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 3n2n_1_D DATA FIRST_RESID 36 DATA SEQUENCE SMAcYGGFDL YFILDKSGSV LHHWNEIYYF VEQLAHKFIS PQLRMSFIVF DATA SEQUENCE STRGTTLMKL TEDREQIRQG LEELQKVLPG GDTYMHEGFE RASEQIYYEN DATA SEQUENCE RQGYRTASVI IALTDGELHE DLFFYSEREA NRSRDLGAIV YAVGVKDFNE DATA SEQUENCE TQLARIADSK DHVFPVNDGF QALQGIIHSI LKKSc 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.547 174.600 -0.089 0.000 1.055 36 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 36 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 37 M N 2.674 122.222 119.600 -0.086 0.000 2.595 37 M HA 0.231 4.705 4.480 -0.011 0.000 0.248 37 M C 1.006 177.217 176.300 -0.148 0.000 1.119 37 M CA 0.351 55.589 55.300 -0.103 0.000 1.079 37 M CB -0.248 32.312 32.600 -0.068 0.000 1.472 37 M HN 0.734 nan 8.290 nan 0.000 0.501 38 A N 1.065 123.790 122.820 -0.158 0.000 2.546 38 A HA 0.159 4.472 4.320 -0.011 0.000 0.243 38 A C 0.653 178.050 177.584 -0.311 0.000 1.063 38 A CA -0.651 51.280 52.037 -0.177 0.000 0.757 38 A CB -0.343 18.577 19.000 -0.133 0.000 0.991 38 A HN 0.668 nan 8.150 nan 0.000 0.503 39 c N 1.492 119.944 118.600 -0.247 0.000 2.705 39 c HA 0.530 5.093 4.570 -0.011 0.000 0.365 39 c C -0.036 173.861 174.090 -0.322 0.000 1.353 39 c CA -1.095 55.059 56.329 -0.292 0.000 2.339 39 c CB -1.010 41.426 42.510 -0.123 0.000 2.576 39 c HN 0.630 nan 8.230 nan 0.000 0.716 40 Y N 0.556 120.836 120.300 -0.033 0.000 2.326 40 Y HA 0.480 5.023 4.550 -0.011 0.000 0.337 40 Y C 1.364 177.277 175.900 0.021 0.000 1.023 40 Y CA 0.532 58.622 58.100 -0.016 0.000 1.143 40 Y CB 1.108 39.527 38.460 -0.067 0.000 1.183 40 Y HN 0.930 nan 8.280 nan 0.000 0.485 41 G N 1.716 110.649 108.800 0.222 0.000 2.572 41 G HA2 0.302 4.255 3.960 -0.011 0.000 0.216 41 G HA3 0.302 4.255 3.960 -0.011 0.000 0.216 41 G C 0.487 175.462 174.900 0.124 0.000 1.133 41 G CA 0.637 45.859 45.100 0.205 0.000 0.791 41 G HN 0.890 nan 8.290 nan 0.000 0.538 42 G N -1.365 107.519 108.800 0.141 0.000 2.690 42 G HA2 0.475 4.428 3.960 -0.011 0.000 0.293 42 G HA3 0.475 4.428 3.960 -0.011 0.000 0.293 42 G C -2.056 172.927 174.900 0.138 0.000 1.399 42 G CA -0.694 44.447 45.100 0.069 0.000 0.890 42 G HN 0.062 nan 8.290 nan 0.000 0.485 43 F N 1.947 121.834 119.950 -0.106 0.000 2.659 43 F HA 0.479 4.999 4.527 -0.012 0.000 0.342 43 F C -1.565 174.128 175.800 -0.179 0.000 1.168 43 F CA -2.084 55.817 58.000 -0.164 0.000 1.003 43 F CB 1.867 40.766 39.000 -0.168 0.000 1.267 43 F HN 0.237 nan 8.300 nan 0.000 0.463 44 D N 6.371 126.807 120.400 0.059 0.000 2.414 44 D HA 0.306 4.940 4.640 -0.011 0.000 0.232 44 D C -0.990 175.092 176.300 -0.364 0.000 1.070 44 D CA -0.178 53.670 54.000 -0.253 0.000 0.839 44 D CB 2.495 43.209 40.800 -0.144 0.000 1.079 44 D HN 0.407 nan 8.370 nan 0.000 0.521 45 L N 3.628 124.482 121.223 -0.616 0.000 2.280 45 L HA 0.346 4.680 4.340 -0.011 0.000 0.287 45 L C -1.588 174.938 176.870 -0.573 0.000 1.023 45 L CA -0.633 53.884 54.840 -0.539 0.000 0.819 45 L CB 0.433 42.099 42.059 -0.656 0.000 1.212 45 L HN 0.201 nan 8.230 nan 0.000 0.420 46 Y N 5.348 125.501 120.300 -0.244 0.000 2.369 46 Y HA 0.421 4.964 4.550 -0.011 0.000 0.337 46 Y C -0.519 175.281 175.900 -0.167 0.000 0.961 46 Y CA -0.427 57.594 58.100 -0.132 0.000 1.186 46 Y CB 0.652 39.069 38.460 -0.073 0.000 1.139 46 Y HN 0.400 nan 8.280 nan 0.000 0.494 47 F N 4.423 124.507 119.950 0.223 0.000 2.424 47 F HA 0.371 4.891 4.527 -0.012 0.000 0.356 47 F C 0.206 176.124 175.800 0.196 0.000 1.110 47 F CA -0.386 57.749 58.000 0.226 0.000 1.161 47 F CB 0.448 39.622 39.000 0.290 0.000 1.115 47 F HN 0.279 nan 8.300 nan 0.000 0.507 48 I N 5.950 126.685 120.570 0.275 0.000 2.330 48 I HA 0.273 4.436 4.170 -0.011 0.000 0.286 48 I C -0.834 175.504 176.117 0.368 0.000 1.025 48 I CA -0.372 61.067 61.300 0.231 0.000 1.197 48 I CB 0.814 38.758 38.000 -0.095 0.000 1.358 48 I HN 0.386 nan 8.210 nan 0.000 0.467 49 L N 5.360 126.796 121.223 0.354 0.000 2.298 49 L HA 0.384 4.717 4.340 -0.011 0.000 0.284 49 L C -0.025 176.732 176.870 -0.188 0.000 1.013 49 L CA -0.703 54.259 54.840 0.202 0.000 0.824 49 L CB 1.405 43.616 42.059 0.254 0.000 1.221 49 L HN 0.478 nan 8.230 nan 0.000 0.418 50 D N 4.030 124.179 120.400 -0.419 0.000 2.382 50 D HA 0.012 4.646 4.640 -0.011 0.000 0.259 50 D C 0.399 176.531 176.300 -0.279 0.000 1.224 50 D CA 0.143 53.579 54.000 -0.940 0.000 0.894 50 D CB 0.948 41.535 40.800 -0.355 0.000 1.127 50 D HN 0.607 nan 8.370 nan 0.000 0.487 51 K N 0.983 121.125 120.400 -0.430 0.000 2.646 51 K HA 0.190 4.504 4.320 -0.011 0.000 0.206 51 K C 0.321 176.763 176.600 -0.264 0.000 1.069 51 K CA -0.744 55.332 56.287 -0.350 0.000 1.067 51 K CB 0.204 32.348 32.500 -0.593 0.000 0.807 51 K HN 0.202 nan 8.250 nan 0.000 0.482 52 S N -0.644 114.943 115.700 -0.189 0.000 2.608 52 S HA 0.237 4.700 4.470 -0.011 0.000 0.261 52 S C 1.507 176.071 174.600 -0.061 0.000 1.314 52 S CA -0.190 57.959 58.200 -0.085 0.000 0.992 52 S CB 1.016 64.209 63.200 -0.011 0.000 0.935 52 S HN 0.303 nan 8.310 nan 0.000 0.564 53 G N 0.863 109.644 108.800 -0.031 0.000 2.469 53 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.220 53 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.220 53 G C 1.623 176.514 174.900 -0.015 0.000 1.136 53 G CA 1.118 46.200 45.100 -0.031 0.000 0.759 53 G HN 1.114 nan 8.290 nan 0.000 0.562 54 S N 0.283 115.993 115.700 0.015 0.000 2.447 54 S HA -0.061 4.403 4.470 -0.011 0.000 0.233 54 S C 1.953 176.593 174.600 0.067 0.000 1.006 54 S CA 1.353 59.578 58.200 0.042 0.000 0.957 54 S CB -0.272 62.954 63.200 0.044 0.000 0.773 54 S HN 0.804 nan 8.310 nan 0.000 0.507 55 V N -1.122 118.830 119.914 0.063 0.000 3.342 55 V HA 0.436 4.550 4.120 -0.011 0.000 0.322 55 V C 1.565 177.750 176.094 0.152 0.000 1.370 55 V CA -0.090 62.298 62.300 0.148 0.000 1.170 55 V CB -0.511 31.403 31.823 0.153 0.000 1.101 55 V HN 0.312 nan 8.190 nan 0.000 0.442 56 L N 1.120 122.343 121.223 0.000 0.000 2.051 56 L HA -0.161 4.172 4.340 -0.011 0.000 0.214 56 L C 2.372 179.153 176.870 -0.147 0.000 1.076 56 L CA 2.216 56.963 54.840 -0.156 0.000 0.758 56 L CB -0.806 41.038 42.059 -0.358 0.000 0.890 56 L HN 0.536 nan 8.230 nan 0.000 0.433 57 H N -2.439 116.696 119.070 0.109 0.000 2.529 57 H HA 0.175 4.724 4.556 -0.012 0.000 0.277 57 H C 0.614 175.791 175.328 -0.252 0.000 1.004 57 H CA 0.462 56.473 56.048 -0.060 0.000 1.167 57 H CB -0.023 29.664 29.762 -0.126 0.000 1.445 57 H HN 0.588 nan 8.280 nan 0.000 0.554 58 H N -2.096 117.086 119.070 0.187 0.000 3.078 58 H HA 0.002 4.552 4.556 -0.009 0.000 0.263 58 H C 1.713 177.137 175.328 0.160 0.000 1.177 58 H CA -0.416 55.724 56.048 0.153 0.000 1.128 58 H CB 0.366 30.205 29.762 0.128 0.000 1.623 58 H HN 0.325 nan 8.280 nan 0.000 0.592 59 W N 1.882 123.235 121.300 0.089 0.000 2.363 59 W HA -0.188 4.466 4.660 -0.011 0.000 0.296 59 W C 0.683 177.258 176.519 0.094 0.000 1.212 59 W CA 1.163 58.542 57.345 0.057 0.000 1.260 59 W CB 0.089 29.550 29.460 0.002 0.000 1.131 59 W HN 0.219 nan 8.180 nan 0.000 0.530 60 N N 0.923 119.653 118.700 0.051 0.000 2.104 60 N HA -0.219 4.514 4.740 -0.011 0.000 0.190 60 N C 1.485 176.987 175.510 -0.014 0.000 1.024 60 N CA 2.089 55.133 53.050 -0.009 0.000 0.853 60 N CB -0.788 37.709 38.487 0.017 0.000 1.008 60 N HN 0.423 nan 8.380 nan 0.000 0.424 61 E N 0.410 120.618 120.200 0.013 0.000 2.072 61 E HA -0.062 4.282 4.350 -0.011 0.000 0.191 61 E C 2.080 178.675 176.600 -0.008 0.000 0.985 61 E CA 0.603 57.036 56.400 0.056 0.000 0.801 61 E CB -0.041 29.726 29.700 0.111 0.000 0.750 61 E HN 0.353 nan 8.360 nan 0.000 0.452 62 I N 0.211 120.691 120.570 -0.150 0.000 2.202 62 I HA -0.282 3.882 4.170 -0.011 0.000 0.242 62 I C 2.440 178.290 176.117 -0.446 0.000 1.091 62 I CA 1.184 62.304 61.300 -0.300 0.000 1.368 62 I CB -0.322 37.439 38.000 -0.398 0.000 1.058 62 I HN 0.149 nan 8.210 nan 0.000 0.410 63 Y N 0.529 120.337 120.300 -0.820 0.000 2.145 63 Y HA -0.373 4.171 4.550 -0.011 0.000 0.286 63 Y C 2.607 178.310 175.900 -0.328 0.000 1.145 63 Y CA 1.747 59.425 58.100 -0.703 0.000 1.148 63 Y CB -0.528 37.506 38.460 -0.711 0.000 0.981 63 Y HN 0.136 nan 8.280 nan 0.000 0.507 64 Y N -0.081 119.974 120.300 -0.407 0.000 2.224 64 Y HA -0.262 4.281 4.550 -0.012 0.000 0.289 64 Y C 2.237 177.900 175.900 -0.394 0.000 1.146 64 Y CA 1.532 59.398 58.100 -0.391 0.000 1.182 64 Y CB -1.022 37.344 38.460 -0.156 0.000 0.983 64 Y HN 0.326 nan 8.280 nan 0.000 0.524 65 F N -0.452 119.274 119.950 -0.374 0.000 2.091 65 F HA -0.285 4.236 4.527 -0.009 0.000 0.299 65 F C 2.122 177.676 175.800 -0.410 0.000 1.103 65 F CA 2.191 60.000 58.000 -0.318 0.000 1.228 65 F CB -0.704 38.219 39.000 -0.128 0.000 0.984 65 F HN -0.133 nan 8.300 nan 0.000 0.477 66 V N 0.511 120.163 119.914 -0.437 0.000 2.307 66 V HA -0.292 3.822 4.120 -0.011 0.000 0.245 66 V C 2.402 177.984 176.094 -0.854 0.000 1.045 66 V CA 2.244 64.048 62.300 -0.825 0.000 1.024 66 V CB -0.834 30.355 31.823 -1.058 0.000 0.651 66 V HN 0.445 nan 8.190 nan 0.000 0.449 67 E N -0.137 119.483 120.200 -0.965 0.000 2.058 67 E HA -0.298 4.046 4.350 -0.011 0.000 0.194 67 E C 2.318 178.571 176.600 -0.579 0.000 0.997 67 E CA 1.786 57.708 56.400 -0.798 0.000 0.801 67 E CB -0.104 29.062 29.700 -0.890 0.000 0.746 67 E HN 0.652 nan 8.360 nan 0.000 0.450 68 Q N 0.074 119.412 119.800 -0.770 0.000 2.061 68 Q HA -0.168 4.165 4.340 -0.011 0.000 0.204 68 Q C 2.520 178.334 176.000 -0.310 0.000 0.984 68 Q CA 1.365 56.719 55.803 -0.749 0.000 0.846 68 Q CB -0.057 27.819 28.738 -1.437 0.000 0.902 68 Q HN 0.390 nan 8.270 nan 0.000 0.421 69 L N -0.181 120.909 121.223 -0.221 0.000 2.027 69 L HA -0.183 4.150 4.340 -0.011 0.000 0.206 69 L C 2.530 179.440 176.870 0.067 0.000 1.074 69 L CA 0.950 55.834 54.840 0.074 0.000 0.745 69 L CB -0.628 41.464 42.059 0.055 0.000 0.898 69 L HN 0.216 nan 8.230 nan 0.000 0.433 70 A N -0.641 122.097 122.820 -0.137 0.000 1.883 70 A HA -0.248 4.065 4.320 -0.011 0.000 0.217 70 A C 2.049 179.516 177.584 -0.195 0.000 1.186 70 A CA 1.664 53.602 52.037 -0.166 0.000 0.624 70 A CB -0.788 18.004 19.000 -0.346 0.000 0.822 70 A HN 0.458 nan 8.150 nan 0.000 0.444 71 H N -1.302 117.711 119.070 -0.095 0.000 2.535 71 H HA 0.028 4.577 4.556 -0.011 0.000 0.273 71 H C 1.925 177.167 175.328 -0.143 0.000 0.983 71 H CA 1.491 57.477 56.048 -0.102 0.000 1.238 71 H CB 0.108 29.794 29.762 -0.127 0.000 1.412 71 H HN 0.497 nan 8.280 nan 0.000 0.562 72 K N 0.765 121.090 120.400 -0.124 0.000 2.103 72 K HA -0.039 4.274 4.320 -0.011 0.000 0.204 72 K C -0.244 176.016 176.600 -0.567 0.000 1.052 72 K CA 0.715 56.764 56.287 -0.398 0.000 0.945 72 K CB 0.026 32.176 32.500 -0.583 0.000 0.722 72 K HN -0.032 nan 8.250 nan 0.000 0.443 73 F N 1.436 121.391 119.950 0.008 0.000 2.310 73 F HA 0.266 4.786 4.527 -0.012 0.000 0.365 73 F C 0.651 176.440 175.800 -0.019 0.000 1.080 73 F CA -0.945 57.054 58.000 -0.002 0.000 1.187 73 F CB 0.495 39.484 39.000 -0.018 0.000 1.465 73 F HN -0.064 nan 8.300 nan 0.000 0.496 74 I N -1.777 118.859 120.570 0.110 0.000 3.793 74 I HA 0.202 4.366 4.170 -0.011 0.000 0.315 74 I C 0.907 177.058 176.117 0.057 0.000 1.275 74 I CA 0.009 61.350 61.300 0.069 0.000 1.214 74 I CB 0.040 38.073 38.000 0.055 0.000 1.018 74 I HN 0.343 nan 8.210 nan 0.000 0.439 75 S N 2.561 118.309 115.700 0.079 0.000 2.533 75 S HA 0.247 4.710 4.470 -0.011 0.000 0.282 75 S C -1.297 173.312 174.600 0.015 0.000 1.304 75 S CA -0.949 57.282 58.200 0.053 0.000 1.063 75 S CB 0.633 63.879 63.200 0.076 0.000 0.881 75 S HN 0.110 nan 8.310 nan 0.000 0.493 76 P HA -0.065 nan 4.420 nan 0.000 0.229 76 P C 0.895 178.176 177.300 -0.032 0.000 1.150 76 P CA 0.889 63.975 63.100 -0.023 0.000 0.765 76 P CB 0.059 31.749 31.700 -0.017 0.000 0.783 77 Q N -1.201 118.594 119.800 -0.008 0.000 2.230 77 Q HA -0.048 4.285 4.340 -0.011 0.000 0.202 77 Q C 0.556 176.552 176.000 -0.007 0.000 0.963 77 Q CA 0.431 56.239 55.803 0.008 0.000 0.866 77 Q CB -0.187 28.579 28.738 0.047 0.000 0.931 77 Q HN 0.228 nan 8.270 nan 0.000 0.452 78 L N 1.309 122.489 121.223 -0.072 0.000 2.264 78 L HA 0.259 4.593 4.340 -0.011 0.000 0.289 78 L C -0.744 175.972 176.870 -0.256 0.000 1.044 78 L CA -0.054 54.631 54.840 -0.258 0.000 0.807 78 L CB 0.870 42.725 42.059 -0.339 0.000 1.192 78 L HN -0.143 nan 8.230 nan 0.000 0.425 79 R N 6.494 126.806 120.500 -0.313 0.000 2.540 79 R HA 0.751 5.084 4.340 -0.011 0.000 0.287 79 R C -0.589 175.476 176.300 -0.392 0.000 0.980 79 R CA -0.664 55.261 56.100 -0.291 0.000 0.966 79 R CB 1.738 31.893 30.300 -0.242 0.000 1.106 79 R HN 0.804 nan 8.270 nan 0.000 0.480 80 M N -1.181 118.205 119.600 -0.355 0.000 2.593 80 M HA 0.535 5.008 4.480 -0.011 0.000 0.290 80 M C -1.124 174.913 176.300 -0.438 0.000 1.244 80 M CA -0.774 54.301 55.300 -0.375 0.000 0.857 80 M CB 2.507 35.011 32.600 -0.160 0.000 1.738 80 M HN 0.408 nan 8.290 nan 0.000 0.461 81 S N 1.131 116.616 115.700 -0.358 0.000 2.538 81 S HA 0.830 5.294 4.470 -0.011 0.000 0.288 81 S C -1.839 172.787 174.600 0.043 0.000 1.108 81 S CA -0.533 57.520 58.200 -0.244 0.000 0.971 81 S CB 1.120 64.274 63.200 -0.076 0.000 1.041 81 S HN 0.525 nan 8.310 nan 0.000 0.483 82 F N 4.101 124.139 119.950 0.147 0.000 2.388 82 F HA 0.589 5.109 4.527 -0.011 0.000 0.358 82 F C 0.079 175.979 175.800 0.166 0.000 1.122 82 F CA -1.339 56.767 58.000 0.178 0.000 1.056 82 F CB 0.795 39.861 39.000 0.110 0.000 1.155 82 F HN 0.371 nan 8.300 nan 0.000 0.461 83 I N 4.262 125.065 120.570 0.389 0.000 2.433 83 I HA 0.561 4.724 4.170 -0.011 0.000 0.292 83 I C -0.547 175.742 176.117 0.286 0.000 1.001 83 I CA -1.156 60.310 61.300 0.277 0.000 1.119 83 I CB 1.975 40.105 38.000 0.216 0.000 1.289 83 I HN 0.381 nan 8.210 nan 0.000 0.438 84 V N 3.601 123.655 119.914 0.232 0.000 2.769 84 V HA 0.762 4.876 4.120 -0.011 0.000 0.312 84 V C -0.868 175.359 176.094 0.221 0.000 1.058 84 V CA -0.713 61.695 62.300 0.181 0.000 0.952 84 V CB 1.674 33.548 31.823 0.086 0.000 1.019 84 V HN 0.644 nan 8.190 nan 0.000 0.445 85 F N 1.853 121.842 119.950 0.064 0.000 2.608 85 F HA 0.936 5.455 4.527 -0.013 0.000 0.309 85 F C 0.032 175.851 175.800 0.031 0.000 1.103 85 F CA 0.234 58.257 58.000 0.038 0.000 0.954 85 F CB 1.430 40.459 39.000 0.048 0.000 1.267 85 F HN 0.827 nan 8.300 nan 0.000 0.444 86 S N 0.663 116.450 115.700 0.146 0.000 4.055 86 S HA 0.205 4.669 4.470 -0.011 0.000 0.180 86 S C 0.953 175.667 174.600 0.190 0.000 1.191 86 S CA 0.435 58.705 58.200 0.117 0.000 1.195 86 S CB 0.226 63.407 63.200 -0.031 0.000 1.932 86 S HN 0.594 nan 8.310 nan 0.000 0.781 87 T N 2.503 117.088 114.554 0.053 0.000 2.759 87 T HA 0.136 4.479 4.350 -0.011 0.000 0.269 87 T C 0.712 175.280 174.700 -0.220 0.000 1.042 87 T CA 1.277 63.328 62.100 -0.083 0.000 1.140 87 T CB -0.330 68.479 68.868 -0.098 0.000 0.864 87 T HN 0.359 nan 8.240 nan 0.000 0.455 88 R N -0.536 119.918 120.500 -0.077 0.000 2.867 88 R HA 0.590 4.924 4.340 -0.011 0.000 0.268 88 R C -0.320 176.010 176.300 0.049 0.000 1.014 88 R CA -0.866 55.196 56.100 -0.064 0.000 0.946 88 R CB 1.773 32.027 30.300 -0.076 0.000 1.208 88 R HN 0.206 nan 8.270 nan 0.000 0.477 89 G N 0.354 109.177 108.800 0.038 0.000 2.343 89 G HA2 0.512 4.465 3.960 -0.011 0.000 0.319 89 G HA3 0.512 4.465 3.960 -0.011 0.000 0.319 89 G C -0.844 174.094 174.900 0.064 0.000 1.126 89 G CA -0.128 45.028 45.100 0.094 0.000 0.889 89 G HN 0.365 nan 8.290 nan 0.000 0.457 90 T N 0.720 115.328 114.554 0.091 0.000 2.952 90 T HA 0.391 4.734 4.350 -0.011 0.000 0.305 90 T C -0.182 174.575 174.700 0.097 0.000 1.064 90 T CA -0.471 61.670 62.100 0.069 0.000 1.008 90 T CB 1.770 70.666 68.868 0.047 0.000 1.078 90 T HN 0.369 nan 8.240 nan 0.000 0.459 91 T N 3.378 117.982 114.554 0.083 0.000 2.738 91 T HA 0.195 4.539 4.350 -0.011 0.000 0.294 91 T C 1.498 176.257 174.700 0.098 0.000 0.914 91 T CA -0.355 61.806 62.100 0.102 0.000 1.052 91 T CB 0.266 69.183 68.868 0.081 0.000 0.897 91 T HN 0.513 nan 8.240 nan 0.000 0.522 92 L N 3.589 124.897 121.223 0.141 0.000 2.109 92 L HA 0.360 4.694 4.340 -0.011 0.000 0.207 92 L C 0.774 177.725 176.870 0.135 0.000 1.086 92 L CA 1.082 56.009 54.840 0.144 0.000 0.760 92 L CB 0.124 42.300 42.059 0.195 0.000 0.910 92 L HN 0.547 nan 8.230 nan 0.000 0.437 93 M N 0.844 120.524 119.600 0.132 0.000 2.213 93 M HA 0.320 4.793 4.480 -0.011 0.000 0.286 93 M C -1.230 175.046 176.300 -0.040 0.000 1.008 93 M CA -0.769 54.543 55.300 0.019 0.000 0.937 93 M CB 1.325 33.889 32.600 -0.061 0.000 1.600 93 M HN -0.163 nan 8.290 nan 0.000 0.450 94 K N 2.840 123.217 120.400 -0.039 0.000 2.258 94 K HA 0.190 4.503 4.320 -0.011 0.000 0.264 94 K C -0.368 176.171 176.600 -0.101 0.000 1.007 94 K CA -0.568 55.696 56.287 -0.039 0.000 0.941 94 K CB 0.677 33.155 32.500 -0.036 0.000 0.966 94 K HN 0.744 nan 8.250 nan 0.000 0.480 95 L N 1.697 122.869 121.223 -0.084 0.000 2.667 95 L HA -0.085 4.248 4.340 -0.011 0.000 0.278 95 L C 0.182 176.962 176.870 -0.150 0.000 1.217 95 L CA 1.516 56.255 54.840 -0.168 0.000 0.935 95 L CB -0.126 41.857 42.059 -0.127 0.000 1.193 95 L HN 0.686 nan 8.230 nan 0.000 0.493 96 T N 2.938 117.371 114.554 -0.201 0.000 2.932 96 T HA 0.353 4.697 4.350 -0.011 0.000 0.318 96 T C 0.368 174.969 174.700 -0.166 0.000 1.265 96 T CA 0.027 62.033 62.100 -0.156 0.000 1.036 96 T CB 1.167 69.954 68.868 -0.136 0.000 1.209 96 T HN 0.802 nan 8.240 nan 0.000 0.484 97 E N 1.563 121.691 120.200 -0.121 0.000 2.474 97 E HA 0.150 4.494 4.350 -0.011 0.000 0.194 97 E C -0.051 176.503 176.600 -0.077 0.000 1.041 97 E CA -0.225 56.112 56.400 -0.105 0.000 0.874 97 E CB 0.217 29.867 29.700 -0.084 0.000 0.914 97 E HN 0.506 nan 8.360 nan 0.000 0.498 98 D N 0.664 121.021 120.400 -0.073 0.000 2.339 98 D HA 0.072 4.705 4.640 -0.011 0.000 0.256 98 D C 0.654 176.930 176.300 -0.040 0.000 1.214 98 D CA -0.236 53.736 54.000 -0.047 0.000 0.877 98 D CB 0.849 41.626 40.800 -0.039 0.000 1.111 98 D HN -0.116 nan 8.370 nan 0.000 0.478 99 R N 2.081 122.571 120.500 -0.018 0.000 2.189 99 R HA -0.025 4.308 4.340 -0.011 0.000 0.223 99 R C 1.500 177.814 176.300 0.024 0.000 1.092 99 R CA 0.795 56.897 56.100 0.003 0.000 0.989 99 R CB 0.034 30.347 30.300 0.022 0.000 0.876 99 R HN 0.514 nan 8.270 nan 0.000 0.457 100 E N 0.335 120.545 120.200 0.016 0.000 2.107 100 E HA -0.146 4.197 4.350 -0.011 0.000 0.191 100 E C 1.803 178.418 176.600 0.026 0.000 0.982 100 E CA 0.950 57.366 56.400 0.026 0.000 0.809 100 E CB 0.057 29.767 29.700 0.017 0.000 0.756 100 E HN 0.470 nan 8.360 nan 0.000 0.459 101 Q N 0.172 119.974 119.800 0.003 0.000 2.084 101 Q HA -0.086 4.248 4.340 -0.011 0.000 0.202 101 Q C 2.361 178.363 176.000 0.004 0.000 0.978 101 Q CA 0.934 56.733 55.803 -0.005 0.000 0.844 101 Q CB -0.095 28.619 28.738 -0.040 0.000 0.898 101 Q HN 0.288 nan 8.270 nan 0.000 0.426 102 I N 0.291 120.852 120.570 -0.014 0.000 2.226 102 I HA -0.286 3.878 4.170 -0.011 0.000 0.245 102 I C 2.650 178.850 176.117 0.139 0.000 1.100 102 I CA 0.990 62.297 61.300 0.013 0.000 1.374 102 I CB -0.250 37.725 38.000 -0.041 0.000 1.057 102 I HN 0.160 nan 8.210 nan 0.000 0.413 103 R N 0.919 121.487 120.500 0.114 0.000 2.073 103 R HA -0.220 4.114 4.340 -0.011 0.000 0.234 103 R C 2.289 178.677 176.300 0.146 0.000 1.134 103 R CA 1.756 57.947 56.100 0.153 0.000 0.952 103 R CB -0.172 30.204 30.300 0.126 0.000 0.850 103 R HN 0.417 nan 8.270 nan 0.000 0.433 104 Q N -0.847 119.020 119.800 0.112 0.000 2.084 104 Q HA -0.102 4.231 4.340 -0.011 0.000 0.202 104 Q C 2.095 178.181 176.000 0.145 0.000 0.978 104 Q CA 1.431 57.295 55.803 0.102 0.000 0.844 104 Q CB -0.215 28.564 28.738 0.068 0.000 0.898 104 Q HN 0.566 nan 8.270 nan 0.000 0.426 105 G N 1.041 109.965 108.800 0.207 0.000 2.446 105 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.217 105 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.217 105 G C 1.394 176.492 174.900 0.330 0.000 1.168 105 G CA 0.631 45.947 45.100 0.360 0.000 0.771 105 G HN 0.181 nan 8.290 nan 0.000 0.551 106 L N 0.043 121.439 121.223 0.287 0.000 2.083 106 L HA -0.047 4.287 4.340 -0.011 0.000 0.209 106 L C 2.890 179.881 176.870 0.202 0.000 1.083 106 L CA 1.214 56.151 54.840 0.161 0.000 0.752 106 L CB -0.380 41.762 42.059 0.139 0.000 0.899 106 L HN 0.289 nan 8.230 nan 0.000 0.433 107 E N -0.058 120.233 120.200 0.152 0.000 2.110 107 E HA -0.228 4.116 4.350 -0.011 0.000 0.193 107 E C 2.053 178.685 176.600 0.053 0.000 0.988 107 E CA 1.081 57.531 56.400 0.083 0.000 0.804 107 E CB -0.006 29.738 29.700 0.072 0.000 0.745 107 E HN 0.531 nan 8.360 nan 0.000 0.458 108 E N 0.641 120.892 120.200 0.086 0.000 2.106 108 E HA -0.152 4.192 4.350 -0.011 0.000 0.192 108 E C 2.126 178.774 176.600 0.079 0.000 0.984 108 E CA 0.667 57.110 56.400 0.073 0.000 0.806 108 E CB -0.032 29.727 29.700 0.098 0.000 0.750 108 E HN 0.235 nan 8.360 nan 0.000 0.458 109 L N 0.853 122.153 121.223 0.129 0.000 2.131 109 L HA -0.225 4.109 4.340 -0.011 0.000 0.210 109 L C 2.386 179.360 176.870 0.173 0.000 1.092 109 L CA 1.088 56.073 54.840 0.242 0.000 0.759 109 L CB -0.317 41.906 42.059 0.273 0.000 0.903 109 L HN 0.154 nan 8.230 nan 0.000 0.435 110 Q N -0.008 119.718 119.800 -0.124 0.000 2.226 110 Q HA -0.193 4.141 4.340 -0.011 0.000 0.204 110 Q C 1.834 177.780 176.000 -0.089 0.000 0.975 110 Q CA 1.210 56.826 55.803 -0.311 0.000 0.866 110 Q CB 0.035 28.581 28.738 -0.320 0.000 0.915 110 Q HN 0.460 nan 8.270 nan 0.000 0.440 111 K N -0.053 120.319 120.400 -0.046 0.000 2.426 111 K HA 0.104 4.417 4.320 -0.011 0.000 0.193 111 K C 0.008 176.537 176.600 -0.118 0.000 1.028 111 K CA -0.127 56.121 56.287 -0.064 0.000 1.047 111 K CB 0.626 33.098 32.500 -0.048 0.000 0.821 111 K HN -0.048 nan 8.250 nan 0.000 0.513 112 V N 2.812 122.629 119.914 -0.162 0.000 2.617 112 V HA -0.099 4.014 4.120 -0.011 0.000 0.304 112 V C 0.069 175.848 176.094 -0.524 0.000 1.040 112 V CA 0.358 62.398 62.300 -0.434 0.000 1.149 112 V CB 0.538 31.860 31.823 -0.836 0.000 0.914 112 V HN 0.192 nan 8.190 nan 0.000 0.487 113 L N 8.707 129.679 121.223 -0.418 0.000 2.294 113 L HA 0.538 4.872 4.340 -0.011 0.000 0.283 113 L C -2.229 174.421 176.870 -0.368 0.000 1.015 113 L CA -1.916 52.724 54.840 -0.333 0.000 0.831 113 L CB 1.425 43.365 42.059 -0.197 0.000 1.217 113 L HN 0.491 nan 8.230 nan 0.000 0.420 114 P HA 0.454 nan 4.420 nan 0.000 0.266 114 P C -0.311 176.876 177.300 -0.189 0.000 1.195 114 P CA 0.016 62.936 63.100 -0.300 0.000 0.768 114 P CB 0.823 32.404 31.700 -0.199 0.000 0.838 115 G N 0.036 108.744 108.800 -0.154 0.000 2.377 115 G HA2 0.558 4.512 3.960 -0.011 0.000 0.297 115 G HA3 0.558 4.512 3.960 -0.011 0.000 0.297 115 G C -0.594 174.268 174.900 -0.064 0.000 1.547 115 G CA 0.399 45.443 45.100 -0.094 0.000 0.833 115 G HN 0.799 nan 8.290 nan 0.000 0.583 116 G N -0.158 108.630 108.800 -0.021 0.000 2.660 116 G HA2 0.163 4.116 3.960 -0.011 0.000 0.247 116 G HA3 0.163 4.116 3.960 -0.011 0.000 0.247 116 G C -0.368 174.572 174.900 0.067 0.000 1.328 116 G CA 0.106 45.215 45.100 0.015 0.000 0.884 116 G HN 0.905 nan 8.290 nan 0.000 0.531 117 D N -0.651 119.828 120.400 0.131 0.000 2.440 117 D HA 0.502 5.136 4.640 -0.011 0.000 0.269 117 D C 0.443 176.901 176.300 0.265 0.000 1.249 117 D CA 0.548 54.691 54.000 0.240 0.000 1.055 117 D CB 0.414 41.477 40.800 0.438 0.000 1.104 117 D HN 0.398 nan 8.370 nan 0.000 0.561 118 T N 0.844 115.571 114.554 0.289 0.000 3.390 118 T HA 0.162 4.505 4.350 -0.011 0.000 0.351 118 T C -0.519 174.350 174.700 0.281 0.000 1.759 118 T CA -0.378 61.899 62.100 0.294 0.000 1.561 118 T CB -0.553 68.393 68.868 0.130 0.000 1.011 118 T HN 0.183 nan 8.240 nan 0.000 0.689 119 Y N 2.319 122.735 120.300 0.193 0.000 2.767 119 Y HA 0.311 4.856 4.550 -0.009 0.000 0.354 119 Y C 1.570 177.355 175.900 -0.192 0.000 1.292 119 Y CA -0.997 57.131 58.100 0.047 0.000 1.749 119 Y CB -0.094 38.353 38.460 -0.020 0.000 1.841 119 Y HN 0.521 nan 8.280 nan 0.000 0.454 120 M N 0.685 120.126 119.600 -0.266 0.000 2.202 120 M HA -0.240 4.233 4.480 -0.011 0.000 0.262 120 M C 2.598 178.678 176.300 -0.366 0.000 1.063 120 M CA 1.751 56.504 55.300 -0.912 0.000 1.097 120 M CB -0.185 31.984 32.600 -0.719 0.000 1.382 120 M HN 0.743 nan 8.290 nan 0.000 0.413 121 H N -0.863 118.147 119.070 -0.100 0.000 2.390 121 H HA -0.181 4.368 4.556 -0.012 0.000 0.298 121 H C 1.343 176.710 175.328 0.065 0.000 1.106 121 H CA 1.878 57.935 56.048 0.016 0.000 1.297 121 H CB -0.874 28.918 29.762 0.050 0.000 1.375 121 H HN 0.563 nan 8.280 nan 0.000 0.509 122 E N 0.711 120.620 120.200 -0.485 0.000 2.150 122 E HA -0.068 4.276 4.350 -0.011 0.000 0.193 122 E C 2.598 179.156 176.600 -0.071 0.000 0.985 122 E CA 0.649 56.904 56.400 -0.242 0.000 0.814 122 E CB -0.179 29.373 29.700 -0.247 0.000 0.752 122 E HN 0.698 nan 8.360 nan 0.000 0.466 123 G N 0.615 109.349 108.800 -0.110 0.000 2.418 123 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.217 123 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.217 123 G C 1.267 176.101 174.900 -0.110 0.000 1.158 123 G CA 0.408 45.467 45.100 -0.068 0.000 0.771 123 G HN 0.151 nan 8.290 nan 0.000 0.545 124 F N 1.026 120.909 119.950 -0.113 0.000 2.186 124 F HA 0.068 4.588 4.527 -0.012 0.000 0.299 124 F C 2.756 178.525 175.800 -0.053 0.000 1.090 124 F CA 1.357 59.313 58.000 -0.072 0.000 1.307 124 F CB -0.031 38.923 39.000 -0.075 0.000 1.019 124 F HN 0.187 nan 8.300 nan 0.000 0.489 125 E N -0.114 120.163 120.200 0.128 0.000 2.085 125 E HA -0.209 4.134 4.350 -0.011 0.000 0.194 125 E C 2.321 178.939 176.600 0.030 0.000 0.994 125 E CA 0.856 57.297 56.400 0.069 0.000 0.801 125 E CB -0.092 29.644 29.700 0.059 0.000 0.743 125 E HN 0.234 nan 8.360 nan 0.000 0.453 126 R N 0.292 120.804 120.500 0.021 0.000 2.096 126 R HA -0.080 4.253 4.340 -0.011 0.000 0.235 126 R C 2.138 178.441 176.300 0.003 0.000 1.127 126 R CA 1.171 57.286 56.100 0.025 0.000 0.968 126 R CB -0.744 29.584 30.300 0.048 0.000 0.861 126 R HN 0.168 nan 8.270 nan 0.000 0.440 127 A N 0.565 123.346 122.820 -0.065 0.000 1.854 127 A HA -0.083 4.231 4.320 -0.011 0.000 0.214 127 A C 2.415 179.845 177.584 -0.257 0.000 1.192 127 A CA 1.604 53.498 52.037 -0.238 0.000 0.611 127 A CB -0.549 18.249 19.000 -0.336 0.000 0.832 127 A HN 0.254 nan 8.150 nan 0.000 0.442 128 S N -0.170 115.468 115.700 -0.103 0.000 2.383 128 S HA -0.193 4.270 4.470 -0.011 0.000 0.229 128 S C 1.832 176.451 174.600 0.031 0.000 1.030 128 S CA 1.693 59.873 58.200 -0.034 0.000 1.002 128 S CB -0.325 62.886 63.200 0.019 0.000 0.829 128 S HN 0.686 nan 8.310 nan 0.000 0.467 129 E N 0.954 121.177 120.200 0.038 0.000 2.077 129 E HA -0.181 4.163 4.350 -0.011 0.000 0.193 129 E C 2.404 179.108 176.600 0.173 0.000 0.989 129 E CA 1.147 57.605 56.400 0.097 0.000 0.800 129 E CB -0.114 29.622 29.700 0.061 0.000 0.746 129 E HN 0.574 nan 8.360 nan 0.000 0.452 130 Q N 0.144 120.019 119.800 0.124 0.000 2.079 130 Q HA -0.113 4.221 4.340 -0.011 0.000 0.200 130 Q C 2.334 178.484 176.000 0.250 0.000 0.974 130 Q CA 0.970 56.900 55.803 0.213 0.000 0.840 130 Q CB -0.074 28.834 28.738 0.283 0.000 0.898 130 Q HN 0.347 nan 8.270 nan 0.000 0.430 131 I N -0.031 120.587 120.570 0.080 0.000 2.226 131 I HA -0.308 3.856 4.170 -0.011 0.000 0.245 131 I C 2.338 178.543 176.117 0.146 0.000 1.100 131 I CA 1.317 62.666 61.300 0.082 0.000 1.374 131 I CB -0.378 37.579 38.000 -0.072 0.000 1.057 131 I HN 0.193 nan 8.210 nan 0.000 0.413 132 Y N 0.905 121.241 120.300 0.060 0.000 2.128 132 Y HA -0.392 4.152 4.550 -0.011 0.000 0.284 132 Y C 2.633 178.587 175.900 0.091 0.000 1.154 132 Y CA 1.943 60.082 58.100 0.065 0.000 1.149 132 Y CB -0.742 37.755 38.460 0.060 0.000 0.976 132 Y HN 0.238 nan 8.280 nan 0.000 0.505 133 Y N 1.128 121.463 120.300 0.058 0.000 2.128 133 Y HA -0.218 4.325 4.550 -0.011 0.000 0.284 133 Y C 2.222 178.097 175.900 -0.041 0.000 1.154 133 Y CA 2.197 60.285 58.100 -0.020 0.000 1.149 133 Y CB -0.408 38.099 38.460 0.079 0.000 0.976 133 Y HN 0.131 nan 8.280 nan 0.000 0.505 134 E N 0.443 120.623 120.200 -0.034 0.000 2.110 134 E HA -0.187 4.156 4.350 -0.011 0.000 0.193 134 E C 1.825 178.348 176.600 -0.129 0.000 0.988 134 E CA 1.065 57.411 56.400 -0.091 0.000 0.804 134 E CB -0.525 29.256 29.700 0.135 0.000 0.745 134 E HN 0.558 nan 8.360 nan 0.000 0.458 135 N N 1.147 119.782 118.700 -0.108 0.000 2.094 135 N HA -0.158 4.576 4.740 -0.011 0.000 0.191 135 N C 1.663 177.064 175.510 -0.182 0.000 1.023 135 N CA 0.884 53.867 53.050 -0.111 0.000 0.857 135 N CB -0.336 38.084 38.487 -0.110 0.000 1.013 135 N HN 0.191 nan 8.380 nan 0.000 0.426 136 R N 0.430 120.740 120.500 -0.316 0.000 2.293 136 R HA -0.018 4.316 4.340 -0.011 0.000 0.219 136 R C 1.349 177.514 176.300 -0.225 0.000 1.091 136 R CA 0.634 56.552 56.100 -0.303 0.000 1.004 136 R CB 0.015 30.085 30.300 -0.384 0.000 0.865 136 R HN 0.332 nan 8.270 nan 0.000 0.469 137 Q N -0.713 118.967 119.800 -0.201 0.000 2.311 137 Q HA 0.038 4.372 4.340 -0.011 0.000 0.203 137 Q C 1.408 177.385 176.000 -0.040 0.000 0.954 137 Q CA 1.110 56.874 55.803 -0.066 0.000 0.885 137 Q CB 0.290 29.059 28.738 0.053 0.000 0.963 137 Q HN 0.529 nan 8.270 nan 0.000 0.471 138 G N 0.029 108.796 108.800 -0.055 0.000 2.141 138 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.242 138 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.242 138 G C -0.383 174.430 174.900 -0.146 0.000 0.982 138 G CA -0.017 45.015 45.100 -0.113 0.000 0.662 138 G HN 0.285 nan 8.290 nan 0.000 0.527 139 Y N -0.113 120.171 120.300 -0.027 0.000 2.301 139 Y HA 0.510 5.053 4.550 -0.011 0.000 0.325 139 Y C 1.196 177.112 175.900 0.027 0.000 1.203 139 Y CA -0.517 57.585 58.100 0.003 0.000 1.255 139 Y CB 0.721 39.187 38.460 0.011 0.000 1.232 139 Y HN 0.186 nan 8.280 nan 0.000 0.501 140 R N 2.332 122.954 120.500 0.203 0.000 2.248 140 R HA 0.219 4.552 4.340 -0.011 0.000 0.337 140 R C -0.970 175.484 176.300 0.258 0.000 1.085 140 R CA -0.085 56.126 56.100 0.185 0.000 0.934 140 R CB -0.142 30.237 30.300 0.131 0.000 1.034 140 R HN 0.813 nan 8.270 nan 0.000 0.465 141 T N 1.000 115.684 114.554 0.218 0.000 2.863 141 T HA 0.563 4.906 4.350 -0.011 0.000 0.285 141 T C -0.184 174.531 174.700 0.025 0.000 1.009 141 T CA -0.965 61.227 62.100 0.153 0.000 0.989 141 T CB 1.948 70.891 68.868 0.125 0.000 1.004 141 T HN 0.534 nan 8.240 nan 0.000 0.455 142 A N 2.697 125.349 122.820 -0.280 0.000 2.437 142 A HA 0.551 4.865 4.320 -0.011 0.000 0.303 142 A C 0.484 178.052 177.584 -0.027 0.000 1.324 142 A CA -0.598 51.132 52.037 -0.511 0.000 0.983 142 A CB -0.518 17.746 19.000 -1.227 0.000 1.142 142 A HN 0.774 nan 8.150 nan 0.000 0.541 143 S N 1.935 117.672 115.700 0.061 0.000 2.404 143 S HA 0.430 4.893 4.470 -0.011 0.000 0.309 143 S C -0.156 174.573 174.600 0.214 0.000 1.076 143 S CA -0.383 57.944 58.200 0.212 0.000 1.095 143 S CB 0.672 64.000 63.200 0.213 0.000 0.972 143 S HN 0.501 nan 8.310 nan 0.000 0.484 144 V N 5.467 125.544 119.914 0.273 0.000 2.448 144 V HA 0.479 4.593 4.120 -0.011 0.000 0.295 144 V C -0.166 176.073 176.094 0.242 0.000 1.025 144 V CA -0.646 61.811 62.300 0.262 0.000 0.859 144 V CB 1.521 33.517 31.823 0.289 0.000 0.988 144 V HN 0.751 nan 8.190 nan 0.000 0.431 145 I N 5.604 126.311 120.570 0.228 0.000 2.377 145 I HA 0.482 4.646 4.170 -0.011 0.000 0.293 145 I C -0.556 175.664 176.117 0.172 0.000 0.987 145 I CA -0.333 61.055 61.300 0.147 0.000 1.185 145 I CB 1.595 39.639 38.000 0.074 0.000 1.341 145 I HN 0.448 nan 8.210 nan 0.000 0.455 146 I N 6.329 126.931 120.570 0.055 0.000 2.390 146 I HA 0.434 4.597 4.170 -0.011 0.000 0.283 146 I C 0.081 176.284 176.117 0.143 0.000 1.016 146 I CA -0.478 60.903 61.300 0.135 0.000 1.151 146 I CB 1.548 39.606 38.000 0.097 0.000 1.293 146 I HN 0.551 nan 8.210 nan 0.000 0.458 147 A N 7.975 130.887 122.820 0.153 0.000 2.252 147 A HA 0.648 4.962 4.320 -0.011 0.000 0.309 147 A C -0.525 177.138 177.584 0.131 0.000 1.285 147 A CA -0.426 51.701 52.037 0.150 0.000 0.900 147 A CB 0.527 19.645 19.000 0.195 0.000 1.157 147 A HN 0.587 nan 8.150 nan 0.000 0.536 148 L N 2.801 124.102 121.223 0.131 0.000 2.272 148 L HA 0.654 4.988 4.340 -0.011 0.000 0.289 148 L C 0.375 177.293 176.870 0.080 0.000 1.032 148 L CA 0.349 55.194 54.840 0.009 0.000 0.810 148 L CB 0.731 42.757 42.059 -0.056 0.000 1.205 148 L HN 0.878 nan 8.230 nan 0.000 0.422 149 T N 0.470 115.039 114.554 0.026 0.000 2.786 149 T HA 0.204 4.548 4.350 -0.011 0.000 0.316 149 T C 0.035 174.738 174.700 0.004 0.000 1.503 149 T CA -0.489 61.658 62.100 0.079 0.000 1.019 149 T CB 1.418 70.418 68.868 0.219 0.000 1.415 149 T HN 0.672 nan 8.240 nan 0.000 0.496 150 D N 0.486 120.908 120.400 0.038 0.000 2.340 150 D HA 0.232 4.866 4.640 -0.011 0.000 0.220 150 D C 1.577 177.949 176.300 0.121 0.000 1.039 150 D CA 1.017 55.049 54.000 0.053 0.000 0.866 150 D CB -0.478 40.335 40.800 0.022 0.000 0.913 150 D HN 1.237 nan 8.370 nan 0.000 0.523 151 G N 0.470 109.327 108.800 0.095 0.000 2.168 151 G HA2 -0.355 3.599 3.960 -0.011 0.000 0.263 151 G HA3 -0.355 3.599 3.960 -0.011 0.000 0.263 151 G C 0.022 174.992 174.900 0.117 0.000 0.977 151 G CA 0.214 45.380 45.100 0.111 0.000 0.659 151 G HN 0.483 nan 8.290 nan 0.000 0.533 152 E N 0.742 120.985 120.200 0.072 0.000 1.972 152 E HA 0.314 4.657 4.350 -0.011 0.000 0.292 152 E C 0.311 176.873 176.600 -0.063 0.000 1.193 152 E CA -0.223 56.209 56.400 0.053 0.000 1.228 152 E CB 0.213 29.941 29.700 0.046 0.000 1.167 152 E HN 0.220 nan 8.360 nan 0.000 0.479 153 L N 2.766 123.960 121.223 -0.050 0.000 2.307 153 L HA 0.297 4.631 4.340 -0.011 0.000 0.284 153 L C 0.603 177.498 176.870 0.042 0.000 1.023 153 L CA -0.688 54.056 54.840 -0.159 0.000 0.810 153 L CB 0.896 42.685 42.059 -0.449 0.000 1.231 153 L HN 0.422 nan 8.230 nan 0.000 0.423 154 H N 1.687 120.806 119.070 0.082 0.000 2.745 154 H HA 0.007 4.556 4.556 -0.011 0.000 0.373 154 H C 0.858 176.239 175.328 0.089 0.000 1.226 154 H CA -0.058 56.036 56.048 0.078 0.000 1.435 154 H CB 0.989 30.771 29.762 0.034 0.000 1.461 154 H HN 0.610 nan 8.280 nan 0.000 0.616 155 E N 0.683 120.998 120.200 0.192 0.000 2.033 155 E HA -0.228 4.116 4.350 -0.011 0.000 0.199 155 E C 0.846 177.462 176.600 0.026 0.000 1.011 155 E CA 1.662 58.121 56.400 0.097 0.000 0.815 155 E CB 0.188 29.898 29.700 0.017 0.000 0.755 155 E HN 0.543 nan 8.360 nan 0.000 0.451 156 D N 0.274 120.627 120.400 -0.079 0.000 2.144 156 D HA -0.146 4.487 4.640 -0.011 0.000 0.199 156 D C 2.161 178.189 176.300 -0.454 0.000 0.984 156 D CA 0.755 54.558 54.000 -0.328 0.000 0.834 156 D CB -0.225 40.398 40.800 -0.294 0.000 0.955 156 D HN 0.274 nan 8.370 nan 0.000 0.465 157 L N -0.374 120.766 121.223 -0.138 0.000 2.083 157 L HA -0.166 4.167 4.340 -0.011 0.000 0.209 157 L C 2.374 179.241 176.870 -0.005 0.000 1.083 157 L CA 0.697 55.511 54.840 -0.043 0.000 0.752 157 L CB -0.351 41.644 42.059 -0.107 0.000 0.899 157 L HN -0.049 nan 8.230 nan 0.000 0.433 158 F N -0.218 119.696 119.950 -0.060 0.000 2.186 158 F HA -0.232 4.289 4.527 -0.010 0.000 0.299 158 F C 2.345 178.105 175.800 -0.068 0.000 1.090 158 F CA 1.113 59.087 58.000 -0.044 0.000 1.307 158 F CB -0.464 38.524 39.000 -0.020 0.000 1.019 158 F HN -0.053 nan 8.300 nan 0.000 0.489 159 F N -0.422 119.512 119.950 -0.028 0.000 2.069 159 F HA -0.309 4.210 4.527 -0.012 0.000 0.298 159 F C 2.140 177.864 175.800 -0.127 0.000 1.113 159 F CA 1.802 59.712 58.000 -0.150 0.000 1.214 159 F CB -0.883 37.927 39.000 -0.315 0.000 0.978 159 F HN -0.041 nan 8.300 nan 0.000 0.474 160 Y N 0.172 120.478 120.300 0.009 0.000 2.224 160 Y HA -0.178 4.366 4.550 -0.009 0.000 0.289 160 Y C 2.851 178.633 175.900 -0.196 0.000 1.146 160 Y CA 1.197 59.170 58.100 -0.211 0.000 1.182 160 Y CB -1.579 36.578 38.460 -0.506 0.000 0.983 160 Y HN 0.039 nan 8.280 nan 0.000 0.524 161 S N -0.394 115.312 115.700 0.010 0.000 2.356 161 S HA -0.215 4.248 4.470 -0.011 0.000 0.223 161 S C 2.013 176.433 174.600 -0.300 0.000 1.032 161 S CA 1.375 59.493 58.200 -0.137 0.000 1.005 161 S CB -0.271 62.802 63.200 -0.212 0.000 0.867 161 S HN 0.555 nan 8.310 nan 0.000 0.449 162 E N 1.142 121.226 120.200 -0.192 0.000 2.110 162 E HA -0.177 4.167 4.350 -0.011 0.000 0.193 162 E C 2.287 178.706 176.600 -0.301 0.000 0.988 162 E CA 0.762 57.026 56.400 -0.226 0.000 0.804 162 E CB -0.035 29.585 29.700 -0.134 0.000 0.745 162 E HN 0.342 nan 8.360 nan 0.000 0.458 163 R N 0.358 120.650 120.500 -0.348 0.000 2.083 163 R HA -0.163 4.171 4.340 -0.011 0.000 0.237 163 R C 2.074 178.246 176.300 -0.213 0.000 1.137 163 R CA 1.755 57.668 56.100 -0.313 0.000 0.951 163 R CB 0.005 30.092 30.300 -0.355 0.000 0.851 163 R HN 0.100 nan 8.270 nan 0.000 0.434 164 E N 0.158 120.241 120.200 -0.195 0.000 2.152 164 E HA -0.103 4.241 4.350 -0.011 0.000 0.192 164 E C 1.824 178.282 176.600 -0.236 0.000 0.983 164 E CA 1.112 57.433 56.400 -0.132 0.000 0.818 164 E CB -0.169 29.532 29.700 0.002 0.000 0.758 164 E HN 0.480 nan 8.360 nan 0.000 0.467 165 A N 1.897 124.388 122.820 -0.548 0.000 1.902 165 A HA -0.193 4.120 4.320 -0.011 0.000 0.217 165 A C 1.946 179.388 177.584 -0.236 0.000 1.181 165 A CA 1.446 53.113 52.037 -0.616 0.000 0.623 165 A CB -0.454 18.058 19.000 -0.813 0.000 0.818 165 A HN 0.143 nan 8.150 nan 0.000 0.443 166 N N -0.348 118.225 118.700 -0.212 0.000 2.104 166 N HA -0.156 4.577 4.740 -0.011 0.000 0.190 166 N C 1.791 177.249 175.510 -0.087 0.000 1.024 166 N CA 1.496 54.464 53.050 -0.136 0.000 0.853 166 N CB -0.408 37.995 38.487 -0.141 0.000 1.008 166 N HN 0.434 nan 8.380 nan 0.000 0.424 167 R N 0.633 121.085 120.500 -0.081 0.000 2.096 167 R HA 0.112 4.445 4.340 -0.011 0.000 0.235 167 R C 2.249 178.545 176.300 -0.006 0.000 1.127 167 R CA 1.010 57.087 56.100 -0.039 0.000 0.968 167 R CB -0.357 29.923 30.300 -0.034 0.000 0.861 167 R HN 0.101 nan 8.270 nan 0.000 0.440 168 S N -0.096 115.612 115.700 0.013 0.000 2.356 168 S HA -0.122 4.341 4.470 -0.011 0.000 0.223 168 S C 1.810 176.423 174.600 0.022 0.000 1.032 168 S CA 1.283 59.511 58.200 0.046 0.000 1.005 168 S CB -0.177 63.114 63.200 0.153 0.000 0.867 168 S HN 0.327 nan 8.310 nan 0.000 0.449 169 R N 0.894 121.393 120.500 -0.001 0.000 2.096 169 R HA -0.075 4.259 4.340 -0.011 0.000 0.235 169 R C 1.647 177.942 176.300 -0.007 0.000 1.127 169 R CA 1.397 57.488 56.100 -0.015 0.000 0.968 169 R CB -0.318 29.952 30.300 -0.050 0.000 0.861 169 R HN 0.318 nan 8.270 nan 0.000 0.440 170 D N 0.549 120.945 120.400 -0.007 0.000 2.178 170 D HA -0.116 4.517 4.640 -0.011 0.000 0.201 170 D C 1.552 177.867 176.300 0.025 0.000 0.980 170 D CA 1.043 55.045 54.000 0.003 0.000 0.842 170 D CB 0.047 40.846 40.800 -0.002 0.000 0.948 170 D HN 0.212 nan 8.370 nan 0.000 0.472 171 L N -1.022 120.222 121.223 0.035 0.000 2.591 171 L HA 0.210 4.544 4.340 -0.011 0.000 0.228 171 L C 1.529 178.428 176.870 0.049 0.000 1.133 171 L CA 0.439 55.313 54.840 0.057 0.000 0.880 171 L CB 0.211 42.316 42.059 0.075 0.000 1.033 171 L HN 0.149 nan 8.230 nan 0.000 0.450 172 G N -0.658 108.164 108.800 0.037 0.000 2.192 172 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.193 172 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.193 172 G C 0.358 175.285 174.900 0.045 0.000 0.999 172 G CA -0.208 44.918 45.100 0.043 0.000 0.659 172 G HN 0.403 nan 8.290 nan 0.000 0.503 173 A N 0.106 122.948 122.820 0.038 0.000 2.407 173 A HA 0.709 5.023 4.320 -0.011 0.000 0.248 173 A C 0.290 177.897 177.584 0.037 0.000 1.082 173 A CA 0.203 52.270 52.037 0.050 0.000 0.785 173 A CB 0.288 19.311 19.000 0.038 0.000 1.020 173 A HN 0.767 nan 8.150 nan 0.000 0.489 174 I N 2.142 122.750 120.570 0.064 0.000 2.339 174 I HA 0.287 4.451 4.170 -0.011 0.000 0.290 174 I C -0.667 175.480 176.117 0.051 0.000 0.994 174 I CA -0.508 60.803 61.300 0.017 0.000 1.191 174 I CB 1.771 39.821 38.000 0.083 0.000 1.343 174 I HN 0.278 nan 8.210 nan 0.000 0.458 175 V N 7.283 127.155 119.914 -0.070 0.000 2.350 175 V HA 0.317 4.431 4.120 -0.011 0.000 0.276 175 V C -0.615 175.457 176.094 -0.037 0.000 1.028 175 V CA -0.603 61.728 62.300 0.052 0.000 0.860 175 V CB 0.623 32.520 31.823 0.122 0.000 0.990 175 V HN 0.404 nan 8.190 nan 0.000 0.453 176 Y N 2.457 122.886 120.300 0.215 0.000 2.387 176 Y HA 0.732 5.275 4.550 -0.013 0.000 0.330 176 Y C 0.454 176.472 175.900 0.197 0.000 1.133 176 Y CA -0.579 57.678 58.100 0.260 0.000 1.152 176 Y CB 1.920 40.563 38.460 0.305 0.000 1.215 176 Y HN 0.676 nan 8.280 nan 0.000 0.466 177 A N 2.392 125.397 122.820 0.309 0.000 2.330 177 A HA 0.728 5.041 4.320 -0.011 0.000 0.313 177 A C -1.569 176.068 177.584 0.089 0.000 1.124 177 A CA -0.666 51.474 52.037 0.172 0.000 0.774 177 A CB 0.697 19.769 19.000 0.119 0.000 1.198 177 A HN 0.510 nan 8.150 nan 0.000 0.465 178 V N 2.537 122.435 119.914 -0.027 0.000 2.347 178 V HA 0.598 4.711 4.120 -0.011 0.000 0.280 178 V C 0.898 176.770 176.094 -0.370 0.000 1.021 178 V CA -0.177 62.012 62.300 -0.185 0.000 0.847 178 V CB 1.459 33.054 31.823 -0.380 0.000 0.990 178 V HN 1.083 nan 8.190 nan 0.000 0.444 179 G N 4.036 112.407 108.800 -0.714 0.000 2.338 179 G HA2 0.568 4.521 3.960 -0.011 0.000 0.298 179 G HA3 0.568 4.521 3.960 -0.011 0.000 0.298 179 G C -0.591 173.985 174.900 -0.540 0.000 1.140 179 G CA -0.266 44.132 45.100 -1.171 0.000 0.860 179 G HN 0.565 nan 8.290 nan 0.000 0.470 180 V N 2.217 122.002 119.914 -0.215 0.000 2.850 180 V HA 0.637 4.751 4.120 -0.011 0.000 0.315 180 V C 0.526 176.640 176.094 0.033 0.000 1.064 180 V CA -0.801 61.476 62.300 -0.039 0.000 0.979 180 V CB 1.319 33.108 31.823 -0.055 0.000 1.039 180 V HN 1.095 nan 8.190 nan 0.000 0.452 181 K N 0.360 120.719 120.400 -0.068 0.000 1.595 181 K HA -0.218 4.096 4.320 -0.011 0.000 0.597 181 K C -0.229 176.455 176.600 0.140 0.000 1.876 181 K CA 1.036 57.270 56.287 -0.088 0.000 0.933 181 K CB -0.588 31.779 32.500 -0.223 0.000 1.604 181 K HN 0.862 nan 8.250 nan 0.000 0.626 182 D N 1.599 122.049 120.400 0.083 0.000 2.741 182 D HA 0.219 4.853 4.640 -0.011 0.000 0.233 182 D C -0.568 175.742 176.300 0.018 0.000 1.160 182 D CA -0.287 53.730 54.000 0.029 0.000 1.003 182 D CB -0.754 40.050 40.800 0.006 0.000 1.064 182 D HN 0.322 nan 8.370 nan 0.000 0.503 183 F N 0.044 120.009 119.950 0.024 0.000 2.444 183 F HA 0.310 4.839 4.527 0.004 0.000 0.331 183 F C 0.429 176.260 175.800 0.052 0.000 1.167 183 F CA -1.129 56.897 58.000 0.044 0.000 1.262 183 F CB 0.345 39.374 39.000 0.050 0.000 1.196 183 F HN -0.043 nan 8.300 nan 0.000 0.583 184 N N 1.152 119.937 118.700 0.141 0.000 2.462 184 N HA 0.110 4.843 4.740 -0.011 0.000 0.242 184 N C 0.746 176.370 175.510 0.190 0.000 1.010 184 N CA -0.351 52.725 53.050 0.043 0.000 0.939 184 N CB 0.744 39.275 38.487 0.073 0.000 1.127 184 N HN 0.834 nan 8.380 nan 0.000 0.509 185 E N 1.258 121.503 120.200 0.075 0.000 2.204 185 E HA -0.177 4.167 4.350 -0.011 0.000 0.194 185 E C 0.781 177.467 176.600 0.143 0.000 0.989 185 E CA 1.267 57.812 56.400 0.240 0.000 0.824 185 E CB -0.080 29.719 29.700 0.165 0.000 0.756 185 E HN 0.491 nan 8.360 nan 0.000 0.477 186 T N 0.924 115.516 114.554 0.064 0.000 2.777 186 T HA -0.137 4.207 4.350 -0.011 0.000 0.266 186 T C 1.836 176.549 174.700 0.022 0.000 1.040 186 T CA 1.283 63.398 62.100 0.025 0.000 1.141 186 T CB -0.123 68.738 68.868 -0.013 0.000 0.868 186 T HN 0.172 nan 8.240 nan 0.000 0.444 187 Q N 0.797 120.623 119.800 0.043 0.000 2.050 187 Q HA 0.047 4.380 4.340 -0.011 0.000 0.202 187 Q C 2.498 178.635 176.000 0.228 0.000 0.980 187 Q CA 1.083 56.898 55.803 0.020 0.000 0.840 187 Q CB -0.591 28.201 28.738 0.090 0.000 0.898 187 Q HN 0.487 nan 8.270 nan 0.000 0.424 188 L N 0.150 121.544 121.223 0.285 0.000 2.275 188 L HA -0.095 4.238 4.340 -0.011 0.000 0.215 188 L C 2.247 179.207 176.870 0.150 0.000 1.119 188 L CA 0.735 55.725 54.840 0.250 0.000 0.790 188 L CB -0.554 41.634 42.059 0.215 0.000 0.919 188 L HN 0.110 nan 8.230 nan 0.000 0.443 189 A N -0.064 122.820 122.820 0.106 0.000 2.121 189 A HA -0.126 4.188 4.320 -0.011 0.000 0.218 189 A C 2.305 179.897 177.584 0.012 0.000 1.154 189 A CA 0.824 52.888 52.037 0.044 0.000 0.679 189 A CB -0.329 18.687 19.000 0.026 0.000 0.795 189 A HN 0.339 nan 8.150 nan 0.000 0.458 190 R N -0.551 119.967 120.500 0.030 0.000 2.153 190 R HA 0.023 4.357 4.340 -0.011 0.000 0.218 190 R C 1.497 177.792 176.300 -0.007 0.000 1.072 190 R CA 1.002 57.100 56.100 -0.003 0.000 0.990 190 R CB -0.180 30.107 30.300 -0.022 0.000 0.889 190 R HN 0.436 nan 8.270 nan 0.000 0.452 191 I N 0.895 121.491 120.570 0.043 0.000 2.296 191 I HA 0.021 4.185 4.170 -0.011 0.000 0.242 191 I C 1.570 177.657 176.117 -0.051 0.000 1.087 191 I CA 0.345 61.618 61.300 -0.045 0.000 1.393 191 I CB -1.336 36.671 38.000 0.012 0.000 1.093 191 I HN -0.035 nan 8.210 nan 0.000 0.421 192 A N 1.177 124.002 122.820 0.009 0.000 2.346 192 A HA 0.002 4.315 4.320 -0.011 0.000 0.255 192 A C 1.159 178.652 177.584 -0.151 0.000 1.113 192 A CA 0.115 52.134 52.037 -0.030 0.000 0.798 192 A CB -0.029 18.987 19.000 0.026 0.000 1.073 192 A HN 0.281 nan 8.150 nan 0.000 0.502 193 D N -0.684 119.502 120.400 -0.356 0.000 2.144 193 D HA 0.047 4.680 4.640 -0.011 0.000 0.199 193 D C 0.900 177.022 176.300 -0.298 0.000 0.984 193 D CA 2.101 55.809 54.000 -0.488 0.000 0.834 193 D CB -0.006 40.153 40.800 -1.067 0.000 0.955 193 D HN 0.696 nan 8.370 nan 0.000 0.465 194 S N -2.422 113.177 115.700 -0.168 0.000 2.636 194 S HA 0.305 4.769 4.470 -0.011 0.000 0.268 194 S C 0.245 174.872 174.600 0.045 0.000 1.159 194 S CA -0.939 57.262 58.200 0.002 0.000 0.815 194 S CB 1.445 64.697 63.200 0.086 0.000 1.130 194 S HN -0.167 nan 8.310 nan 0.000 0.471 195 K N 0.239 120.651 120.400 0.020 0.000 2.209 195 K HA -0.082 4.232 4.320 -0.011 0.000 0.204 195 K C 0.615 177.174 176.600 -0.068 0.000 1.048 195 K CA 1.608 57.890 56.287 -0.007 0.000 0.940 195 K CB -0.334 32.164 32.500 -0.004 0.000 0.729 195 K HN 0.528 nan 8.250 nan 0.000 0.451 196 D N -0.069 120.307 120.400 -0.039 0.000 2.312 196 D HA -0.086 4.548 4.640 -0.011 0.000 0.211 196 D C 0.906 177.020 176.300 -0.310 0.000 0.964 196 D CA 1.079 54.996 54.000 -0.138 0.000 0.877 196 D CB 0.026 40.791 40.800 -0.057 0.000 0.924 196 D HN 0.354 nan 8.370 nan 0.000 0.515 197 H N -0.886 118.051 119.070 -0.220 0.000 2.517 197 H HA 0.201 4.749 4.556 -0.013 0.000 0.282 197 H C -0.136 175.097 175.328 -0.158 0.000 1.023 197 H CA -0.100 55.837 56.048 -0.186 0.000 1.169 197 H CB 0.486 30.020 29.762 -0.381 0.000 1.454 197 H HN -0.157 nan 8.280 nan 0.000 0.556 198 V N 1.422 121.148 119.914 -0.313 0.000 2.417 198 V HA 0.310 4.424 4.120 -0.011 0.000 0.291 198 V C -0.701 175.084 176.094 -0.515 0.000 1.024 198 V CA -0.649 61.523 62.300 -0.213 0.000 0.861 198 V CB 0.993 32.809 31.823 -0.011 0.000 0.985 198 V HN 0.078 nan 8.190 nan 0.000 0.436 199 F N 5.090 125.113 119.950 0.123 0.000 2.588 199 F HA 0.636 5.162 4.527 -0.003 0.000 0.310 199 F C -2.368 173.457 175.800 0.041 0.000 1.082 199 F CA -2.543 55.532 58.000 0.126 0.000 0.929 199 F CB 2.391 41.464 39.000 0.122 0.000 1.254 199 F HN 0.283 nan 8.300 nan 0.000 0.455 200 P HA 0.055 nan 4.420 nan 0.000 0.274 200 P C 0.652 178.056 177.300 0.174 0.000 1.231 200 P CA -0.004 63.286 63.100 0.317 0.000 0.790 200 P CB 1.889 33.846 31.700 0.427 0.000 0.951 201 V N 2.448 122.409 119.914 0.079 0.000 2.515 201 V HA -0.204 3.910 4.120 -0.011 0.000 0.250 201 V C 1.718 177.916 176.094 0.173 0.000 1.058 201 V CA 1.992 64.315 62.300 0.038 0.000 1.064 201 V CB -1.187 30.619 31.823 -0.029 0.000 0.675 201 V HN 0.453 nan 8.190 nan 0.000 0.461 202 N N 0.905 119.716 118.700 0.186 0.000 2.494 202 N HA -0.012 4.722 4.740 -0.011 0.000 0.182 202 N C 0.262 175.891 175.510 0.198 0.000 1.076 202 N CA 1.181 54.344 53.050 0.188 0.000 0.908 202 N CB 0.098 38.680 38.487 0.159 0.000 0.967 202 N HN 0.802 nan 8.380 nan 0.000 0.449 203 D N -2.613 117.913 120.400 0.211 0.000 2.992 203 D HA 0.185 4.818 4.640 -0.011 0.000 0.372 203 D C 0.585 176.996 176.300 0.185 0.000 1.374 203 D CA -0.230 53.886 54.000 0.192 0.000 0.769 203 D CB -0.004 40.893 40.800 0.162 0.000 1.215 203 D HN 0.117 nan 8.370 nan 0.000 0.473 204 G N -0.130 108.815 108.800 0.241 0.000 2.759 204 G HA2 -0.019 3.935 3.960 -0.011 0.000 0.208 204 G HA3 -0.019 3.935 3.960 -0.011 0.000 0.208 204 G C 0.865 175.958 174.900 0.322 0.000 1.076 204 G CA -0.213 45.011 45.100 0.207 0.000 0.789 204 G HN 0.209 nan 8.290 nan 0.000 0.546 205 F N 1.880 121.993 119.950 0.272 0.000 2.134 205 F HA -0.051 4.469 4.527 -0.012 0.000 0.299 205 F C 2.608 178.362 175.800 -0.075 0.000 1.097 205 F CA 1.614 59.606 58.000 -0.015 0.000 1.264 205 F CB 0.131 39.073 39.000 -0.098 0.000 1.001 205 F HN 0.041 nan 8.300 nan 0.000 0.479 206 Q N 0.586 120.277 119.800 -0.183 0.000 2.119 206 Q HA -0.085 4.248 4.340 -0.011 0.000 0.201 206 Q C 2.532 178.355 176.000 -0.296 0.000 0.972 206 Q CA 1.468 57.101 55.803 -0.284 0.000 0.847 206 Q CB -1.044 27.649 28.738 -0.074 0.000 0.903 206 Q HN 0.555 nan 8.270 nan 0.000 0.433 207 A N 0.695 123.329 122.820 -0.310 0.000 1.872 207 A HA -0.100 4.213 4.320 -0.011 0.000 0.214 207 A C 2.068 179.372 177.584 -0.468 0.000 1.187 207 A CA 0.897 52.657 52.037 -0.461 0.000 0.614 207 A CB -0.380 18.051 19.000 -0.949 0.000 0.826 207 A HN 0.237 nan 8.150 nan 0.000 0.442 208 L N -0.198 120.759 121.223 -0.444 0.000 2.156 208 L HA -0.138 4.195 4.340 -0.011 0.000 0.208 208 L C 2.632 179.347 176.870 -0.259 0.000 1.095 208 L CA 1.968 56.601 54.840 -0.345 0.000 0.770 208 L CB -1.357 40.599 42.059 -0.172 0.000 0.914 208 L HN 0.659 nan 8.230 nan 0.000 0.439 209 Q N -0.118 119.497 119.800 -0.309 0.000 2.077 209 Q HA -0.195 4.138 4.340 -0.011 0.000 0.206 209 Q C 2.018 178.020 176.000 0.002 0.000 0.989 209 Q CA 2.094 57.815 55.803 -0.137 0.000 0.853 209 Q CB -0.160 28.249 28.738 -0.549 0.000 0.907 209 Q HN 0.492 nan 8.270 nan 0.000 0.418 210 G N 0.731 109.460 108.800 -0.118 0.000 2.422 210 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.218 210 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.218 210 G C 1.391 176.278 174.900 -0.020 0.000 1.146 210 G CA 0.827 45.895 45.100 -0.053 0.000 0.769 210 G HN 0.367 nan 8.290 nan 0.000 0.547 211 I N 0.408 120.917 120.570 -0.102 0.000 2.202 211 I HA -0.101 4.063 4.170 -0.011 0.000 0.242 211 I C 2.613 178.656 176.117 -0.123 0.000 1.091 211 I CA 0.783 62.020 61.300 -0.104 0.000 1.368 211 I CB -0.148 37.745 38.000 -0.179 0.000 1.058 211 I HN 0.132 nan 8.210 nan 0.000 0.410 212 I N -0.057 120.404 120.570 -0.181 0.000 2.252 212 I HA -0.330 3.833 4.170 -0.011 0.000 0.245 212 I C 2.635 178.579 176.117 -0.289 0.000 1.102 212 I CA 1.484 62.627 61.300 -0.263 0.000 1.385 212 I CB -0.563 37.055 38.000 -0.636 0.000 1.064 212 I HN 0.276 nan 8.210 nan 0.000 0.414 213 H N 0.218 119.142 119.070 -0.245 0.000 2.319 213 H HA -0.209 4.341 4.556 -0.011 0.000 0.299 213 H C 2.491 177.796 175.328 -0.038 0.000 1.092 213 H CA 2.166 58.204 56.048 -0.017 0.000 1.302 213 H CB -0.026 29.809 29.762 0.122 0.000 1.373 213 H HN 0.171 nan 8.280 nan 0.000 0.497 214 S N -0.758 114.944 115.700 0.003 0.000 2.368 214 S HA -0.108 4.356 4.470 -0.011 0.000 0.225 214 S C 2.208 176.737 174.600 -0.118 0.000 1.030 214 S CA 1.421 59.596 58.200 -0.041 0.000 0.999 214 S CB -0.374 62.832 63.200 0.011 0.000 0.844 214 S HN 0.490 nan 8.310 nan 0.000 0.459 215 I N 1.077 121.520 120.570 -0.211 0.000 2.315 215 I HA -0.146 4.018 4.170 -0.011 0.000 0.248 215 I C 2.164 178.093 176.117 -0.314 0.000 1.117 215 I CA 0.951 62.024 61.300 -0.379 0.000 1.404 215 I CB -0.297 37.122 38.000 -0.968 0.000 1.071 215 I HN 0.287 nan 8.210 nan 0.000 0.419 216 L N 0.375 121.465 121.223 -0.221 0.000 2.141 216 L HA -0.169 4.165 4.340 -0.011 0.000 0.209 216 L C 2.422 179.235 176.870 -0.096 0.000 1.094 216 L CA 1.057 55.853 54.840 -0.075 0.000 0.763 216 L CB -0.410 41.633 42.059 -0.026 0.000 0.908 216 L HN 0.157 nan 8.230 nan 0.000 0.437 217 K N 0.132 120.433 120.400 -0.166 0.000 2.365 217 K HA -0.115 4.199 4.320 -0.011 0.000 0.199 217 K C 1.580 178.138 176.600 -0.070 0.000 1.045 217 K CA 0.760 56.967 56.287 -0.133 0.000 0.962 217 K CB 0.023 32.419 32.500 -0.172 0.000 0.759 217 K HN 0.192 nan 8.250 nan 0.000 0.469 218 K N 1.155 121.526 120.400 -0.049 0.000 2.446 218 K HA 0.108 4.421 4.320 -0.011 0.000 0.203 218 K C -0.423 176.178 176.600 0.003 0.000 1.027 218 K CA -0.060 56.206 56.287 -0.036 0.000 1.166 218 K CB 0.408 32.897 32.500 -0.018 0.000 0.869 218 K HN -0.151 nan 8.250 nan 0.000 0.504 219 S N 0.393 116.107 115.700 0.023 0.000 2.554 219 S HA 0.207 4.670 4.470 -0.011 0.000 0.278 219 S C 0.114 174.728 174.600 0.023 0.000 1.242 219 S CA -1.006 57.230 58.200 0.060 0.000 1.051 219 S CB 0.930 64.171 63.200 0.068 0.000 0.986 219 S HN 0.276 nan 8.310 nan 0.000 0.502 220 c N 0.000 118.621 118.600 0.035 0.000 2.653 220 c HA 0.000 4.564 4.570 -0.011 0.000 0.325 220 c CA 0.000 56.342 56.329 0.021 0.000 1.963 220 c CB 0.000 42.532 42.510 0.036 0.000 2.134 220 c HN 0.000 nan 8.230 nan 0.000 0.568