0.811 84 E CB -0.116 29.575 29.700 -0.016 0.000 0.746 84 E HN 0.507 nan 8.360 nan 0.000 0.466 85 A N -0.075 122.745 122.820 -0.000 0.000 2.178 85 A HA 0.286 4.606 4.320 0.000 0.000 0.211 85 A C 1.569 179.166 177.584 0.021 0.000 1.157 85 A CA 0.883 52.927 52.037 0.012 0.000 0.780 85 A CB -0.199 18.819 19.000 0.029 0.000 0.828 85 A HN 0.228 nan 8.150 nan 0.000 0.476 86 G N -0.792 108.020 108.800 0.020 0.000 2.272 86 G HA2 -0.134 3.826 3.960 0.000 0.000 0.280 86 G HA3 -0.134 3.826 3.960 0.000 0.000 0.280 86 G C -0.098 174.932 174.900 0.216 0.000 1.067 86 G CA 0.363 45.496 45.100 0.055 0.000 0.902 86 G HN 0.867 nan 8.290 nan 0.000 0.500 87 V N 0.581 120.603 119.914 0.180 0.000 2.555 87 V HA 0.599 4.719 4.120 0.000 0.000 0.302 87 V C -1.867 174.227 176.094 0.000 0.000 1.038 87 V CA -1.871 60.489 62.300 0.099 0.000 0.887 87 V CB 2.340 34.219 31.823 0.094 0.000 0.991 87 V HN 0.149 nan 8.190 nan 0.000 0.434 88 P HA 0.235 nan 4.420 nan 0.000 0.275 88 P C -1.114 176.232 177.300 0.076 0.000 1.228 88 P CA -0.158 62.813 63.100 -0.215 0.000 0.786 88 P CB 0.388 31.834 31.700 -0.422 0.000 0.927 89 F N 3.814 123.769 119.950 0.007 0.000 2.402 89 F HA 0.444 4.971 4.527 0.000 0.000 0.355 89 F C -0.930 174.908 175.800 0.062 0.000 1.123 89 F CA -0.839 57.219 58.000 0.096 0.000 1.021 89 F CB 0.422 39.480 39.000 0.096 0.000 1.160 89 F HN 0.056 nan 8.300 nan 0.000 0.451 90 I N 7.180 127.514 120.570 -0.393 0.000 2.412 90 I HA 0.352 4.522 4.170 0.000 0.000 0.296 90 I C -0.499 175.311 176.117 -0.512 0.000 0.987 90 I CA -0.999 60.122 61.300 -0.298 0.000 1.180 90 I CB 1.409 39.378 38.000 -0.051 0.000 1.340 90 I HN 0.232 nan 8.210 nan 0.000 0.455 91 V N 5.511 125.252 119.914 -0.289 0.000 2.427 91 V HA 0.253 4.373 4.120 0.000 0.000 0.286 91 V C 0.310 176.378 176.094 -0.044 0.000 1.034 91 V CA -0.759 61.449 62.300 -0.154 0.000 0.893 91 V CB 1.655 33.467 31.823 -0.019 0.000 0.982 91 V HN 0.729 nan 8.190 nan 0.000 0.452 92 N N 3.952 122.621 118.700 -0.050 0.000 2.497 92 N HA 0.180 4.920 4.740 0.000 0.000 0.271 92 N C 0.509 176.022 175.510 0.005 0.000 1.142 92 N CA 0.516 53.553 53.050 -0.022 0.000 0.965 92 N CB 0.587 39.013 38.487 -0.102 0.000 1.077 92 N HN 0.735 nan 8.380 nan 0.000 0.462 93 D N -0.412 119.997 120.400 0.015 0.000 3.031 93 D HA -0.249 4.391 4.640 0.000 0.000 0.180 93 D C -0.653 175.654 176.300 0.012 0.000 1.571 93 D CA 1.476 55.480 54.000 0.006 0.000 2.057 93 D CB -0.961 39.840 40.800 0.001 0.000 1.356 93 D HN 0.670 nan 8.370 nan 0.000 0.442 94 D N 1.114 121.534 120.400 0.033 0.000 2.441 94 D HA 0.293 4.933 4.640 0.000 0.000 0.221 94 D C 1.457 177.781 176.300 0.040 0.000 1.156 94 D CA -0.147 53.879 54.000 0.044 0.000 0.896 94 D CB 1.024 41.868 40.800 0.074 0.000 1.028 94 D HN -0.035 nan 8.370 nan 0.000 0.509 95 V N 4.075 124.003 119.914 0.024 0.000 2.343 95 V HA -0.264 3.856 4.120 0.000 0.000 0.247 95 V C 1.974 178.085 176.094 0.029 0.000 1.051 95 V CA 1.703 64.014 62.300 0.019 0.000 1.036 95 V CB -0.348 31.480 31.823 0.007 0.000 0.654 95 V HN 0.473 nan 8.190 nan 0.000 0.451 96 E N 0.171 120.389 120.200 0.030 0.000 2.085 96 E HA -0.237 4.114 4.350 0.000 0.000 0.194 96 E C 1.933 178.559 176.600 0.042 0.000 0.994 96 E CA 1.247 57.666 56.400 0.032 0.000 0.801 96 E CB -0.497 29.221 29.700 0.029 0.000 0.743 96 E HN 0.461 nan 8.360 nan 0.000 0.453 97 L N 0.370 121.627 121.223 0.057 0.000 2.056 97 L HA -0.022 4.319 4.340 0.000 0.000 0.207 97 L C 2.080 178.998 176.870 0.081 0.000 1.078 97 L CA 1.798 56.681 54.840 0.071 0.000 0.749 97 L CB -0.727 41.392 42.059 0.101 0.000 0.901 97 L HN 0.125 nan 8.230 nan 0.000 0.433 98 A N -0.436 122.431 122.820 0.078 0.000 1.908 98 A HA -0.204 4.116 4.320 0.000 0.000 0.218 98 A C 2.260 179.887 177.584 0.073 0.000 1.181 98 A CA 2.176 54.264 52.037 0.084 0.000 0.627 98 A CB -0.923 18.111 19.000 0.057 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.445 99 L N -0.699 120.554 121.223 0.050 0.000 2.056 99 L HA -0.163 4.177 4.340 0.000 0.000 0.207 99 L C 2.292 179.184 176.870 0.036 0.000 1.078 99 L CA 1.204 56.067 54.840 0.039 0.000 0.749 99 L CB -0.555 41.520 42.059 0.027 0.000 0.901 99 L HN 0.339 nan 8.230 nan 0.000 0.433 100 N N 0.019 118.740 118.700 0.036 0.000 2.216 100 N HA -0.081 4.659 4.740 0.000 0.000 0.183 100 N C 1.826 177.349 175.510 0.020 0.000 1.017 100 N CA 1.096 54.161 53.050 0.025 0.000 0.861 100 N CB -0.168 38.333 38.487 0.024 0.000 0.986 100 N HN 0.252 nan 8.380 nan 0.000 0.428 101 L N 0.552 121.795 121.223 0.033 0.000 2.395 101 L HA 0.100 4.440 4.340 0.000 0.000 0.218 101 L C 0.021 176.907 176.870 0.027 0.000 1.130 101 L CA 0.266 55.116 54.840 0.018 0.000 0.826 101 L CB -0.246 41.842 42.059 0.048 0.000 0.941 101 L HN 0.134 nan 8.230 nan 0.000 0.451 102 K N 0.021 120.452 120.400 0.052 0.000 3.239 102 K HA -0.154 4.166 4.320 0.000 0.000 0.270 102 K C 0.291 176.954 176.600 0.105 0.000 1.049 102 K CA 0.282 56.604 56.287 0.059 0.000 0.769 102 K CB -1.730 30.790 32.500 0.032 0.000 1.305 102 K HN 0.335 nan 8.250 nan 0.000 0.469 103 A N 0.847 123.766 122.820 0.165 0.000 2.448 103 A HA 0.035 4.355 4.320 0.000 0.000 0.239 103 A C 1.156 178.845 177.584 0.174 0.000 1.080 103 A CA 0.163 52.361 52.037 0.270 0.000 0.779 103 A CB 0.254 19.400 19.000 0.245 0.000 1.026 103 A HN 0.361 nan 8.150 nan 0.000 0.499 104 D N 0.132 120.644 120.400 0.188 0.000 2.347 104 D HA 0.246 4.886 4.640 0.000 0.000 0.213 104 D C 0.813 177.153 176.300 0.066 0.000 0.985 104 D CA 1.580 55.645 54.000 0.108 0.000 0.879 104 D CB 0.292 41.140 40.800 0.081 0.000 0.919 104 D HN 0.774 nan 8.370 nan 0.000 0.526 105 G N 0.136 108.971 108.800 0.058 0.000 2.349 105 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 105 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 105 G C -1.982 172.935 174.900 0.028 0.000 1.380 105 G CA -0.761 44.365 45.100 0.044 0.000 0.811 105 G HN 0.080 nan 8.290 nan 0.000 0.519 106 I N -0.528 120.062 120.570 0.032 0.000 2.686 106 I HA 0.703 4.873 4.170 0.000 0.000 0.295 106 I C -1.379 174.757 176.117 0.030 0.000 1.114 106 I CA -1.068 60.243 61.300 0.019 0.000 1.038 106 I CB 2.448 40.444 38.000 -0.007 0.000 1.238 106 I HN 0.756 nan 8.210 nan 0.000 0.420 107 H N 6.887 125.941 119.070 -0.027 0.000 2.489 107 H HA 0.716 5.272 4.556 0.000 0.000 0.343 107 H C -1.159 174.130 175.328 -0.064 0.000 1.086 107 H CA -0.523 55.499 56.048 -0.043 0.000 1.198 107 H CB 1.445 31.220 29.762 0.022 0.000 1.490 107 H HN 0.519 nan 8.280 nan 0.000 0.504 108 I N 1.801 122.070 120.570 -0.503 0.000 2.934 108 I HA 0.861 5.031 4.170 0.000 0.000 0.306 108 I C -0.350 175.611 176.117 -0.259 0.000 1.110 108 I CA -1.068 60.082 61.300 -0.250 0.000 1.019 108 I CB 2.388 40.281 38.000 -0.179 0.000 1.227 108 I HN 0.675 nan 8.210 nan 0.000 0.434 109 G N 1.883 110.637 108.800 -0.077 0.000 3.016 109 G HA2 0.302 4.262 3.960 0.000 0.000 0.270 109 G HA3 0.302 4.262 3.960 0.000 0.000 0.270 109 G C -0.038 174.854 174.900 -0.013 0.000 1.352 109 G CA -0.356 44.737 45.100 -0.012 0.000 1.060 109 G HN 0.634 nan 8.290 nan 0.000 0.538 110 Q N -0.733 119.091 119.800 0.040 0.000 2.369 110 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 110 Q C 1.249 177.252 176.000 0.006 0.000 0.963 110 Q CA 1.002 56.822 55.803 0.028 0.000 0.894 110 Q CB 0.287 29.072 28.738 0.078 0.000 0.965 110 Q HN 0.591 nan 8.270 nan 0.000 0.475 111 E N 0.173 120.375 120.200 0.002 0.000 2.501 111 E HA 0.081 4.431 4.350 0.000 0.000 0.201 111 E C -0.219 176.374 176.600 -0.011 0.000 1.016 111 E CA -0.019 56.377 56.400 -0.007 0.000 0.920 111 E CB 0.455 30.149 29.700 -0.010 0.000 1.023 111 E HN 0.212 nan 8.360 nan 0.000 0.474 112 D N 0.276 120.667 120.400 -0.016 0.000 2.507 112 D HA 0.377 5.018 4.640 0.000 0.000 0.280 112 D C 0.330 176.615 176.300 -0.026 0.000 1.219 112 D CA -0.547 53.440 54.000 -0.021 0.000 1.085 112 D CB 0.434 41.218 40.800 -0.027 0.000 1.134 112 D HN 0.064 nan 8.370 nan 0.000 0.583 113 A N 0.541 123.344 122.820 -0.028 0.000 2.520 113 A HA -0.023 4.297 4.320 0.000 0.000 0.235 113 A C 0.703 178.264 177.584 -0.038 0.000 1.065 113 A CA -0.083 51.937 52.037 -0.028 0.000 0.764 113 A CB -0.262 18.723 19.000 -0.025 0.000 1.002 113 A HN 0.545 nan 8.150 nan 0.000 0.502 114 N N 1.632 120.312 118.700 -0.033 0.000 2.412 114 N HA 0.070 4.810 4.740 0.000 0.000 0.258 114 N C 1.273 176.755 175.510 -0.047 0.000 1.236 114 N CA 0.452 53.480 53.050 -0.036 0.000 0.882 114 N CB 0.691 39.162 38.487 -0.028 0.000 1.066 114 N HN 0.654 nan 8.380 nan 0.000 0.465 115 A N 5.403 128.188 122.820 -0.059 0.000 1.940 115 A HA -0.192 4.128 4.320 0.000 0.000 0.219 115 A C 2.056 179.606 177.584 -0.057 0.000 1.176 115 A CA 1.436 53.429 52.037 -0.073 0.000 0.631 115 A CB -0.228 18.717 19.000 -0.092 0.000 0.814 115 A HN 0.862 nan 8.150 nan 0.000 0.446 116 K N -0.548 119.826 120.400 -0.044 0.000 2.097 116 K HA -0.176 4.144 4.320 0.000 0.000 0.206 116 K C 2.129 178.712 176.600 -0.029 0.000 1.049 116 K CA 1.431 57.697 56.287 -0.035 0.000 0.933 116 K CB -0.161 32.323 32.500 -0.028 0.000 0.717 116 K HN 0.778 nan 8.250 nan 0.000 0.442 117 E N 1.187 121.370 120.200 -0.028 0.000 2.051 117 E HA -0.179 4.171 4.350 0.000 0.000 0.192 117 E C 1.901 178.486 176.600 -0.024 0.000 0.991 117 E CA 1.294 57.681 56.400 -0.023 0.000 0.799 117 E CB 0.088 29.776 29.700 -0.021 0.000 0.748 117 E HN 0.021 nan 8.360 nan 0.000 0.449 118 V N 1.080 120.974 119.914 -0.033 0.000 2.358 118 V HA -0.219 3.901 4.120 0.000 0.000 0.246 118 V C 2.620 178.694 176.094 -0.033 0.000 1.047 118 V CA 1.984 64.263 62.300 -0.035 0.000 1.035 118 V CB -0.707 31.086 31.823 -0.051 0.000 0.658 118 V HN 0.248 nan 8.190 nan 0.000 0.452 119 R N 1.173 121.650 120.500 -0.039 0.000 2.103 119 R HA -0.180 4.160 4.340 0.000 0.000 0.242 119 R C 2.101 178.388 176.300 -0.021 0.000 1.142 119 R CA 2.100 58.179 56.100 -0.034 0.000 0.960 119 R CB -0.773 29.505 30.300 -0.036 0.000 0.858 119 R HN 0.464 nan 8.270 nan 0.000 0.439 120 A N -0.077 122.732 122.820 -0.018 0.000 1.897 120 A HA 0.105 4.426 4.320 0.000 0.000 0.215 120 A C 2.358 179.937 177.584 -0.008 0.000 1.181 120 A CA 1.316 53.345 52.037 -0.012 0.000 0.620 120 A CB -0.905 18.088 19.000 -0.011 0.000 0.821 120 A HN 0.490 nan 8.150 nan 0.000 0.443 121 A N 0.643 123.458 122.820 -0.009 0.000 1.933 121 A HA -0.073 4.247 4.320 0.000 0.000 0.218 121 A C 1.927 179.511 177.584 -0.000 0.000 1.175 121 A CA 1.498 53.533 52.037 -0.004 0.000 0.628 121 A CB -0.703 18.294 19.000 -0.005 0.000 0.814 121 A HN 1.031 nan 8.150 nan 0.000 0.444 122 I N -4.009 116.559 120.570 -0.002 0.000 3.861 122 I HA 0.454 4.624 4.170 0.000 0.000 0.329 122 I C 1.104 177.225 176.117 0.007 0.000 1.321 122 I CA 0.293 61.595 61.300 0.004 0.000 1.126 122 I CB -0.800 37.200 38.000 0.001 0.000 1.018 122 I HN 0.394 nan 8.210 nan 0.000 0.407 123 G N 2.777 111.580 108.800 0.004 0.000 2.622 123 G HA2 -0.348 3.612 3.960 0.000 0.000 0.307 123 G HA3 -0.348 3.612 3.960 0.000 0.000 0.307 123 G C 0.302 175.206 174.900 0.006 0.000 1.226 123 G CA 0.764 45.868 45.100 0.006 0.000 0.997 123 G HN 0.526 nan 8.290 nan 0.000 0.551 124 D N 1.693 122.100 120.400 0.012 0.000 2.368 124 D HA 0.175 4.815 4.640 0.000 0.000 0.218 124 D C 1.659 177.972 176.300 0.022 0.000 1.112 124 D CA 0.515 54.523 54.000 0.015 0.000 0.834 124 D CB -0.076 40.734 40.800 0.017 0.000 0.953 124 D HN 0.672 nan 8.370 nan 0.000 0.505 125 M N -0.556 119.058 119.600 0.024 0.000 2.184 125 M HA 0.142 4.622 4.480 0.000 0.000 0.296 125 M C 0.133 176.450 176.300 0.029 0.000 1.165 125 M CA 0.134 55.454 55.300 0.033 0.000 1.175 125 M CB 0.701 33.323 32.600 0.038 0.000 1.392 125 M HN -0.294 nan 8.290 nan 0.000 0.457 126 I N 1.850 122.445 120.570 0.042 0.000 2.618 126 I HA 0.051 4.221 4.170 0.000 0.000 0.284 126 I C -0.477 175.660 176.117 0.033 0.000 1.146 126 I CA -0.146 61.189 61.300 0.058 0.000 1.425 126 I CB 0.495 38.547 38.000 0.087 0.000 1.383 126 I HN 0.514 nan 8.210 nan 0.000 0.562 127 L N 7.047 128.259 121.223 -0.018 0.000 2.319 127 L HA 0.696 5.036 4.340 0.000 0.000 0.281 127 L C -0.028 176.638 176.870 -0.340 0.000 1.005 127 L CA 0.069 54.834 54.840 -0.124 0.000 0.828 127 L CB 1.279 43.265 42.059 -0.121 0.000 1.227 127 L HN 0.554 nan 8.230 nan 0.000 0.415 128 G N 4.140 112.617 108.800 -0.538 0.000 2.388 128 G HA2 0.640 4.600 3.960 0.000 0.000 0.330 128 G HA3 0.640 4.600 3.960 0.000 0.000 0.330 128 G C -1.632 172.724 174.900 -0.906 0.000 1.142 128 G CA -0.489 43.891 45.100 -1.200 0.000 0.908 128 G HN 0.481 nan 8.290 nan 0.000 0.473 129 V N 1.038 120.504 119.914 -0.747 0.000 2.577 129 V HA 0.365 4.485 4.120 0.000 0.000 0.303 129 V C 0.184 176.085 176.094 -0.320 0.000 1.042 129 V CA -0.870 61.108 62.300 -0.536 0.000 0.872 129 V CB 1.813 33.446 31.823 -0.316 0.000 0.998 129 V HN 0.780 nan 8.190 nan 0.000 0.423 130 S N 3.467 119.039 115.700 -0.214 0.000 2.531 130 S HA 0.691 5.161 4.470 0.000 0.000 0.279 130 S C 0.206 174.653 174.600 -0.256 0.000 1.305 130 S CA -0.030 58.133 58.200 -0.061 0.000 1.058 130 S CB 1.006 64.275 63.200 0.115 0.000 0.899 130 S HN 1.135 nan 8.310 nan 0.000 0.493 131 A N 2.426 124.968 122.820 -0.463 0.000 2.515 131 A HA 0.718 5.038 4.320 0.000 0.000 0.298 131 A C -0.688 176.453 177.584 -0.738 0.000 1.059 131 A CA -0.735 51.022 52.037 -0.467 0.000 0.698 131 A CB 0.895 19.774 19.000 -0.203 0.000 1.289 131 A HN 0.943 nan 8.150 nan 0.000 0.404 132 H N -0.085 118.978 119.070 -0.011 0.000 3.360 132 H HA 0.276 4.832 4.556 0.000 0.000 0.262 132 H C 0.544 175.864 175.328 -0.014 0.000 1.149 132 H CA 0.853 56.893 56.048 -0.013 0.000 1.181 132 H CB 1.075 30.829 29.762 -0.014 0.000 1.564 132 H HN 0.772 nan 8.280 nan 0.000 0.565 133 T N -3.156 111.425 114.554 0.045 0.000 2.883 133 T HA 0.226 4.576 4.350 0.000 0.000 0.296 133 T C 0.955 175.655 174.700 0.000 0.000 1.117 133 T CA -0.941 61.175 62.100 0.027 0.000 1.006 133 T CB 1.971 70.859 68.868 0.033 0.000 1.191 133 T HN -0.037 nan 8.240 nan 0.000 0.508 134 M N 1.638 121.237 119.600 -0.001 0.000 2.108 134 M HA 0.009 4.489 4.480 0.000 0.000 0.261 134 M C 2.424 178.719 176.300 -0.009 0.000 1.066 134 M CA 2.231 57.527 55.300 -0.007 0.000 1.107 134 M CB -1.113 31.485 32.600 -0.003 0.000 1.356 134 M HN 0.805 nan 8.290 nan 0.000 0.406 135 S N -0.250 115.448 115.700 -0.004 0.000 2.370 135 S HA -0.210 4.260 4.470 0.000 0.000 0.226 135 S C 1.779 176.372 174.600 -0.011 0.000 1.033 135 S CA 1.933 60.129 58.200 -0.006 0.000 1.011 135 S CB -0.349 62.850 63.200 -0.002 0.000 0.852 135 S HN 0.692 nan 8.310 nan 0.000 0.457 136 E N -0.022 120.171 120.200 -0.011 0.000 2.077 136 E HA -0.098 4.253 4.350 0.000 0.000 0.193 136 E C 2.170 178.745 176.600 -0.042 0.000 0.989 136 E CA 1.419 57.806 56.400 -0.022 0.000 0.800 136 E CB -0.228 29.464 29.700 -0.012 0.000 0.746 136 E HN 0.382 nan 8.360 nan 0.000 0.452 137 V N 1.654 121.544 119.914 -0.041 0.000 2.261 137 V HA -0.295 3.825 4.120 0.000 0.000 0.246 137 V C 2.112 178.185 176.094 -0.034 0.000 1.047 137 V CA 1.935 64.209 62.300 -0.043 0.000 1.015 137 V CB -0.415 31.388 31.823 -0.033 0.000 0.642 137 V HN 0.191 nan 8.190 nan 0.000 0.446 138 K N -0.328 120.058 120.400 -0.025 0.000 2.097 138 K HA -0.243 4.077 4.320 0.000 0.000 0.206 138 K C 2.281 178.866 176.600 -0.025 0.000 1.049 138 K CA 1.580 57.854 56.287 -0.021 0.000 0.933 138 K CB -0.213 32.279 32.500 -0.014 0.000 0.717 138 K HN 0.331 nan 8.250 nan 0.000 0.442 139 Q N 0.924 120.708 119.800 -0.027 0.000 2.167 139 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 139 Q C 1.809 177.784 176.000 -0.042 0.000 0.970 139 Q CA 1.673 57.458 55.803 -0.030 0.000 0.855 139 Q CB -0.176 28.546 28.738 -0.028 0.000 0.911 139 Q HN 0.309 nan 8.270 nan 0.000 0.438 140 A N 0.261 123.049 122.820 -0.054 0.000 1.873 140 A HA -0.222 4.098 4.320 0.000 0.000 0.215 140 A C 2.040 179.586 177.584 -0.064 0.000 1.186 140 A CA 1.621 53.613 52.037 -0.075 0.000 0.616 140 A CB -0.745 18.197 19.000 -0.097 0.000 0.823 140 A HN 0.585 nan 8.150 nan 0.000 0.442 141 E N -0.368 119.804 120.200 -0.047 0.000 2.038 141 E HA -0.269 4.081 4.350 0.000 0.000 0.195 141 E C 2.071 178.652 176.600 -0.031 0.000 1.000 141 E CA 1.498 57.878 56.400 -0.034 0.000 0.803 141 E CB -0.193 29.494 29.700 -0.023 0.000 0.750 141 E HN 0.736 nan 8.360 nan 0.000 0.448 142 E N -0.021 120.162 120.200 -0.028 0.000 2.153 142 E HA -0.205 4.145 4.350 0.000 0.000 0.194 142 E C 1.180 177.763 176.600 -0.028 0.000 0.988 142 E CA 1.358 57.744 56.400 -0.024 0.000 0.811 142 E CB 0.043 29.730 29.700 -0.021 0.000 0.746 142 E HN 0.272 nan 8.360 nan 0.000 0.466 143 D N -0.875 119.503 120.400 -0.037 0.000 2.348 143 D HA -0.013 4.627 4.640 0.000 0.000 0.216 143 D C 1.160 177.433 176.300 -0.044 0.000 0.970 143 D CA 1.154 55.129 54.000 -0.041 0.000 0.889 143 D CB 0.399 41.169 40.800 -0.050 0.000 0.912 143 D HN 0.423 nan 8.370 nan 0.000 0.524 144 G N -0.152 108.621 108.800 -0.044 0.000 2.148 144 G HA2 -0.132 3.828 3.960 0.000 0.000 0.203 144 G HA3 -0.132 3.828 3.960 0.000 0.000 0.203 144 G C 0.454 175.319 174.900 -0.058 0.000 0.993 144 G CA 0.001 45.076 45.100 -0.042 0.000 0.661 144 G HN 0.575 nan 8.290 nan 0.000 0.518 145 A N 0.225 122.996 122.820 -0.081 0.000 2.511 145 A HA 0.508 4.828 4.320 0.000 0.000 0.242 145 A C 1.215 178.753 177.584 -0.078 0.000 1.069 145 A CA 0.895 52.859 52.037 -0.121 0.000 0.763 145 A CB 0.310 19.210 19.000 -0.166 0.000 1.001 145 A HN 0.227 nan 8.150 nan 0.000 0.498 146 D N -0.277 120.080 120.400 -0.072 0.000 2.249 146 D HA 0.108 4.748 4.640 0.000 0.000 0.205 146 D C 0.013 176.378 176.300 0.109 0.000 0.962 146 D CA 1.716 55.729 54.000 0.022 0.000 0.860 146 D CB 0.058 40.898 40.800 0.067 0.000 0.955 146 D HN 0.726 nan 8.370 nan 0.000 0.505 147 Y N -1.252 119.045 120.300 -0.006 0.000 2.638 147 Y HA 0.481 5.031 4.550 0.000 0.000 0.335 147 Y C -1.149 174.759 175.900 0.014 0.000 1.155 147 Y CA -1.655 56.451 58.100 0.009 0.000 1.046 147 Y CB 1.032 39.506 38.460 0.024 0.000 1.303 147 Y HN -0.242 nan 8.280 nan 0.000 0.460 148 V N -0.168 119.833 119.914 0.145 0.000 2.628 148 V HA 0.998 5.118 4.120 0.000 0.000 0.306 148 V C 0.032 176.273 176.094 0.245 0.000 1.045 148 V CA -0.393 61.942 62.300 0.059 0.000 0.905 148 V CB 1.305 33.120 31.823 -0.014 0.000 0.997 148 V HN 1.394 nan 8.190 nan 0.000 0.436 149 G N 4.522 113.453 108.800 0.218 0.000 2.347 149 G HA2 0.627 4.587 3.960 0.000 0.000 0.314 149 G HA3 0.627 4.587 3.960 0.000 0.000 0.314 149 G C -0.790 174.115 174.900 0.009 0.000 1.126 149 G CA -0.668 44.545 45.100 0.189 0.000 0.929 149 G HN 0.790 nan 8.290 nan 0.000 0.441 150 L N 2.541 123.757 121.223 -0.011 0.000 2.322 150 L HA 0.869 5.210 4.340 0.000 0.000 0.281 150 L C 0.691 177.533 176.870 -0.047 0.000 1.014 150 L CA -0.490 54.311 54.840 -0.066 0.000 0.815 150 L CB 1.844 43.875 42.059 -0.047 0.000 1.247 150 L HN 0.774 nan 8.230 nan 0.000 0.421 151 G N 3.226 112.012 108.800 -0.024 0.000 2.325 151 G HA2 0.287 4.247 3.960 0.000 0.000 0.295 151 G HA3 0.287 4.247 3.960 0.000 0.000 0.295 151 G C -3.274 171.702 174.900 0.125 0.000 1.274 151 G CA -0.603 44.504 45.100 0.013 0.000 0.857 151 G HN 0.270 nan 8.290 nan 0.000 0.499 152 P HA 0.354 nan 4.420 nan 0.000 0.276 152 P C 1.006 178.272 177.300 -0.058 0.000 1.243 152 P CA -0.372 62.734 63.100 0.010 0.000 0.768 152 P CB 1.015 32.727 31.700 0.019 0.000 0.856 153 I N 2.201 122.681 120.570 -0.149 0.000 2.202 153 I HA -0.117 4.053 4.170 0.000 0.000 0.242 153 I C 0.898 176.750 176.117 -0.442 0.000 1.091 153 I CA 1.578 62.644 61.300 -0.390 0.000 1.368 153 I CB -0.896 36.724 38.000 -0.635 0.000 1.058 153 I HN 0.336 nan 8.210 nan 0.000 0.410 154 Y N -0.231 120.078 120.300 0.016 0.000 2.602 154 Y HA 0.424 4.975 4.550 0.000 0.000 0.342 154 Y C -2.201 173.706 175.900 0.011 0.000 1.029 154 Y CA -2.710 55.398 58.100 0.013 0.000 1.080 154 Y CB 0.863 39.332 38.460 0.016 0.000 1.284 154 Y HN -0.174 nan 8.280 nan 0.000 0.485 155 P HA 0.094 nan 4.420 nan 0.000 0.269 155 P C -0.554 176.797 177.300 0.085 0.000 1.209 155 P CA 0.134 63.291 63.100 0.095 0.000 0.776 155 P CB 0.906 32.647 31.700 0.069 0.000 0.876 156 T N 0.133 114.719 114.554 0.054 0.000 2.942 156 T HA 0.360 4.710 4.350 0.000 0.000 0.327 156 T C -0.582 174.130 174.700 0.021 0.000 1.360 156 T CA -0.552 61.572 62.100 0.040 0.000 1.055 156 T CB 1.002 69.895 68.868 0.042 0.000 1.261 156 T HN 0.432 nan 8.240 nan 0.000 0.485 157 E N 1.399 121.608 120.200 0.015 0.000 2.676 157 E HA 0.223 4.573 4.350 0.000 0.000 0.222 157 E C 1.100 177.700 176.600 -0.001 0.000 0.968 157 E CA -0.271 56.132 56.400 0.005 0.000 1.090 157 E CB 0.388 30.091 29.700 0.005 0.000 1.066 157 E HN 0.510 nan 8.360 nan 0.000 0.496 158 T N 1.114 115.668 114.554 -0.000 0.000 2.777 158 T HA -0.142 4.208 4.350 0.000 0.000 0.266 158 T C 0.866 175.552 174.700 -0.023 0.000 1.040 158 T CA 1.095 63.190 62.100 -0.009 0.000 1.141 158 T CB -0.014 68.849 68.868 -0.008 0.000 0.868 158 T HN 0.066 nan 8.240 nan 0.000 0.444 159 K N 2.030 122.414 120.400 -0.027 0.000 2.201 159 K HA 0.121 4.441 4.320 0.000 0.000 0.278 159 K C 1.446 178.032 176.600 -0.025 0.000 1.027 159 K CA -0.641 55.626 56.287 -0.033 0.000 0.909 159 K CB 0.783 33.261 32.500 -0.037 0.000 1.062 159 K HN -0.071 nan 8.250 nan 0.000 0.465 160 K N 2.660 123.044 120.400 -0.026 0.000 2.076 160 K HA -0.082 4.238 4.320 0.000 0.000 0.204 160 K C -0.623 175.961 176.600 -0.026 0.000 1.051 160 K CA 1.311 57.585 56.287 -0.023 0.000 0.949 160 K CB -0.181 32.306 32.500 -0.022 0.000 0.726 160 K HN 0.641 nan 8.250 nan 0.000 0.443 161 D N 1.381 121.763 120.400 -0.031 0.000 2.479 161 D HA 0.195 4.835 4.640 0.000 0.000 0.247 161 D C -1.071 175.197 176.300 -0.053 0.000 1.119 161 D CA -0.372 53.605 54.000 -0.039 0.000 0.922 161 D CB 1.412 42.190 40.800 -0.038 0.000 1.014 161 D HN -0.144 nan 8.370 nan 0.000 0.510 162 T N 1.252 115.775 114.554 -0.052 0.000 2.867 162 T HA 0.315 4.665 4.350 0.000 0.000 0.282 162 T C 0.469 175.114 174.700 -0.091 0.000 1.000 162 T CA -0.881 61.181 62.100 -0.063 0.000 1.042 162 T CB 0.960 69.809 68.868 -0.032 0.000 0.973 162 T HN 0.099 nan 8.240 nan 0.000 0.465 163 R N 1.326 121.733 120.500 -0.156 0.000 2.801 163 R HA 0.466 4.806 4.340 0.000 0.000 0.273 163 R C 0.490 176.745 176.300 -0.074 0.000 1.080 163 R CA -0.402 55.597 56.100 -0.168 0.000 1.197 163 R CB -0.014 30.077 30.300 -0.349 0.000 1.109 163 R HN 0.726 nan 8.270 nan 0.000 0.535 164 A N 0.918 123.708 122.820 -0.051 0.000 2.425 164 A HA 0.192 4.512 4.320 0.000 0.000 0.242 164 A C 0.201 177.782 177.584 -0.005 0.000 1.077 164 A CA -0.483 51.542 52.037 -0.021 0.000 0.781 164 A CB 0.304 19.296 19.000 -0.015 0.000 1.020 164 A HN 0.396 nan 8.150 nan 0.000 0.494 165 V N 2.082 121.997 119.914 0.002 0.000 2.673 165 V HA 0.025 4.145 4.120 0.000 0.000 0.303 165 V C 1.299 177.391 176.094 -0.003 0.000 1.046 165 V CA 1.401 63.704 62.300 0.005 0.000 1.126 165 V CB 0.616 32.451 31.823 0.021 0.000 0.934 165 V HN 1.075 nan 8.190 nan 0.000 0.487 166 Q N 3.742 123.529 119.800 -0.021 0.000 2.140 166 Q HA 0.416 4.756 4.340 0.000 0.000 0.227 166 Q C 0.863 176.830 176.000 -0.054 0.000 0.798 166 Q CA 0.225 56.014 55.803 -0.024 0.000 0.987 166 Q CB 0.853 29.586 28.738 -0.008 0.000 1.161 166 Q HN 0.968 nan 8.270 nan 0.000 0.480 167 G N 1.816 110.556 108.800 -0.100 0.000 2.574 167 G HA2 -0.387 3.573 3.960 0.000 0.000 0.282 167 G HA3 -0.387 3.573 3.960 0.000 0.000 0.282 167 G C 0.591 175.391 174.900 -0.167 0.000 1.257 167 G CA 0.846 45.857 45.100 -0.149 0.000 0.956 167 G HN 0.781 nan 8.290 nan 0.000 0.560 168 V N -1.094 118.752 119.914 -0.113 0.000 3.577 168 V HA 0.411 4.531 4.120 0.000 0.000 0.294 168 V C 2.379 178.447 176.094 -0.043 0.000 1.317 168 V CA 1.573 63.825 62.300 -0.081 0.000 1.169 168 V CB -0.308 31.483 31.823 -0.054 0.000 1.011 168 V HN 1.736 nan 8.190 nan 0.000 0.426 169 S N 1.231 116.910 115.700 -0.035 0.000 2.368 169 S HA -0.193 4.277 4.470 0.000 0.000 0.225 169 S C 1.809 176.400 174.600 -0.015 0.000 1.030 169 S CA 1.782 59.971 58.200 -0.018 0.000 0.999 169 S CB -0.553 62.641 63.200 -0.012 0.000 0.844 169 S HN 0.582 nan 8.310 nan 0.000 0.459 170 L N 1.570 122.781 121.223 -0.020 0.000 2.072 170 L HA 0.268 4.608 4.340 0.000 0.000 0.205 170 L C 2.211 179.072 176.870 -0.016 0.000 1.079 170 L CA 1.232 56.063 54.840 -0.015 0.000 0.752 170 L CB -0.650 41.399 42.059 -0.016 0.000 0.906 170 L HN 0.352 nan 8.230 nan 0.000 0.436 171 I N -0.365 120.193 120.570 -0.021 0.000 2.151 171 I HA -0.335 3.835 4.170 0.000 0.000 0.243 171 I C 2.370 178.484 176.117 -0.005 0.000 1.080 171 I CA 1.731 63.023 61.300 -0.013 0.000 1.339 171 I CB -0.450 37.539 38.000 -0.018 0.000 1.039 171 I HN 0.354 nan 8.210 nan 0.000 0.409 172 E N 0.745 120.941 120.200 -0.006 0.000 2.072 172 E HA -0.177 4.173 4.350 0.000 0.000 0.191 172 E C 2.370 178.971 176.600 0.001 0.000 0.985 172 E CA 1.178 57.578 56.400 0.001 0.000 0.801 172 E CB -0.167 29.534 29.700 0.001 0.000 0.750 172 E HN 0.528 nan 8.360 nan 0.000 0.452 173 A N 0.897 123.716 122.820 -0.001 0.000 1.930 173 A HA -0.127 4.193 4.320 0.000 0.000 0.217 173 A C 2.471 180.055 177.584 -0.000 0.000 1.175 173 A CA 0.994 53.031 52.037 -0.000 0.000 0.627 173 A CB -0.564 18.435 19.000 -0.001 0.000 0.815 173 A HN 0.103 nan 8.150 nan 0.000 0.443 174 V N 0.215 120.128 119.914 -0.002 0.000 2.295 174 V HA -0.224 3.896 4.120 0.000 0.000 0.246 174 V C 2.725 178.821 176.094 0.003 0.000 1.049 174 V CA 2.041 64.341 62.300 -0.001 0.000 1.024 174 V CB -0.738 31.084 31.823 -0.002 0.000 0.648 174 V HN 0.450 nan 8.190 nan 0.000 0.447 175 R N -0.092 120.411 120.500 0.005 0.000 2.115 175 R HA 0.003 4.343 4.340 0.000 0.000 0.226 175 R C 2.301 178.606 176.300 0.008 0.000 1.100 175 R CA 0.913 57.018 56.100 0.008 0.000 0.980 175 R CB -0.665 29.642 30.300 0.011 0.000 0.875 175 R HN 0.470 nan 8.270 nan 0.000 0.445 176 R N 0.711 121.215 120.500 0.007 0.000 2.152 176 R HA -0.062 4.278 4.340 0.000 0.000 0.232 176 R C 1.832 178.135 176.300 0.005 0.000 1.117 176 R CA 1.008 57.112 56.100 0.007 0.000 0.981 176 R CB 0.023 30.326 30.300 0.006 0.000 0.870 176 R HN 0.366 nan 8.270 nan 0.000 0.451 177 Q N -0.833 118.969 119.800 0.004 0.000 2.444 177 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 177 Q C 0.723 176.725 176.000 0.004 0.000 0.948 177 Q CA 0.585 56.389 55.803 0.003 0.000 0.946 177 Q CB 0.846 29.585 28.738 0.002 0.000 1.027 177 Q HN 0.546 nan 8.270 nan 0.000 0.513 178 G N 1.542 110.345 108.800 0.005 0.000 2.143 178 G HA2 -0.266 3.694 3.960 0.000 0.000 0.249 178 G HA3 -0.266 3.694 3.960 0.000 0.000 0.249 178 G C 0.118 175.021 174.900 0.006 0.000 0.981 178 G CA -0.237 44.866 45.100 0.006 0.000 0.665 178 G HN 0.327 nan 8.290 nan 0.000 0.528 179 I N 2.089 122.662 120.570 0.005 0.000 2.452 179 I HA 0.264 4.434 4.170 0.000 0.000 0.287 179 I C 1.589 177.712 176.117 0.009 0.000 1.079 179 I CA 0.649 61.952 61.300 0.005 0.000 1.387 179 I CB 1.305 39.307 38.000 0.002 0.000 1.404 179 I HN 0.271 nan 8.210 nan 0.000 0.522 180 S N 6.250 121.957 115.700 0.010 0.000 2.554 180 S HA 0.229 4.699 4.470 0.000 0.000 0.226 180 S C 0.561 175.172 174.600 0.019 0.000 0.980 180 S CA -0.494 57.715 58.200 0.014 0.000 0.939 180 S CB -0.109 63.099 63.200 0.013 0.000 0.832 180 S HN 0.576 nan 8.310 nan 0.000 0.486 181 I N 3.044 123.626 120.570 0.019 0.000 2.880 181 I HA 0.117 4.287 4.170 0.000 0.000 0.296 181 I C -2.444 173.700 176.117 0.044 0.000 1.220 181 I CA -1.810 59.506 61.300 0.028 0.000 1.435 181 I CB 0.780 38.791 38.000 0.020 0.000 1.339 181 I HN 0.065 nan 8.210 nan 0.000 0.583 182 P HA 0.183 nan 4.420 nan 0.000 0.267 182 P C -1.021 176.347 177.300 0.112 0.000 1.205 182 P CA 0.451 63.598 63.100 0.078 0.000 0.765 182 P CB 0.351 32.107 31.700 0.092 0.000 0.828 183 I N 2.923 123.541 120.570 0.080 0.000 2.465 183 I HA 0.388 4.558 4.170 0.000 0.000 0.291 183 I C -0.415 175.744 176.117 0.070 0.000 1.014 183 I CA -0.980 60.372 61.300 0.086 0.000 1.093 183 I CB 2.288 40.316 38.000 0.047 0.000 1.267 183 I HN 0.043 nan 8.210 nan 0.000 0.431 184 V N 5.713 125.688 119.914 0.102 0.000 2.448 184 V HA 0.727 4.847 4.120 0.000 0.000 0.295 184 V C 0.273 176.394 176.094 0.046 0.000 1.025 184 V CA -0.193 62.147 62.300 0.067 0.000 0.859 184 V CB 1.713 33.586 31.823 0.082 0.000 0.988 184 V HN 0.837 nan 8.190 nan 0.000 0.431 185 G N 5.579 114.387 108.800 0.013 0.000 2.444 185 G HA2 0.627 4.587 3.960 0.000 0.000 0.268 185 G HA3 0.627 4.587 3.960 0.000 0.000 0.268 185 G C -0.934 173.948 174.900 -0.030 0.000 1.203 185 G CA -0.331 44.758 45.100 -0.018 0.000 0.835 185 G HN 0.903 nan 8.290 nan 0.000 0.543 186 I N -0.194 120.349 120.570 -0.046 0.000 2.827 186 I HA 0.674 4.844 4.170 0.000 0.000 0.298 186 I C -0.255 175.844 176.117 -0.029 0.000 1.235 186 I CA -0.222 61.048 61.300 -0.050 0.000 1.021 186 I CB 2.281 40.228 38.000 -0.089 0.000 1.259 186 I HN 1.215 nan 8.210 nan 0.000 0.427 187 G N 4.072 112.876 108.800 0.006 0.000 3.306 187 G HA2 0.412 4.372 3.960 0.000 0.000 0.672 187 G HA3 0.412 4.372 3.960 0.000 0.000 0.672 187 G C 0.328 175.305 174.900 0.128 0.000 1.212 187 G CA -0.385 44.737 45.100 0.037 0.000 1.150 187 G HN 1.788 nan 8.290 nan 0.000 0.509 188 G N 0.502 109.384 108.800 0.138 0.000 2.225 188 G HA2 -0.208 3.752 3.960 0.000 0.000 0.267 188 G HA3 -0.208 3.752 3.960 0.000 0.000 0.267 188 G C 0.587 175.637 174.900 0.249 0.000 1.024 188 G CA 0.645 45.853 45.100 0.181 0.000 0.784 188 G HN 1.559 nan 8.290 nan 0.000 0.507 189 I N 1.549 122.270 120.570 0.251 0.000 2.441 189 I HA 0.420 4.590 4.170 0.000 0.000 0.287 189 I C 1.170 177.459 176.117 0.286 0.000 1.049 189 I CA 0.386 61.863 61.300 0.294 0.000 1.381 189 I CB 1.008 39.163 38.000 0.259 0.000 1.409 189 I HN 0.334 nan 8.210 nan 0.000 0.523 190 T N 2.102 116.794 114.554 0.231 0.000 2.910 190 T HA 0.516 4.866 4.350 0.000 0.000 0.287 190 T C 1.023 175.706 174.700 -0.028 0.000 1.050 190 T CA -0.781 61.417 62.100 0.165 0.000 1.011 190 T CB 1.528 70.388 68.868 -0.014 0.000 1.195 190 T HN 0.392 nan 8.240 nan 0.000 0.540 191 I N 0.686 120.965 120.570 -0.484 0.000 2.264 191 I HA -0.157 4.013 4.170 0.000 0.000 0.248 191 I C 1.939 177.904 176.117 -0.254 0.000 1.111 191 I CA 1.476 62.402 61.300 -0.624 0.000 1.382 191 I CB -0.342 37.251 38.000 -0.678 0.000 1.060 191 I HN 0.696 nan 8.210 nan 0.000 0.418 192 D N 0.896 121.185 120.400 -0.185 0.000 2.269 192 D HA -0.114 4.526 4.640 0.000 0.000 0.208 192 D C 1.041 177.266 176.300 -0.126 0.000 0.963 192 D CA 1.047 54.965 54.000 -0.136 0.000 0.864 192 D CB -0.380 40.346 40.800 -0.123 0.000 0.936 192 D HN 0.557 nan 8.370 nan 0.000 0.505 193 N N -0.079 118.545 118.700 -0.125 0.000 2.200 193 N HA 0.180 4.920 4.740 0.000 0.000 0.224 193 N C 1.063 176.597 175.510 0.039 0.000 1.179 193 N CA -0.026 52.940 53.050 -0.140 0.000 0.877 193 N CB 0.279 38.483 38.487 -0.472 0.000 1.072 193 N HN -0.049 nan 8.380 nan 0.000 0.519 194 A N 0.660 123.508 122.820 0.046 0.000 1.898 194 A HA 0.358 4.678 4.320 0.000 0.000 0.214 194 A C 2.350 179.928 177.584 -0.009 0.000 1.183 194 A CA 1.250 53.359 52.037 0.120 0.000 0.622 194 A CB -0.987 18.141 19.000 0.213 0.000 0.824 194 A HN 0.370 nan 8.150 nan 0.000 0.444 195 A N 0.616 123.321 122.820 -0.193 0.000 1.892 195 A HA -0.109 4.211 4.320 0.000 0.000 0.218 195 A C 0.142 177.542 177.584 -0.307 0.000 1.188 195 A CA 2.102 53.833 52.037 -0.510 0.000 0.631 195 A CB -1.785 16.553 19.000 -1.103 0.000 0.822 195 A HN 0.449 nan 8.150 nan 0.000 0.447 196 P HA -0.065 nan 4.420 nan 0.000 0.222 196 P C 1.499 178.799 177.300 0.001 0.000 1.147 196 P CA 0.984 64.062 63.100 -0.036 0.000 0.790 196 P CB -0.121 31.600 31.700 0.036 0.000 0.780 197 V N -0.036 119.890 119.914 0.021 0.000 2.295 197 V HA -0.226 3.894 4.120 0.000 0.000 0.246 197 V C 2.320 178.420 176.094 0.010 0.000 1.049 197 V CA 1.574 63.880 62.300 0.011 0.000 1.024 197 V CB -1.065 30.776 31.823 0.030 0.000 0.648 197 V HN 0.050 nan 8.190 nan 0.000 0.447 198 I N 0.064 120.641 120.570 0.011 0.000 2.226 198 I HA -0.259 3.911 4.170 0.000 0.000 0.245 198 I C 2.596 178.743 176.117 0.050 0.000 1.100 198 I CA 1.653 62.976 61.300 0.039 0.000 1.374 198 I CB -1.422 36.618 38.000 0.068 0.000 1.057 198 I HN 0.444 nan 8.210 nan 0.000 0.413 199 Q N 0.514 120.336 119.800 0.038 0.000 2.170 199 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 199 Q C 2.311 178.338 176.000 0.044 0.000 0.976 199 Q CA 1.616 57.458 55.803 0.065 0.000 0.858 199 Q CB -0.224 28.551 28.738 0.063 0.000 0.907 199 Q HN 0.553 nan 8.270 nan 0.000 0.433 200 A N -0.034 122.802 122.820 0.026 0.000 2.067 200 A HA 0.091 4.411 4.320 0.000 0.000 0.219 200 A C 1.614 179.210 177.584 0.019 0.000 1.158 200 A CA 1.362 53.410 52.037 0.018 0.000 0.661 200 A CB -0.163 18.838 19.000 0.002 0.000 0.801 200 A HN 0.500 nan 8.150 nan 0.000 0.452 201 G N -3.129 105.686 108.800 0.025 0.000 2.273 201 G HA2 0.279 4.239 3.960 0.000 0.000 0.162 201 G HA3 0.279 4.239 3.960 0.000 0.000 0.162 201 G C 0.287 175.202 174.900 0.025 0.000 1.006 201 G CA 0.050 45.166 45.100 0.026 0.000 0.704 201 G HN 1.319 nan 8.290 nan 0.000 0.487 202 A N 0.326 123.160 122.820 0.024 0.000 2.351 202 A HA 0.580 4.900 4.320 0.000 0.000 0.257 202 A C 0.869 178.472 177.584 0.031 0.000 1.087 202 A CA 0.512 52.564 52.037 0.025 0.000 0.798 202 A CB 0.378 19.390 19.000 0.019 0.000 1.033 202 A HN 0.136 nan 8.150 nan 0.000 0.488 203 D N 0.475 120.891 120.400 0.026 0.000 2.339 203 D HA 0.303 4.943 4.640 0.000 0.000 0.217 203 D C 0.700 177.009 176.300 0.014 0.000 1.050 203 D CA 1.372 55.385 54.000 0.021 0.000 0.856 203 D CB 0.538 41.344 40.800 0.010 0.000 0.922 203 D HN 0.783 nan 8.370 nan 0.000 0.518 204 G N 0.054 108.866 108.800 0.020 0.000 2.356 204 G HA2 0.387 4.347 3.960 0.000 0.000 0.294 204 G HA3 0.387 4.347 3.960 0.000 0.000 0.294 204 G C -1.457 173.460 174.900 0.028 0.000 1.423 204 G CA -0.465 44.648 45.100 0.022 0.000 0.806 204 G HN 0.037 nan 8.290 nan 0.000 0.527 205 V N -2.292 117.636 119.914 0.023 0.000 2.769 205 V HA 0.931 5.051 4.120 0.000 0.000 0.312 205 V C -0.005 176.064 176.094 -0.042 0.000 1.061 205 V CA -0.544 61.758 62.300 0.003 0.000 0.931 205 V CB 1.444 33.287 31.823 0.034 0.000 1.010 205 V HN 1.358 nan 8.190 nan 0.000 0.433 206 S N 5.164 120.819 115.700 -0.075 0.000 2.503 206 S HA 0.922 5.392 4.470 0.000 0.000 0.301 206 S C -0.582 173.923 174.600 -0.158 0.000 1.087 206 S CA -0.696 57.410 58.200 -0.156 0.000 1.042 206 S CB 1.437 64.453 63.200 -0.307 0.000 1.043 206 S HN 1.449 nan 8.310 nan 0.000 0.489 207 M N 4.507 124.017 119.600 -0.149 0.000 2.520 207 M HA 0.495 4.975 4.480 0.000 0.000 0.280 207 M C -1.500 174.832 176.300 0.053 0.000 1.232 207 M CA -0.564 54.701 55.300 -0.057 0.000 0.892 207 M CB 0.358 32.894 32.600 -0.107 0.000 1.728 207 M HN 0.590 nan 8.290 nan 0.000 0.475 208 I N 0.843 121.453 120.570 0.066 0.000 4.300 208 I HA 0.066 4.236 4.170 0.000 0.000 0.234 208 I C 2.184 178.439 176.117 0.229 0.000 1.037 208 I CA 1.185 62.556 61.300 0.119 0.000 1.620 208 I CB -0.428 37.567 38.000 -0.008 0.000 1.514 208 I HN 0.912 nan 8.210 nan 0.000 0.462 209 S N 2.125 117.909 115.700 0.140 0.000 2.359 209 S HA -0.187 4.284 4.470 0.000 0.000 0.224 209 S C 2.191 176.881 174.600 0.151 0.000 1.035 209 S CA 1.136 59.415 58.200 0.131 0.000 1.018 209 S CB -0.874 62.376 63.200 0.083 0.000 0.876 209 S HN 0.431 nan 8.310 nan 0.000 0.448 210 A N 1.198 124.124 122.820 0.177 0.000 2.084 210 A HA 0.058 4.378 4.320 0.000 0.000 0.221 210 A C 2.129 179.841 177.584 0.213 0.000 1.161 210 A CA 1.565 53.731 52.037 0.215 0.000 0.653 210 A CB -0.667 18.555 19.000 0.371 0.000 0.802 210 A HN 0.671 nan 8.150 nan 0.000 0.457 211 I N -1.275 119.399 120.570 0.173 0.000 3.194 211 I HA -0.079 4.091 4.170 0.000 0.000 0.271 211 I C 2.635 178.783 176.117 0.051 0.000 1.150 211 I CA 1.002 62.310 61.300 0.014 0.000 1.440 211 I CB -0.106 37.684 38.000 -0.350 0.000 1.276 211 I HN 0.404 nan 8.210 nan 0.000 0.457 212 S N 0.391 116.225 115.700 0.224 0.000 2.423 212 S HA -0.126 4.344 4.470 0.000 0.000 0.231 212 S C 1.621 176.307 174.600 0.144 0.000 1.014 212 S CA 0.863 59.221 58.200 0.264 0.000 0.965 212 S CB -0.234 63.188 63.200 0.369 0.000 0.785 212 S HN 0.469 nan 8.310 nan 0.000 0.495 213 Q N 0.698 120.564 119.800 0.110 0.000 2.198 213 Q HA 0.481 4.821 4.340 0.000 0.000 0.209 213 Q C 0.324 176.356 176.000 0.052 0.000 0.848 213 Q CA -0.051 55.795 55.803 0.071 0.000 0.974 213 Q CB 0.776 29.551 28.738 0.062 0.000 1.115 213 Q HN 0.691 nan 8.270 nan 0.000 0.494 214 A N 1.435 124.286 122.820 0.050 0.000 2.351 214 A HA 0.084 4.404 4.320 0.000 0.000 0.257 214 A C 1.016 178.612 177.584 0.020 0.000 1.087 214 A CA -0.231 51.823 52.037 0.030 0.000 0.798 214 A CB 0.421 19.435 19.000 0.024 0.000 1.033 214 A HN 0.399 nan 8.150 nan 0.000 0.488 215 E N 0.102 120.308 120.200 0.011 0.000 2.285 215 E HA -0.063 4.287 4.350 0.000 0.000 0.194 215 E C -0.289 176.314 176.600 0.005 0.000 0.997 215 E CA 1.012 57.417 56.400 0.008 0.000 0.845 215 E CB 0.233 29.935 29.700 0.004 0.000 0.782 215 E HN 0.438 nan 8.360 nan 0.000 0.491 216 D N 0.397 120.798 120.400 0.001 0.000 2.378 216 D HA 0.179 4.819 4.640 0.000 0.000 0.265 216 D C -2.030 174.264 176.300 -0.009 0.000 1.229 216 D CA -2.618 51.380 54.000 -0.003 0.000 0.914 216 D CB 1.560 42.357 40.800 -0.006 0.000 1.140 216 D HN -0.151 nan 8.370 nan 0.000 0.516 217 P HA -0.118 nan 4.420 nan 0.000 0.217 217 P C 1.252 178.520 177.300 -0.053 0.000 1.150 217 P CA 0.752 63.825 63.100 -0.045 0.000 0.832 217 P CB 0.570 32.237 31.700 -0.055 0.000 0.787 218 E N -0.141 120.040 120.200 -0.031 0.000 2.038 218 E HA -0.153 4.197 4.350 0.000 0.000 0.195 218 E C 1.899 178.493 176.600 -0.010 0.000 1.000 218 E CA 1.550 57.937 56.400 -0.022 0.000 0.803 218 E CB -0.285 29.409 29.700 -0.011 0.000 0.750 218 E HN 0.080 nan 8.360 nan 0.000 0.448 219 S N 0.345 116.040 115.700 -0.008 0.000 2.368 219 S HA -0.153 4.317 4.470 0.000 0.000 0.225 219 S C 1.997 176.595 174.600 -0.004 0.000 1.030 219 S CA 0.954 59.150 58.200 -0.007 0.000 0.999 219 S CB -0.247 62.946 63.200 -0.012 0.000 0.844 219 S HN 0.482 nan 8.310 nan 0.000 0.459 220 A N 1.672 124.492 122.820 -0.000 0.000 1.902 220 A HA 0.058 4.378 4.320 0.000 0.000 0.217 220 A C 2.374 180.040 177.584 0.137 0.000 1.181 220 A CA 1.775 53.827 52.037 0.026 0.000 0.623 220 A CB -1.143 17.884 19.000 0.045 0.000 0.818 220 A HN 0.522 nan 8.150 nan 0.000 0.443 221 A N -0.408 122.466 122.820 0.090 0.000 1.933 221 A HA -0.176 4.144 4.320 0.000 0.000 0.218 221 A C 2.252 179.911 177.584 0.124 0.000 1.175 221 A CA 1.838 53.940 52.037 0.107 0.000 0.628 221 A CB -0.455 18.532 19.000 -0.022 0.000 0.814 221 A HN 0.573 nan 8.150 nan 0.000 0.444 222 R N -0.200 120.339 120.500 0.065 0.000 2.115 222 R HA -0.056 4.284 4.340 0.000 0.000 0.226 222 R C 1.970 178.303 176.300 0.055 0.000 1.100 222 R CA 1.471 57.603 56.100 0.053 0.000 0.980 222 R CB -0.167 30.148 30.300 0.024 0.000 0.875 222 R HN 0.502 nan 8.270 nan 0.000 0.445 223 K N -0.440 119.976 120.400 0.028 0.000 2.057 223 K HA -0.105 4.215 4.320 0.000 0.000 0.206 223 K C 1.901 178.502 176.600 0.002 0.000 1.050 223 K CA 1.438 57.712 56.287 -0.022 0.000 0.935 223 K CB -0.191 32.248 32.500 -0.102 0.000 0.715 223 K HN 0.132 nan 8.250 nan 0.000 0.439 224 F N 1.283 121.238 119.950 0.007 0.000 2.095 224 F HA -0.250 4.277 4.527 0.000 0.000 0.298 224 F C 2.738 178.557 175.800 0.032 0.000 1.104 224 F CA 1.203 59.215 58.000 0.019 0.000 1.232 224 F CB -0.100 38.909 39.000 0.015 0.000 0.987 224 F HN -0.044 nan 8.300 nan 0.000 0.475 225 R N 0.868 121.502 120.500 0.222 0.000 2.081 225 R HA -0.149 4.191 4.340 0.000 0.000 0.235 225 R C 1.892 178.259 176.300 0.112 0.000 1.131 225 R CA 1.767 57.951 56.100 0.139 0.000 0.960 225 R CB -0.574 29.784 30.300 0.096 0.000 0.856 225 R HN 0.319 nan 8.270 nan 0.000 0.436 226 E N -0.471 119.784 120.200 0.091 0.000 2.051 226 E HA -0.223 4.127 4.350 0.000 0.000 0.192 226 E C 1.807 178.466 176.600 0.098 0.000 0.991 226 E CA 1.464 57.907 56.400 0.071 0.000 0.799 226 E CB -0.098 29.629 29.700 0.045 0.000 0.748 226 E HN 0.339 nan 8.360 nan 0.000 0.449 227 E N 0.731 121.001 120.200 0.118 0.000 2.051 227 E HA -0.184 4.166 4.350 0.000 0.000 0.192 227 E C 1.826 178.579 176.600 0.254 0.000 0.991 227 E CA 1.082 57.591 56.400 0.181 0.000 0.799 227 E CB -0.040 29.728 29.700 0.113 0.000 0.748 227 E HN 0.126 nan 8.360 nan 0.000 0.449 228 I N 1.014 121.706 120.570 0.204 0.000 2.315 228 I HA -0.196 3.974 4.170 0.000 0.000 0.248 228 I C 2.208 178.425 176.117 0.167 0.000 1.117 228 I CA 1.336 62.751 61.300 0.193 0.000 1.404 228 I CB -1.256 36.839 38.000 0.158 0.000 1.071 228 I HN 0.312 nan 8.210 nan 0.000 0.419 229 Q N -0.086 119.788 119.800 0.124 0.000 2.167 229 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 229 Q C 2.138 178.176 176.000 0.063 0.000 0.970 229 Q CA 1.657 57.509 55.803 0.081 0.000 0.855 229 Q CB -0.234 28.538 28.738 0.057 0.000 0.911 229 Q HN 0.462 nan 8.270 nan 0.000 0.438 230 T N 0.268 114.862 114.554 0.066 0.000 2.708 230 T HA -0.159 4.191 4.350 0.000 0.000 0.266 230 T C 1.323 175.950 174.700 -0.122 0.000 1.037 230 T CA 1.293 63.365 62.100 -0.048 0.000 1.146 230 T CB -0.284 68.535 68.868 -0.080 0.000 0.865 230 T HN 0.320 nan 8.240 nan 0.000 0.435 231 Y N 0.952 121.270 120.300 0.030 0.000 2.475 231 Y HA 0.169 4.719 4.550 0.000 0.000 0.289 231 Y C 2.375 178.292 175.900 0.028 0.000 1.121 231 Y CA 0.488 58.606 58.100 0.030 0.000 1.257 231 Y CB -0.015 38.469 38.460 0.039 0.000 1.026 231 Y HN 0.093 nan 8.280 nan 0.000 0.555 232 K N -0.829 119.658 120.400 0.146 0.000 2.296 232 K HA -0.049 4.271 4.320 0.000 0.000 0.200 232 K C 1.805 178.433 176.600 0.047 0.000 1.048 232 K CA 1.256 57.596 56.287 0.089 0.000 0.966 232 K CB -0.064 32.481 32.500 0.076 0.000 0.754 232 K HN 0.162 nan 8.250 nan 0.000 0.466 233 T N 0.032 114.600 114.554 0.023 0.000 2.867 233 T HA -0.096 4.254 4.350 0.000 0.000 0.268 233 T C 1.714 176.410 174.700 -0.007 0.000 1.057 233 T CA 1.482 63.582 62.100 -0.000 0.000 1.136 233 T CB -0.072 68.783 68.868 -0.021 0.000 0.874 233 T HN 0.430 nan 8.240 nan 0.000 0.466 234 G N 0.426 109.217 108.800 -0.015 0.000 2.887 234 G HA2 0.508 4.469 3.960 0.000 0.000 0.211 234 G HA3 0.508 4.469 3.960 0.000 0.000 0.211 234 G C 0.458 175.370 174.900 0.020 0.000 1.152 234 G CA 0.520 45.611 45.100 -0.015 0.000 0.769 234 G HN 0.785 nan 8.290 nan 0.000 0.541 235 R N 0.000 120.525 120.500 0.042 0.000 2.786 235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 235 R CA 0.000 nan 56.100 nan 0.000 0.921 235 R CB 0.000 nan 30.300 nan 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535