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 2iwg_1_E DATA FIRST_RESID 2 DATA SEQUENCE HMVHITLDPD TANPWLILSE DRRQVRLGDT QQSIPGNEER FDSYPMVLGA DATA SEQUENCE QHFHSGKHYW EVDVTGKEAW DLGVCRDSVR RKGHFLLSSK SGFWTIWLWN DATA SEQUENCE KQKYEAGTYP QTPLHLQVPP CQVGIFLDYE AGMVSFYNIT DHGSLIYSFS DATA SEQUENCE ECAFTGPLRP FFSPGFNDGG KNTAPLTLCP L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.500 175.328 0.286 0.000 0.993 2 H CA 0.000 56.146 56.048 0.163 0.000 1.023 2 H CB 0.000 29.892 29.762 0.217 0.000 1.292 3 M N 0.781 120.602 119.600 0.369 0.000 2.232 3 M HA 0.488 4.968 4.480 -0.000 0.000 0.321 3 M C -0.166 176.356 176.300 0.371 0.000 1.101 3 M CA 0.068 55.633 55.300 0.441 0.000 1.181 3 M CB 0.961 33.762 32.600 0.334 0.000 1.432 3 M HN -0.188 nan 8.290 nan 0.000 0.457 4 V N 0.561 120.705 119.914 0.384 0.000 2.711 4 V HA 0.212 4.332 4.120 -0.000 0.000 0.304 4 V C -0.730 175.532 176.094 0.280 0.000 1.097 4 V CA -0.671 61.832 62.300 0.339 0.000 0.906 4 V CB 1.654 33.706 31.823 0.382 0.000 1.015 4 V HN 0.880 nan 8.190 nan 0.000 0.427 5 H N 5.916 125.068 119.070 0.137 0.000 2.800 5 H HA 0.498 5.054 4.556 -0.000 0.000 0.291 5 H C -0.946 174.392 175.328 0.017 0.000 1.076 5 H CA 0.100 56.194 56.048 0.077 0.000 1.452 5 H CB 0.812 30.612 29.762 0.063 0.000 1.461 5 H HN 0.518 nan 8.280 nan 0.000 0.488 6 I N 4.427 124.782 120.570 -0.360 0.000 2.460 6 I HA 0.151 4.321 4.170 -0.000 0.000 0.298 6 I C 0.106 175.985 176.117 -0.397 0.000 0.989 6 I CA -0.655 60.456 61.300 -0.315 0.000 1.173 6 I CB 2.086 39.874 38.000 -0.354 0.000 1.338 6 I HN 0.562 nan 8.210 nan 0.000 0.456 7 T N 3.521 117.925 114.554 -0.251 0.000 2.861 7 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 7 T C -0.542 174.050 174.700 -0.181 0.000 1.003 7 T CA -0.863 61.117 62.100 -0.200 0.000 0.977 7 T CB 1.654 70.472 68.868 -0.085 0.000 0.996 7 T HN 0.065 nan 8.240 nan 0.000 0.448 8 L N 2.934 124.034 121.223 -0.205 0.000 2.410 8 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 8 L C 0.620 177.449 176.870 -0.069 0.000 1.152 8 L CA 0.067 54.804 54.840 -0.171 0.000 0.855 8 L CB 0.084 42.015 42.059 -0.213 0.000 1.129 8 L HN 0.784 nan 8.230 nan 0.000 0.463 9 D N 5.957 126.348 120.400 -0.014 0.000 2.325 9 D HA 0.161 4.800 4.640 -0.000 0.000 0.251 9 D C -1.773 174.542 176.300 0.024 0.000 1.196 9 D CA -1.662 52.344 54.000 0.011 0.000 0.866 9 D CB 1.683 42.503 40.800 0.034 0.000 1.101 9 D HN 0.289 nan 8.370 nan 0.000 0.476 10 P HA -0.015 nan 4.420 nan 0.000 0.225 10 P C 0.479 177.792 177.300 0.021 0.000 1.156 10 P CA 0.487 63.594 63.100 0.012 0.000 0.787 10 P CB 0.498 32.197 31.700 -0.002 0.000 0.802 11 D N -1.347 119.065 120.400 0.020 0.000 2.194 11 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 11 D C 1.958 178.274 176.300 0.026 0.000 0.964 11 D CA 1.616 55.625 54.000 0.015 0.000 0.846 11 D CB -0.939 39.864 40.800 0.004 0.000 0.962 11 D HN 0.248 nan 8.370 nan 0.000 0.490 12 T N -1.175 113.414 114.554 0.058 0.000 2.962 12 T HA 0.084 4.434 4.350 -0.000 0.000 0.270 12 T C 1.084 175.912 174.700 0.213 0.000 1.088 12 T CA 0.456 62.623 62.100 0.112 0.000 1.127 12 T CB -0.189 68.805 68.868 0.211 0.000 0.883 12 T HN 0.068 nan 8.240 nan 0.000 0.493 13 A N 2.502 125.414 122.820 0.153 0.000 2.492 13 A HA 0.272 4.592 4.320 -0.000 0.000 0.254 13 A C 0.593 178.277 177.584 0.166 0.000 1.091 13 A CA -0.571 51.564 52.037 0.165 0.000 0.768 13 A CB -0.324 18.727 19.000 0.086 0.000 1.028 13 A HN 0.606 nan 8.150 nan 0.000 0.498 14 N N 3.487 122.315 118.700 0.213 0.000 2.353 14 N HA -0.022 4.718 4.740 -0.000 0.000 0.248 14 N C -1.493 174.095 175.510 0.129 0.000 1.240 14 N CA -0.880 52.285 53.050 0.192 0.000 0.862 14 N CB 0.873 39.478 38.487 0.198 0.000 1.086 14 N HN 0.334 nan 8.380 nan 0.000 0.453 15 P HA -0.095 nan 4.420 nan 0.000 0.226 15 P C 0.342 177.560 177.300 -0.136 0.000 1.146 15 P CA 1.196 64.262 63.100 -0.056 0.000 0.773 15 P CB -0.124 31.488 31.700 -0.145 0.000 0.772 16 W N -0.466 120.827 121.300 -0.010 0.000 3.197 16 W HA 0.209 4.869 4.660 -0.000 0.000 0.274 16 W C 0.845 177.348 176.519 -0.027 0.000 1.297 16 W CA -0.257 57.075 57.345 -0.021 0.000 1.662 16 W CB -0.194 29.243 29.460 -0.037 0.000 1.106 16 W HN -0.183 nan 8.180 nan 0.000 0.663 17 L N 1.158 122.476 121.223 0.159 0.000 2.395 17 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 17 L C 0.066 176.964 176.870 0.046 0.000 1.133 17 L CA -0.538 54.355 54.840 0.088 0.000 0.812 17 L CB 0.906 42.999 42.059 0.057 0.000 1.125 17 L HN -0.244 nan 8.230 nan 0.000 0.452 18 I N 3.768 124.358 120.570 0.033 0.000 2.371 18 I HA 0.183 4.353 4.170 -0.000 0.000 0.282 18 I C -0.433 175.681 176.117 -0.005 0.000 1.031 18 I CA -0.718 60.589 61.300 0.011 0.000 1.180 18 I CB 1.112 39.122 38.000 0.016 0.000 1.336 18 I HN 0.306 nan 8.210 nan 0.000 0.467 19 L N 5.089 126.303 121.223 -0.015 0.000 2.464 19 L HA 0.226 4.566 4.340 -0.000 0.000 0.264 19 L C 0.942 177.794 176.870 -0.030 0.000 1.199 19 L CA 0.383 55.203 54.840 -0.033 0.000 0.818 19 L CB 0.603 42.639 42.059 -0.038 0.000 1.102 19 L HN 0.657 nan 8.230 nan 0.000 0.473 20 S N -0.124 115.553 115.700 -0.039 0.000 2.693 20 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 20 S C 0.821 175.406 174.600 -0.026 0.000 1.192 20 S CA -0.607 57.576 58.200 -0.029 0.000 0.994 20 S CB 0.837 64.018 63.200 -0.031 0.000 1.012 20 S HN 0.582 nan 8.310 nan 0.000 0.550 21 E N 0.739 120.929 120.200 -0.017 0.000 2.110 21 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 21 E C 1.153 177.746 176.600 -0.011 0.000 0.988 21 E CA 1.602 57.995 56.400 -0.012 0.000 0.804 21 E CB -0.207 29.489 29.700 -0.007 0.000 0.745 21 E HN 0.881 nan 8.360 nan 0.000 0.458 22 D N -0.541 119.854 120.400 -0.010 0.000 2.363 22 D HA -0.066 4.574 4.640 -0.000 0.000 0.220 22 D C 0.211 176.500 176.300 -0.018 0.000 0.994 22 D CA 0.135 54.134 54.000 -0.001 0.000 0.890 22 D CB 0.013 40.822 40.800 0.014 0.000 0.906 22 D HN -0.111 nan 8.370 nan 0.000 0.530 23 R N -1.116 119.360 120.500 -0.041 0.000 3.651 23 R HA -0.152 4.188 4.340 -0.000 0.000 0.292 23 R C 0.392 176.613 176.300 -0.131 0.000 1.161 23 R CA 0.606 56.661 56.100 -0.075 0.000 0.787 23 R CB -1.593 28.671 30.300 -0.061 0.000 1.249 23 R HN 0.179 nan 8.270 nan 0.000 0.476 24 R N -0.360 120.069 120.500 -0.120 0.000 2.446 24 R HA 0.235 4.575 4.340 -0.000 0.000 0.254 24 R C 0.054 176.261 176.300 -0.155 0.000 0.918 24 R CA 0.378 56.382 56.100 -0.160 0.000 1.069 24 R CB 0.696 30.933 30.300 -0.104 0.000 1.194 24 R HN 0.416 nan 8.270 nan 0.000 0.534 25 Q N -0.088 119.640 119.800 -0.120 0.000 2.458 25 Q HA 0.586 4.926 4.340 -0.000 0.000 0.282 25 Q C -1.295 174.640 176.000 -0.107 0.000 1.106 25 Q CA -0.857 54.882 55.803 -0.107 0.000 0.814 25 Q CB 3.373 32.076 28.738 -0.058 0.000 1.425 25 Q HN -0.161 nan 8.270 nan 0.000 0.437 26 V N 1.326 121.186 119.914 -0.089 0.000 2.777 26 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 26 V C -1.725 174.355 176.094 -0.022 0.000 1.112 26 V CA -0.426 61.837 62.300 -0.062 0.000 0.917 26 V CB 1.996 33.767 31.823 -0.087 0.000 1.018 26 V HN 0.847 nan 8.190 nan 0.000 0.426 27 R N 4.711 125.210 120.500 -0.002 0.000 2.836 27 R HA 0.746 5.085 4.340 -0.000 0.000 0.269 27 R C -1.886 174.433 176.300 0.032 0.000 1.010 27 R CA -0.992 55.119 56.100 0.019 0.000 0.930 27 R CB 2.136 32.451 30.300 0.025 0.000 1.218 27 R HN 0.591 nan 8.270 nan 0.000 0.473 28 L N 1.537 122.783 121.223 0.038 0.000 2.262 28 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 28 L C -0.122 176.802 176.870 0.091 0.000 1.035 28 L CA 0.160 55.031 54.840 0.051 0.000 0.820 28 L CB 1.182 43.235 42.059 -0.009 0.000 1.204 28 L HN 0.870 nan 8.230 nan 0.000 0.424 29 G N 2.810 111.699 108.800 0.147 0.000 2.547 29 G HA2 0.238 4.198 3.960 -0.000 0.000 0.291 29 G HA3 0.238 4.198 3.960 -0.000 0.000 0.291 29 G C 0.290 175.364 174.900 0.290 0.000 1.211 29 G CA 0.216 45.417 45.100 0.169 0.000 0.950 29 G HN 0.756 nan 8.290 nan 0.000 0.504 30 D N -1.687 118.855 120.400 0.237 0.000 2.339 30 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 30 D C 0.875 177.433 176.300 0.430 0.000 1.050 30 D CA 0.407 54.600 54.000 0.321 0.000 0.856 30 D CB -0.078 40.828 40.800 0.177 0.000 0.922 30 D HN 0.348 nan 8.370 nan 0.000 0.518 31 T N -2.363 112.312 114.554 0.202 0.000 2.918 31 T HA 0.380 4.730 4.350 -0.000 0.000 0.286 31 T C -0.213 174.143 174.700 -0.573 0.000 1.026 31 T CA -0.964 61.089 62.100 -0.077 0.000 1.031 31 T CB 2.316 71.136 68.868 -0.080 0.000 1.046 31 T HN 0.007 nan 8.240 nan 0.000 0.479 32 Q N 1.891 121.015 119.800 -1.127 0.000 2.337 32 Q HA 0.156 4.496 4.340 -0.000 0.000 0.255 32 Q C -0.289 175.376 176.000 -0.558 0.000 0.997 32 Q CA -0.770 54.276 55.803 -1.262 0.000 0.925 32 Q CB 0.471 28.404 28.738 -1.342 0.000 1.212 32 Q HN 0.469 nan 8.270 nan 0.000 0.436 33 Q N 1.811 121.376 119.800 -0.392 0.000 2.300 33 Q HA 0.029 4.369 4.340 -0.000 0.000 0.280 33 Q C -0.528 175.358 176.000 -0.190 0.000 1.033 33 Q CA 0.250 55.922 55.803 -0.218 0.000 0.903 33 Q CB 1.165 29.817 28.738 -0.144 0.000 1.195 33 Q HN 0.521 nan 8.270 nan 0.000 0.386 34 S N 3.321 118.940 115.700 -0.135 0.000 2.430 34 S HA 0.653 5.123 4.470 -0.000 0.000 0.289 34 S C -0.228 174.327 174.600 -0.074 0.000 1.143 34 S CA -0.602 57.536 58.200 -0.104 0.000 1.067 34 S CB -0.365 62.784 63.200 -0.084 0.000 0.964 34 S HN 0.485 nan 8.310 nan 0.000 0.485 35 I N 1.705 122.237 120.570 -0.063 0.000 3.149 35 I HA 0.600 4.770 4.170 -0.000 0.000 0.310 35 I C -2.655 173.442 176.117 -0.033 0.000 1.343 35 I CA -2.587 58.687 61.300 -0.044 0.000 0.955 35 I CB 0.585 38.560 38.000 -0.042 0.000 1.309 35 I HN 0.298 nan 8.210 nan 0.000 0.478 36 P HA 0.221 nan 4.420 nan 0.000 0.268 36 P C 0.341 177.632 177.300 -0.016 0.000 1.208 36 P CA -0.095 62.993 63.100 -0.019 0.000 0.777 36 P CB 0.385 32.075 31.700 -0.017 0.000 0.875 37 G N 0.843 109.635 108.800 -0.014 0.000 3.949 37 G HA2 0.128 4.088 3.960 -0.000 0.000 0.295 37 G HA3 0.128 4.088 3.960 -0.000 0.000 0.295 37 G C 0.246 175.138 174.900 -0.014 0.000 1.286 37 G CA -0.617 44.477 45.100 -0.010 0.000 1.171 37 G HN 0.703 nan 8.290 nan 0.000 0.586 38 N N -1.360 117.330 118.700 -0.017 0.000 2.326 38 N HA 0.112 4.852 4.740 -0.000 0.000 0.239 38 N C 0.872 176.361 175.510 -0.035 0.000 1.301 38 N CA -0.388 52.648 53.050 -0.023 0.000 0.909 38 N CB 1.185 39.659 38.487 -0.022 0.000 1.156 38 N HN 0.100 nan 8.380 nan 0.000 0.462 39 E N -0.475 119.701 120.200 -0.041 0.000 2.204 39 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 39 E C 0.681 177.225 176.600 -0.094 0.000 0.990 39 E CA 1.109 57.476 56.400 -0.056 0.000 0.821 39 E CB -0.031 29.640 29.700 -0.048 0.000 0.750 39 E HN 0.628 nan 8.360 nan 0.000 0.477 40 E N 0.228 120.373 120.200 -0.091 0.000 2.481 40 E HA 0.003 4.352 4.350 -0.000 0.000 0.195 40 E C 0.447 176.921 176.600 -0.209 0.000 1.047 40 E CA 0.122 56.442 56.400 -0.133 0.000 0.867 40 E CB 0.167 29.823 29.700 -0.072 0.000 0.858 40 E HN -0.002 nan 8.360 nan 0.000 0.513 41 R N 0.436 120.845 120.500 -0.151 0.000 2.368 41 R HA 0.260 4.600 4.340 -0.000 0.000 0.302 41 R C -0.999 175.232 176.300 -0.114 0.000 1.002 41 R CA -0.537 55.504 56.100 -0.099 0.000 0.929 41 R CB 0.415 30.710 30.300 -0.008 0.000 1.073 41 R HN -0.115 nan 8.270 nan 0.000 0.464 42 F N 3.895 123.918 119.950 0.122 0.000 2.502 42 F HA 0.032 4.559 4.527 -0.000 0.000 0.371 42 F C 1.301 177.167 175.800 0.111 0.000 1.083 42 F CA -0.028 58.072 58.000 0.167 0.000 1.174 42 F CB 0.896 40.047 39.000 0.253 0.000 1.096 42 F HN 0.692 nan 8.300 nan 0.000 0.545 43 D N -0.514 120.024 120.400 0.231 0.000 2.354 43 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 43 D C 1.090 177.413 176.300 0.037 0.000 1.015 43 D CA 0.700 54.771 54.000 0.119 0.000 0.867 43 D CB -0.143 40.694 40.800 0.061 0.000 0.933 43 D HN 0.401 nan 8.370 nan 0.000 0.520 44 S N -1.833 113.820 115.700 -0.078 0.000 2.666 44 S HA 0.276 4.746 4.470 -0.000 0.000 0.239 44 S C -0.174 174.095 174.600 -0.551 0.000 1.031 44 S CA -0.715 57.238 58.200 -0.412 0.000 1.015 44 S CB -0.221 62.495 63.200 -0.807 0.000 0.981 44 S HN 0.212 nan 8.310 nan 0.000 0.547 45 Y N 0.939 121.221 120.300 -0.029 0.000 2.534 45 Y HA 0.481 5.030 4.550 -0.000 0.000 0.345 45 Y C -2.764 173.033 175.900 -0.171 0.000 1.031 45 Y CA -2.646 55.374 58.100 -0.134 0.000 1.022 45 Y CB 1.668 40.023 38.460 -0.174 0.000 1.292 45 Y HN -0.133 nan 8.280 nan 0.000 0.459 46 P HA 0.015 nan 4.420 nan 0.000 0.251 46 P C -0.707 176.512 177.300 -0.135 0.000 1.624 46 P CA 0.889 63.886 63.100 -0.172 0.000 0.907 46 P CB -0.474 31.017 31.700 -0.348 0.000 1.867 47 M N -0.140 119.387 119.600 -0.123 0.000 2.598 47 M HA 0.558 5.038 4.480 -0.000 0.000 0.317 47 M C -0.291 175.935 176.300 -0.123 0.000 1.201 47 M CA -0.980 54.129 55.300 -0.318 0.000 0.971 47 M CB 2.875 35.076 32.600 -0.665 0.000 1.657 47 M HN -0.226 nan 8.290 nan 0.000 0.470 48 V N 3.268 123.113 119.914 -0.116 0.000 2.891 48 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 48 V C -1.257 174.990 176.094 0.255 0.000 1.171 48 V CA -0.694 61.700 62.300 0.155 0.000 0.943 48 V CB 2.280 34.163 31.823 0.099 0.000 1.037 48 V HN 0.733 nan 8.190 nan 0.000 0.427 49 L N 5.198 126.642 121.223 0.368 0.000 2.418 49 L HA 0.632 4.972 4.340 -0.000 0.000 0.265 49 L C 1.078 178.122 176.870 0.290 0.000 1.143 49 L CA 0.055 55.095 54.840 0.334 0.000 0.809 49 L CB 0.933 43.151 42.059 0.266 0.000 1.124 49 L HN 0.759 nan 8.230 nan 0.000 0.456 50 G N 0.265 109.268 108.800 0.339 0.000 2.420 50 G HA2 0.404 4.363 3.960 -0.000 0.000 0.284 50 G HA3 0.404 4.363 3.960 -0.000 0.000 0.284 50 G C 0.787 175.649 174.900 -0.063 0.000 1.177 50 G CA 0.077 45.266 45.100 0.148 0.000 0.841 50 G HN 0.854 nan 8.290 nan 0.000 0.527 51 A N 1.204 123.974 122.820 -0.083 0.000 2.024 51 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 51 A C 1.552 179.072 177.584 -0.107 0.000 1.164 51 A CA 1.109 53.108 52.037 -0.064 0.000 0.643 51 A CB -0.351 18.629 19.000 -0.034 0.000 0.806 51 A HN 0.623 nan 8.150 nan 0.000 0.451 52 Q N -0.055 119.578 119.800 -0.278 0.000 2.392 52 Q HA 0.371 4.711 4.340 -0.000 0.000 0.262 52 Q C -0.825 174.726 176.000 -0.749 0.000 1.003 52 Q CA 0.707 56.224 55.803 -0.477 0.000 0.888 52 Q CB 0.255 28.587 28.738 -0.677 0.000 1.260 52 Q HN 0.621 nan 8.270 nan 0.000 0.435 53 H N 0.798 119.456 119.070 -0.688 0.000 2.547 53 H HA 0.452 5.008 4.556 -0.000 0.000 0.342 53 H C -1.188 173.713 175.328 -0.711 0.000 1.048 53 H CA -0.366 55.317 56.048 -0.607 0.000 1.204 53 H CB 0.664 30.267 29.762 -0.265 0.000 1.493 53 H HN 0.477 nan 8.280 nan 0.000 0.511 54 F N 1.627 121.344 119.950 -0.390 0.000 2.458 54 F HA 0.261 4.788 4.527 -0.000 0.000 0.336 54 F C 0.532 176.012 175.800 -0.533 0.000 1.114 54 F CA -0.445 57.320 58.000 -0.391 0.000 0.987 54 F CB 1.523 40.314 39.000 -0.348 0.000 1.130 54 F HN 0.746 nan 8.300 nan 0.000 0.458 55 H N -0.161 118.860 119.070 -0.082 0.000 3.241 55 H HA 0.253 4.809 4.556 -0.000 0.000 0.260 55 H C -0.075 174.704 175.328 -0.914 0.000 1.084 55 H CA 0.381 56.214 56.048 -0.358 0.000 1.203 55 H CB 0.940 30.608 29.762 -0.156 0.000 1.524 55 H HN 0.530 nan 8.280 nan 0.000 0.521 56 S N -1.243 114.100 115.700 -0.594 0.000 2.656 56 S HA 0.535 5.005 4.470 -0.000 0.000 0.265 56 S C -0.152 174.447 174.600 -0.002 0.000 1.110 56 S CA -0.385 57.526 58.200 -0.481 0.000 0.821 56 S CB 1.114 64.185 63.200 -0.215 0.000 1.099 56 S HN 0.887 nan 8.310 nan 0.000 0.471 57 G N 0.576 109.356 108.800 -0.034 0.000 2.661 57 G HA2 0.110 4.070 3.960 -0.000 0.000 0.685 57 G HA3 0.110 4.070 3.960 -0.000 0.000 0.685 57 G C -1.508 173.084 174.900 -0.513 0.000 1.298 57 G CA -0.611 44.355 45.100 -0.223 0.000 0.855 57 G HN 0.820 nan 8.290 nan 0.000 0.560 58 K N 0.901 120.850 120.400 -0.751 0.000 2.185 58 K HA 0.605 4.924 4.320 -0.000 0.000 0.269 58 K C -0.646 175.393 176.600 -0.935 0.000 0.987 58 K CA -0.757 55.029 56.287 -0.835 0.000 0.865 58 K CB 1.261 33.235 32.500 -0.877 0.000 1.090 58 K HN 0.595 nan 8.250 nan 0.000 0.450 59 H N 1.535 120.398 119.070 -0.346 0.000 2.894 59 H HA 0.250 4.806 4.556 -0.000 0.000 0.367 59 H C -1.608 173.843 175.328 0.206 0.000 1.144 59 H CA -0.663 55.342 56.048 -0.071 0.000 1.180 59 H CB 1.992 31.486 29.762 -0.447 0.000 1.758 59 H HN 0.640 nan 8.280 nan 0.000 0.541 60 Y N 2.553 123.125 120.300 0.453 0.000 2.433 60 Y HA 0.410 4.960 4.550 -0.000 0.000 0.337 60 Y C -1.834 174.384 175.900 0.531 0.000 1.026 60 Y CA -0.867 57.472 58.100 0.398 0.000 1.037 60 Y CB 1.591 40.290 38.460 0.399 0.000 1.245 60 Y HN 0.795 nan 8.280 nan 0.000 0.443 61 W N 3.273 124.270 121.300 -0.506 0.000 3.018 61 W HA 0.825 5.485 4.660 -0.000 0.000 0.352 61 W C -2.013 174.203 176.519 -0.505 0.000 1.230 61 W CA -1.028 56.080 57.345 -0.395 0.000 1.162 61 W CB 1.185 30.626 29.460 -0.033 0.000 1.483 61 W HN 0.512 nan 8.180 nan 0.000 0.584 62 E N 0.734 120.938 120.200 0.006 0.000 2.317 62 E HA 0.636 4.986 4.350 -0.000 0.000 0.270 62 E C -1.542 175.136 176.600 0.131 0.000 0.885 62 E CA -1.153 55.239 56.400 -0.013 0.000 0.760 62 E CB 3.045 32.754 29.700 0.014 0.000 1.227 62 E HN 0.316 nan 8.360 nan 0.000 0.434 63 V N 1.527 121.495 119.914 0.091 0.000 2.789 63 V HA 0.277 4.397 4.120 -0.000 0.000 0.311 63 V C -0.888 175.201 176.094 -0.009 0.000 1.073 63 V CA -0.889 61.461 62.300 0.083 0.000 0.921 63 V CB 2.176 34.086 31.823 0.144 0.000 1.009 63 V HN 0.674 nan 8.190 nan 0.000 0.426 64 D N 2.489 122.877 120.400 -0.020 0.000 2.233 64 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 64 D C 0.185 176.440 176.300 -0.075 0.000 1.074 64 D CA -0.196 53.786 54.000 -0.029 0.000 0.838 64 D CB 2.184 42.988 40.800 0.006 0.000 1.124 64 D HN 0.468 nan 8.370 nan 0.000 0.475 65 V N 0.722 120.585 119.914 -0.084 0.000 3.078 65 V HA 0.281 4.401 4.120 -0.000 0.000 0.344 65 V C 0.388 176.527 176.094 0.075 0.000 1.409 65 V CA -0.473 61.766 62.300 -0.102 0.000 1.146 65 V CB -0.260 31.306 31.823 -0.427 0.000 1.126 65 V HN 0.430 nan 8.190 nan 0.000 0.513 66 T N 2.704 117.298 114.554 0.066 0.000 2.831 66 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 66 T C 1.451 176.211 174.700 0.101 0.000 0.981 66 T CA 1.442 63.596 62.100 0.089 0.000 1.174 66 T CB 0.211 69.118 68.868 0.065 0.000 0.929 66 T HN 1.542 nan 8.240 nan 0.000 0.532 67 G N 3.036 111.908 108.800 0.120 0.000 2.159 67 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 67 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 67 G C 0.090 175.068 174.900 0.130 0.000 0.977 67 G CA -0.110 45.055 45.100 0.109 0.000 0.652 67 G HN 0.658 nan 8.290 nan 0.000 0.531 68 K N 0.176 120.688 120.400 0.188 0.000 2.118 68 K HA 0.428 4.748 4.320 -0.000 0.000 0.267 68 K C 0.671 177.388 176.600 0.194 0.000 0.991 68 K CA -0.462 55.957 56.287 0.220 0.000 0.916 68 K CB 1.078 33.782 32.500 0.340 0.000 1.041 68 K HN 0.326 nan 8.250 nan 0.000 0.455 69 E N 0.522 120.797 120.200 0.125 0.000 2.463 69 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 69 E C -0.454 176.137 176.600 -0.015 0.000 1.041 69 E CA -0.265 56.158 56.400 0.040 0.000 0.879 69 E CB 0.749 30.459 29.700 0.017 0.000 0.997 69 E HN 0.538 nan 8.360 nan 0.000 0.478 70 A N 1.806 124.649 122.820 0.038 0.000 2.585 70 A HA 0.511 4.831 4.320 -0.000 0.000 0.299 70 A C -1.890 175.790 177.584 0.160 0.000 1.047 70 A CA -1.058 50.960 52.037 -0.030 0.000 0.723 70 A CB 0.544 19.601 19.000 0.094 0.000 1.275 70 A HN 0.258 nan 8.150 nan 0.000 0.408 71 W N 0.463 121.847 121.300 0.140 0.000 2.946 71 W HA 0.645 5.305 4.660 -0.000 0.000 0.364 71 W C -2.088 174.544 176.519 0.189 0.000 1.134 71 W CA -0.584 56.840 57.345 0.131 0.000 1.140 71 W CB 0.379 29.928 29.460 0.149 0.000 1.463 71 W HN 0.652 nan 8.180 nan 0.000 0.564 72 D N 1.240 122.031 120.400 0.652 0.000 2.857 72 D HA 0.768 5.408 4.640 -0.000 0.000 0.227 72 D C -0.948 175.728 176.300 0.627 0.000 1.192 72 D CA -0.444 53.943 54.000 0.646 0.000 0.857 72 D CB 2.917 43.971 40.800 0.423 0.000 1.645 72 D HN 0.317 nan 8.370 nan 0.000 0.482 73 L N 0.221 121.868 121.223 0.706 0.000 2.465 73 L HA 0.857 5.197 4.340 -0.000 0.000 0.257 73 L C 0.268 177.566 176.870 0.714 0.000 0.988 73 L CA -0.677 54.510 54.840 0.579 0.000 0.827 73 L CB 2.675 45.029 42.059 0.492 0.000 1.397 73 L HN 0.693 nan 8.230 nan 0.000 0.410 74 G N 0.273 109.457 108.800 0.639 0.000 2.356 74 G HA2 0.425 4.385 3.960 -0.000 0.000 0.288 74 G HA3 0.425 4.385 3.960 -0.000 0.000 0.288 74 G C -1.768 173.440 174.900 0.513 0.000 1.302 74 G CA -0.071 45.439 45.100 0.683 0.000 0.887 74 G HN 0.821 nan 8.290 nan 0.000 0.521 75 V N -2.643 117.559 119.914 0.481 0.000 3.019 75 V HA 0.934 5.054 4.120 -0.000 0.000 0.317 75 V C 0.624 176.955 176.094 0.396 0.000 1.094 75 V CA -0.237 62.312 62.300 0.416 0.000 1.000 75 V CB 0.961 32.986 31.823 0.338 0.000 1.060 75 V HN 2.412 nan 8.190 nan 0.000 0.443 76 C N 1.081 120.529 119.300 0.247 0.000 3.288 76 C HA 0.708 5.168 4.460 -0.000 0.000 0.318 76 C C -0.203 174.818 174.990 0.053 0.000 1.356 76 C CA -0.917 58.124 59.018 0.038 0.000 1.359 76 C CB 1.650 29.129 27.740 -0.435 0.000 1.688 76 C HN 1.162 nan 8.230 nan 0.000 0.467 77 R N 0.966 121.452 120.500 -0.023 0.000 2.694 77 R HA 0.108 4.448 4.340 -0.000 0.000 0.268 77 R C 0.786 177.027 176.300 -0.100 0.000 1.061 77 R CA 0.589 56.691 56.100 0.002 0.000 1.133 77 R CB 0.537 30.814 30.300 -0.039 0.000 1.020 77 R HN 0.998 nan 8.270 nan 0.000 0.475 78 D N 0.598 120.955 120.400 -0.073 0.000 2.219 78 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 78 D C 0.821 177.070 176.300 -0.085 0.000 0.970 78 D CA 1.236 55.179 54.000 -0.093 0.000 0.851 78 D CB 0.271 41.030 40.800 -0.068 0.000 0.943 78 D HN 0.391 nan 8.370 nan 0.000 0.488 79 S N -0.171 115.484 115.700 -0.075 0.000 2.547 79 S HA -0.027 4.442 4.470 -0.000 0.000 0.235 79 S C 0.889 175.410 174.600 -0.132 0.000 0.980 79 S CA 0.438 58.590 58.200 -0.080 0.000 0.941 79 S CB -0.551 62.617 63.200 -0.053 0.000 0.763 79 S HN 0.400 nan 8.310 nan 0.000 0.532 80 V N 0.809 120.595 119.914 -0.212 0.000 3.061 80 V HA 0.172 4.292 4.120 -0.000 0.000 0.306 80 V C 0.470 176.450 176.094 -0.191 0.000 1.118 80 V CA -0.716 61.416 62.300 -0.280 0.000 1.231 80 V CB 0.133 31.631 31.823 -0.541 0.000 0.956 80 V HN 0.254 nan 8.190 nan 0.000 0.499 81 R N 2.594 122.978 120.500 -0.193 0.000 2.539 81 R HA 0.370 4.710 4.340 -0.000 0.000 0.275 81 R C 0.895 177.106 176.300 -0.148 0.000 1.077 81 R CA -0.574 55.439 56.100 -0.145 0.000 1.097 81 R CB 0.598 30.838 30.300 -0.100 0.000 1.018 81 R HN 0.833 nan 8.270 nan 0.000 0.483 82 R N 1.991 122.422 120.500 -0.115 0.000 2.287 82 R HA 0.129 4.468 4.340 -0.000 0.000 0.197 82 R C -0.111 176.260 176.300 0.118 0.000 0.900 82 R CA 0.290 56.299 56.100 -0.151 0.000 1.052 82 R CB 0.160 30.197 30.300 -0.440 0.000 1.117 82 R HN 0.341 nan 8.270 nan 0.000 0.568 83 K N 0.743 121.190 120.400 0.078 0.000 2.183 83 K HA 0.489 4.809 4.320 -0.000 0.000 0.274 83 K C 0.230 176.911 176.600 0.136 0.000 1.009 83 K CA 0.610 56.952 56.287 0.093 0.000 0.888 83 K CB 1.493 34.014 32.500 0.035 0.000 1.078 83 K HN 0.309 nan 8.250 nan 0.000 0.459 84 G N 1.589 110.431 108.800 0.071 0.000 2.698 84 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 84 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 84 G C -1.101 173.756 174.900 -0.072 0.000 1.345 84 G CA -0.864 44.243 45.100 0.013 0.000 0.871 84 G HN 0.659 nan 8.290 nan 0.000 0.540 85 H N -0.533 118.564 119.070 0.046 0.000 2.482 85 H HA 0.697 5.253 4.556 -0.000 0.000 0.344 85 H C 0.430 175.867 175.328 0.182 0.000 1.151 85 H CA 1.056 57.086 56.048 -0.030 0.000 1.300 85 H CB 1.290 31.008 29.762 -0.073 0.000 1.494 85 H HN 0.864 nan 8.280 nan 0.000 0.542 86 F N -1.069 119.078 119.950 0.327 0.000 2.858 86 F HA 0.445 4.972 4.527 -0.000 0.000 0.319 86 F C -2.249 173.519 175.800 -0.053 0.000 1.166 86 F CA -1.222 56.848 58.000 0.117 0.000 0.899 86 F CB 0.984 40.054 39.000 0.117 0.000 1.332 86 F HN 0.193 nan 8.300 nan 0.000 0.461 87 L N 2.559 123.855 121.223 0.122 0.000 2.325 87 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 87 L C -0.534 176.225 176.870 -0.185 0.000 1.023 87 L CA -1.062 53.719 54.840 -0.100 0.000 0.811 87 L CB 1.806 43.856 42.059 -0.015 0.000 1.249 87 L HN 0.551 nan 8.230 nan 0.000 0.431 88 L N 3.025 123.981 121.223 -0.445 0.000 2.454 88 L HA 0.217 4.557 4.340 -0.000 0.000 0.284 88 L C 0.261 177.049 176.870 -0.137 0.000 1.139 88 L CA 0.325 54.801 54.840 -0.607 0.000 0.911 88 L CB 0.146 41.801 42.059 -0.673 0.000 1.262 88 L HN 0.570 nan 8.230 nan 0.000 0.453 89 S N 0.605 116.283 115.700 -0.036 0.000 2.540 89 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 89 S C 0.723 175.273 174.600 -0.083 0.000 1.123 89 S CA -0.383 57.844 58.200 0.046 0.000 0.907 89 S CB 1.945 65.180 63.200 0.059 0.000 1.081 89 S HN 0.571 nan 8.310 nan 0.000 0.476 90 S N 3.150 118.797 115.700 -0.087 0.000 2.603 90 S HA 0.117 4.587 4.470 -0.000 0.000 0.229 90 S C 1.049 175.520 174.600 -0.215 0.000 0.972 90 S CA 0.311 58.305 58.200 -0.344 0.000 0.935 90 S CB -0.323 62.866 63.200 -0.018 0.000 0.769 90 S HN 0.719 nan 8.310 nan 0.000 0.536 91 K N 0.723 121.065 120.400 -0.096 0.000 2.361 91 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 91 K C 1.523 178.062 176.600 -0.102 0.000 1.032 91 K CA 0.443 56.695 56.287 -0.058 0.000 1.048 91 K CB 0.203 32.684 32.500 -0.031 0.000 0.842 91 K HN 0.318 nan 8.250 nan 0.000 0.526 92 S N -0.752 114.862 115.700 -0.143 0.000 2.650 92 S HA 0.215 4.685 4.470 -0.000 0.000 0.240 92 S C 0.635 175.117 174.600 -0.197 0.000 1.007 92 S CA 0.387 58.528 58.200 -0.098 0.000 0.984 92 S CB 0.598 63.790 63.200 -0.013 0.000 0.910 92 S HN 0.434 nan 8.310 nan 0.000 0.509 93 G N 0.810 109.342 108.800 -0.448 0.000 2.134 93 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.209 93 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.209 93 G C -0.246 173.932 174.900 -1.203 0.000 0.993 93 G CA -0.226 44.442 45.100 -0.719 0.000 0.669 93 G HN 0.463 nan 8.290 nan 0.000 0.519 94 F N -0.008 119.257 119.950 -1.142 0.000 2.539 94 F HA 0.626 5.153 4.527 -0.000 0.000 0.318 94 F C -0.211 174.999 175.800 -0.983 0.000 1.135 94 F CA -1.039 56.478 58.000 -0.806 0.000 0.915 94 F CB 1.459 40.148 39.000 -0.518 0.000 1.176 94 F HN 0.096 nan 8.300 nan 0.000 0.440 95 W N 4.048 125.288 121.300 -0.099 0.000 2.416 95 W HA 0.361 5.020 4.660 -0.000 0.000 0.294 95 W C -0.598 175.917 176.519 -0.007 0.000 0.966 95 W CA -0.768 56.290 57.345 -0.479 0.000 1.686 95 W CB 1.654 30.835 29.460 -0.465 0.000 1.612 95 W HN 0.412 nan 8.180 nan 0.000 0.420 96 T N -0.256 114.416 114.554 0.198 0.000 2.916 96 T HA 0.839 5.188 4.350 -0.000 0.000 0.292 96 T C -0.501 174.292 174.700 0.155 0.000 1.055 96 T CA -0.682 61.642 62.100 0.372 0.000 1.009 96 T CB 2.676 71.762 68.868 0.363 0.000 1.118 96 T HN 0.252 nan 8.240 nan 0.000 0.497 97 I N -1.536 118.987 120.570 -0.078 0.000 2.892 97 I HA 1.028 5.198 4.170 -0.000 0.000 0.306 97 I C -1.431 174.820 176.117 0.222 0.000 1.078 97 I CA -1.332 59.827 61.300 -0.235 0.000 1.032 97 I CB 2.091 39.750 38.000 -0.569 0.000 1.229 97 I HN 1.041 nan 8.210 nan 0.000 0.435 98 W N 3.688 124.924 121.300 -0.107 0.000 2.988 98 W HA 0.794 5.454 4.660 -0.000 0.000 0.355 98 W C -2.598 173.511 176.519 -0.684 0.000 1.233 98 W CA -1.273 55.893 57.345 -0.297 0.000 1.176 98 W CB 0.683 30.052 29.460 -0.151 0.000 1.477 98 W HN 0.643 nan 8.180 nan 0.000 0.582 99 L N 3.567 124.293 121.223 -0.828 0.000 2.385 99 L HA 0.790 5.130 4.340 -0.000 0.000 0.273 99 L C -1.030 175.676 176.870 -0.273 0.000 0.990 99 L CA -1.117 53.170 54.840 -0.923 0.000 0.821 99 L CB 1.264 42.347 42.059 -1.628 0.000 1.279 99 L HN 0.743 nan 8.230 nan 0.000 0.412 100 W N 3.619 124.708 121.300 -0.352 0.000 3.047 100 W HA 0.390 5.050 4.660 -0.000 0.000 0.341 100 W C -0.186 176.213 176.519 -0.200 0.000 1.225 100 W CA -1.104 56.111 57.345 -0.215 0.000 1.150 100 W CB 0.668 30.062 29.460 -0.108 0.000 1.470 100 W HN 0.722 nan 8.180 nan 0.000 0.578 101 N N 1.839 120.421 118.700 -0.196 0.000 2.754 101 N HA -0.293 4.447 4.740 -0.000 0.000 0.248 101 N C -0.013 175.304 175.510 -0.322 0.000 1.093 101 N CA 1.953 54.774 53.050 -0.383 0.000 0.699 101 N CB -1.084 36.844 38.487 -0.931 0.000 1.016 101 N HN 0.744 nan 8.380 nan 0.000 0.552 102 K N -0.452 119.820 120.400 -0.214 0.000 7.249 102 K HA -0.368 3.952 4.320 -0.000 0.000 0.614 102 K C 0.839 177.282 176.600 -0.260 0.000 2.577 102 K CA 1.971 58.151 56.287 -0.178 0.000 1.968 102 K CB -0.166 32.270 32.500 -0.106 0.000 1.936 102 K HN 0.646 nan 8.250 nan 0.000 0.285 103 Q N -0.001 119.644 119.800 -0.258 0.000 2.306 103 Q HA -0.291 4.049 4.340 -0.000 0.000 0.149 103 Q C -1.268 174.562 176.000 -0.283 0.000 0.719 103 Q CA 2.394 58.082 55.803 -0.191 0.000 1.328 103 Q CB -1.167 27.538 28.738 -0.055 0.000 1.281 103 Q HN 0.700 nan 8.270 nan 0.000 0.978 104 K N 1.383 121.485 120.400 -0.497 0.000 2.268 104 K HA 0.430 4.750 4.320 -0.000 0.000 0.276 104 K C -1.091 175.231 176.600 -0.463 0.000 1.080 104 K CA -0.270 55.748 56.287 -0.448 0.000 0.910 104 K CB 0.417 32.544 32.500 -0.622 0.000 1.163 104 K HN 0.085 nan 8.250 nan 0.000 0.465 105 Y N 1.598 121.741 120.300 -0.262 0.000 2.310 105 Y HA 0.231 4.781 4.550 -0.000 0.000 0.326 105 Y C 0.455 176.102 175.900 -0.421 0.000 1.151 105 Y CA -0.306 57.599 58.100 -0.325 0.000 1.195 105 Y CB 1.176 39.476 38.460 -0.266 0.000 1.210 105 Y HN 0.446 nan 8.280 nan 0.000 0.483 106 E N 0.981 120.868 120.200 -0.523 0.000 2.372 106 E HA 0.678 5.027 4.350 -0.000 0.000 0.279 106 E C -1.480 174.453 176.600 -1.112 0.000 0.946 106 E CA -1.182 54.744 56.400 -0.790 0.000 0.769 106 E CB 2.299 31.503 29.700 -0.827 0.000 1.230 106 E HN 0.629 nan 8.360 nan 0.000 0.442 107 A N 0.791 123.051 122.820 -0.933 0.000 2.305 107 A HA 0.628 4.948 4.320 -0.000 0.000 0.322 107 A C 0.560 177.748 177.584 -0.661 0.000 1.187 107 A CA -0.301 51.191 52.037 -0.908 0.000 0.825 107 A CB 0.831 19.028 19.000 -1.338 0.000 1.164 107 A HN 0.640 nan 8.150 nan 0.000 0.498 108 G N 2.166 110.850 108.800 -0.193 0.000 3.581 108 G HA2 0.395 4.355 3.960 -0.000 0.000 0.255 108 G HA3 0.395 4.355 3.960 -0.000 0.000 0.255 108 G C 0.490 175.569 174.900 0.297 0.000 1.121 108 G CA 0.445 45.656 45.100 0.185 0.000 1.739 108 G HN 0.940 nan 8.290 nan 0.000 0.646 109 T N -2.328 112.326 114.554 0.166 0.000 2.874 109 T HA 0.465 4.814 4.350 -0.000 0.000 0.281 109 T C -0.729 174.087 174.700 0.194 0.000 0.994 109 T CA -0.707 61.525 62.100 0.221 0.000 1.015 109 T CB 1.954 70.877 68.868 0.093 0.000 1.028 109 T HN 0.157 nan 8.240 nan 0.000 0.523 110 Y N 2.886 123.235 120.300 0.082 0.000 2.328 110 Y HA 0.450 5.000 4.550 -0.000 0.000 0.333 110 Y C -1.872 174.053 175.900 0.041 0.000 0.958 110 Y CA -2.092 56.039 58.100 0.052 0.000 1.167 110 Y CB 0.960 39.446 38.460 0.044 0.000 1.151 110 Y HN 0.681 nan 8.280 nan 0.000 0.470 111 P HA 0.066 nan 4.420 nan 0.000 0.275 111 P C -1.357 175.825 177.300 -0.197 0.000 1.270 111 P CA -0.531 62.262 63.100 -0.512 0.000 0.791 111 P CB 0.796 32.265 31.700 -0.385 0.000 1.089 112 Q N -0.482 119.219 119.800 -0.166 0.000 2.299 112 Q HA 0.295 4.635 4.340 -0.000 0.000 0.246 112 Q C -0.959 174.944 176.000 -0.162 0.000 0.935 112 Q CA -0.350 55.386 55.803 -0.111 0.000 0.887 112 Q CB 0.359 29.086 28.738 -0.018 0.000 1.223 112 Q HN 0.286 nan 8.270 nan 0.000 0.439 113 T N 4.480 118.883 114.554 -0.253 0.000 2.743 113 T HA 0.372 4.722 4.350 -0.000 0.000 0.292 113 T C -2.431 172.079 174.700 -0.317 0.000 0.972 113 T CA -1.375 60.570 62.100 -0.258 0.000 0.967 113 T CB 1.133 69.814 68.868 -0.312 0.000 0.926 113 T HN 0.519 nan 8.240 nan 0.000 0.459 114 P HA 0.286 nan 4.420 nan 0.000 0.269 114 P C -1.016 176.055 177.300 -0.381 0.000 1.215 114 P CA -0.609 62.316 63.100 -0.292 0.000 0.780 114 P CB 0.478 32.051 31.700 -0.212 0.000 0.898 115 L N 3.313 124.247 121.223 -0.481 0.000 2.385 115 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 115 L C -0.499 176.034 176.870 -0.563 0.000 0.990 115 L CA -0.449 54.157 54.840 -0.390 0.000 0.821 115 L CB 1.161 43.064 42.059 -0.261 0.000 1.279 115 L HN 0.436 nan 8.230 nan 0.000 0.412 116 H N 4.109 123.133 119.070 -0.076 0.000 2.587 116 H HA 0.683 5.238 4.556 -0.000 0.000 0.325 116 H C -1.036 174.221 175.328 -0.118 0.000 1.012 116 H CA -0.428 55.574 56.048 -0.076 0.000 1.213 116 H CB 1.351 31.084 29.762 -0.049 0.000 1.431 116 H HN 0.288 nan 8.280 nan 0.000 0.492 117 L N 3.031 124.189 121.223 -0.107 0.000 2.342 117 L HA 0.232 4.572 4.340 -0.000 0.000 0.276 117 L C 1.028 177.840 176.870 -0.096 0.000 0.997 117 L CA -0.083 54.644 54.840 -0.188 0.000 0.838 117 L CB 1.808 43.572 42.059 -0.492 0.000 1.224 117 L HN 0.694 nan 8.230 nan 0.000 0.416 118 Q N 1.649 121.422 119.800 -0.046 0.000 2.172 118 Q HA 0.056 4.396 4.340 -0.000 0.000 0.200 118 Q C -0.012 175.975 176.000 -0.022 0.000 0.964 118 Q CA 0.786 56.576 55.803 -0.021 0.000 0.855 118 Q CB 0.272 28.999 28.738 -0.017 0.000 0.918 118 Q HN 0.444 nan 8.270 nan 0.000 0.444 119 V N 2.988 122.881 119.914 -0.035 0.000 2.294 119 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 119 V C -2.379 173.700 176.094 -0.025 0.000 1.027 119 V CA -2.006 60.283 62.300 -0.018 0.000 0.823 119 V CB 0.666 32.477 31.823 -0.019 0.000 1.030 119 V HN -0.022 nan 8.190 nan 0.000 0.457 120 P HA 0.125 nan 4.420 nan 0.000 0.262 120 P C -2.361 175.016 177.300 0.128 0.000 1.199 120 P CA -0.576 62.576 63.100 0.085 0.000 0.763 120 P CB -0.112 31.699 31.700 0.185 0.000 0.790 121 P HA 0.046 nan 4.420 nan 0.000 0.271 121 P C 0.034 177.458 177.300 0.206 0.000 1.216 121 P CA 0.018 63.225 63.100 0.178 0.000 0.776 121 P CB 0.763 32.592 31.700 0.216 0.000 0.881 122 C N 1.231 120.615 119.300 0.139 0.000 2.674 122 C HA 0.165 4.625 4.460 -0.000 0.000 0.276 122 C C 0.963 175.994 174.990 0.069 0.000 1.300 122 C CA 0.561 59.645 59.018 0.111 0.000 1.732 122 C CB -0.680 27.115 27.740 0.093 0.000 2.076 122 C HN 0.598 nan 8.230 nan 0.000 0.548 123 Q N -0.741 119.103 119.800 0.073 0.000 2.451 123 Q HA 0.708 5.048 4.340 -0.000 0.000 0.281 123 Q C -1.346 174.696 176.000 0.070 0.000 1.099 123 Q CA -0.138 55.693 55.803 0.048 0.000 0.806 123 Q CB 2.587 31.367 28.738 0.070 0.000 1.419 123 Q HN 0.046 nan 8.270 nan 0.000 0.427 124 V N 0.604 120.544 119.914 0.043 0.000 2.638 124 V HA 0.811 4.931 4.120 -0.000 0.000 0.306 124 V C -0.221 175.930 176.094 0.095 0.000 1.052 124 V CA -0.787 61.577 62.300 0.107 0.000 0.885 124 V CB 2.038 33.896 31.823 0.059 0.000 0.999 124 V HN 0.814 nan 8.190 nan 0.000 0.424 125 G N 3.520 112.423 108.800 0.171 0.000 2.371 125 G HA2 0.717 4.677 3.960 -0.000 0.000 0.326 125 G HA3 0.717 4.677 3.960 -0.000 0.000 0.326 125 G C -1.238 173.636 174.900 -0.044 0.000 1.127 125 G CA -0.406 44.709 45.100 0.026 0.000 0.885 125 G HN 0.489 nan 8.290 nan 0.000 0.477 126 I N 1.331 121.565 120.570 -0.561 0.000 2.418 126 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 126 I C -1.007 174.656 176.117 -0.757 0.000 1.008 126 I CA -0.669 60.130 61.300 -0.836 0.000 1.104 126 I CB 1.768 39.023 38.000 -1.242 0.000 1.264 126 I HN 0.360 nan 8.210 nan 0.000 0.438 127 F N 7.957 127.657 119.950 -0.418 0.000 2.444 127 F HA 0.763 5.290 4.527 -0.000 0.000 0.342 127 F C -1.284 174.402 175.800 -0.189 0.000 1.121 127 F CA -1.112 56.817 58.000 -0.118 0.000 0.997 127 F CB 1.467 40.588 39.000 0.201 0.000 1.130 127 F HN 0.332 nan 8.300 nan 0.000 0.454 128 L N 6.314 127.021 121.223 -0.859 0.000 2.362 128 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 128 L C -1.685 174.688 176.870 -0.828 0.000 0.998 128 L CA -0.138 54.314 54.840 -0.646 0.000 0.820 128 L CB 1.589 43.443 42.059 -0.343 0.000 1.270 128 L HN 0.599 nan 8.230 nan 0.000 0.415 129 D N 2.762 122.848 120.400 -0.523 0.000 2.389 129 D HA 0.110 4.750 4.640 -0.000 0.000 0.256 129 D C 0.191 176.456 176.300 -0.059 0.000 1.239 129 D CA -0.255 53.532 54.000 -0.355 0.000 0.925 129 D CB 0.693 41.350 40.800 -0.238 0.000 1.145 129 D HN 0.569 nan 8.370 nan 0.000 0.542 130 Y N 3.187 123.407 120.300 -0.134 0.000 2.089 130 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 130 Y C 1.629 177.614 175.900 0.142 0.000 1.139 130 Y CA 1.973 60.075 58.100 0.002 0.000 1.123 130 Y CB 0.375 38.801 38.460 -0.057 0.000 0.980 130 Y HN 0.387 nan 8.280 nan 0.000 0.493 131 E N -0.092 120.286 120.200 0.296 0.000 2.150 131 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 131 E C 2.071 178.722 176.600 0.086 0.000 0.985 131 E CA 1.109 57.629 56.400 0.201 0.000 0.814 131 E CB -0.426 29.358 29.700 0.140 0.000 0.752 131 E HN 0.501 nan 8.360 nan 0.000 0.466 132 A N 0.301 123.153 122.820 0.052 0.000 2.209 132 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 132 A C 1.665 179.222 177.584 -0.045 0.000 1.158 132 A CA 0.755 52.800 52.037 0.013 0.000 0.742 132 A CB -0.788 18.228 19.000 0.027 0.000 0.790 132 A HN 0.282 nan 8.150 nan 0.000 0.472 133 G N -1.131 107.626 108.800 -0.071 0.000 2.338 133 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.296 133 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.296 133 G C -0.109 174.606 174.900 -0.309 0.000 1.040 133 G CA 0.821 45.721 45.100 -0.333 0.000 1.004 133 G HN 0.467 nan 8.290 nan 0.000 0.509 134 M N -0.809 118.755 119.600 -0.060 0.000 2.457 134 M HA 0.596 5.076 4.480 -0.000 0.000 0.300 134 M C -0.610 175.703 176.300 0.021 0.000 1.141 134 M CA -0.943 54.348 55.300 -0.014 0.000 0.901 134 M CB 3.112 35.728 32.600 0.028 0.000 1.687 134 M HN 0.321 nan 8.290 nan 0.000 0.449 135 V N 2.787 122.759 119.914 0.095 0.000 2.482 135 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 135 V C -1.115 175.056 176.094 0.129 0.000 1.026 135 V CA 0.049 62.388 62.300 0.065 0.000 0.856 135 V CB 1.818 33.667 31.823 0.043 0.000 1.001 135 V HN 0.886 nan 8.190 nan 0.000 0.424 136 S N 6.272 121.938 115.700 -0.056 0.000 2.607 136 S HA 0.849 5.319 4.470 -0.000 0.000 0.303 136 S C -1.137 173.219 174.600 -0.407 0.000 1.086 136 S CA -0.350 57.820 58.200 -0.050 0.000 0.995 136 S CB 1.719 64.960 63.200 0.069 0.000 1.084 136 S HN 0.625 nan 8.310 nan 0.000 0.507 137 F N 1.075 120.909 119.950 -0.194 0.000 2.540 137 F HA 0.566 5.093 4.527 -0.000 0.000 0.317 137 F C -0.927 174.577 175.800 -0.492 0.000 1.104 137 F CA -0.713 57.209 58.000 -0.131 0.000 0.913 137 F CB 1.263 40.315 39.000 0.086 0.000 1.170 137 F HN 0.453 nan 8.300 nan 0.000 0.450 138 Y N 1.016 121.475 120.300 0.264 0.000 2.425 138 Y HA 0.325 4.874 4.550 -0.000 0.000 0.344 138 Y C -0.111 175.890 175.900 0.169 0.000 0.969 138 Y CA -1.224 56.988 58.100 0.186 0.000 1.052 138 Y CB 1.580 40.133 38.460 0.156 0.000 1.215 138 Y HN 0.456 nan 8.280 nan 0.000 0.451 139 N N 3.111 121.967 118.700 0.260 0.000 2.602 139 N HA 0.121 4.861 4.740 -0.000 0.000 0.238 139 N C 0.360 175.983 175.510 0.187 0.000 1.084 139 N CA 0.117 53.278 53.050 0.185 0.000 0.952 139 N CB 0.403 38.957 38.487 0.111 0.000 1.244 139 N HN 0.743 nan 8.380 nan 0.000 0.512 140 I N 1.841 122.524 120.570 0.189 0.000 2.361 140 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 140 I C 1.971 178.173 176.117 0.141 0.000 1.133 140 I CA 1.209 62.610 61.300 0.168 0.000 1.413 140 I CB -0.237 37.855 38.000 0.154 0.000 1.073 140 I HN 0.477 nan 8.210 nan 0.000 0.424 141 T N -0.828 113.798 114.554 0.119 0.000 2.881 141 T HA -0.172 4.177 4.350 -0.000 0.000 0.270 141 T C 0.995 175.737 174.700 0.070 0.000 1.068 141 T CA 1.276 63.432 62.100 0.094 0.000 1.131 141 T CB -0.263 68.654 68.868 0.082 0.000 0.871 141 T HN 0.198 nan 8.240 nan 0.000 0.479 142 D N -0.024 120.418 120.400 0.070 0.000 2.590 142 D HA 0.168 4.808 4.640 -0.000 0.000 0.280 142 D C 0.102 176.466 176.300 0.106 0.000 1.197 142 D CA -0.685 53.319 54.000 0.008 0.000 0.967 142 D CB -0.898 39.907 40.800 0.008 0.000 0.987 142 D HN 0.449 nan 8.370 nan 0.000 0.508 143 H N 0.976 120.076 119.070 0.050 0.000 3.183 143 H HA -0.294 4.262 4.556 -0.000 0.000 0.281 143 H C 1.132 176.491 175.328 0.052 0.000 1.060 143 H CA 0.669 56.742 56.048 0.042 0.000 1.198 143 H CB -0.555 29.224 29.762 0.028 0.000 1.314 143 H HN 0.595 nan 8.280 nan 0.000 0.330 144 G N -0.120 108.804 108.800 0.207 0.000 2.138 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.193 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.193 144 G C 0.306 175.373 174.900 0.279 0.000 0.998 144 G CA 0.295 45.513 45.100 0.196 0.000 0.668 144 G HN 0.864 nan 8.290 nan 0.000 0.516 145 S N -0.316 115.514 115.700 0.217 0.000 2.568 145 S HA 0.527 4.997 4.470 -0.000 0.000 0.282 145 S C 0.534 175.254 174.600 0.200 0.000 1.338 145 S CA -0.198 58.112 58.200 0.183 0.000 1.045 145 S CB 2.126 65.387 63.200 0.101 0.000 0.873 145 S HN 1.404 nan 8.310 nan 0.000 0.516 146 L N 2.434 123.732 121.223 0.126 0.000 2.416 146 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 146 L C 0.634 177.473 176.870 -0.053 0.000 1.161 146 L CA 0.239 55.028 54.840 -0.086 0.000 0.845 146 L CB 0.108 42.107 42.059 -0.100 0.000 1.119 146 L HN 0.857 nan 8.230 nan 0.000 0.464 147 I N 3.966 124.497 120.570 -0.066 0.000 3.039 147 I HA 0.143 4.312 4.170 -0.000 0.000 0.270 147 I C -0.668 175.503 176.117 0.090 0.000 1.150 147 I CA -0.004 61.313 61.300 0.027 0.000 1.448 147 I CB 0.289 38.338 38.000 0.082 0.000 1.197 147 I HN 0.583 nan 8.210 nan 0.000 0.450 148 Y N -0.293 119.977 120.300 -0.049 0.000 2.457 148 Y HA 0.332 4.882 4.550 -0.000 0.000 0.322 148 Y C -1.209 174.724 175.900 0.054 0.000 1.218 148 Y CA -0.970 57.097 58.100 -0.056 0.000 1.116 148 Y CB 1.485 39.861 38.460 -0.140 0.000 1.335 148 Y HN -0.252 nan 8.280 nan 0.000 0.452 149 S N 5.829 121.067 115.700 -0.771 0.000 2.659 149 S HA 0.637 5.107 4.470 -0.000 0.000 0.312 149 S C -1.395 172.901 174.600 -0.507 0.000 1.114 149 S CA -0.423 57.546 58.200 -0.385 0.000 1.063 149 S CB 0.123 63.168 63.200 -0.259 0.000 0.996 149 S HN 0.434 nan 8.310 nan 0.000 0.478 150 F N 3.372 123.388 119.950 0.111 0.000 2.443 150 F HA 0.468 4.995 4.527 -0.000 0.000 0.353 150 F C 1.235 177.051 175.800 0.026 0.000 1.101 150 F CA 0.120 58.234 58.000 0.189 0.000 1.226 150 F CB 1.224 40.475 39.000 0.417 0.000 1.140 150 F HN 0.571 nan 8.300 nan 0.000 0.557 151 S N -0.225 115.562 115.700 0.145 0.000 2.697 151 S HA 0.562 5.032 4.470 -0.000 0.000 0.289 151 S C -1.058 173.537 174.600 -0.008 0.000 1.149 151 S CA -1.406 56.803 58.200 0.015 0.000 0.850 151 S CB 1.593 64.781 63.200 -0.020 0.000 1.151 151 S HN 0.589 nan 8.310 nan 0.000 0.491 152 E N -1.258 118.892 120.200 -0.084 0.000 2.246 152 E HA -0.198 4.151 4.350 -0.000 0.000 0.173 152 E C 0.017 176.511 176.600 -0.176 0.000 1.532 152 E CA 0.607 56.937 56.400 -0.116 0.000 0.672 152 E CB -2.772 26.901 29.700 -0.044 0.000 1.078 152 E HN 0.609 nan 8.360 nan 0.000 0.338 153 C N -0.060 118.969 119.300 -0.452 0.000 2.696 153 C HA 0.522 4.982 4.460 -0.000 0.000 0.264 153 C C 2.092 176.644 174.990 -0.730 0.000 1.288 153 C CA 0.337 58.939 59.018 -0.693 0.000 1.717 153 C CB -1.370 25.464 27.740 -1.510 0.000 1.893 153 C HN 1.044 nan 8.230 nan 0.000 0.577 154 A N 0.027 122.503 122.820 -0.574 0.000 2.574 154 A HA -0.256 4.064 4.320 -0.000 0.000 0.314 154 A C 0.549 177.907 177.584 -0.376 0.000 1.995 154 A CA 1.007 52.854 52.037 -0.317 0.000 1.012 154 A CB -2.198 16.729 19.000 -0.122 0.000 1.432 154 A HN 0.952 nan 8.150 nan 0.000 0.667 155 F N -1.224 118.605 119.950 -0.201 0.000 2.148 155 F HA -0.143 4.383 4.527 -0.000 0.000 0.506 155 F C 1.224 176.980 175.800 -0.073 0.000 1.272 155 F CA 1.008 58.804 58.000 -0.340 0.000 1.627 155 F CB -1.356 37.032 39.000 -1.021 0.000 2.597 155 F HN 1.386 nan 8.300 nan 0.000 0.725 156 T N 0.139 114.848 114.554 0.258 0.000 3.085 156 T HA 0.436 4.786 4.350 -0.000 0.000 0.241 156 T C 1.135 176.008 174.700 0.289 0.000 0.988 156 T CA 0.564 62.809 62.100 0.242 0.000 1.117 156 T CB 0.433 69.395 68.868 0.157 0.000 0.978 156 T HN 0.811 nan 8.240 nan 0.000 0.454 157 G N 2.452 111.403 108.800 0.251 0.000 2.671 157 G HA2 0.644 4.604 3.960 -0.000 0.000 0.275 157 G HA3 0.644 4.604 3.960 -0.000 0.000 0.275 157 G C -2.689 172.315 174.900 0.174 0.000 1.368 157 G CA -1.754 43.462 45.100 0.195 0.000 1.044 157 G HN 0.291 nan 8.290 nan 0.000 0.543 158 P HA 0.272 nan 4.420 nan 0.000 0.269 158 P C -0.801 176.438 177.300 -0.101 0.000 1.209 158 P CA 0.208 63.210 63.100 -0.163 0.000 0.776 158 P CB 1.078 32.718 31.700 -0.099 0.000 0.876 159 L N 2.866 123.999 121.223 -0.150 0.000 2.354 159 L HA 0.631 4.970 4.340 -0.000 0.000 0.264 159 L C 0.453 177.198 176.870 -0.209 0.000 1.008 159 L CA -0.973 53.810 54.840 -0.095 0.000 0.819 159 L CB 2.088 44.107 42.059 -0.067 0.000 1.339 159 L HN 0.208 nan 8.230 nan 0.000 0.420 160 R N 1.419 121.830 120.500 -0.149 0.000 2.686 160 R HA 0.501 4.841 4.340 -0.000 0.000 0.283 160 R C -2.799 173.489 176.300 -0.020 0.000 0.978 160 R CA -2.165 53.779 56.100 -0.262 0.000 0.897 160 R CB 2.139 32.303 30.300 -0.226 0.000 1.192 160 R HN 0.245 nan 8.270 nan 0.000 0.457 161 P HA 0.168 nan 4.420 nan 0.000 0.276 161 P C -0.815 176.393 177.300 -0.152 0.000 1.230 161 P CA -0.166 62.915 63.100 -0.032 0.000 0.776 161 P CB 0.478 31.989 31.700 -0.316 0.000 0.888 162 F N 4.217 123.911 119.950 -0.426 0.000 2.492 162 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 162 F C -1.276 174.096 175.800 -0.714 0.000 1.079 162 F CA -0.746 57.072 58.000 -0.302 0.000 0.967 162 F CB 1.073 40.111 39.000 0.062 0.000 1.169 162 F HN 0.172 nan 8.300 nan 0.000 0.472 163 F N 2.505 122.038 119.950 -0.695 0.000 2.628 163 F HA 0.527 5.054 4.527 -0.000 0.000 0.309 163 F C -0.517 174.874 175.800 -0.682 0.000 1.108 163 F CA -0.925 56.807 58.000 -0.446 0.000 0.971 163 F CB 1.942 40.850 39.000 -0.154 0.000 1.279 163 F HN 0.410 nan 8.300 nan 0.000 0.441 164 S N 2.473 118.079 115.700 -0.156 0.000 2.649 164 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 164 S C -2.527 172.119 174.600 0.077 0.000 1.176 164 S CA -1.226 56.899 58.200 -0.125 0.000 0.988 164 S CB 1.900 64.974 63.200 -0.209 0.000 1.071 164 S HN 0.352 nan 8.310 nan 0.000 0.478 165 P HA 0.194 nan 4.420 nan 0.000 0.239 165 P C 0.943 178.324 177.300 0.135 0.000 1.184 165 P CA 1.200 64.369 63.100 0.115 0.000 0.760 165 P CB -0.721 31.009 31.700 0.051 0.000 0.884 166 G N -0.098 108.744 108.800 0.069 0.000 2.814 166 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.677 166 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.677 166 G C -0.639 174.240 174.900 -0.034 0.000 1.429 166 G CA -0.853 44.281 45.100 0.057 0.000 0.868 166 G HN 0.063 nan 8.290 nan 0.000 0.553 167 F N -0.110 119.834 119.950 -0.011 0.000 2.399 167 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 167 F C 1.395 177.192 175.800 -0.004 0.000 1.202 167 F CA 0.209 58.193 58.000 -0.028 0.000 1.192 167 F CB 1.051 40.021 39.000 -0.049 0.000 1.256 167 F HN 0.465 nan 8.300 nan 0.000 0.558 168 N N 0.646 119.446 118.700 0.166 0.000 2.538 168 N HA 0.055 4.795 4.740 -0.000 0.000 0.291 168 N C -1.245 174.316 175.510 0.085 0.000 1.323 168 N CA -0.170 52.938 53.050 0.096 0.000 0.934 168 N CB -0.439 38.080 38.487 0.053 0.000 1.255 168 N HN 0.359 nan 8.380 nan 0.000 0.509 169 D N 0.161 120.623 120.400 0.104 0.000 2.531 169 D HA 0.120 4.760 4.640 -0.000 0.000 0.239 169 D C 1.261 177.586 176.300 0.042 0.000 1.144 169 D CA 1.437 55.473 54.000 0.060 0.000 0.869 169 D CB 0.719 41.554 40.800 0.060 0.000 1.160 169 D HN 0.548 nan 8.370 nan 0.000 0.484 170 G N 1.995 110.809 108.800 0.024 0.000 2.195 170 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 170 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 170 G C 1.080 175.991 174.900 0.019 0.000 0.984 170 G CA 0.243 45.351 45.100 0.015 0.000 0.633 170 G HN 1.240 nan 8.290 nan 0.000 0.525 171 G N -0.465 108.351 108.800 0.028 0.000 2.175 171 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 171 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 171 G C 0.588 175.508 174.900 0.034 0.000 0.979 171 G CA 1.503 46.621 45.100 0.029 0.000 0.663 171 G HN 1.124 nan 8.290 nan 0.000 0.533 172 K N -0.450 119.972 120.400 0.037 0.000 2.676 172 K HA 0.198 4.518 4.320 -0.000 0.000 0.205 172 K C 0.469 177.102 176.600 0.054 0.000 1.084 172 K CA -0.326 55.986 56.287 0.040 0.000 1.057 172 K CB 0.398 32.918 32.500 0.033 0.000 0.791 172 K HN 0.149 nan 8.250 nan 0.000 0.484 173 N N 1.304 120.041 118.700 0.061 0.000 2.389 173 N HA -0.023 4.717 4.740 -0.000 0.000 0.260 173 N C 0.791 176.346 175.510 0.075 0.000 1.191 173 N CA 0.167 53.266 53.050 0.081 0.000 0.885 173 N CB 0.525 39.067 38.487 0.091 0.000 1.162 173 N HN 0.111 nan 8.380 nan 0.000 0.512 174 T N -3.361 111.231 114.554 0.062 0.000 3.129 174 T HA 0.371 4.721 4.350 -0.000 0.000 0.251 174 T C 0.889 175.622 174.700 0.055 0.000 1.117 174 T CA -0.186 61.947 62.100 0.055 0.000 1.034 174 T CB 0.031 68.927 68.868 0.048 0.000 0.968 174 T HN 0.170 nan 8.240 nan 0.000 0.526 175 A N 3.093 125.951 122.820 0.064 0.000 2.386 175 A HA 0.592 4.912 4.320 -0.000 0.000 0.246 175 A C -2.111 175.506 177.584 0.055 0.000 1.089 175 A CA -1.250 50.822 52.037 0.058 0.000 0.790 175 A CB 0.012 19.053 19.000 0.067 0.000 1.042 175 A HN 0.420 nan 8.150 nan 0.000 0.497 176 P HA 0.497 nan 4.420 nan 0.000 0.287 176 P C -0.966 176.343 177.300 0.016 0.000 1.292 176 P CA -0.660 62.455 63.100 0.025 0.000 0.879 176 P CB 0.867 32.570 31.700 0.005 0.000 1.214 177 L N 0.622 121.846 121.223 0.002 0.000 2.416 177 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 177 L C 0.510 177.346 176.870 -0.056 0.000 1.161 177 L CA 0.464 55.288 54.840 -0.028 0.000 0.845 177 L CB -0.109 41.941 42.059 -0.015 0.000 1.119 177 L HN 0.325 nan 8.230 nan 0.000 0.464 178 T N 3.770 118.295 114.554 -0.049 0.000 2.879 178 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 178 T C -0.143 174.531 174.700 -0.043 0.000 0.993 178 T CA -0.614 61.454 62.100 -0.053 0.000 0.975 178 T CB 1.459 70.315 68.868 -0.021 0.000 0.981 178 T HN 0.270 nan 8.240 nan 0.000 0.439 179 L N 2.184 123.359 121.223 -0.080 0.000 2.416 179 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 179 L C 0.367 177.239 176.870 0.003 0.000 1.161 179 L CA -0.518 54.297 54.840 -0.041 0.000 0.845 179 L CB 0.334 42.313 42.059 -0.133 0.000 1.119 179 L HN 0.693 nan 8.230 nan 0.000 0.464 180 C N 4.136 123.467 119.300 0.052 0.000 2.463 180 C HA 0.247 4.707 4.460 -0.000 0.000 0.380 180 C C -0.637 174.405 174.990 0.087 0.000 1.264 180 C CA -0.732 58.326 59.018 0.066 0.000 2.161 180 C CB 0.787 28.576 27.740 0.081 0.000 2.515 180 C HN 0.685 nan 8.230 nan 0.000 0.565 181 P HA 0.010 nan 4.420 nan 0.000 0.221 181 P C 0.295 177.677 177.300 0.137 0.000 1.150 181 P CA 0.658 63.827 63.100 0.114 0.000 0.800 181 P CB -0.031 31.722 31.700 0.089 0.000 0.787 182 L N 0.000 121.302 121.223 0.131 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.933 54.840 0.155 0.000 0.813 182 L CB 0.000 42.182 42.059 0.206 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502