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 1d2a_1_B DATA FIRST_RESID 5 DATA SEQUENCE PKISVAFIAL GNFCRSPMAE AIFKHEVEKA NLENRFNKID SFGTSNYHVG DATA SEQUENCE ESPDHRTVSI CKQHGVKINH KGKQIKTKHF DEYDYIIGMD ESNINNLKKI DATA SEQUENCE QPEGSKAKVC LFGDWNTNDG TVQTIIEDPW YGDIQDFEYN FKQITYFSKQ DATA SEQUENCE FLKKEL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.273 177.300 -0.045 0.000 1.155 5 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 5 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 6 K N 1.779 122.159 120.400 -0.034 0.000 2.174 6 K HA 0.616 4.937 4.320 0.001 0.000 0.275 6 K C -0.014 176.576 176.600 -0.017 0.000 1.015 6 K CA -0.637 55.621 56.287 -0.048 0.000 0.933 6 K CB 1.248 33.745 32.500 -0.006 0.000 1.025 6 K HN 0.362 nan 8.250 nan 0.000 0.463 7 I N 0.971 121.511 120.570 -0.051 0.000 2.498 7 I HA 0.159 4.329 4.170 0.001 0.000 0.301 7 I C -0.103 176.169 176.117 0.259 0.000 0.984 7 I CA -0.363 61.001 61.300 0.107 0.000 1.204 7 I CB 1.996 40.063 38.000 0.113 0.000 1.362 7 I HN 0.416 nan 8.210 nan 0.000 0.471 8 S N 3.980 119.846 115.700 0.277 0.000 2.478 8 S HA 0.615 5.085 4.470 0.001 0.000 0.312 8 S C -0.610 174.228 174.600 0.396 0.000 1.094 8 S CA -0.576 57.797 58.200 0.288 0.000 1.081 8 S CB 1.639 64.880 63.200 0.067 0.000 1.007 8 S HN 0.273 nan 8.310 nan 0.000 0.475 9 V N 2.526 122.625 119.914 0.309 0.000 2.540 9 V HA 0.851 4.971 4.120 0.001 0.000 0.302 9 V C -0.207 175.687 176.094 -0.335 0.000 1.035 9 V CA -0.706 61.539 62.300 -0.092 0.000 0.873 9 V CB 1.621 33.127 31.823 -0.528 0.000 0.992 9 V HN 0.940 nan 8.190 nan 0.000 0.428 10 A N 4.531 126.965 122.820 -0.645 0.000 2.343 10 A HA 0.880 5.200 4.320 0.001 0.000 0.308 10 A C -1.158 175.969 177.584 -0.761 0.000 1.092 10 A CA -0.372 51.225 52.037 -0.734 0.000 0.751 10 A CB 0.759 19.105 19.000 -1.089 0.000 1.203 10 A HN 0.633 nan 8.150 nan 0.000 0.452 11 F N 1.794 121.530 119.950 -0.356 0.000 2.420 11 F HA 0.652 5.179 4.527 0.001 0.000 0.342 11 F C 0.051 175.726 175.800 -0.208 0.000 1.113 11 F CA -0.171 57.613 58.000 -0.360 0.000 1.059 11 F CB 1.646 40.388 39.000 -0.430 0.000 1.128 11 F HN 0.336 nan 8.300 nan 0.000 0.475 12 I N 2.480 123.048 120.570 -0.003 0.000 2.619 12 I HA 0.702 4.873 4.170 0.001 0.000 0.292 12 I C -0.198 175.939 176.117 0.034 0.000 1.100 12 I CA -0.166 61.142 61.300 0.014 0.000 1.043 12 I CB 1.972 39.948 38.000 -0.039 0.000 1.239 12 I HN 0.742 nan 8.210 nan 0.000 0.420 13 A N 3.666 126.510 122.820 0.040 0.000 4.069 13 A HA 0.664 4.985 4.320 0.001 0.000 0.188 13 A C -0.045 177.553 177.584 0.022 0.000 0.718 13 A CA -0.233 51.828 52.037 0.041 0.000 0.753 13 A CB 0.026 19.053 19.000 0.045 0.000 1.566 13 A HN 0.562 nan 8.150 nan 0.000 0.836 14 L N -0.910 120.322 121.223 0.015 0.000 2.276 14 L HA 0.420 4.760 4.340 0.001 0.000 0.194 14 L C 1.936 178.752 176.870 -0.090 0.000 1.099 14 L CA 2.534 57.349 54.840 -0.041 0.000 0.800 14 L CB -0.579 41.478 42.059 -0.003 0.000 0.994 14 L HN 0.689 nan 8.230 nan 0.000 0.475 15 G N -1.375 107.431 108.800 0.011 0.000 3.088 15 G HA2 -0.061 3.899 3.960 0.001 0.000 0.217 15 G HA3 -0.061 3.899 3.960 0.001 0.000 0.217 15 G C 0.440 175.457 174.900 0.196 0.000 1.159 15 G CA 0.224 45.391 45.100 0.112 0.000 0.760 15 G HN 0.604 nan 8.290 nan 0.000 0.550 16 N N -1.273 117.514 118.700 0.144 0.000 2.699 16 N HA -0.246 4.494 4.740 0.001 0.000 0.256 16 N C 0.136 175.816 175.510 0.284 0.000 0.993 16 N CA 0.392 53.545 53.050 0.172 0.000 0.759 16 N CB -0.541 38.061 38.487 0.192 0.000 0.906 16 N HN 0.324 nan 8.380 nan 0.000 0.541 17 F N -1.375 118.570 119.950 -0.008 0.000 2.557 17 F HA 0.298 4.825 4.527 0.001 0.000 0.300 17 F C 1.619 177.438 175.800 0.032 0.000 0.867 17 F CA 0.539 58.495 58.000 -0.072 0.000 1.085 17 F CB 0.245 39.014 39.000 -0.384 0.000 0.907 17 F HN 0.317 nan 8.300 nan 0.000 0.700 18 C N 0.125 119.523 119.300 0.164 0.000 2.877 18 C HA 0.239 4.699 4.460 0.001 0.000 0.273 18 C C 2.474 177.498 174.990 0.057 0.000 1.717 18 C CA 0.178 59.293 59.018 0.161 0.000 1.786 18 C CB -0.659 27.192 27.740 0.185 0.000 1.687 18 C HN 0.249 nan 8.230 nan 0.000 0.748 19 R N 2.335 122.838 120.500 0.005 0.000 2.062 19 R HA -0.068 4.273 4.340 0.001 0.000 0.226 19 R C 2.394 178.660 176.300 -0.057 0.000 1.125 19 R CA 1.841 57.925 56.100 -0.028 0.000 0.966 19 R CB -0.441 29.851 30.300 -0.014 0.000 0.861 19 R HN 0.680 nan 8.270 nan 0.000 0.433 20 S N 0.905 116.580 115.700 -0.041 0.000 2.368 20 S HA -0.006 4.464 4.470 0.001 0.000 0.224 20 S C -1.001 173.485 174.600 -0.189 0.000 1.029 20 S CA 0.681 58.831 58.200 -0.083 0.000 0.988 20 S CB -1.130 62.055 63.200 -0.026 0.000 0.838 20 S HN 0.118 nan 8.310 nan 0.000 0.462 21 P HA 0.036 nan 4.420 nan 0.000 0.221 21 P C 1.739 178.909 177.300 -0.216 0.000 1.150 21 P CA 0.796 63.710 63.100 -0.311 0.000 0.800 21 P CB -0.118 31.466 31.700 -0.194 0.000 0.787 22 M N -0.721 118.793 119.600 -0.143 0.000 2.200 22 M HA -0.075 4.405 4.480 0.001 0.000 0.265 22 M C 1.858 178.018 176.300 -0.234 0.000 1.066 22 M CA 1.750 56.981 55.300 -0.114 0.000 1.127 22 M CB -0.336 32.249 32.600 -0.025 0.000 1.379 22 M HN -0.106 nan 8.290 nan 0.000 0.420 23 A N 0.310 122.927 122.820 -0.338 0.000 1.873 23 A HA -0.226 4.095 4.320 0.001 0.000 0.215 23 A C 1.992 179.084 177.584 -0.819 0.000 1.186 23 A CA 1.942 53.593 52.037 -0.642 0.000 0.616 23 A CB -0.952 17.533 19.000 -0.859 0.000 0.823 23 A HN 0.701 nan 8.150 nan 0.000 0.442 24 E N 0.103 119.971 120.200 -0.554 0.000 2.085 24 E HA -0.173 4.177 4.350 0.001 0.000 0.194 24 E C 2.134 178.641 176.600 -0.155 0.000 0.994 24 E CA 1.231 57.484 56.400 -0.244 0.000 0.801 24 E CB -0.279 29.324 29.700 -0.162 0.000 0.743 24 E HN 0.500 nan 8.360 nan 0.000 0.453 25 A N 1.249 123.969 122.820 -0.167 0.000 1.877 25 A HA -0.153 4.168 4.320 0.001 0.000 0.216 25 A C 2.222 179.760 177.584 -0.077 0.000 1.186 25 A CA 1.476 53.459 52.037 -0.091 0.000 0.620 25 A CB -0.644 18.314 19.000 -0.070 0.000 0.822 25 A HN 0.347 nan 8.150 nan 0.000 0.443 26 I N -2.101 118.374 120.570 -0.158 0.000 2.252 26 I HA -0.208 3.962 4.170 0.001 0.000 0.245 26 I C 2.355 178.422 176.117 -0.084 0.000 1.102 26 I CA 1.414 62.607 61.300 -0.179 0.000 1.385 26 I CB -0.328 37.425 38.000 -0.412 0.000 1.064 26 I HN 0.409 nan 8.210 nan 0.000 0.414 27 F N 2.008 121.785 119.950 -0.288 0.000 2.102 27 F HA -0.202 4.326 4.527 0.001 0.000 0.298 27 F C 2.458 178.133 175.800 -0.208 0.000 1.105 27 F CA 1.701 59.552 58.000 -0.248 0.000 1.239 27 F CB -0.254 38.575 39.000 -0.286 0.000 0.991 27 F HN -0.170 nan 8.300 nan 0.000 0.474 28 K N -1.057 119.287 120.400 -0.094 0.000 2.063 28 K HA -0.296 4.024 4.320 0.001 0.000 0.208 28 K C 2.086 178.589 176.600 -0.162 0.000 1.048 28 K CA 1.909 58.100 56.287 -0.160 0.000 0.928 28 K CB -0.582 31.891 32.500 -0.045 0.000 0.713 28 K HN 0.396 nan 8.250 nan 0.000 0.442 29 H N 1.036 120.005 119.070 -0.170 0.000 2.353 29 H HA -0.075 4.481 4.556 0.001 0.000 0.300 29 H C 1.777 177.005 175.328 -0.167 0.000 1.090 29 H CA 1.614 57.584 56.048 -0.130 0.000 1.327 29 H CB 0.285 30.000 29.762 -0.078 0.000 1.383 29 H HN 0.137 nan 8.280 nan 0.000 0.508 30 E N -0.117 119.945 120.200 -0.231 0.000 2.107 30 E HA -0.080 4.270 4.350 0.001 0.000 0.191 30 E C 2.579 178.968 176.600 -0.352 0.000 0.982 30 E CA 0.794 57.022 56.400 -0.288 0.000 0.809 30 E CB -0.266 29.293 29.700 -0.235 0.000 0.756 30 E HN 0.358 nan 8.360 nan 0.000 0.459 31 V N 1.637 121.260 119.914 -0.485 0.000 2.287 31 V HA -0.274 3.847 4.120 0.001 0.000 0.248 31 V C 2.148 178.098 176.094 -0.240 0.000 1.053 31 V CA 2.052 64.091 62.300 -0.434 0.000 1.027 31 V CB -0.441 31.000 31.823 -0.636 0.000 0.646 31 V HN 0.235 nan 8.190 nan 0.000 0.447 32 E N -0.307 119.749 120.200 -0.240 0.000 2.077 32 E HA -0.249 4.102 4.350 0.001 0.000 0.193 32 E C 2.290 178.779 176.600 -0.185 0.000 0.989 32 E CA 1.332 57.626 56.400 -0.177 0.000 0.800 32 E CB -0.173 29.428 29.700 -0.166 0.000 0.746 32 E HN 0.492 nan 8.360 nan 0.000 0.452 33 K N 0.115 120.353 120.400 -0.270 0.000 2.097 33 K HA -0.079 4.241 4.320 0.001 0.000 0.206 33 K C 1.847 178.365 176.600 -0.137 0.000 1.049 33 K CA 1.200 57.351 56.287 -0.228 0.000 0.933 33 K CB -0.015 32.312 32.500 -0.288 0.000 0.717 33 K HN 0.070 nan 8.250 nan 0.000 0.442 34 A N 0.520 123.261 122.820 -0.131 0.000 2.238 34 A HA 0.011 4.332 4.320 0.001 0.000 0.208 34 A C -0.115 177.439 177.584 -0.051 0.000 1.177 34 A CA 0.447 52.437 52.037 -0.078 0.000 0.804 34 A CB -0.481 18.477 19.000 -0.071 0.000 0.823 34 A HN 0.569 nan 8.150 nan 0.000 0.482 35 N N -1.670 116.994 118.700 -0.060 0.000 2.758 35 N HA -0.145 4.596 4.740 0.001 0.000 0.248 35 N C -0.072 175.437 175.510 -0.002 0.000 1.076 35 N CA 0.587 53.618 53.050 -0.032 0.000 0.696 35 N CB -1.358 37.115 38.487 -0.023 0.000 0.979 35 N HN 0.492 nan 8.380 nan 0.000 0.550 36 L N -0.235 120.996 121.223 0.014 0.000 2.965 36 L HA 0.176 4.516 4.340 0.001 0.000 0.254 36 L C 1.291 178.268 176.870 0.179 0.000 1.220 36 L CA -0.200 54.695 54.840 0.091 0.000 1.023 36 L CB 0.259 42.405 42.059 0.145 0.000 1.355 36 L HN 0.142 nan 8.230 nan 0.000 0.545 37 E N 0.976 121.240 120.200 0.107 0.000 2.160 37 E HA -0.223 4.128 4.350 0.001 0.000 0.195 37 E C 1.841 178.536 176.600 0.158 0.000 0.991 37 E CA 1.459 57.942 56.400 0.138 0.000 0.810 37 E CB -0.157 29.577 29.700 0.057 0.000 0.742 37 E HN 0.563 nan 8.360 nan 0.000 0.466 38 N N 0.579 119.334 118.700 0.092 0.000 2.364 38 N HA -0.162 4.578 4.740 0.001 0.000 0.183 38 N C 1.138 176.659 175.510 0.018 0.000 1.022 38 N CA 0.716 53.796 53.050 0.051 0.000 0.883 38 N CB -0.037 38.464 38.487 0.023 0.000 0.965 38 N HN 0.073 nan 8.380 nan 0.000 0.438 39 R N -0.135 120.362 120.500 -0.005 0.000 2.299 39 R HA 0.200 4.541 4.340 0.001 0.000 0.197 39 R C -0.209 175.808 176.300 -0.472 0.000 0.971 39 R CA 0.099 56.049 56.100 -0.251 0.000 1.030 39 R CB -0.288 29.781 30.300 -0.385 0.000 0.932 39 R HN 0.234 nan 8.270 nan 0.000 0.477 40 F N -0.301 119.687 119.950 0.063 0.000 2.532 40 F HA 0.345 4.872 4.527 0.001 0.000 0.321 40 F C 1.355 177.195 175.800 0.067 0.000 1.089 40 F CA -0.971 57.081 58.000 0.087 0.000 0.926 40 F CB 1.234 40.297 39.000 0.104 0.000 1.168 40 F HN -0.266 nan 8.300 nan 0.000 0.459 41 N N 1.618 120.467 118.700 0.247 0.000 2.297 41 N HA 0.095 4.835 4.740 0.001 0.000 0.204 41 N C -0.425 175.188 175.510 0.171 0.000 1.036 41 N CA 0.727 53.867 53.050 0.150 0.000 0.991 41 N CB 0.299 38.842 38.487 0.093 0.000 1.198 41 N HN 0.584 nan 8.380 nan 0.000 0.515 42 K N 0.329 120.837 120.400 0.179 0.000 2.267 42 K HA 0.597 4.917 4.320 0.001 0.000 0.246 42 K C -0.828 175.921 176.600 0.248 0.000 0.954 42 K CA -0.514 55.885 56.287 0.186 0.000 0.824 42 K CB 2.428 35.020 32.500 0.152 0.000 1.167 42 K HN 0.152 nan 8.250 nan 0.000 0.431 43 I N 1.979 122.661 120.570 0.187 0.000 2.500 43 I HA 0.277 4.448 4.170 0.001 0.000 0.286 43 I C -1.205 174.970 176.117 0.096 0.000 1.063 43 I CA -0.570 60.810 61.300 0.133 0.000 1.062 43 I CB 1.793 39.866 38.000 0.122 0.000 1.223 43 I HN 0.615 nan 8.210 nan 0.000 0.435 44 D N 3.285 123.706 120.400 0.036 0.000 2.636 44 D HA 0.638 5.278 4.640 0.001 0.000 0.275 44 D C -0.953 175.241 176.300 -0.177 0.000 1.130 44 D CA -0.312 53.638 54.000 -0.082 0.000 1.031 44 D CB 2.394 43.141 40.800 -0.088 0.000 1.451 44 D HN 0.464 nan 8.370 nan 0.000 0.505 45 S N -0.573 114.904 115.700 -0.372 0.000 2.546 45 S HA 0.846 5.316 4.470 0.001 0.000 0.274 45 S C -1.392 172.948 174.600 -0.433 0.000 1.121 45 S CA -0.662 57.361 58.200 -0.294 0.000 0.887 45 S CB 1.419 64.406 63.200 -0.355 0.000 1.094 45 S HN 0.345 nan 8.310 nan 0.000 0.474 46 F N -0.334 119.546 119.950 -0.116 0.000 2.715 46 F HA 0.850 5.378 4.527 0.001 0.000 0.318 46 F C 0.588 176.362 175.800 -0.044 0.000 1.141 46 F CA -0.449 57.511 58.000 -0.065 0.000 0.950 46 F CB 1.843 40.745 39.000 -0.163 0.000 1.374 46 F HN 1.035 nan 8.300 nan 0.000 0.477 47 G N -0.837 108.083 108.800 0.201 0.000 2.533 47 G HA2 0.493 4.453 3.960 0.001 0.000 0.304 47 G HA3 0.493 4.453 3.960 0.001 0.000 0.304 47 G C 0.192 175.112 174.900 0.033 0.000 1.263 47 G CA -0.204 44.942 45.100 0.077 0.000 0.964 47 G HN 0.741 nan 8.290 nan 0.000 0.479 48 T N -1.806 112.734 114.554 -0.023 0.000 2.904 48 T HA 0.037 4.387 4.350 0.001 0.000 0.267 48 T C 1.737 176.378 174.700 -0.099 0.000 1.059 48 T CA 1.234 63.314 62.100 -0.033 0.000 1.137 48 T CB -0.308 68.543 68.868 -0.029 0.000 0.879 48 T HN 0.857 nan 8.240 nan 0.000 0.467 49 S N 2.832 118.393 115.700 -0.232 0.000 2.671 49 S HA 0.341 4.811 4.470 0.001 0.000 0.272 49 S C 0.566 175.014 174.600 -0.254 0.000 1.174 49 S CA -0.407 57.554 58.200 -0.399 0.000 1.004 49 S CB 0.581 63.134 63.200 -1.080 0.000 1.077 49 S HN 0.504 nan 8.310 nan 0.000 0.553 50 N N -0.845 117.716 118.700 -0.232 0.000 2.282 50 N HA 0.118 4.859 4.740 0.001 0.000 0.240 50 N C 0.273 175.765 175.510 -0.030 0.000 1.182 50 N CA -0.391 52.616 53.050 -0.071 0.000 0.874 50 N CB -0.687 37.789 38.487 -0.018 0.000 1.126 50 N HN 0.545 nan 8.380 nan 0.000 0.516 51 Y N 1.236 121.424 120.300 -0.187 0.000 2.181 51 Y HA -0.152 4.398 4.550 0.001 0.000 0.284 51 Y C 1.059 176.541 175.900 -0.697 0.000 1.179 51 Y CA 0.942 58.765 58.100 -0.461 0.000 1.179 51 Y CB -0.437 37.661 38.460 -0.602 0.000 0.973 51 Y HN 0.423 nan 8.280 nan 0.000 0.519 52 H N -1.911 117.146 119.070 -0.022 0.000 2.637 52 H HA 0.271 4.828 4.556 0.001 0.000 0.245 52 H C -0.224 175.113 175.328 0.015 0.000 1.190 52 H CA -0.431 55.563 56.048 -0.090 0.000 0.934 52 H CB 0.085 29.691 29.762 -0.260 0.000 1.950 52 H HN -0.131 nan 8.280 nan 0.000 0.614 53 V N 0.978 120.946 119.914 0.089 0.000 2.557 53 V HA 0.100 4.221 4.120 0.001 0.000 0.301 53 V C 1.516 177.646 176.094 0.060 0.000 1.026 53 V CA 1.759 64.102 62.300 0.071 0.000 1.137 53 V CB 0.728 32.581 31.823 0.049 0.000 0.917 53 V HN 0.922 nan 8.190 nan 0.000 0.484 54 G N 3.766 112.586 108.800 0.034 0.000 2.199 54 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 54 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 54 G C 0.049 174.977 174.900 0.046 0.000 0.982 54 G CA 0.265 45.377 45.100 0.020 0.000 0.632 54 G HN 0.690 nan 8.290 nan 0.000 0.529 55 E N 0.710 120.977 120.200 0.112 0.000 2.283 55 E HA 0.604 4.955 4.350 0.001 0.000 0.271 55 E C 0.066 176.776 176.600 0.184 0.000 1.031 55 E CA -0.351 56.161 56.400 0.187 0.000 0.868 55 E CB 1.258 31.151 29.700 0.322 0.000 1.094 55 E HN 0.115 nan 8.360 nan 0.000 0.401 56 S N 1.970 117.768 115.700 0.162 0.000 2.603 56 S HA 0.211 4.681 4.470 0.001 0.000 0.268 56 S C -2.120 172.503 174.600 0.038 0.000 1.317 56 S CA -1.207 57.043 58.200 0.084 0.000 1.012 56 S CB 0.382 63.611 63.200 0.048 0.000 0.926 56 S HN 0.323 nan 8.310 nan 0.000 0.539 57 P HA 0.026 nan 4.420 nan 0.000 0.271 57 P C -0.343 176.487 177.300 -0.784 0.000 1.244 57 P CA -0.460 62.388 63.100 -0.421 0.000 0.793 57 P CB 0.292 31.880 31.700 -0.186 0.000 0.984 58 D N 0.815 120.469 120.400 -1.242 0.000 2.493 58 D HA -0.105 4.535 4.640 0.001 0.000 0.240 58 D C 1.515 177.585 176.300 -0.383 0.000 1.142 58 D CA 0.237 53.741 54.000 -0.828 0.000 0.872 58 D CB 0.480 41.042 40.800 -0.395 0.000 1.173 58 D HN 0.543 nan 8.370 nan 0.000 0.467 59 H N 4.694 123.594 119.070 -0.284 0.000 2.457 59 H HA -0.135 4.422 4.556 0.001 0.000 0.297 59 H C 1.312 176.466 175.328 -0.289 0.000 1.092 59 H CA 1.062 56.977 56.048 -0.220 0.000 1.309 59 H CB -0.075 29.597 29.762 -0.150 0.000 1.382 59 H HN 0.439 nan 8.280 nan 0.000 0.535 60 R N 0.039 119.877 120.500 -1.103 0.000 2.115 60 R HA -0.021 4.319 4.340 0.001 0.000 0.226 60 R C 2.441 178.312 176.300 -0.715 0.000 1.100 60 R CA 1.469 56.884 56.100 -1.142 0.000 0.980 60 R CB -0.030 29.112 30.300 -1.931 0.000 0.875 60 R HN 0.284 nan 8.270 nan 0.000 0.445 61 T N 0.430 114.708 114.554 -0.459 0.000 2.812 61 T HA -0.058 4.292 4.350 0.001 0.000 0.264 61 T C 1.894 176.547 174.700 -0.078 0.000 1.042 61 T CA 1.000 63.076 62.100 -0.041 0.000 1.140 61 T CB 0.008 68.915 68.868 0.065 0.000 0.870 61 T HN -0.030 nan 8.240 nan 0.000 0.445 62 V N 1.614 121.446 119.914 -0.138 0.000 2.295 62 V HA -0.170 3.950 4.120 0.001 0.000 0.246 62 V C 2.747 178.787 176.094 -0.089 0.000 1.049 62 V CA 2.112 64.357 62.300 -0.091 0.000 1.024 62 V CB -0.815 30.959 31.823 -0.082 0.000 0.648 62 V HN 0.584 nan 8.190 nan 0.000 0.447 63 S N -0.082 115.541 115.700 -0.129 0.000 2.368 63 S HA -0.154 4.317 4.470 0.001 0.000 0.224 63 S C 2.026 176.550 174.600 -0.127 0.000 1.029 63 S CA 1.388 59.515 58.200 -0.122 0.000 0.988 63 S CB -0.304 62.813 63.200 -0.138 0.000 0.838 63 S HN 0.384 nan 8.310 nan 0.000 0.462 64 I N 1.768 122.265 120.570 -0.122 0.000 2.226 64 I HA -0.158 4.013 4.170 0.001 0.000 0.245 64 I C 2.723 178.772 176.117 -0.113 0.000 1.100 64 I CA 0.817 62.053 61.300 -0.106 0.000 1.374 64 I CB -1.950 36.040 38.000 -0.016 0.000 1.057 64 I HN 0.446 nan 8.210 nan 0.000 0.413 65 C N 0.735 120.013 119.300 -0.036 0.000 2.432 65 C HA -0.177 4.283 4.460 0.001 0.000 0.277 65 C C 2.911 177.871 174.990 -0.050 0.000 1.249 65 C CA 0.987 60.014 59.018 0.015 0.000 1.725 65 C CB -0.813 26.956 27.740 0.048 0.000 2.028 65 C HN 0.433 nan 8.230 nan 0.000 0.477 66 K N 1.090 121.447 120.400 -0.071 0.000 2.063 66 K HA -0.175 4.146 4.320 0.001 0.000 0.208 66 K C 1.956 178.480 176.600 -0.127 0.000 1.048 66 K CA 1.615 57.854 56.287 -0.081 0.000 0.928 66 K CB -0.449 32.007 32.500 -0.074 0.000 0.713 66 K HN 0.561 nan 8.250 nan 0.000 0.442 67 Q N -1.191 118.494 119.800 -0.192 0.000 2.439 67 Q HA -0.131 4.210 4.340 0.001 0.000 0.211 67 Q C 0.743 176.470 176.000 -0.455 0.000 0.978 67 Q CA 1.260 56.878 55.803 -0.309 0.000 0.897 67 Q CB -0.041 28.470 28.738 -0.378 0.000 0.956 67 Q HN 0.560 nan 8.270 nan 0.000 0.483 68 H N -2.072 116.836 119.070 -0.271 0.000 2.672 68 H HA 0.230 4.787 4.556 0.001 0.000 0.277 68 H C 0.826 176.060 175.328 -0.157 0.000 1.074 68 H CA 0.299 56.191 56.048 -0.259 0.000 1.173 68 H CB 1.238 30.698 29.762 -0.503 0.000 1.558 68 H HN 0.304 nan 8.280 nan 0.000 0.539 69 G N 0.950 109.716 108.800 -0.055 0.000 2.160 69 G HA2 -0.281 3.680 3.960 0.001 0.000 0.251 69 G HA3 -0.281 3.680 3.960 0.001 0.000 0.251 69 G C -0.126 174.717 174.900 -0.094 0.000 1.008 69 G CA 0.437 45.514 45.100 -0.037 0.000 0.724 69 G HN 0.229 nan 8.290 nan 0.000 0.514 70 V N 0.859 120.686 119.914 -0.146 0.000 2.364 70 V HA 0.358 4.478 4.120 0.001 0.000 0.272 70 V C 0.770 176.830 176.094 -0.057 0.000 1.036 70 V CA -0.559 61.611 62.300 -0.218 0.000 0.880 70 V CB 1.331 33.061 31.823 -0.156 0.000 0.991 70 V HN 0.377 nan 8.190 nan 0.000 0.460 71 K N 5.136 125.531 120.400 -0.008 0.000 2.270 71 K HA 0.633 4.954 4.320 0.001 0.000 0.276 71 K C -0.485 176.117 176.600 0.004 0.000 1.023 71 K CA -0.111 56.181 56.287 0.008 0.000 0.955 71 K CB 1.391 33.908 32.500 0.029 0.000 0.975 71 K HN 0.639 nan 8.250 nan 0.000 0.471 72 I N 1.607 122.178 120.570 0.002 0.000 2.644 72 I HA 0.246 4.416 4.170 0.001 0.000 0.291 72 I C -1.831 174.295 176.117 0.016 0.000 1.180 72 I CA -0.426 60.875 61.300 0.002 0.000 1.040 72 I CB 1.517 39.511 38.000 -0.009 0.000 1.255 72 I HN 0.739 nan 8.210 nan 0.000 0.422 73 N N 5.837 124.559 118.700 0.037 0.000 2.519 73 N HA 0.388 5.128 4.740 0.001 0.000 0.291 73 N C -1.963 173.613 175.510 0.111 0.000 1.107 73 N CA -0.371 52.708 53.050 0.049 0.000 0.904 73 N CB 1.303 39.808 38.487 0.030 0.000 1.500 73 N HN 0.821 nan 8.380 nan 0.000 0.510 74 H N 1.631 120.682 119.070 -0.032 0.000 3.068 74 H HA 0.429 4.986 4.556 0.001 0.000 0.342 74 H C -1.818 173.499 175.328 -0.018 0.000 1.284 74 H CA -0.385 55.638 56.048 -0.041 0.000 1.181 74 H CB 1.403 31.131 29.762 -0.057 0.000 1.898 74 H HN 0.354 nan 8.280 nan 0.000 0.540 75 K N 1.779 121.741 120.400 -0.731 0.000 2.426 75 K HA 0.527 4.848 4.320 0.001 0.000 0.254 75 K C -0.201 176.034 176.600 -0.608 0.000 0.936 75 K CA -0.155 55.874 56.287 -0.429 0.000 0.801 75 K CB 1.854 34.211 32.500 -0.239 0.000 1.139 75 K HN 0.788 nan 8.250 nan 0.000 0.424 76 G N 3.124 111.823 108.800 -0.169 0.000 2.391 76 G HA2 0.156 4.117 3.960 0.001 0.000 0.234 76 G HA3 0.156 4.117 3.960 0.001 0.000 0.234 76 G C -0.744 174.144 174.900 -0.019 0.000 1.284 76 G CA 0.116 45.227 45.100 0.019 0.000 0.873 76 G HN 0.655 nan 8.290 nan 0.000 0.549 77 K N 0.745 121.173 120.400 0.048 0.000 2.551 77 K HA 0.502 4.822 4.320 0.001 0.000 0.269 77 K C -1.005 175.728 176.600 0.221 0.000 0.949 77 K CA -1.010 55.329 56.287 0.086 0.000 0.849 77 K CB 1.670 34.177 32.500 0.011 0.000 1.411 77 K HN 0.448 nan 8.250 nan 0.000 0.432 78 Q N 2.159 122.105 119.800 0.245 0.000 2.257 78 Q HA 0.302 4.643 4.340 0.001 0.000 0.255 78 Q C -0.792 175.371 176.000 0.272 0.000 0.920 78 Q CA -1.000 54.936 55.803 0.222 0.000 0.927 78 Q CB 1.122 29.932 28.738 0.120 0.000 1.229 78 Q HN 0.651 nan 8.270 nan 0.000 0.433 79 I N 3.961 124.606 120.570 0.126 0.000 2.634 79 I HA 0.098 4.269 4.170 0.001 0.000 0.284 79 I C -0.853 175.330 176.117 0.109 0.000 1.124 79 I CA 0.544 61.768 61.300 -0.127 0.000 1.417 79 I CB 0.318 38.146 38.000 -0.286 0.000 1.396 79 I HN 0.512 nan 8.210 nan 0.000 0.571 80 K N 4.071 124.615 120.400 0.240 0.000 2.395 80 K HA 0.299 4.620 4.320 0.001 0.000 0.247 80 K C 0.868 177.541 176.600 0.121 0.000 0.973 80 K CA -0.090 56.238 56.287 0.068 0.000 0.828 80 K CB 1.430 33.855 32.500 -0.125 0.000 1.272 80 K HN 0.695 nan 8.250 nan 0.000 0.439 81 T N -1.177 113.455 114.554 0.130 0.000 2.803 81 T HA -0.200 4.151 4.350 0.001 0.000 0.269 81 T C 1.340 176.147 174.700 0.178 0.000 1.052 81 T CA 1.775 63.997 62.100 0.204 0.000 1.136 81 T CB -0.125 68.736 68.868 -0.011 0.000 0.864 81 T HN 0.701 nan 8.240 nan 0.000 0.467 82 K N -0.035 120.332 120.400 -0.056 0.000 2.360 82 K HA -0.117 4.203 4.320 0.001 0.000 0.201 82 K C 1.832 178.385 176.600 -0.078 0.000 1.046 82 K CA 1.678 57.905 56.287 -0.101 0.000 0.945 82 K CB -0.636 31.749 32.500 -0.192 0.000 0.750 82 K HN 0.571 nan 8.250 nan 0.000 0.464 83 H N -0.776 118.318 119.070 0.040 0.000 2.529 83 H HA 0.073 4.629 4.556 0.001 0.000 0.277 83 H C 0.939 176.230 175.328 -0.061 0.000 0.999 83 H CA 0.728 56.739 56.048 -0.062 0.000 1.256 83 H CB -0.013 29.550 29.762 -0.332 0.000 1.402 83 H HN 0.128 nan 8.280 nan 0.000 0.566 84 F N 0.406 120.404 119.950 0.080 0.000 2.451 84 F HA -0.122 4.405 4.527 0.001 0.000 0.299 84 F C 1.510 177.338 175.800 0.047 0.000 1.101 84 F CA 0.918 58.951 58.000 0.056 0.000 1.436 84 F CB 0.254 39.254 39.000 0.000 0.000 1.074 84 F HN 0.147 nan 8.300 nan 0.000 0.553 85 D N -0.329 120.170 120.400 0.166 0.000 2.427 85 D HA 0.059 4.699 4.640 0.001 0.000 0.224 85 D C 1.072 177.383 176.300 0.018 0.000 1.157 85 D CA 0.329 54.377 54.000 0.080 0.000 0.828 85 D CB 0.043 40.875 40.800 0.054 0.000 0.974 85 D HN 0.406 nan 8.370 nan 0.000 0.498 86 E N -1.164 119.034 120.200 -0.003 0.000 2.485 86 E HA 0.063 4.413 4.350 0.001 0.000 0.213 86 E C -0.302 176.049 176.600 -0.416 0.000 0.923 86 E CA -0.005 56.284 56.400 -0.185 0.000 1.054 86 E CB 1.159 30.741 29.700 -0.197 0.000 1.077 86 E HN 0.152 nan 8.360 nan 0.000 0.509 87 Y N 0.366 120.654 120.300 -0.021 0.000 2.524 87 Y HA 0.220 4.771 4.550 0.001 0.000 0.344 87 Y C 0.917 176.807 175.900 -0.016 0.000 1.012 87 Y CA -0.902 57.186 58.100 -0.019 0.000 1.068 87 Y CB 1.408 39.818 38.460 -0.084 0.000 1.249 87 Y HN -0.180 nan 8.280 nan 0.000 0.468 88 D N 0.557 121.057 120.400 0.167 0.000 2.240 88 D HA -0.037 4.604 4.640 0.001 0.000 0.206 88 D C -0.681 175.536 176.300 -0.138 0.000 0.963 88 D CA 1.382 55.395 54.000 0.020 0.000 0.863 88 D CB 0.385 41.235 40.800 0.083 0.000 0.973 88 D HN 0.362 nan 8.370 nan 0.000 0.501 89 Y N -0.113 120.248 120.300 0.101 0.000 2.406 89 Y HA 0.466 5.016 4.550 0.001 0.000 0.340 89 Y C -0.154 175.668 175.900 -0.130 0.000 0.975 89 Y CA -0.668 57.457 58.100 0.042 0.000 1.056 89 Y CB 2.157 40.656 38.460 0.065 0.000 1.210 89 Y HN -0.299 nan 8.280 nan 0.000 0.448 90 I N 5.381 125.956 120.570 0.007 0.000 2.420 90 I HA 0.383 4.553 4.170 0.001 0.000 0.282 90 I C -0.979 175.080 176.117 -0.096 0.000 1.019 90 I CA -0.375 60.819 61.300 -0.176 0.000 1.130 90 I CB 0.876 38.750 38.000 -0.210 0.000 1.262 90 I HN 0.482 nan 8.210 nan 0.000 0.454 91 I N 5.739 126.162 120.570 -0.245 0.000 2.312 91 I HA 0.406 4.576 4.170 0.001 0.000 0.290 91 I C 0.883 176.970 176.117 -0.049 0.000 1.008 91 I CA -0.362 60.855 61.300 -0.139 0.000 1.226 91 I CB 1.378 39.127 38.000 -0.419 0.000 1.371 91 I HN 0.508 nan 8.210 nan 0.000 0.468 92 G N 5.367 114.203 108.800 0.060 0.000 2.477 92 G HA2 0.388 4.348 3.960 0.001 0.000 0.304 92 G HA3 0.388 4.348 3.960 0.001 0.000 0.304 92 G C 0.638 175.630 174.900 0.154 0.000 1.175 92 G CA -0.568 44.584 45.100 0.086 0.000 0.907 92 G HN 0.465 nan 8.290 nan 0.000 0.509 93 M N 0.026 119.711 119.600 0.141 0.000 2.429 93 M HA 0.170 4.650 4.480 0.001 0.000 0.265 93 M C 0.452 176.851 176.300 0.166 0.000 1.120 93 M CA 0.845 56.254 55.300 0.182 0.000 1.173 93 M CB -0.825 31.854 32.600 0.133 0.000 1.343 93 M HN 0.726 nan 8.290 nan 0.000 0.464 94 D N -1.196 119.278 120.400 0.123 0.000 2.533 94 D HA 0.218 4.858 4.640 0.001 0.000 0.247 94 D C 0.530 176.883 176.300 0.087 0.000 1.056 94 D CA -0.515 53.550 54.000 0.108 0.000 1.054 94 D CB 0.872 41.733 40.800 0.102 0.000 1.400 94 D HN -0.141 nan 8.370 nan 0.000 0.533 95 E N -0.074 120.171 120.200 0.075 0.000 2.153 95 E HA -0.190 4.160 4.350 0.001 0.000 0.194 95 E C 1.830 178.463 176.600 0.054 0.000 0.988 95 E CA 1.631 58.066 56.400 0.059 0.000 0.811 95 E CB -0.289 29.440 29.700 0.050 0.000 0.746 95 E HN 0.595 nan 8.360 nan 0.000 0.466 96 S N 1.079 116.814 115.700 0.058 0.000 2.399 96 S HA -0.170 4.300 4.470 0.001 0.000 0.231 96 S C 1.628 176.258 174.600 0.049 0.000 1.022 96 S CA 1.378 59.609 58.200 0.052 0.000 0.983 96 S CB -0.458 62.778 63.200 0.060 0.000 0.803 96 S HN 0.276 nan 8.310 nan 0.000 0.480 97 N N 1.326 120.060 118.700 0.057 0.000 2.106 97 N HA 0.006 4.747 4.740 0.001 0.000 0.188 97 N C 1.621 177.165 175.510 0.057 0.000 1.029 97 N CA 1.456 54.539 53.050 0.055 0.000 0.848 97 N CB -0.255 38.269 38.487 0.063 0.000 1.007 97 N HN 0.284 nan 8.380 nan 0.000 0.423 98 I N 1.762 122.368 120.570 0.059 0.000 2.179 98 I HA -0.272 3.899 4.170 0.001 0.000 0.242 98 I C 2.230 178.373 176.117 0.044 0.000 1.088 98 I CA 1.188 62.522 61.300 0.057 0.000 1.357 98 I CB -1.606 36.425 38.000 0.052 0.000 1.051 98 I HN 0.342 nan 8.210 nan 0.000 0.409 99 N N 1.356 120.077 118.700 0.034 0.000 2.061 99 N HA -0.246 4.494 4.740 0.001 0.000 0.193 99 N C 1.549 177.069 175.510 0.016 0.000 1.030 99 N CA 1.638 54.700 53.050 0.021 0.000 0.856 99 N CB -0.061 38.438 38.487 0.021 0.000 1.023 99 N HN 0.350 nan 8.380 nan 0.000 0.424 100 N N 0.938 119.654 118.700 0.025 0.000 2.188 100 N HA -0.063 4.678 4.740 0.001 0.000 0.184 100 N C 1.986 177.513 175.510 0.029 0.000 1.018 100 N CA 0.547 53.609 53.050 0.021 0.000 0.858 100 N CB -0.338 38.164 38.487 0.026 0.000 0.989 100 N HN 0.336 nan 8.380 nan 0.000 0.426 101 L N 1.168 122.432 121.223 0.068 0.000 2.027 101 L HA -0.107 4.233 4.340 0.001 0.000 0.206 101 L C 2.147 179.031 176.870 0.024 0.000 1.074 101 L CA 1.152 56.076 54.840 0.141 0.000 0.745 101 L CB -0.242 41.931 42.059 0.189 0.000 0.898 101 L HN 0.093 nan 8.230 nan 0.000 0.433 102 K N -0.001 120.402 120.400 0.005 0.000 2.211 102 K HA -0.169 4.151 4.320 0.001 0.000 0.203 102 K C 2.078 178.616 176.600 -0.103 0.000 1.050 102 K CA 1.077 57.336 56.287 -0.047 0.000 0.945 102 K CB -0.009 32.480 32.500 -0.017 0.000 0.732 102 K HN 0.240 nan 8.250 nan 0.000 0.451 103 K N 0.627 120.976 120.400 -0.085 0.000 2.167 103 K HA 0.032 4.352 4.320 0.001 0.000 0.203 103 K C 1.934 178.440 176.600 -0.156 0.000 1.052 103 K CA 0.753 56.983 56.287 -0.095 0.000 0.956 103 K CB 0.130 32.597 32.500 -0.055 0.000 0.735 103 K HN 0.077 nan 8.250 nan 0.000 0.451 104 I N 0.801 121.247 120.570 -0.207 0.000 2.406 104 I HA -0.156 4.014 4.170 0.001 0.000 0.249 104 I C 1.197 176.945 176.117 -0.614 0.000 1.122 104 I CA 0.260 61.374 61.300 -0.310 0.000 1.431 104 I CB -0.134 37.739 38.000 -0.213 0.000 1.087 104 I HN 0.189 nan 8.210 nan 0.000 0.424 105 Q N 3.880 123.173 119.800 -0.845 0.000 2.264 105 Q HA 0.023 4.363 4.340 0.001 0.000 0.296 105 Q C -2.184 173.550 176.000 -0.442 0.000 1.103 105 Q CA -1.261 53.984 55.803 -0.930 0.000 0.967 105 Q CB 0.370 28.787 28.738 -0.535 0.000 1.090 105 Q HN 0.082 nan 8.270 nan 0.000 0.379 106 P HA -0.027 nan 4.420 nan 0.000 0.268 106 P C -1.115 176.115 177.300 -0.118 0.000 1.205 106 P CA -0.104 62.891 63.100 -0.175 0.000 0.771 106 P CB 0.607 32.239 31.700 -0.113 0.000 0.858 107 E N 2.025 122.171 120.200 -0.090 0.000 2.606 107 E HA 0.231 4.581 4.350 0.001 0.000 0.248 107 E C 1.275 177.848 176.600 -0.044 0.000 1.005 107 E CA 1.493 57.856 56.400 -0.063 0.000 0.946 107 E CB -0.888 28.781 29.700 -0.052 0.000 0.928 107 E HN 0.725 nan 8.360 nan 0.000 0.494 108 G N 3.134 111.912 108.800 -0.035 0.000 2.157 108 G HA2 -0.320 3.641 3.960 0.001 0.000 0.248 108 G HA3 -0.320 3.641 3.960 0.001 0.000 0.248 108 G C 0.257 175.150 174.900 -0.011 0.000 0.979 108 G CA 0.304 45.391 45.100 -0.022 0.000 0.650 108 G HN 0.907 nan 8.290 nan 0.000 0.529 109 S N -0.340 115.357 115.700 -0.006 0.000 2.593 109 S HA 0.486 4.956 4.470 0.001 0.000 0.269 109 S C 1.496 176.120 174.600 0.040 0.000 1.334 109 S CA 0.665 58.882 58.200 0.028 0.000 1.015 109 S CB 1.925 65.163 63.200 0.063 0.000 0.912 109 S HN 0.686 nan 8.310 nan 0.000 0.541 110 K N 2.265 122.693 120.400 0.046 0.000 1.977 110 K HA -0.113 4.207 4.320 0.001 0.000 0.218 110 K C 0.986 177.602 176.600 0.027 0.000 1.051 110 K CA 1.311 57.614 56.287 0.026 0.000 0.953 110 K CB -1.162 31.352 32.500 0.022 0.000 0.727 110 K HN 0.944 nan 8.250 nan 0.000 0.445 111 A N 1.592 124.457 122.820 0.074 0.000 2.624 111 A HA -0.131 4.190 4.320 0.001 0.000 0.231 111 A C -0.195 177.412 177.584 0.038 0.000 1.034 111 A CA 0.694 52.772 52.037 0.068 0.000 0.754 111 A CB -0.140 18.946 19.000 0.142 0.000 0.953 111 A HN 0.514 nan 8.150 nan 0.000 0.509 112 K N 2.865 123.243 120.400 -0.036 0.000 2.316 112 K HA 0.490 4.811 4.320 0.001 0.000 0.267 112 K C -1.175 175.462 176.600 0.063 0.000 1.025 112 K CA -0.518 55.750 56.287 -0.031 0.000 0.896 112 K CB 0.918 33.322 32.500 -0.160 0.000 1.124 112 K HN 0.402 nan 8.250 nan 0.000 0.451 113 V N 5.624 125.591 119.914 0.088 0.000 2.432 113 V HA 0.258 4.378 4.120 0.001 0.000 0.271 113 V C -0.062 176.092 176.094 0.100 0.000 1.046 113 V CA -0.435 61.932 62.300 0.111 0.000 0.945 113 V CB -0.036 31.864 31.823 0.129 0.000 0.992 113 V HN 1.021 nan 8.190 nan 0.000 0.471 114 C N 4.326 123.708 119.300 0.136 0.000 3.288 114 C HA 0.725 5.185 4.460 0.001 0.000 0.318 114 C C -0.684 174.404 174.990 0.164 0.000 1.356 114 C CA -1.280 57.811 59.018 0.121 0.000 1.359 114 C CB 0.998 28.803 27.740 0.108 0.000 1.688 114 C HN 0.637 nan 8.230 nan 0.000 0.467 115 L N 1.803 123.097 121.223 0.117 0.000 2.380 115 L HA 0.321 4.661 4.340 0.001 0.000 0.273 115 L C 0.863 177.922 176.870 0.314 0.000 1.138 115 L CA -0.602 54.333 54.840 0.159 0.000 0.832 115 L CB 0.152 42.252 42.059 0.069 0.000 1.124 115 L HN 0.835 nan 8.230 nan 0.000 0.454 116 F N 2.765 122.834 119.950 0.198 0.000 2.161 116 F HA -0.164 4.363 4.527 0.001 0.000 0.300 116 F C 1.838 177.588 175.800 -0.082 0.000 1.089 116 F CA 0.865 59.040 58.000 0.292 0.000 1.282 116 F CB 0.241 39.437 39.000 0.327 0.000 1.010 116 F HN 0.772 nan 8.300 nan 0.000 0.485 117 G N -0.615 108.043 108.800 -0.236 0.000 2.625 117 G HA2 -0.241 3.720 3.960 0.001 0.000 0.214 117 G HA3 -0.241 3.720 3.960 0.001 0.000 0.214 117 G C 0.941 175.561 174.900 -0.467 0.000 1.132 117 G CA 0.648 45.237 45.100 -0.851 0.000 0.782 117 G HN 0.271 nan 8.290 nan 0.000 0.538 118 D N -0.394 119.862 120.400 -0.240 0.000 2.309 118 D HA -0.047 4.594 4.640 0.001 0.000 0.212 118 D C 1.384 177.428 176.300 -0.426 0.000 0.968 118 D CA 0.415 54.210 54.000 -0.342 0.000 0.882 118 D CB -0.029 40.472 40.800 -0.497 0.000 0.918 118 D HN 0.530 nan 8.370 nan 0.000 0.503 119 W N 1.068 122.249 121.300 -0.198 0.000 3.316 119 W HA 0.152 4.812 4.660 0.001 0.000 0.327 119 W C 0.840 177.298 176.519 -0.101 0.000 1.232 119 W CA -0.767 56.518 57.345 -0.101 0.000 1.805 119 W CB -0.426 29.045 29.460 0.020 0.000 1.090 119 W HN -0.129 nan 8.180 nan 0.000 0.654 120 N N 0.733 119.394 118.700 -0.066 0.000 2.415 120 N HA -0.054 4.687 4.740 0.001 0.000 0.248 120 N C 1.290 176.933 175.510 0.222 0.000 1.271 120 N CA 1.040 54.217 53.050 0.211 0.000 0.913 120 N CB 1.190 39.747 38.487 0.116 0.000 1.129 120 N HN -0.074 nan 8.380 nan 0.000 0.444 121 T N -1.581 113.184 114.554 0.352 0.000 3.044 121 T HA 0.111 4.461 4.350 0.001 0.000 0.250 121 T C 0.202 174.999 174.700 0.162 0.000 1.081 121 T CA -0.145 62.094 62.100 0.232 0.000 1.040 121 T CB -0.217 68.826 68.868 0.291 0.000 0.962 121 T HN 0.640 nan 8.240 nan 0.000 0.506 122 N N 2.457 121.256 118.700 0.164 0.000 2.714 122 N HA -0.141 4.599 4.740 0.001 0.000 0.250 122 N C -0.145 175.415 175.510 0.083 0.000 1.117 122 N CA 1.281 54.392 53.050 0.102 0.000 0.719 122 N CB -1.363 37.164 38.487 0.068 0.000 1.081 122 N HN 0.829 nan 8.380 nan 0.000 0.557 123 D N -0.780 119.678 120.400 0.096 0.000 2.328 123 D HA 0.235 4.875 4.640 0.001 0.000 0.221 123 D C 1.377 177.699 176.300 0.038 0.000 1.072 123 D CA 0.746 54.788 54.000 0.070 0.000 0.850 123 D CB -0.288 40.567 40.800 0.092 0.000 0.922 123 D HN 0.452 nan 8.370 nan 0.000 0.516 124 G N -0.292 108.525 108.800 0.028 0.000 2.157 124 G HA2 -0.339 3.622 3.960 0.001 0.000 0.248 124 G HA3 -0.339 3.622 3.960 0.001 0.000 0.248 124 G C 1.064 175.946 174.900 -0.031 0.000 0.979 124 G CA 0.599 45.705 45.100 0.009 0.000 0.650 124 G HN 0.368 nan 8.290 nan 0.000 0.529 125 T N -0.661 113.829 114.554 -0.107 0.000 2.732 125 T HA 0.296 4.646 4.350 0.001 0.000 0.261 125 T C 1.292 175.864 174.700 -0.214 0.000 1.040 125 T CA 1.932 63.897 62.100 -0.226 0.000 1.145 125 T CB -0.076 68.484 68.868 -0.514 0.000 0.866 125 T HN 1.493 nan 8.240 nan 0.000 0.427 126 V N -1.128 118.643 119.914 -0.239 0.000 3.078 126 V HA 0.611 4.731 4.120 0.001 0.000 0.311 126 V C -1.078 175.072 176.094 0.094 0.000 1.138 126 V CA -1.452 60.787 62.300 -0.102 0.000 1.007 126 V CB 2.073 33.657 31.823 -0.399 0.000 1.045 126 V HN -0.088 nan 8.190 nan 0.000 0.432 127 Q N 0.868 120.802 119.800 0.223 0.000 2.373 127 Q HA 0.342 4.682 4.340 0.001 0.000 0.255 127 Q C 1.132 177.318 176.000 0.310 0.000 0.980 127 Q CA 0.377 56.324 55.803 0.240 0.000 0.882 127 Q CB 1.600 30.505 28.738 0.278 0.000 1.249 127 Q HN 0.975 nan 8.270 nan 0.000 0.438 128 T N 1.067 115.772 114.554 0.252 0.000 2.821 128 T HA 0.023 4.373 4.350 0.001 0.000 0.267 128 T C 0.990 175.832 174.700 0.236 0.000 1.046 128 T CA 0.614 62.851 62.100 0.228 0.000 1.139 128 T CB 0.179 69.097 68.868 0.084 0.000 0.871 128 T HN 0.342 nan 8.240 nan 0.000 0.454 129 I N 1.936 122.627 120.570 0.202 0.000 2.428 129 I HA 0.269 4.440 4.170 0.001 0.000 0.289 129 I C 0.072 176.320 176.117 0.218 0.000 1.019 129 I CA -0.496 60.916 61.300 0.187 0.000 1.351 129 I CB 0.932 39.014 38.000 0.137 0.000 1.412 129 I HN 0.140 nan 8.210 nan 0.000 0.513 130 I N 6.186 126.884 120.570 0.213 0.000 2.276 130 I HA 0.146 4.317 4.170 0.001 0.000 0.290 130 I C 0.574 176.767 176.117 0.127 0.000 1.109 130 I CA -0.386 61.016 61.300 0.171 0.000 1.229 130 I CB 0.122 38.236 38.000 0.190 0.000 1.452 130 I HN 0.497 nan 8.210 nan 0.000 0.497 131 E N 4.097 124.372 120.200 0.125 0.000 2.384 131 E HA -0.005 4.345 4.350 0.001 0.000 0.266 131 E C -0.303 176.334 176.600 0.062 0.000 1.012 131 E CA -0.404 56.058 56.400 0.104 0.000 0.901 131 E CB 0.832 30.600 29.700 0.113 0.000 0.967 131 E HN 0.348 nan 8.360 nan 0.000 0.435 132 D N 3.998 124.444 120.400 0.077 0.000 2.412 132 D HA -0.026 4.615 4.640 0.001 0.000 0.257 132 D C -1.395 174.927 176.300 0.037 0.000 1.217 132 D CA -1.580 52.458 54.000 0.063 0.000 0.897 132 D CB 0.818 41.697 40.800 0.131 0.000 1.132 132 D HN 0.203 nan 8.370 nan 0.000 0.493 133 P HA -0.017 nan 4.420 nan 0.000 0.245 133 P C 1.698 178.988 177.300 -0.017 0.000 1.206 133 P CA -0.113 62.837 63.100 -0.250 0.000 0.781 133 P CB -0.030 31.078 31.700 -0.987 0.000 0.994 134 W N 1.368 122.592 121.300 -0.127 0.000 2.290 134 W HA -0.266 4.394 4.660 0.001 0.000 0.323 134 W C 0.758 177.206 176.519 -0.119 0.000 1.260 134 W CA 1.367 58.661 57.345 -0.086 0.000 1.266 134 W CB -0.860 28.459 29.460 -0.235 0.000 1.149 134 W HN -0.034 nan 8.180 nan 0.000 0.482 135 Y N 0.140 120.517 120.300 0.128 0.000 2.490 135 Y HA 0.178 4.729 4.550 0.001 0.000 0.281 135 Y C 1.708 177.613 175.900 0.009 0.000 1.174 135 Y CA 0.220 58.307 58.100 -0.022 0.000 1.295 135 Y CB -0.373 38.130 38.460 0.072 0.000 1.062 135 Y HN -0.135 nan 8.280 nan 0.000 0.522 136 G N -0.229 108.664 108.800 0.154 0.000 2.849 136 G HA2 0.347 4.307 3.960 0.001 0.000 0.174 136 G HA3 0.347 4.307 3.960 0.001 0.000 0.174 136 G C -0.945 174.041 174.900 0.143 0.000 1.370 136 G CA -0.176 45.005 45.100 0.135 0.000 1.040 136 G HN 0.186 nan 8.290 nan 0.000 0.582 137 D N -2.462 118.037 120.400 0.166 0.000 2.714 137 D HA 0.284 4.924 4.640 0.001 0.000 0.278 137 D C 1.147 177.603 176.300 0.260 0.000 1.102 137 D CA -0.891 53.207 54.000 0.163 0.000 1.108 137 D CB 0.705 41.553 40.800 0.081 0.000 1.444 137 D HN 0.213 nan 8.370 nan 0.000 0.568 138 I N 0.081 120.726 120.570 0.126 0.000 2.236 138 I HA -0.298 3.873 4.170 0.001 0.000 0.249 138 I C 2.044 178.277 176.117 0.194 0.000 1.102 138 I CA 1.895 63.253 61.300 0.096 0.000 1.365 138 I CB -0.439 37.535 38.000 -0.043 0.000 1.051 138 I HN 0.379 nan 8.210 nan 0.000 0.420 139 Q N -0.343 119.542 119.800 0.142 0.000 2.226 139 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 139 Q C 1.600 177.705 176.000 0.175 0.000 0.975 139 Q CA 1.542 57.422 55.803 0.129 0.000 0.866 139 Q CB -0.234 28.550 28.738 0.076 0.000 0.915 139 Q HN 0.610 nan 8.270 nan 0.000 0.440 140 D N -0.183 120.331 120.400 0.190 0.000 2.194 140 D HA -0.082 4.558 4.640 0.001 0.000 0.204 140 D C 1.527 177.900 176.300 0.121 0.000 0.964 140 D CA 0.819 54.904 54.000 0.143 0.000 0.846 140 D CB -0.089 40.751 40.800 0.068 0.000 0.962 140 D HN 0.182 nan 8.370 nan 0.000 0.490 141 F N 1.290 121.289 119.950 0.082 0.000 2.146 141 F HA -0.091 4.436 4.527 0.001 0.000 0.298 141 F C 2.492 178.349 175.800 0.094 0.000 1.096 141 F CA 0.787 58.826 58.000 0.066 0.000 1.275 141 F CB -0.173 38.832 39.000 0.009 0.000 1.008 141 F HN -0.144 nan 8.300 nan 0.000 0.480 142 E N -0.324 120.045 120.200 0.283 0.000 2.051 142 E HA -0.281 4.069 4.350 0.001 0.000 0.192 142 E C 2.080 178.809 176.600 0.216 0.000 0.991 142 E CA 1.474 58.002 56.400 0.213 0.000 0.799 142 E CB -0.728 29.069 29.700 0.163 0.000 0.748 142 E HN 0.457 nan 8.360 nan 0.000 0.449 143 Y N 0.904 121.254 120.300 0.083 0.000 2.293 143 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 143 Y C 1.732 177.638 175.900 0.009 0.000 1.137 143 Y CA 1.686 59.806 58.100 0.034 0.000 1.202 143 Y CB -0.286 38.182 38.460 0.013 0.000 0.990 143 Y HN 0.105 nan 8.280 nan 0.000 0.537 144 N N -0.233 118.461 118.700 -0.010 0.000 2.120 144 N HA -0.221 4.520 4.740 0.001 0.000 0.188 144 N C 1.784 177.202 175.510 -0.152 0.000 1.024 144 N CA 1.507 54.493 53.050 -0.107 0.000 0.852 144 N CB -0.983 37.473 38.487 -0.051 0.000 1.003 144 N HN 0.443 nan 8.380 nan 0.000 0.424 145 F N 2.099 121.945 119.950 -0.174 0.000 2.095 145 F HA -0.175 4.352 4.527 0.001 0.000 0.298 145 F C 2.353 177.967 175.800 -0.309 0.000 1.104 145 F CA 1.529 59.393 58.000 -0.226 0.000 1.232 145 F CB -0.069 38.795 39.000 -0.226 0.000 0.987 145 F HN -0.047 nan 8.300 nan 0.000 0.475 146 K N 0.020 120.348 120.400 -0.119 0.000 2.032 146 K HA -0.247 4.074 4.320 0.001 0.000 0.209 146 K C 2.071 178.383 176.600 -0.480 0.000 1.048 146 K CA 1.969 58.112 56.287 -0.240 0.000 0.927 146 K CB -0.256 32.114 32.500 -0.217 0.000 0.712 146 K HN 0.423 nan 8.250 nan 0.000 0.441 147 Q N 0.368 119.765 119.800 -0.670 0.000 2.020 147 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 147 Q C 2.263 177.665 176.000 -0.996 0.000 0.982 147 Q CA 1.865 57.126 55.803 -0.903 0.000 0.838 147 Q CB -0.172 28.118 28.738 -0.746 0.000 0.899 147 Q HN 0.387 nan 8.270 nan 0.000 0.423 148 I N 0.433 120.631 120.570 -0.621 0.000 2.264 148 I HA -0.273 3.897 4.170 0.001 0.000 0.248 148 I C 2.181 178.012 176.117 -0.477 0.000 1.111 148 I CA 1.127 62.155 61.300 -0.453 0.000 1.382 148 I CB -0.325 37.500 38.000 -0.292 0.000 1.060 148 I HN 0.245 nan 8.210 nan 0.000 0.418 149 T N -0.318 113.913 114.554 -0.539 0.000 2.777 149 T HA -0.221 4.130 4.350 0.001 0.000 0.266 149 T C 1.772 176.312 174.700 -0.267 0.000 1.040 149 T CA 1.314 63.168 62.100 -0.409 0.000 1.141 149 T CB -0.381 68.223 68.868 -0.439 0.000 0.868 149 T HN 0.318 nan 8.240 nan 0.000 0.444 150 Y N 1.044 121.073 120.300 -0.452 0.000 2.145 150 Y HA -0.094 4.457 4.550 0.001 0.000 0.286 150 Y C 1.840 177.613 175.900 -0.212 0.000 1.145 150 Y CA 1.217 59.114 58.100 -0.339 0.000 1.148 150 Y CB -0.604 37.594 38.460 -0.437 0.000 0.981 150 Y HN 0.295 nan 8.280 nan 0.000 0.507 151 F N -1.350 118.403 119.950 -0.327 0.000 2.293 151 F HA -0.201 4.327 4.527 0.001 0.000 0.300 151 F C 2.501 178.025 175.800 -0.461 0.000 1.086 151 F CA 0.600 58.267 58.000 -0.556 0.000 1.375 151 F CB -0.363 37.899 39.000 -1.230 0.000 1.045 151 F HN -0.035 nan 8.300 nan 0.000 0.516 152 S N 0.379 115.995 115.700 -0.141 0.000 2.356 152 S HA -0.167 4.303 4.470 0.001 0.000 0.223 152 S C 1.853 176.536 174.600 0.138 0.000 1.032 152 S CA 1.132 59.479 58.200 0.245 0.000 1.005 152 S CB -0.202 63.109 63.200 0.184 0.000 0.867 152 S HN 0.323 nan 8.310 nan 0.000 0.449 153 K N 0.759 121.138 120.400 -0.035 0.000 2.097 153 K HA -0.038 4.282 4.320 0.001 0.000 0.206 153 K C 2.405 178.981 176.600 -0.041 0.000 1.049 153 K CA 0.901 57.150 56.287 -0.063 0.000 0.933 153 K CB -0.089 32.331 32.500 -0.132 0.000 0.717 153 K HN 0.258 nan 8.250 nan 0.000 0.442 154 Q N 0.023 119.780 119.800 -0.073 0.000 2.079 154 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 154 Q C 1.991 178.024 176.000 0.054 0.000 0.974 154 Q CA 1.297 57.098 55.803 -0.003 0.000 0.840 154 Q CB -0.336 28.434 28.738 0.052 0.000 0.898 154 Q HN 0.337 nan 8.270 nan 0.000 0.430 155 F N 1.239 121.058 119.950 -0.218 0.000 2.134 155 F HA -0.179 4.348 4.527 0.001 0.000 0.299 155 F C 1.995 177.726 175.800 -0.116 0.000 1.097 155 F CA 1.033 58.735 58.000 -0.496 0.000 1.264 155 F CB -0.061 38.594 39.000 -0.575 0.000 1.001 155 F HN -0.035 nan 8.300 nan 0.000 0.479 156 L N 0.250 121.661 121.223 0.313 0.000 2.141 156 L HA -0.200 4.141 4.340 0.001 0.000 0.209 156 L C 2.366 179.279 176.870 0.071 0.000 1.094 156 L CA 1.582 56.563 54.840 0.236 0.000 0.763 156 L CB -0.644 41.497 42.059 0.137 0.000 0.908 156 L HN 0.133 nan 8.230 nan 0.000 0.437 157 K N 0.252 120.673 120.400 0.035 0.000 2.305 157 K HA -0.065 4.255 4.320 0.001 0.000 0.199 157 K C 1.824 178.431 176.600 0.013 0.000 1.047 157 K CA 0.772 57.069 56.287 0.017 0.000 0.976 157 K CB 0.312 32.818 32.500 0.011 0.000 0.765 157 K HN 0.227 nan 8.250 nan 0.000 0.474 158 K N -0.548 119.853 120.400 0.001 0.000 2.350 158 K HA 0.066 4.387 4.320 0.001 0.000 0.196 158 K C 1.180 177.760 176.600 -0.033 0.000 1.084 158 K CA 0.258 56.564 56.287 0.032 0.000 0.967 158 K CB 0.527 33.138 32.500 0.185 0.000 0.950 158 K HN 0.006 nan 8.250 nan 0.000 0.512 159 E N 0.912 120.982 120.200 -0.216 0.000 2.447 159 E HA 0.132 4.483 4.350 0.001 0.000 0.195 159 E C 0.859 177.386 176.600 -0.122 0.000 1.028 159 E CA 0.258 56.507 56.400 -0.252 0.000 0.876 159 E CB 0.340 29.553 29.700 -0.813 0.000 0.885 159 E HN 0.227 nan 8.360 nan 0.000 0.500 160 L N 0.000 121.175 121.223 -0.079 0.000 2.949 160 L HA 0.000 4.340 4.340 0.001 0.000 0.249 160 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 160 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502