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 2qs8_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKTLIHAGKL IDGKSDQVQS RISIVIDGNI ISDIKKGFIS SNDFEDYIDL DATA SEQUENCE RDHTVLPGLX DXHVHFGQEY QSKAQAPIKV EREXQAILAT QHAYVTFKSG DATA SEQUENCE FTTVRQVGDS GLVAISLRDA INSGKLAGPR IFAAGKTIAT TGGHADPTNG DATA SEQUENCE KAVDDYDYPV PEQGVVNGPY EVYAAVRQRY KDGADGIKIT VTGGVLSVAK DATA SEQUENCE SGQNPQFTQE EVDAVVSAAK DYGXWVAVHA HGAEGXKRAI KAGVDSIEHG DATA SEQUENCE TFXDLEAXDL XIENGTYYVP TISAGEFVAE KSKIDNFFPE IVRPKAASVG DATA SEQUENCE PQISDTFRKA YEKGVKIAFG TDAGVQKHGT NWKEFVYXVE NGXPAXKAIQ DATA SEQUENCE SATXETAKLL RIEDKLGSIE SGKLADLIAV KGNPIEDISV LENVDVVIKD DATA SEQUENCE GLLYEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.630 174.600 0.050 0.000 1.055 7 S CA 0.000 58.209 58.200 0.015 0.000 1.107 7 S CB 0.000 63.212 63.200 0.019 0.000 0.593 8 K N 0.730 121.190 120.400 0.100 0.000 2.466 8 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 8 K C -1.197 175.557 176.600 0.256 0.000 1.011 8 K CA -1.038 55.357 56.287 0.180 0.000 0.871 8 K CB 2.018 34.663 32.500 0.243 0.000 1.404 8 K HN 0.477 nan 8.250 nan 0.000 0.450 9 T N 1.561 116.223 114.554 0.179 0.000 2.823 9 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 9 T C -1.178 173.498 174.700 -0.039 0.000 0.998 9 T CA -0.640 61.511 62.100 0.087 0.000 0.994 9 T CB 0.872 69.751 68.868 0.018 0.000 0.960 9 T HN 0.316 nan 8.240 nan 0.000 0.448 10 L N 4.507 125.596 121.223 -0.224 0.000 2.322 10 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 10 L C -1.305 175.411 176.870 -0.258 0.000 1.014 10 L CA -0.472 54.085 54.840 -0.472 0.000 0.815 10 L CB 0.739 42.126 42.059 -1.119 0.000 1.247 10 L HN 0.630 nan 8.230 nan 0.000 0.421 11 I N 4.539 124.990 120.570 -0.198 0.000 2.436 11 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 11 I C -0.707 175.396 176.117 -0.023 0.000 1.010 11 I CA -0.545 60.651 61.300 -0.173 0.000 1.098 11 I CB 1.485 39.414 38.000 -0.120 0.000 1.266 11 I HN 0.618 nan 8.210 nan 0.000 0.434 12 H N 5.135 124.115 119.070 -0.151 0.000 2.641 12 H HA 0.518 5.074 4.556 -0.000 0.000 0.295 12 H C -0.162 175.066 175.328 -0.166 0.000 1.070 12 H CA -0.747 55.182 56.048 -0.199 0.000 1.257 12 H CB 1.269 30.719 29.762 -0.520 0.000 1.393 12 H HN 0.692 nan 8.280 nan 0.000 0.464 13 A N 3.105 126.032 122.820 0.179 0.000 2.249 13 A HA 0.353 4.673 4.320 -0.000 0.000 0.314 13 A C 1.539 179.289 177.584 0.275 0.000 1.290 13 A CA -0.119 52.008 52.037 0.150 0.000 0.893 13 A CB 0.564 19.625 19.000 0.103 0.000 1.165 13 A HN 0.948 nan 8.150 nan 0.000 0.530 14 G N 2.212 111.138 108.800 0.209 0.000 2.491 14 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 14 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 14 G C 0.732 175.725 174.900 0.155 0.000 1.180 14 G CA 0.860 46.109 45.100 0.248 0.000 0.774 14 G HN 0.661 nan 8.290 nan 0.000 0.562 15 K N -1.043 119.413 120.400 0.093 0.000 2.385 15 K HA 0.655 4.975 4.320 -0.000 0.000 0.248 15 K C -1.916 174.705 176.600 0.035 0.000 0.955 15 K CA -0.871 55.444 56.287 0.046 0.000 0.816 15 K CB 2.716 35.226 32.500 0.017 0.000 1.250 15 K HN 0.098 nan 8.250 nan 0.000 0.434 16 L N 2.590 123.823 121.223 0.017 0.000 2.476 16 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 16 L C -1.658 175.207 176.870 -0.010 0.000 0.965 16 L CA -0.297 54.547 54.840 0.007 0.000 0.845 16 L CB 1.398 43.469 42.059 0.020 0.000 1.259 16 L HN 0.589 nan 8.230 nan 0.000 0.403 17 I N 5.068 125.623 120.570 -0.025 0.000 2.330 17 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 17 I C 0.172 176.272 176.117 -0.029 0.000 1.025 17 I CA -0.410 60.870 61.300 -0.033 0.000 1.197 17 I CB 1.284 39.250 38.000 -0.058 0.000 1.358 17 I HN 0.702 nan 8.210 nan 0.000 0.467 18 D N 4.125 124.516 120.400 -0.016 0.000 2.348 18 D HA 0.049 4.688 4.640 -0.000 0.000 0.211 18 D C 1.376 177.671 176.300 -0.009 0.000 0.998 18 D CA 0.915 54.909 54.000 -0.010 0.000 0.873 18 D CB 0.573 41.374 40.800 0.001 0.000 0.925 18 D HN 0.740 nan 8.370 nan 0.000 0.524 19 G N 0.135 108.929 108.800 -0.010 0.000 2.254 19 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 19 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 19 G C 1.273 176.181 174.900 0.013 0.000 1.003 19 G CA 0.365 45.464 45.100 -0.002 0.000 0.622 19 G HN 0.338 nan 8.290 nan 0.000 0.507 20 K N 0.253 120.661 120.400 0.013 0.000 2.266 20 K HA 0.274 4.594 4.320 -0.000 0.000 0.209 20 K C 1.430 178.041 176.600 0.019 0.000 1.065 20 K CA 0.641 56.940 56.287 0.020 0.000 0.946 20 K CB -0.170 32.341 32.500 0.018 0.000 1.069 20 K HN 0.344 nan 8.250 nan 0.000 0.472 21 S N 2.393 118.101 115.700 0.013 0.000 2.533 21 S HA -0.012 4.458 4.470 -0.000 0.000 0.282 21 S C 0.411 175.018 174.600 0.011 0.000 1.304 21 S CA -0.275 57.931 58.200 0.011 0.000 1.063 21 S CB 0.385 63.589 63.200 0.007 0.000 0.881 21 S HN 0.077 nan 8.310 nan 0.000 0.493 22 D N 2.766 123.175 120.400 0.015 0.000 2.363 22 D HA 0.042 4.682 4.640 -0.000 0.000 0.226 22 D C 0.126 176.431 176.300 0.009 0.000 1.020 22 D CA 0.587 54.597 54.000 0.017 0.000 0.892 22 D CB 0.198 41.012 40.800 0.023 0.000 0.900 22 D HN 0.529 nan 8.370 nan 0.000 0.531 23 Q N 0.422 120.224 119.800 0.004 0.000 2.274 23 Q HA 0.340 4.680 4.340 -0.000 0.000 0.260 23 Q C -0.157 175.839 176.000 -0.006 0.000 0.974 23 Q CA -0.802 55.000 55.803 -0.001 0.000 0.876 23 Q CB 2.723 31.460 28.738 -0.002 0.000 1.297 23 Q HN -0.146 nan 8.270 nan 0.000 0.446 24 V N 3.031 122.938 119.914 -0.010 0.000 2.455 24 V HA 0.094 4.213 4.120 -0.000 0.000 0.273 24 V C 0.309 176.396 176.094 -0.012 0.000 1.045 24 V CA -0.271 62.020 62.300 -0.014 0.000 0.976 24 V CB 0.509 32.322 31.823 -0.017 0.000 0.993 24 V HN 0.612 nan 8.190 nan 0.000 0.475 25 Q N 2.715 122.510 119.800 -0.009 0.000 2.235 25 Q HA 0.488 4.828 4.340 -0.000 0.000 0.250 25 Q C -0.316 175.677 176.000 -0.011 0.000 0.909 25 Q CA -0.324 55.472 55.803 -0.011 0.000 0.910 25 Q CB 1.533 30.268 28.738 -0.006 0.000 1.223 25 Q HN 0.728 nan 8.270 nan 0.000 0.432 26 S N 1.731 117.414 115.700 -0.027 0.000 2.525 26 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 26 S C -0.758 173.794 174.600 -0.080 0.000 1.152 26 S CA -0.828 57.349 58.200 -0.038 0.000 1.072 26 S CB 0.932 64.099 63.200 -0.054 0.000 1.027 26 S HN 0.575 nan 8.310 nan 0.000 0.500 27 R N 0.732 121.187 120.500 -0.075 0.000 2.381 27 R HA -0.192 4.148 4.340 -0.000 0.000 0.314 27 R C -1.415 174.807 176.300 -0.130 0.000 1.073 27 R CA 0.366 56.316 56.100 -0.251 0.000 0.953 27 R CB -1.517 28.322 30.300 -0.769 0.000 2.657 27 R HN 0.415 nan 8.270 nan 0.000 0.507 28 I N 0.925 121.574 120.570 0.130 0.000 2.730 28 I HA 0.274 4.444 4.170 -0.000 0.000 0.298 28 I C 0.018 176.275 176.117 0.234 0.000 1.089 28 I CA -0.177 61.194 61.300 0.118 0.000 1.041 28 I CB 2.426 40.469 38.000 0.072 0.000 1.235 28 I HN 0.236 nan 8.210 nan 0.000 0.423 29 S N 5.305 121.116 115.700 0.185 0.000 2.433 29 S HA 0.675 5.145 4.470 -0.000 0.000 0.310 29 S C -0.464 174.199 174.600 0.104 0.000 1.097 29 S CA -0.421 57.903 58.200 0.206 0.000 1.103 29 S CB 0.495 63.825 63.200 0.216 0.000 0.992 29 S HN 0.280 nan 8.310 nan 0.000 0.469 30 I N 3.249 123.857 120.570 0.065 0.000 2.404 30 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 30 I C -0.734 175.381 176.117 -0.003 0.000 0.992 30 I CA -0.903 60.416 61.300 0.031 0.000 1.149 30 I CB 1.751 39.761 38.000 0.018 0.000 1.315 30 I HN 0.221 nan 8.210 nan 0.000 0.446 31 V N 7.203 127.134 119.914 0.028 0.000 2.417 31 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 31 V C -0.002 176.131 176.094 0.064 0.000 1.024 31 V CA -0.489 61.840 62.300 0.048 0.000 0.861 31 V CB 1.726 33.635 31.823 0.144 0.000 0.985 31 V HN 0.484 nan 8.190 nan 0.000 0.436 32 I N 3.796 124.401 120.570 0.059 0.000 2.354 32 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 32 I C -0.785 175.379 176.117 0.079 0.000 0.989 32 I CA -0.180 61.155 61.300 0.057 0.000 1.188 32 I CB 1.790 39.809 38.000 0.032 0.000 1.342 32 I HN 0.587 nan 8.210 nan 0.000 0.457 33 D N 5.209 125.650 120.400 0.069 0.000 2.469 33 D HA 0.543 5.183 4.640 -0.000 0.000 0.251 33 D C 0.420 176.750 176.300 0.050 0.000 1.173 33 D CA 0.572 54.611 54.000 0.064 0.000 0.882 33 D CB 1.156 41.994 40.800 0.063 0.000 1.129 33 D HN 0.782 nan 8.370 nan 0.000 0.549 34 G N 4.441 113.268 108.800 0.044 0.000 2.536 34 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 34 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 34 G C 0.658 175.584 174.900 0.043 0.000 1.152 34 G CA 0.398 45.521 45.100 0.039 0.000 0.970 34 G HN 0.742 nan 8.290 nan 0.000 0.549 35 N N 0.897 119.626 118.700 0.047 0.000 2.235 35 N HA 0.266 5.005 4.740 -0.000 0.000 0.209 35 N C 0.334 175.878 175.510 0.056 0.000 1.122 35 N CA 0.198 53.281 53.050 0.056 0.000 0.845 35 N CB 0.354 38.877 38.487 0.060 0.000 1.004 35 N HN 0.548 nan 8.380 nan 0.000 0.499 36 I N 1.052 121.652 120.570 0.050 0.000 2.603 36 I HA 0.395 4.565 4.170 -0.000 0.000 0.300 36 I C 0.303 176.449 176.117 0.048 0.000 1.017 36 I CA -1.272 60.058 61.300 0.049 0.000 1.098 36 I CB 1.987 40.014 38.000 0.046 0.000 1.279 36 I HN -0.093 nan 8.210 nan 0.000 0.437 37 I N 4.086 124.683 120.570 0.045 0.000 2.294 37 I HA 0.037 4.207 4.170 -0.000 0.000 0.295 37 I C 1.382 177.527 176.117 0.048 0.000 1.098 37 I CA 0.100 61.426 61.300 0.044 0.000 1.277 37 I CB 0.832 38.854 38.000 0.037 0.000 1.434 37 I HN 0.690 nan 8.210 nan 0.000 0.498 38 S N 2.860 118.594 115.700 0.057 0.000 2.470 38 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 38 S C 0.383 175.021 174.600 0.063 0.000 1.006 38 S CA 0.134 58.370 58.200 0.060 0.000 0.934 38 S CB 0.166 63.407 63.200 0.070 0.000 0.778 38 S HN 0.674 nan 8.310 nan 0.000 0.517 39 D N -0.755 119.685 120.400 0.068 0.000 2.648 39 D HA 0.526 5.166 4.640 -0.000 0.000 0.244 39 D C -1.947 174.390 176.300 0.063 0.000 1.244 39 D CA -0.547 53.494 54.000 0.068 0.000 0.772 39 D CB 1.566 42.419 40.800 0.088 0.000 1.379 39 D HN 0.184 nan 8.370 nan 0.000 0.428 40 I N 1.960 122.565 120.570 0.058 0.000 2.531 40 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 40 I C -0.412 175.738 176.117 0.053 0.000 1.083 40 I CA -0.589 60.743 61.300 0.053 0.000 1.071 40 I CB 1.569 39.593 38.000 0.041 0.000 1.210 40 I HN -0.030 nan 8.210 nan 0.000 0.450 41 K N 5.146 125.585 120.400 0.065 0.000 2.208 41 K HA 0.589 4.909 4.320 -0.000 0.000 0.247 41 K C -0.672 175.955 176.600 0.046 0.000 0.953 41 K CA -1.078 55.243 56.287 0.058 0.000 0.837 41 K CB 2.586 35.132 32.500 0.077 0.000 1.131 41 K HN 0.363 nan 8.250 nan 0.000 0.431 42 K N 0.820 121.230 120.400 0.017 0.000 2.237 42 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 42 K C 0.322 176.892 176.600 -0.050 0.000 1.015 42 K CA 0.200 56.475 56.287 -0.021 0.000 0.949 42 K CB 0.907 33.386 32.500 -0.034 0.000 0.976 42 K HN 0.841 nan 8.250 nan 0.000 0.472 43 G N 1.561 110.276 108.800 -0.143 0.000 2.828 43 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.463 43 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.463 43 G C -0.735 174.070 174.900 -0.159 0.000 1.394 43 G CA -0.899 44.037 45.100 -0.273 0.000 0.862 43 G HN 0.528 nan 8.290 nan 0.000 0.540 44 F N 1.248 121.080 119.950 -0.197 0.000 2.334 44 F HA 0.411 4.938 4.527 -0.000 0.000 0.365 44 F C 1.693 177.410 175.800 -0.137 0.000 1.124 44 F CA -0.867 56.862 58.000 -0.451 0.000 1.166 44 F CB 0.329 38.838 39.000 -0.818 0.000 1.355 44 F HN 0.582 nan 8.300 nan 0.000 0.532 45 I N -0.665 120.061 120.570 0.260 0.000 3.004 45 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 45 I C 0.425 176.707 176.117 0.274 0.000 1.144 45 I CA -0.521 60.916 61.300 0.229 0.000 1.353 45 I CB 0.492 38.618 38.000 0.209 0.000 1.417 45 I HN 0.244 nan 8.210 nan 0.000 0.602 46 S N 2.134 117.947 115.700 0.187 0.000 2.558 46 S HA 0.034 4.504 4.470 -0.000 0.000 0.288 46 S C 1.086 175.768 174.600 0.137 0.000 1.318 46 S CA 0.000 58.281 58.200 0.134 0.000 1.056 46 S CB 0.830 64.094 63.200 0.106 0.000 0.853 46 S HN 0.855 nan 8.310 nan 0.000 0.505 47 S N 1.556 117.228 115.700 -0.047 0.000 2.526 47 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 47 S C 1.066 175.680 174.600 0.024 0.000 1.017 47 S CA -0.460 57.654 58.200 -0.142 0.000 0.930 47 S CB -0.132 62.532 63.200 -0.892 0.000 0.856 47 S HN 0.648 nan 8.310 nan 0.000 0.497 48 N N 3.377 122.074 118.700 -0.004 0.000 2.334 48 N HA -0.123 4.616 4.740 -0.000 0.000 0.187 48 N C 0.718 176.245 175.510 0.029 0.000 1.016 48 N CA 1.657 54.709 53.050 0.002 0.000 0.879 48 N CB -0.335 38.148 38.487 -0.007 0.000 0.965 48 N HN 0.801 nan 8.380 nan 0.000 0.438 49 D N -0.838 119.595 120.400 0.054 0.000 2.363 49 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 49 D C -0.182 176.012 176.300 -0.177 0.000 1.093 49 D CA -0.259 53.698 54.000 -0.073 0.000 0.837 49 D CB -0.333 40.374 40.800 -0.155 0.000 0.948 49 D HN 0.005 nan 8.370 nan 0.000 0.507 50 F N 1.233 121.164 119.950 -0.032 0.000 2.422 50 F HA 0.233 4.759 4.527 -0.000 0.000 0.333 50 F C 1.769 177.567 175.800 -0.005 0.000 1.095 50 F CA -1.074 56.918 58.000 -0.013 0.000 1.038 50 F CB 2.098 41.094 39.000 -0.006 0.000 1.156 50 F HN -0.287 nan 8.300 nan 0.000 0.483 51 E N 1.115 121.408 120.200 0.156 0.000 2.097 51 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 51 E C -0.649 176.016 176.600 0.108 0.000 1.000 51 E CA 1.724 58.181 56.400 0.094 0.000 0.804 51 E CB 0.015 29.755 29.700 0.065 0.000 0.740 51 E HN 0.685 nan 8.360 nan 0.000 0.454 52 D N -2.066 118.420 120.400 0.144 0.000 2.671 52 D HA 0.291 4.931 4.640 -0.000 0.000 0.232 52 D C -1.612 174.764 176.300 0.127 0.000 1.114 52 D CA -0.608 53.453 54.000 0.102 0.000 0.858 52 D CB 1.426 42.253 40.800 0.045 0.000 1.544 52 D HN 0.038 nan 8.370 nan 0.000 0.471 53 Y N 1.479 121.731 120.300 -0.080 0.000 2.406 53 Y HA 0.613 5.163 4.550 -0.000 0.000 0.340 53 Y C -1.784 174.015 175.900 -0.169 0.000 0.975 53 Y CA -0.992 57.003 58.100 -0.174 0.000 1.056 53 Y CB 1.024 39.377 38.460 -0.180 0.000 1.210 53 Y HN 0.397 nan 8.280 nan 0.000 0.448 54 I N 5.911 126.035 120.570 -0.743 0.000 2.420 54 I HA 0.193 4.363 4.170 -0.000 0.000 0.282 54 I C -1.031 174.507 176.117 -0.964 0.000 1.019 54 I CA -0.702 60.187 61.300 -0.685 0.000 1.130 54 I CB 1.272 39.052 38.000 -0.367 0.000 1.262 54 I HN 0.553 nan 8.210 nan 0.000 0.454 55 D N 8.004 127.806 120.400 -0.996 0.000 2.393 55 D HA 0.254 4.894 4.640 -0.000 0.000 0.232 55 D C 0.012 176.132 176.300 -0.301 0.000 1.192 55 D CA 0.111 53.704 54.000 -0.678 0.000 0.882 55 D CB 0.724 41.270 40.800 -0.424 0.000 1.038 55 D HN 0.445 nan 8.370 nan 0.000 0.499 56 L N 4.113 125.206 121.223 -0.217 0.000 3.218 56 L HA 0.321 4.661 4.340 -0.000 0.000 0.279 56 L C 1.849 178.739 176.870 0.033 0.000 1.287 56 L CA -0.391 54.418 54.840 -0.052 0.000 1.024 56 L CB 0.244 42.218 42.059 -0.143 0.000 1.409 56 L HN 0.194 nan 8.230 nan 0.000 0.580 57 R N 0.899 121.361 120.500 -0.064 0.000 2.159 57 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 57 R C 1.128 177.459 176.300 0.052 0.000 1.131 57 R CA 1.564 57.632 56.100 -0.054 0.000 0.982 57 R CB -0.095 30.099 30.300 -0.176 0.000 0.868 57 R HN 0.489 nan 8.270 nan 0.000 0.453 58 D N -0.795 119.623 120.400 0.030 0.000 2.342 58 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 58 D C 0.151 176.319 176.300 -0.219 0.000 1.101 58 D CA 0.178 54.132 54.000 -0.078 0.000 0.837 58 D CB 0.042 40.763 40.800 -0.132 0.000 0.938 58 D HN 0.222 nan 8.370 nan 0.000 0.508 59 H N -0.469 118.579 119.070 -0.037 0.000 2.771 59 H HA 0.422 4.978 4.556 -0.000 0.000 0.367 59 H C -0.388 174.919 175.328 -0.035 0.000 1.172 59 H CA -0.547 55.472 56.048 -0.048 0.000 1.186 59 H CB 2.109 31.829 29.762 -0.069 0.000 1.790 59 H HN -0.170 nan 8.280 nan 0.000 0.556 60 T N 2.146 116.753 114.554 0.089 0.000 2.770 60 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 60 T C 0.081 174.786 174.700 0.008 0.000 0.988 60 T CA -0.580 61.535 62.100 0.026 0.000 0.957 60 T CB 0.918 69.775 68.868 -0.018 0.000 0.930 60 T HN 0.149 nan 8.240 nan 0.000 0.443 61 V N 5.339 125.251 119.914 -0.003 0.000 2.539 61 V HA 0.615 4.735 4.120 -0.000 0.000 0.292 61 V C -0.419 175.645 176.094 -0.050 0.000 1.045 61 V CA -0.617 61.663 62.300 -0.033 0.000 0.945 61 V CB 1.229 33.038 31.823 -0.024 0.000 0.993 61 V HN 0.641 nan 8.190 nan 0.000 0.464 62 L N 5.657 126.836 121.223 -0.075 0.000 2.359 62 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 62 L C -2.598 174.222 176.870 -0.084 0.000 1.026 62 L CA -1.712 53.075 54.840 -0.088 0.000 0.828 62 L CB 2.226 44.205 42.059 -0.133 0.000 1.406 62 L HN 0.382 nan 8.230 nan 0.000 0.413 63 P HA 0.176 nan 4.420 nan 0.000 0.276 63 P C -0.281 176.966 177.300 -0.089 0.000 1.252 63 P CA -0.383 62.682 63.100 -0.059 0.000 0.802 63 P CB 0.578 32.255 31.700 -0.037 0.000 1.035 64 G N 1.437 110.200 108.800 -0.062 0.000 2.321 64 G HA2 0.175 4.135 3.960 -0.000 0.000 0.237 64 G HA3 0.175 4.135 3.960 -0.000 0.000 0.237 64 G C 0.296 175.116 174.900 -0.133 0.000 1.282 64 G CA -0.309 44.742 45.100 -0.081 0.000 0.886 64 G HN 0.376 nan 8.290 nan 0.000 0.528 70 V N 0.949 120.621 119.914 -0.405 0.000 3.040 70 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 70 V C -0.613 175.116 176.094 -0.608 0.000 1.115 70 V CA -0.757 61.286 62.300 -0.428 0.000 0.998 70 V CB 2.504 34.016 31.823 -0.518 0.000 1.042 70 V HN 0.714 nan 8.190 nan 0.000 0.433 71 H N 2.525 121.602 119.070 0.011 0.000 2.379 71 H HA 0.427 4.983 4.556 -0.000 0.000 0.229 71 H C -0.932 174.559 175.328 0.272 0.000 1.423 71 H CA -0.559 55.539 56.048 0.084 0.000 1.375 71 H CB 0.269 30.105 29.762 0.123 0.000 1.592 71 H HN 0.590 nan 8.280 nan 0.000 0.507 72 F N 1.040 121.098 119.950 0.180 0.000 2.607 72 F HA 0.261 4.788 4.527 -0.000 0.000 0.374 72 F C 1.703 177.625 175.800 0.203 0.000 1.104 72 F CA 1.473 59.484 58.000 0.017 0.000 1.296 72 F CB 0.423 39.404 39.000 -0.032 0.000 1.085 72 F HN 0.704 nan 8.300 nan 0.000 0.584 73 G N 1.585 110.751 108.800 0.610 0.000 2.211 73 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.201 73 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.201 73 G C -0.275 174.850 174.900 0.375 0.000 0.997 73 G CA 0.041 45.346 45.100 0.341 0.000 0.652 73 G HN 0.867 nan 8.290 nan 0.000 0.500 74 Q N -0.504 119.579 119.800 0.473 0.000 2.462 74 Q HA 0.772 5.112 4.340 -0.000 0.000 0.285 74 Q C -1.690 174.459 176.000 0.248 0.000 1.035 74 Q CA -0.997 54.997 55.803 0.318 0.000 0.799 74 Q CB 1.874 30.728 28.738 0.193 0.000 1.452 74 Q HN 0.248 nan 8.270 nan 0.000 0.404 75 E N 1.504 121.790 120.200 0.144 0.000 2.313 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.280 75 E C -1.855 174.783 176.600 0.063 0.000 0.898 75 E CA -0.586 55.839 56.400 0.042 0.000 0.803 75 E CB 1.717 31.436 29.700 0.031 0.000 1.286 75 E HN 0.549 nan 8.360 nan 0.000 0.401 76 Y N 2.704 122.999 120.300 -0.008 0.000 2.721 76 Y HA -0.085 4.465 4.550 -0.000 0.000 0.329 76 Y C 0.047 176.011 175.900 0.107 0.000 1.211 76 Y CA 1.118 59.261 58.100 0.072 0.000 1.512 76 Y CB 0.415 38.970 38.460 0.159 0.000 1.249 76 Y HN 0.421 nan 8.280 nan 0.000 0.549 77 Q N 3.286 122.771 119.800 -0.526 0.000 2.377 77 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 77 Q C -0.378 175.189 176.000 -0.723 0.000 1.077 77 Q CA -1.113 54.464 55.803 -0.376 0.000 0.820 77 Q CB 1.837 30.428 28.738 -0.244 0.000 1.347 77 Q HN 0.794 nan 8.270 nan 0.000 0.444 78 S N 0.612 115.833 115.700 -0.798 0.000 2.580 78 S HA 0.042 4.511 4.470 -0.000 0.000 0.266 78 S C 0.784 175.058 174.600 -0.544 0.000 1.354 78 S CA -0.218 57.323 58.200 -1.099 0.000 1.008 78 S CB 0.767 63.382 63.200 -0.975 0.000 0.898 78 S HN 0.629 nan 8.310 nan 0.000 0.555 79 K N 1.053 121.212 120.400 -0.400 0.000 2.063 79 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 79 K C 2.446 178.947 176.600 -0.166 0.000 1.048 79 K CA 1.479 57.641 56.287 -0.210 0.000 0.928 79 K CB -0.748 31.684 32.500 -0.114 0.000 0.713 79 K HN 0.748 nan 8.250 nan 0.000 0.442 80 A N 1.081 123.805 122.820 -0.161 0.000 1.969 80 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 80 A C 1.986 179.508 177.584 -0.102 0.000 1.169 80 A CA 1.247 53.222 52.037 -0.104 0.000 0.635 80 A CB -0.134 18.822 19.000 -0.074 0.000 0.810 80 A HN 0.203 nan 8.150 nan 0.000 0.445 81 Q N -0.546 119.169 119.800 -0.142 0.000 2.339 81 Q HA 0.256 4.596 4.340 -0.000 0.000 0.205 81 Q C 1.082 177.013 176.000 -0.116 0.000 0.925 81 Q CA 0.666 56.404 55.803 -0.110 0.000 0.898 81 Q CB -0.575 28.102 28.738 -0.102 0.000 1.013 81 Q HN 0.566 nan 8.270 nan 0.000 0.504 82 A N 4.333 127.052 122.820 -0.168 0.000 2.546 82 A HA 0.196 4.516 4.320 -0.000 0.000 0.243 82 A C -1.785 175.741 177.584 -0.097 0.000 1.063 82 A CA -0.746 51.197 52.037 -0.157 0.000 0.757 82 A CB -0.474 18.400 19.000 -0.211 0.000 0.991 82 A HN 0.035 nan 8.150 nan 0.000 0.503 83 P HA 0.123 nan 4.420 nan 0.000 0.272 83 P C 0.770 178.043 177.300 -0.045 0.000 1.230 83 P CA -0.554 62.518 63.100 -0.047 0.000 0.788 83 P CB 0.488 32.169 31.700 -0.032 0.000 0.949 84 I N -0.337 120.213 120.570 -0.033 0.000 2.286 84 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 84 I C 1.322 177.424 176.117 -0.023 0.000 1.115 84 I CA 1.802 63.085 61.300 -0.028 0.000 1.392 84 I CB -1.181 36.807 38.000 -0.020 0.000 1.065 84 I HN 0.578 nan 8.210 nan 0.000 0.418 85 K N -0.080 120.308 120.400 -0.020 0.000 2.556 85 K HA 0.642 4.962 4.320 -0.000 0.000 0.274 85 K C -1.493 175.099 176.600 -0.013 0.000 0.966 85 K CA -0.749 55.529 56.287 -0.016 0.000 0.865 85 K CB 2.654 35.148 32.500 -0.011 0.000 1.444 85 K HN -0.269 nan 8.250 nan 0.000 0.433 86 V N 1.792 121.701 119.914 -0.009 0.000 2.419 86 V HA 0.226 4.345 4.120 -0.000 0.000 0.287 86 V C -0.441 175.653 176.094 -0.001 0.000 1.017 86 V CA -0.903 61.395 62.300 -0.003 0.000 0.844 86 V CB 1.144 32.969 31.823 0.003 0.000 1.011 86 V HN 0.735 nan 8.190 nan 0.000 0.429 87 E N 3.009 123.207 120.200 -0.002 0.000 2.409 87 E HA 0.220 4.570 4.350 -0.000 0.000 0.257 87 E C 1.036 177.636 176.600 0.001 0.000 1.150 87 E CA -0.193 56.205 56.400 -0.002 0.000 0.942 87 E CB 1.225 30.922 29.700 -0.005 0.000 0.979 87 E HN 0.447 nan 8.360 nan 0.000 0.447 88 R N 0.804 121.305 120.500 0.001 0.000 2.096 88 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 88 R C 0.476 176.776 176.300 -0.000 0.000 1.127 88 R CA 0.911 57.013 56.100 0.004 0.000 0.968 88 R CB -0.094 30.208 30.300 0.003 0.000 0.861 88 R HN 0.486 nan 8.270 nan 0.000 0.440 92 A N 1.236 124.051 122.820 -0.009 0.000 1.877 92 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 92 A C 1.919 179.467 177.584 -0.060 0.000 1.186 92 A CA 1.470 53.495 52.037 -0.021 0.000 0.620 92 A CB -0.607 18.383 19.000 -0.016 0.000 0.822 92 A HN 0.333 nan 8.150 nan 0.000 0.443 93 I N -0.239 120.292 120.570 -0.065 0.000 2.163 93 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 93 I C 2.340 178.369 176.117 -0.147 0.000 1.085 93 I CA 1.308 62.556 61.300 -0.087 0.000 1.347 93 I CB -0.327 37.633 38.000 -0.065 0.000 1.044 93 I HN 0.295 nan 8.210 nan 0.000 0.408 94 L N 0.289 121.402 121.223 -0.184 0.000 2.141 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 94 L C 2.801 179.287 176.870 -0.640 0.000 1.094 94 L CA 1.047 55.655 54.840 -0.388 0.000 0.763 94 L CB -0.741 41.128 42.059 -0.317 0.000 0.908 94 L HN 0.243 nan 8.230 nan 0.000 0.437 95 A N 0.482 123.113 122.820 -0.315 0.000 1.933 95 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 95 A C 2.484 179.913 177.584 -0.260 0.000 1.175 95 A CA 2.177 54.099 52.037 -0.192 0.000 0.628 95 A CB -0.949 18.057 19.000 0.010 0.000 0.814 95 A HN 0.530 nan 8.150 nan 0.000 0.444 96 T N -2.333 112.098 114.554 -0.204 0.000 2.720 96 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 96 T C 1.833 176.432 174.700 -0.170 0.000 1.037 96 T CA 1.630 63.627 62.100 -0.172 0.000 1.144 96 T CB -0.414 68.377 68.868 -0.127 0.000 0.864 96 T HN 0.436 nan 8.240 nan 0.000 0.444 97 Q N 0.756 120.446 119.800 -0.183 0.000 2.083 97 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 97 Q C 2.275 178.251 176.000 -0.040 0.000 0.969 97 Q CA 1.718 57.476 55.803 -0.075 0.000 0.838 97 Q CB -0.737 27.957 28.738 -0.074 0.000 0.900 97 Q HN 0.827 nan 8.270 nan 0.000 0.436 98 H N 0.377 119.307 119.070 -0.233 0.000 2.353 98 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 98 H C 1.996 176.875 175.328 -0.748 0.000 1.090 98 H CA 0.822 56.621 56.048 -0.415 0.000 1.327 98 H CB 0.182 29.564 29.762 -0.632 0.000 1.383 98 H HN 0.323 nan 8.280 nan 0.000 0.508 99 A N 0.732 122.974 122.820 -0.963 0.000 1.898 99 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 99 A C 2.113 179.492 177.584 -0.343 0.000 1.181 99 A CA 1.351 52.647 52.037 -1.236 0.000 0.620 99 A CB -0.861 17.587 19.000 -0.919 0.000 0.819 99 A HN 0.494 nan 8.150 nan 0.000 0.442 100 Y N 1.191 121.349 120.300 -0.237 0.000 2.145 100 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 100 Y C 2.518 178.463 175.900 0.075 0.000 1.145 100 Y CA 2.102 60.190 58.100 -0.020 0.000 1.148 100 Y CB -0.395 38.053 38.460 -0.020 0.000 0.981 100 Y HN 0.203 nan 8.280 nan 0.000 0.507 101 V N -3.279 116.608 119.914 -0.045 0.000 2.626 101 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 101 V C 1.903 178.001 176.094 0.007 0.000 1.067 101 V CA 2.340 64.611 62.300 -0.048 0.000 1.081 101 V CB -1.414 30.466 31.823 0.094 0.000 0.686 101 V HN 0.409 nan 8.190 nan 0.000 0.468 102 T N 0.524 115.117 114.554 0.065 0.000 2.857 102 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 102 T C 1.509 176.363 174.700 0.257 0.000 1.048 102 T CA 1.867 64.087 62.100 0.199 0.000 1.139 102 T CB -0.411 68.653 68.868 0.325 0.000 0.874 102 T HN 0.585 nan 8.240 nan 0.000 0.455 103 F N 2.387 122.324 119.950 -0.021 0.000 2.113 103 F HA 0.072 4.599 4.527 -0.000 0.000 0.297 103 F C 2.215 177.937 175.800 -0.130 0.000 1.103 103 F CA 1.186 59.150 58.000 -0.061 0.000 1.248 103 F CB -0.274 38.626 39.000 -0.167 0.000 0.999 103 F HN -0.060 nan 8.300 nan 0.000 0.475 104 K N 0.119 120.291 120.400 -0.380 0.000 2.280 104 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 104 K C 1.888 178.358 176.600 -0.217 0.000 1.047 104 K CA 1.368 57.383 56.287 -0.454 0.000 0.942 104 K CB -0.336 31.855 32.500 -0.514 0.000 0.739 104 K HN 0.404 nan 8.250 nan 0.000 0.457 105 S N -1.360 114.315 115.700 -0.041 0.000 2.603 105 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 105 S C 1.170 175.835 174.600 0.108 0.000 0.967 105 S CA 0.442 58.698 58.200 0.094 0.000 0.920 105 S CB 0.374 63.733 63.200 0.264 0.000 0.773 105 S HN 0.528 nan 8.310 nan 0.000 0.529 106 G N 0.029 108.818 108.800 -0.018 0.000 2.211 106 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.201 106 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.201 106 G C -0.241 174.538 174.900 -0.202 0.000 0.997 106 G CA -0.445 44.567 45.100 -0.146 0.000 0.652 106 G HN 0.437 nan 8.290 nan 0.000 0.500 107 F N 2.832 122.806 119.950 0.041 0.000 2.368 107 F HA 0.455 4.981 4.527 -0.000 0.000 0.362 107 F C 1.844 177.777 175.800 0.221 0.000 1.137 107 F CA 0.464 58.536 58.000 0.119 0.000 1.161 107 F CB 1.420 40.519 39.000 0.165 0.000 1.265 107 F HN 0.086 nan 8.300 nan 0.000 0.530 108 T N -2.147 112.568 114.554 0.268 0.000 3.067 108 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 108 T C 0.674 175.547 174.700 0.288 0.000 1.105 108 T CA 0.383 62.701 62.100 0.363 0.000 1.104 108 T CB -0.086 68.924 68.868 0.237 0.000 0.925 108 T HN 0.387 nan 8.240 nan 0.000 0.498 109 T N 1.989 116.708 114.554 0.276 0.000 2.916 109 T HA 0.652 5.002 4.350 -0.000 0.000 0.298 109 T C -0.942 173.930 174.700 0.287 0.000 1.031 109 T CA -0.678 61.584 62.100 0.269 0.000 0.993 109 T CB 2.189 71.211 68.868 0.257 0.000 1.045 109 T HN 0.418 nan 8.240 nan 0.000 0.454 110 V N 0.756 120.826 119.914 0.261 0.000 3.114 110 V HA 0.781 4.900 4.120 -0.000 0.000 0.308 110 V C -0.916 175.254 176.094 0.127 0.000 1.168 110 V CA -1.409 60.988 62.300 0.161 0.000 1.015 110 V CB 2.293 34.164 31.823 0.080 0.000 1.050 110 V HN 0.851 nan 8.190 nan 0.000 0.433 111 R N 2.015 122.509 120.500 -0.010 0.000 2.320 111 R HA 0.474 4.814 4.340 -0.000 0.000 0.319 111 R C -0.521 175.689 176.300 -0.151 0.000 0.969 111 R CA -0.469 55.606 56.100 -0.041 0.000 0.857 111 R CB 1.418 31.575 30.300 -0.237 0.000 1.160 111 R HN 0.973 nan 8.270 nan 0.000 0.491 112 Q N 3.477 123.216 119.800 -0.102 0.000 2.307 112 Q HA 0.168 4.508 4.340 -0.000 0.000 0.259 112 Q C -0.283 175.661 176.000 -0.095 0.000 0.998 112 Q CA -0.378 55.302 55.803 -0.205 0.000 0.923 112 Q CB 1.225 29.877 28.738 -0.143 0.000 1.196 112 Q HN 0.545 nan 8.270 nan 0.000 0.416 113 V N 1.929 121.683 119.914 -0.266 0.000 2.622 113 V HA 0.834 4.954 4.120 -0.000 0.000 0.296 113 V C 0.140 176.250 176.094 0.028 0.000 1.174 113 V CA 0.038 62.255 62.300 -0.138 0.000 1.391 113 V CB -0.313 31.302 31.823 -0.346 0.000 1.553 113 V HN 0.796 nan 8.190 nan 0.000 0.581 114 G N 1.702 110.580 108.800 0.131 0.000 2.542 114 G HA2 0.433 4.393 3.960 -0.000 0.000 0.391 114 G HA3 0.433 4.393 3.960 -0.000 0.000 0.391 114 G C -1.334 173.705 174.900 0.230 0.000 1.551 114 G CA -0.109 45.116 45.100 0.208 0.000 0.946 114 G HN 1.196 nan 8.290 nan 0.000 0.662 115 D N -1.005 119.461 120.400 0.109 0.000 2.713 115 D HA 0.578 5.218 4.640 -0.000 0.000 0.306 115 D C 1.358 177.683 176.300 0.042 0.000 1.299 115 D CA 0.207 54.259 54.000 0.086 0.000 0.823 115 D CB 0.175 41.041 40.800 0.111 0.000 1.353 115 D HN 0.945 nan 8.370 nan 0.000 0.447 116 S N -1.426 114.294 115.700 0.034 0.000 2.462 116 S HA 0.187 4.657 4.470 -0.000 0.000 0.243 116 S C 1.578 176.188 174.600 0.017 0.000 1.003 116 S CA 1.491 59.702 58.200 0.018 0.000 0.970 116 S CB -0.608 62.602 63.200 0.016 0.000 0.762 116 S HN 1.421 nan 8.310 nan 0.000 0.510 117 G N 0.085 108.899 108.800 0.023 0.000 4.077 117 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.199 117 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.199 117 G C 0.326 175.233 174.900 0.013 0.000 1.302 117 G CA 0.138 45.247 45.100 0.015 0.000 0.918 117 G HN 0.311 nan 8.290 nan 0.000 0.369 118 L N 2.263 123.494 121.223 0.014 0.000 3.069 118 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 118 L C 2.384 179.265 176.870 0.019 0.000 1.201 118 L CA 0.486 55.331 54.840 0.009 0.000 1.015 118 L CB 0.498 42.556 42.059 -0.002 0.000 1.371 118 L HN 0.234 nan 8.230 nan 0.000 0.574 119 V N 0.790 120.725 119.914 0.036 0.000 2.221 119 V HA -0.216 3.904 4.120 -0.000 0.000 0.242 119 V C 2.726 178.858 176.094 0.063 0.000 1.041 119 V CA 1.988 64.318 62.300 0.050 0.000 0.995 119 V CB -0.784 31.084 31.823 0.075 0.000 0.635 119 V HN 0.464 nan 8.190 nan 0.000 0.448 120 A N -0.308 122.561 122.820 0.083 0.000 1.940 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 120 A C 2.191 179.805 177.584 0.050 0.000 1.176 120 A CA 2.010 54.103 52.037 0.092 0.000 0.631 120 A CB -0.677 18.373 19.000 0.083 0.000 0.814 120 A HN 0.529 nan 8.150 nan 0.000 0.446 121 I N -0.292 120.295 120.570 0.029 0.000 2.179 121 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 121 I C 2.684 178.797 176.117 -0.006 0.000 1.088 121 I CA 1.601 62.903 61.300 0.004 0.000 1.357 121 I CB -0.255 37.740 38.000 -0.008 0.000 1.051 121 I HN 0.238 nan 8.210 nan 0.000 0.409 122 S N 0.590 116.290 115.700 -0.001 0.000 2.383 122 S HA -0.141 4.328 4.470 -0.000 0.000 0.227 122 S C 1.876 176.468 174.600 -0.012 0.000 1.026 122 S CA 1.022 59.216 58.200 -0.010 0.000 0.981 122 S CB -0.346 62.849 63.200 -0.008 0.000 0.818 122 S HN 0.269 nan 8.310 nan 0.000 0.472 123 L N 2.359 123.583 121.223 0.002 0.000 2.056 123 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 123 L C 2.379 179.236 176.870 -0.021 0.000 1.078 123 L CA 1.664 56.501 54.840 -0.004 0.000 0.749 123 L CB -0.633 41.446 42.059 0.034 0.000 0.901 123 L HN 0.172 nan 8.230 nan 0.000 0.433 124 R N -0.528 119.962 120.500 -0.016 0.000 2.080 124 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 124 R C 1.847 178.107 176.300 -0.067 0.000 1.137 124 R CA 2.113 58.180 56.100 -0.055 0.000 0.943 124 R CB -0.463 29.796 30.300 -0.069 0.000 0.846 124 R HN 0.393 nan 8.270 nan 0.000 0.431 125 D N 0.251 120.621 120.400 -0.050 0.000 2.144 125 D HA -0.117 4.522 4.640 -0.000 0.000 0.199 125 D C 1.735 178.009 176.300 -0.043 0.000 0.984 125 D CA 1.497 55.470 54.000 -0.045 0.000 0.834 125 D CB -0.251 40.528 40.800 -0.036 0.000 0.955 125 D HN 0.429 nan 8.370 nan 0.000 0.465 126 A N 0.530 123.325 122.820 -0.041 0.000 1.898 126 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 126 A C 2.362 179.916 177.584 -0.049 0.000 1.181 126 A CA 0.775 52.787 52.037 -0.041 0.000 0.620 126 A CB -0.597 18.378 19.000 -0.042 0.000 0.819 126 A HN 0.171 nan 8.150 nan 0.000 0.442 127 I N -0.024 120.506 120.570 -0.065 0.000 2.202 127 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 127 I C 2.115 178.189 176.117 -0.071 0.000 1.091 127 I CA 1.567 62.815 61.300 -0.086 0.000 1.368 127 I CB -0.562 37.362 38.000 -0.127 0.000 1.058 127 I HN 0.425 nan 8.210 nan 0.000 0.410 128 N N 0.318 118.975 118.700 -0.071 0.000 2.364 128 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 128 N C 1.422 176.914 175.510 -0.030 0.000 1.022 128 N CA 1.341 54.358 53.050 -0.056 0.000 0.883 128 N CB -0.041 38.406 38.487 -0.066 0.000 0.965 128 N HN 0.354 nan 8.380 nan 0.000 0.438 129 S N -0.703 114.980 115.700 -0.028 0.000 2.597 129 S HA 0.290 4.760 4.470 -0.000 0.000 0.224 129 S C 1.266 175.859 174.600 -0.011 0.000 0.955 129 S CA 0.038 58.228 58.200 -0.017 0.000 0.933 129 S CB 0.512 63.702 63.200 -0.018 0.000 0.788 129 S HN 0.370 nan 8.310 nan 0.000 0.488 130 G N 2.058 110.852 108.800 -0.010 0.000 2.160 130 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 130 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 130 G C 0.878 175.775 174.900 -0.004 0.000 1.008 130 G CA 0.445 45.546 45.100 0.002 0.000 0.724 130 G HN 0.444 nan 8.290 nan 0.000 0.514 131 K N -0.602 119.787 120.400 -0.019 0.000 2.217 131 K HA 0.214 4.534 4.320 -0.000 0.000 0.202 131 K C 1.478 178.060 176.600 -0.030 0.000 1.051 131 K CA 1.668 57.940 56.287 -0.024 0.000 0.952 131 K CB -0.177 32.305 32.500 -0.030 0.000 0.736 131 K HN 1.118 nan 8.250 nan 0.000 0.453 132 L N -4.980 116.222 121.223 -0.035 0.000 2.838 132 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 132 L C -1.333 175.510 176.870 -0.045 0.000 1.040 132 L CA -1.299 53.514 54.840 -0.044 0.000 0.906 132 L CB 1.530 43.545 42.059 -0.074 0.000 1.501 132 L HN -0.227 nan 8.230 nan 0.000 0.407 133 A N -0.095 122.707 122.820 -0.029 0.000 2.316 133 A HA 0.957 5.277 4.320 -0.000 0.000 0.284 133 A C 0.317 177.787 177.584 -0.189 0.000 1.115 133 A CA 0.413 52.418 52.037 -0.053 0.000 0.812 133 A CB 0.523 19.632 19.000 0.181 0.000 1.064 133 A HN 1.596 nan 8.150 nan 0.000 0.489 134 G N 0.685 109.103 108.800 -0.637 0.000 2.320 134 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 134 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 134 G C -3.453 170.749 174.900 -1.164 0.000 1.306 134 G CA -0.363 44.310 45.100 -0.710 0.000 0.836 134 G HN 0.621 nan 8.290 nan 0.000 0.517 135 P HA 0.393 nan 4.420 nan 0.000 0.279 135 P C -0.698 176.519 177.300 -0.139 0.000 1.276 135 P CA -0.518 62.437 63.100 -0.242 0.000 0.801 135 P CB 1.126 32.938 31.700 0.186 0.000 1.127 136 R N 0.594 121.079 120.500 -0.026 0.000 2.316 136 R HA 0.412 4.751 4.340 -0.000 0.000 0.314 136 R C 0.003 176.251 176.300 -0.087 0.000 1.069 136 R CA -0.198 55.854 56.100 -0.080 0.000 0.959 136 R CB -0.223 30.096 30.300 0.031 0.000 0.987 136 R HN 0.464 nan 8.270 nan 0.000 0.446 137 I N 3.931 124.363 120.570 -0.231 0.000 2.377 137 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 137 I C -0.604 175.286 176.117 -0.378 0.000 0.987 137 I CA -0.598 60.616 61.300 -0.143 0.000 1.185 137 I CB 1.149 39.144 38.000 -0.010 0.000 1.341 137 I HN 0.396 nan 8.210 nan 0.000 0.455 138 F N 4.918 124.933 119.950 0.108 0.000 2.445 138 F HA 0.628 5.155 4.527 -0.000 0.000 0.348 138 F C 0.405 176.349 175.800 0.241 0.000 1.125 138 F CA -0.500 57.619 58.000 0.200 0.000 0.983 138 F CB 1.619 40.764 39.000 0.241 0.000 1.198 138 F HN 0.420 nan 8.300 nan 0.000 0.436 139 A N 1.655 124.658 122.820 0.306 0.000 2.320 139 A HA 0.827 5.147 4.320 -0.000 0.000 0.334 139 A C 0.378 178.061 177.584 0.165 0.000 1.147 139 A CA -0.114 52.051 52.037 0.212 0.000 0.820 139 A CB 1.291 20.347 19.000 0.093 0.000 1.218 139 A HN 0.870 nan 8.150 nan 0.000 0.482 140 A N 0.660 123.563 122.820 0.139 0.000 2.343 140 A HA 0.539 4.859 4.320 -0.000 0.000 0.223 140 A C 1.463 179.043 177.584 -0.007 0.000 1.214 140 A CA 1.216 53.260 52.037 0.012 0.000 0.900 140 A CB -0.927 18.148 19.000 0.125 0.000 0.942 140 A HN 2.778 nan 8.150 nan 0.000 0.507 141 G N 0.424 109.239 108.800 0.023 0.000 2.547 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.271 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.271 141 G C 0.107 175.023 174.900 0.026 0.000 1.209 141 G CA 0.372 45.481 45.100 0.015 0.000 0.959 141 G HN 0.911 nan 8.290 nan 0.000 0.563 142 K N 1.343 121.752 120.400 0.014 0.000 2.379 142 K HA 0.528 4.848 4.320 -0.000 0.000 0.284 142 K C 0.655 177.270 176.600 0.025 0.000 1.044 142 K CA 0.741 57.039 56.287 0.019 0.000 0.974 142 K CB 0.083 32.590 32.500 0.013 0.000 0.962 142 K HN 0.608 nan 8.250 nan 0.000 0.474 143 T N 5.401 119.975 114.554 0.034 0.000 2.916 143 T HA 0.164 4.514 4.350 -0.000 0.000 0.303 143 T C 0.457 175.191 174.700 0.057 0.000 1.025 143 T CA -0.044 62.084 62.100 0.047 0.000 1.142 143 T CB 0.070 68.966 68.868 0.047 0.000 0.947 143 T HN 0.432 nan 8.240 nan 0.000 0.544 144 I N 2.639 123.260 120.570 0.085 0.000 2.396 144 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 144 I C 0.466 176.737 176.117 0.258 0.000 0.999 144 I CA -0.496 60.890 61.300 0.143 0.000 1.310 144 I CB 1.086 39.182 38.000 0.160 0.000 1.404 144 I HN 0.672 nan 8.210 nan 0.000 0.496 145 A N 3.962 126.913 122.820 0.218 0.000 2.569 145 A HA 0.825 5.145 4.320 -0.000 0.000 0.290 145 A C -0.348 177.252 177.584 0.027 0.000 1.136 145 A CA -0.583 51.592 52.037 0.230 0.000 0.710 145 A CB 1.645 20.724 19.000 0.131 0.000 1.303 145 A HN 0.661 nan 8.150 nan 0.000 0.413 146 T N -1.482 113.020 114.554 -0.086 0.000 2.927 146 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 146 T C 0.264 174.926 174.700 -0.062 0.000 0.998 146 T CA -0.207 61.783 62.100 -0.183 0.000 1.019 146 T CB 0.695 69.372 68.868 -0.319 0.000 1.061 146 T HN 0.668 nan 8.240 nan 0.000 0.518 147 T N 1.893 116.415 114.554 -0.054 0.000 2.765 147 T HA 0.332 4.682 4.350 -0.000 0.000 0.275 147 T C 1.620 176.320 174.700 0.000 0.000 1.007 147 T CA 1.367 63.460 62.100 -0.011 0.000 1.175 147 T CB -0.688 68.174 68.868 -0.011 0.000 0.993 147 T HN 1.469 nan 8.240 nan 0.000 0.510 148 G N 2.802 111.606 108.800 0.007 0.000 2.184 148 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.264 148 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.264 148 G C 0.574 175.488 174.900 0.023 0.000 0.975 148 G CA 0.071 45.176 45.100 0.008 0.000 0.642 148 G HN 1.166 nan 8.290 nan 0.000 0.536 149 G N -1.324 107.496 108.800 0.033 0.000 2.699 149 G HA2 0.372 4.332 3.960 -0.000 0.000 0.246 149 G HA3 0.372 4.332 3.960 -0.000 0.000 0.246 149 G C 0.700 175.650 174.900 0.083 0.000 1.219 149 G CA 0.788 45.936 45.100 0.081 0.000 0.866 149 G HN 0.698 nan 8.290 nan 0.000 0.572 150 H N 0.487 119.567 119.070 0.016 0.000 2.394 150 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 150 H C 2.248 177.537 175.328 -0.064 0.000 1.113 150 H CA 2.407 58.429 56.048 -0.044 0.000 1.277 150 H CB 0.108 29.787 29.762 -0.138 0.000 1.370 150 H HN 0.432 nan 8.280 nan 0.000 0.506 151 A N -0.106 122.635 122.820 -0.132 0.000 2.460 151 A HA 0.118 4.438 4.320 -0.000 0.000 0.258 151 A C 0.245 177.776 177.584 -0.088 0.000 1.300 151 A CA 0.102 52.034 52.037 -0.175 0.000 0.913 151 A CB -0.051 18.900 19.000 -0.080 0.000 1.031 151 A HN 0.410 nan 8.150 nan 0.000 0.512 152 D N 1.570 121.930 120.400 -0.067 0.000 2.338 152 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 152 D C -1.419 174.830 176.300 -0.084 0.000 1.237 152 D CA -1.639 52.331 54.000 -0.051 0.000 0.883 152 D CB 1.290 42.065 40.800 -0.042 0.000 1.087 152 D HN 0.165 nan 8.370 nan 0.000 0.485 153 P HA -0.066 nan 4.420 nan 0.000 0.239 153 P C 0.704 177.945 177.300 -0.099 0.000 1.184 153 P CA 0.676 63.732 63.100 -0.074 0.000 0.760 153 P CB 0.026 31.700 31.700 -0.042 0.000 0.884 154 T N -5.505 108.959 114.554 -0.150 0.000 3.105 154 T HA 0.146 4.496 4.350 -0.000 0.000 0.253 154 T C 0.822 175.258 174.700 -0.439 0.000 1.047 154 T CA -0.503 61.417 62.100 -0.300 0.000 0.944 154 T CB -0.495 68.149 68.868 -0.372 0.000 1.016 154 T HN -0.117 nan 8.240 nan 0.000 0.544 155 N N 1.872 120.420 118.700 -0.254 0.000 2.371 155 N HA 0.374 5.114 4.740 -0.000 0.000 0.243 155 N C 1.418 176.834 175.510 -0.156 0.000 1.287 155 N CA 1.352 54.283 53.050 -0.198 0.000 0.911 155 N CB 0.221 38.646 38.487 -0.103 0.000 1.142 155 N HN 0.512 nan 8.380 nan 0.000 0.451 156 G N 0.042 108.782 108.800 -0.099 0.000 2.179 156 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 156 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 156 G C -0.264 174.611 174.900 -0.043 0.000 1.010 156 G CA 0.486 45.558 45.100 -0.047 0.000 0.736 156 G HN 0.542 nan 8.290 nan 0.000 0.513 157 K N -0.071 120.283 120.400 -0.077 0.000 2.397 157 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 157 K C 0.524 177.220 176.600 0.160 0.000 0.932 157 K CA -0.288 56.009 56.287 0.017 0.000 0.795 157 K CB 2.076 34.572 32.500 -0.008 0.000 1.159 157 K HN 0.503 nan 8.250 nan 0.000 0.424 158 A N 2.060 124.968 122.820 0.147 0.000 2.507 158 A HA 0.041 4.361 4.320 -0.000 0.000 0.235 158 A C 1.555 179.256 177.584 0.196 0.000 1.070 158 A CA -0.234 51.888 52.037 0.142 0.000 0.768 158 A CB 0.168 19.211 19.000 0.073 0.000 1.011 158 A HN 0.601 nan 8.150 nan 0.000 0.502 159 V N 1.558 121.541 119.914 0.115 0.000 2.236 159 V HA -0.292 3.827 4.120 -0.000 0.000 0.255 159 V C 1.640 177.597 176.094 -0.228 0.000 1.068 159 V CA 2.616 64.889 62.300 -0.046 0.000 1.044 159 V CB -0.716 31.092 31.823 -0.025 0.000 0.653 159 V HN 0.886 nan 8.190 nan 0.000 0.448 160 D N -0.916 119.415 120.400 -0.116 0.000 2.336 160 D HA -0.028 4.612 4.640 -0.000 0.000 0.229 160 D C 1.048 177.287 176.300 -0.101 0.000 1.061 160 D CA 0.566 54.485 54.000 -0.136 0.000 0.875 160 D CB 0.047 40.801 40.800 -0.076 0.000 0.904 160 D HN 0.511 nan 8.370 nan 0.000 0.525 161 D N -0.394 119.985 120.400 -0.035 0.000 2.368 161 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 161 D C -0.594 175.783 176.300 0.129 0.000 1.112 161 D CA -0.315 53.712 54.000 0.044 0.000 0.834 161 D CB 0.076 40.926 40.800 0.082 0.000 0.953 161 D HN 0.223 nan 8.370 nan 0.000 0.505 162 Y N -2.550 117.691 120.300 -0.100 0.000 2.641 162 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 162 Y C -1.692 174.087 175.900 -0.201 0.000 1.174 162 Y CA -1.378 56.655 58.100 -0.113 0.000 1.057 162 Y CB 0.716 39.127 38.460 -0.082 0.000 1.322 162 Y HN -0.346 nan 8.280 nan 0.000 0.457 163 D N 1.703 122.070 120.400 -0.055 0.000 2.163 163 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 163 D C -0.962 175.328 176.300 -0.016 0.000 1.035 163 D CA -0.255 53.624 54.000 -0.201 0.000 0.872 163 D CB 1.164 41.920 40.800 -0.072 0.000 1.183 163 D HN 0.528 nan 8.370 nan 0.000 0.445 164 Y N 1.542 121.885 120.300 0.071 0.000 2.729 164 Y HA 0.114 4.664 4.550 -0.000 0.000 0.331 164 Y C -1.512 174.452 175.900 0.107 0.000 1.208 164 Y CA -1.240 56.946 58.100 0.144 0.000 1.521 164 Y CB -0.699 37.802 38.460 0.070 0.000 1.233 164 Y HN 0.068 nan 8.280 nan 0.000 0.539 165 P HA 0.143 nan 4.420 nan 0.000 0.272 165 P C -0.667 176.704 177.300 0.118 0.000 1.223 165 P CA -0.403 62.783 63.100 0.145 0.000 0.784 165 P CB 0.673 32.437 31.700 0.107 0.000 0.923 166 V N -0.294 119.669 119.914 0.083 0.000 2.975 166 V HA 0.421 4.540 4.120 -0.000 0.000 0.318 166 V C -1.934 174.191 176.094 0.052 0.000 1.077 166 V CA -2.266 60.073 62.300 0.066 0.000 1.000 166 V CB 0.944 32.802 31.823 0.058 0.000 1.066 166 V HN 0.300 nan 8.190 nan 0.000 0.452 167 P HA -0.154 nan 4.420 nan 0.000 0.216 167 P C 1.295 178.620 177.300 0.041 0.000 1.154 167 P CA 1.750 64.877 63.100 0.045 0.000 0.865 167 P CB 0.153 31.885 31.700 0.054 0.000 0.789 168 E N -0.724 119.499 120.200 0.039 0.000 2.265 168 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 168 E C 1.763 178.378 176.600 0.025 0.000 0.996 168 E CA 0.928 57.346 56.400 0.029 0.000 0.832 168 E CB -0.644 29.073 29.700 0.028 0.000 0.756 168 E HN 0.452 nan 8.360 nan 0.000 0.491 169 Q N -1.046 118.773 119.800 0.031 0.000 2.403 169 Q HA 0.152 4.491 4.340 -0.000 0.000 0.203 169 Q C 0.728 176.744 176.000 0.027 0.000 0.932 169 Q CA 0.426 56.245 55.803 0.028 0.000 0.945 169 Q CB 0.729 29.488 28.738 0.035 0.000 1.045 169 Q HN 0.376 nan 8.270 nan 0.000 0.511 170 G N 0.113 108.932 108.800 0.032 0.000 2.159 170 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.227 170 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.227 170 G C -0.070 174.857 174.900 0.046 0.000 0.986 170 G CA -0.108 45.015 45.100 0.039 0.000 0.651 170 G HN 0.187 nan 8.290 nan 0.000 0.523 171 V N 1.424 121.360 119.914 0.037 0.000 2.378 171 V HA 0.751 4.871 4.120 -0.000 0.000 0.288 171 V C 0.563 176.663 176.094 0.010 0.000 1.016 171 V CA -0.263 62.052 62.300 0.025 0.000 0.840 171 V CB 1.420 33.262 31.823 0.033 0.000 0.994 171 V HN 1.156 nan 8.190 nan 0.000 0.431 172 V N 2.065 121.961 119.914 -0.031 0.000 3.126 172 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 172 V C -0.864 175.158 176.094 -0.119 0.000 1.138 172 V CA -0.750 61.518 62.300 -0.053 0.000 1.034 172 V CB 2.821 34.621 31.823 -0.038 0.000 1.075 172 V HN 0.749 nan 8.190 nan 0.000 0.442 173 N N 0.871 119.517 118.700 -0.090 0.000 2.503 173 N HA 0.633 5.373 4.740 -0.000 0.000 0.287 173 N C -0.185 175.279 175.510 -0.075 0.000 1.096 173 N CA 0.522 53.508 53.050 -0.107 0.000 0.936 173 N CB 1.917 40.360 38.487 -0.072 0.000 1.570 173 N HN 1.745 nan 8.380 nan 0.000 0.504 174 G N 2.833 111.571 108.800 -0.104 0.000 2.730 174 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 174 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 174 G C -2.056 172.773 174.900 -0.118 0.000 1.343 174 G CA -0.695 44.342 45.100 -0.106 0.000 0.826 174 G HN 0.348 nan 8.290 nan 0.000 0.582 175 P HA -0.098 nan 4.420 nan 0.000 0.219 175 P C 1.316 178.565 177.300 -0.084 0.000 1.150 175 P CA 1.782 64.770 63.100 -0.187 0.000 0.814 175 P CB -0.008 31.496 31.700 -0.326 0.000 0.787 176 Y N 1.044 121.409 120.300 0.108 0.000 2.220 176 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 176 Y C 2.700 178.670 175.900 0.118 0.000 1.129 176 Y CA 0.686 58.842 58.100 0.094 0.000 1.161 176 Y CB -0.784 37.691 38.460 0.025 0.000 0.997 176 Y HN -0.018 nan 8.280 nan 0.000 0.522 177 E N -0.084 120.227 120.200 0.185 0.000 2.204 177 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 177 E C 2.239 178.907 176.600 0.114 0.000 0.989 177 E CA 1.080 57.555 56.400 0.124 0.000 0.824 177 E CB -0.167 29.571 29.700 0.064 0.000 0.756 177 E HN 0.265 nan 8.360 nan 0.000 0.477 178 V N 0.697 120.679 119.914 0.113 0.000 2.295 178 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 178 V C 1.875 178.023 176.094 0.090 0.000 1.049 178 V CA 1.775 64.135 62.300 0.100 0.000 1.024 178 V CB -0.551 31.333 31.823 0.102 0.000 0.648 178 V HN 0.263 nan 8.190 nan 0.000 0.447 179 Y N 0.398 120.732 120.300 0.056 0.000 2.181 179 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 179 Y C 2.471 178.379 175.900 0.013 0.000 1.146 179 Y CA 1.558 59.685 58.100 0.045 0.000 1.164 179 Y CB -0.735 37.782 38.460 0.095 0.000 0.982 179 Y HN 0.208 nan 8.280 nan 0.000 0.515 180 A N -0.118 122.818 122.820 0.193 0.000 1.908 180 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 180 A C 2.430 180.044 177.584 0.049 0.000 1.181 180 A CA 1.975 54.078 52.037 0.109 0.000 0.627 180 A CB -1.287 17.774 19.000 0.102 0.000 0.818 180 A HN 0.419 nan 8.150 nan 0.000 0.445 181 A N -0.764 122.083 122.820 0.045 0.000 1.898 181 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 181 A C 2.240 179.807 177.584 -0.028 0.000 1.181 181 A CA 1.727 53.775 52.037 0.018 0.000 0.620 181 A CB -0.844 18.181 19.000 0.041 0.000 0.819 181 A HN 0.373 nan 8.150 nan 0.000 0.442 182 V N -0.094 119.777 119.914 -0.073 0.000 2.307 182 V HA -0.240 3.879 4.120 -0.000 0.000 0.245 182 V C 2.609 178.573 176.094 -0.217 0.000 1.045 182 V CA 2.191 64.397 62.300 -0.157 0.000 1.024 182 V CB -0.784 30.892 31.823 -0.246 0.000 0.651 182 V HN 0.520 nan 8.190 nan 0.000 0.449 183 R N -0.301 120.055 120.500 -0.239 0.000 2.120 183 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 183 R C 2.375 178.642 176.300 -0.054 0.000 1.123 183 R CA 1.523 57.458 56.100 -0.274 0.000 0.975 183 R CB -0.302 29.896 30.300 -0.170 0.000 0.866 183 R HN 0.445 nan 8.270 nan 0.000 0.446 184 Q N 0.596 120.376 119.800 -0.033 0.000 2.124 184 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 184 Q C 1.748 177.731 176.000 -0.029 0.000 0.977 184 Q CA 1.546 57.342 55.803 -0.012 0.000 0.850 184 Q CB 0.028 28.764 28.738 -0.003 0.000 0.901 184 Q HN -0.047 nan 8.270 nan 0.000 0.429 185 R N -0.904 119.571 120.500 -0.041 0.000 2.092 185 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 185 R C 1.955 178.230 176.300 -0.041 0.000 1.119 185 R CA 1.373 57.443 56.100 -0.050 0.000 0.970 185 R CB -1.088 29.171 30.300 -0.069 0.000 0.864 185 R HN 0.504 nan 8.270 nan 0.000 0.440 186 Y N 1.137 121.342 120.300 -0.157 0.000 2.181 186 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 186 Y C 2.054 177.923 175.900 -0.053 0.000 1.146 186 Y CA 1.868 59.898 58.100 -0.116 0.000 1.164 186 Y CB -0.177 38.167 38.460 -0.193 0.000 0.982 186 Y HN -0.014 nan 8.280 nan 0.000 0.515 187 K N 0.015 120.287 120.400 -0.213 0.000 2.057 187 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 187 K C 1.473 177.950 176.600 -0.206 0.000 1.049 187 K CA 1.821 57.953 56.287 -0.258 0.000 0.931 187 K CB -0.210 32.250 32.500 -0.067 0.000 0.714 187 K HN 0.325 nan 8.250 nan 0.000 0.440 188 D N -0.858 119.464 120.400 -0.130 0.000 2.264 188 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 188 D C 1.041 177.277 176.300 -0.106 0.000 0.966 188 D CA 1.424 55.368 54.000 -0.093 0.000 0.864 188 D CB 0.394 41.160 40.800 -0.056 0.000 0.933 188 D HN 0.561 nan 8.370 nan 0.000 0.499 189 G N -0.118 108.594 108.800 -0.147 0.000 2.148 189 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.157 189 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.157 189 G C 0.397 175.254 174.900 -0.071 0.000 1.012 189 G CA 0.050 45.077 45.100 -0.123 0.000 0.677 189 G HN 0.565 nan 8.290 nan 0.000 0.506 190 A N 0.053 122.832 122.820 -0.068 0.000 2.386 190 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 190 A C 1.139 178.680 177.584 -0.072 0.000 1.082 190 A CA 0.733 52.733 52.037 -0.063 0.000 0.789 190 A CB 0.365 19.309 19.000 -0.093 0.000 1.025 190 A HN 0.202 nan 8.150 nan 0.000 0.490 191 D N 0.868 121.222 120.400 -0.076 0.000 2.271 191 D HA 0.167 4.806 4.640 -0.000 0.000 0.206 191 D C 0.942 176.895 176.300 -0.578 0.000 0.967 191 D CA 1.534 55.487 54.000 -0.077 0.000 0.867 191 D CB 0.437 41.402 40.800 0.274 0.000 0.960 191 D HN 0.670 nan 8.370 nan 0.000 0.509 192 G N -0.108 108.103 108.800 -0.982 0.000 2.827 192 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 192 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 192 G C -1.391 172.969 174.900 -0.900 0.000 1.362 192 G CA -0.438 43.582 45.100 -1.800 0.000 0.809 192 G HN -0.114 nan 8.290 nan 0.000 0.522 193 I N 0.133 120.318 120.570 -0.641 0.000 2.569 193 I HA 0.576 4.746 4.170 -0.000 0.000 0.296 193 I C -0.621 175.506 176.117 0.017 0.000 1.028 193 I CA -0.959 60.217 61.300 -0.205 0.000 1.082 193 I CB 1.963 39.875 38.000 -0.145 0.000 1.264 193 I HN 0.533 nan 8.210 nan 0.000 0.429 194 K N 6.945 127.366 120.400 0.035 0.000 2.443 194 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 194 K C -1.366 175.254 176.600 0.033 0.000 0.933 194 K CA -0.471 55.864 56.287 0.079 0.000 0.792 194 K CB 1.713 34.276 32.500 0.105 0.000 1.185 194 K HN 0.613 nan 8.250 nan 0.000 0.425 195 I N -0.343 120.224 120.570 -0.005 0.000 2.934 195 I HA 0.633 4.803 4.170 -0.000 0.000 0.306 195 I C -0.847 175.269 176.117 -0.002 0.000 1.110 195 I CA -0.889 60.374 61.300 -0.061 0.000 1.019 195 I CB 2.622 40.389 38.000 -0.388 0.000 1.227 195 I HN 0.620 nan 8.210 nan 0.000 0.434 196 T N 1.299 115.907 114.554 0.090 0.000 2.929 196 T HA 0.278 4.628 4.350 -0.000 0.000 0.331 196 T C 0.468 175.300 174.700 0.220 0.000 1.120 196 T CA -0.555 61.666 62.100 0.201 0.000 0.973 196 T CB 1.138 70.110 68.868 0.173 0.000 1.036 196 T HN 0.553 nan 8.240 nan 0.000 0.502 197 V N 3.170 123.134 119.914 0.083 0.000 3.217 197 V HA 0.128 4.248 4.120 -0.000 0.000 0.264 197 V C 1.187 177.417 176.094 0.227 0.000 1.135 197 V CA 1.825 64.170 62.300 0.075 0.000 1.142 197 V CB -0.746 31.034 31.823 -0.071 0.000 0.754 197 V HN 1.145 nan 8.190 nan 0.000 0.484 198 T N -3.682 111.029 114.554 0.261 0.000 2.812 198 T HA 0.647 4.997 4.350 -0.000 0.000 0.294 198 T C 0.323 175.193 174.700 0.284 0.000 1.159 198 T CA -0.081 62.160 62.100 0.235 0.000 1.008 198 T CB 1.256 70.230 68.868 0.176 0.000 1.289 198 T HN 0.278 nan 8.240 nan 0.000 0.514 199 G N -1.091 107.843 108.800 0.225 0.000 2.716 199 G HA2 0.525 4.485 3.960 -0.000 0.000 0.251 199 G HA3 0.525 4.485 3.960 -0.000 0.000 0.251 199 G C 0.265 175.299 174.900 0.224 0.000 1.224 199 G CA -0.164 45.056 45.100 0.200 0.000 0.891 199 G HN 1.122 nan 8.290 nan 0.000 0.561 200 G N -2.434 106.381 108.800 0.024 0.000 2.949 200 G HA2 0.477 4.437 3.960 -0.000 0.000 0.285 200 G HA3 0.477 4.437 3.960 -0.000 0.000 0.285 200 G C 0.374 175.195 174.900 -0.132 0.000 1.395 200 G CA 0.166 45.063 45.100 -0.339 0.000 0.901 200 G HN 0.583 nan 8.290 nan 0.000 0.519 201 V N -0.080 119.741 119.914 -0.155 0.000 2.326 201 V HA 0.069 4.189 4.120 -0.000 0.000 0.238 201 V C 2.547 178.597 176.094 -0.073 0.000 1.038 201 V CA 0.923 63.133 62.300 -0.150 0.000 1.032 201 V CB -0.777 30.877 31.823 -0.283 0.000 0.675 201 V HN 0.508 nan 8.190 nan 0.000 0.467 202 L N 1.699 122.926 121.223 0.007 0.000 2.633 202 L HA 0.043 4.383 4.340 -0.000 0.000 0.235 202 L C 0.950 177.876 176.870 0.094 0.000 1.163 202 L CA 0.094 54.924 54.840 -0.018 0.000 0.859 202 L CB -0.774 41.236 42.059 -0.082 0.000 0.973 202 L HN 0.406 nan 8.230 nan 0.000 0.451 203 S N -1.083 114.714 115.700 0.161 0.000 2.554 203 S HA 0.379 4.849 4.470 -0.000 0.000 0.278 203 S C 0.040 174.681 174.600 0.068 0.000 1.242 203 S CA -0.831 57.411 58.200 0.070 0.000 1.051 203 S CB 2.028 65.287 63.200 0.098 0.000 0.986 203 S HN -0.092 nan 8.310 nan 0.000 0.502 204 V N 2.481 122.418 119.914 0.038 0.000 2.149 204 V HA 0.562 4.681 4.120 -0.000 0.000 0.245 204 V C 0.577 176.687 176.094 0.025 0.000 1.349 204 V CA 0.433 62.755 62.300 0.037 0.000 1.289 204 V CB -1.397 30.442 31.823 0.026 0.000 1.401 204 V HN 1.095 nan 8.190 nan 0.000 0.501 205 A N 3.233 126.076 122.820 0.040 0.000 2.606 205 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 205 A C 0.586 178.193 177.584 0.038 0.000 1.082 205 A CA -0.656 51.405 52.037 0.039 0.000 0.685 205 A CB 1.540 20.572 19.000 0.054 0.000 1.284 205 A HN 0.340 nan 8.150 nan 0.000 0.408 206 K N 0.823 121.243 120.400 0.032 0.000 1.991 206 K HA -0.038 4.282 4.320 -0.000 0.000 0.212 206 K C 1.143 177.757 176.600 0.023 0.000 1.049 206 K CA 2.252 58.554 56.287 0.025 0.000 0.932 206 K CB -0.233 32.280 32.500 0.022 0.000 0.717 206 K HN 0.690 nan 8.250 nan 0.000 0.441 207 S N -1.641 114.080 115.700 0.035 0.000 2.584 207 S HA 0.457 4.926 4.470 -0.000 0.000 0.273 207 S C 0.762 175.391 174.600 0.049 0.000 1.311 207 S CA -0.256 57.966 58.200 0.037 0.000 1.034 207 S CB 1.362 64.591 63.200 0.048 0.000 0.939 207 S HN 0.436 nan 8.310 nan 0.000 0.513 208 G N 1.532 110.353 108.800 0.036 0.000 3.228 208 G HA2 0.267 4.227 3.960 -0.000 0.000 0.245 208 G HA3 0.267 4.227 3.960 -0.000 0.000 0.245 208 G C 0.402 175.367 174.900 0.109 0.000 1.051 208 G CA 0.163 45.280 45.100 0.029 0.000 0.809 208 G HN 0.774 nan 8.290 nan 0.000 0.531 209 Q N -0.507 119.370 119.800 0.129 0.000 1.752 209 Q HA 0.073 4.413 4.340 -0.000 0.000 0.169 209 Q C 0.027 176.107 176.000 0.134 0.000 0.747 209 Q CA -0.415 55.503 55.803 0.191 0.000 0.814 209 Q CB -1.176 27.712 28.738 0.249 0.000 1.218 209 Q HN 0.322 nan 8.270 nan 0.000 0.384 210 N N 2.252 121.010 118.700 0.097 0.000 2.479 210 N HA 0.257 4.997 4.740 -0.000 0.000 0.257 210 N C -2.218 173.354 175.510 0.103 0.000 1.232 210 N CA -1.178 51.918 53.050 0.076 0.000 0.920 210 N CB 0.460 38.980 38.487 0.055 0.000 1.105 210 N HN -0.042 nan 8.380 nan 0.000 0.444 211 P HA -0.002 nan 4.420 nan 0.000 0.270 211 P C -0.894 176.481 177.300 0.125 0.000 1.242 211 P CA 0.320 63.486 63.100 0.111 0.000 0.768 211 P CB 0.788 32.538 31.700 0.082 0.000 0.820 212 Q N 1.688 121.603 119.800 0.192 0.000 2.194 212 Q HA 0.252 4.592 4.340 -0.000 0.000 0.214 212 Q C -0.518 175.586 176.000 0.174 0.000 0.838 212 Q CA 0.127 56.036 55.803 0.176 0.000 0.972 212 Q CB 0.360 29.220 28.738 0.202 0.000 1.131 212 Q HN 0.432 nan 8.270 nan 0.000 0.498 213 F N 0.944 120.918 119.950 0.040 0.000 2.556 213 F HA 0.238 4.765 4.527 -0.000 0.000 0.314 213 F C 0.606 176.417 175.800 0.019 0.000 1.106 213 F CA -1.013 57.004 58.000 0.028 0.000 0.911 213 F CB 1.750 40.769 39.000 0.031 0.000 1.190 213 F HN -0.171 nan 8.300 nan 0.000 0.448 214 T N -0.653 113.969 114.554 0.113 0.000 2.816 214 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 214 T C 0.898 175.664 174.700 0.110 0.000 0.993 214 T CA -0.407 61.738 62.100 0.076 0.000 0.994 214 T CB 1.302 70.181 68.868 0.018 0.000 1.025 214 T HN 0.600 nan 8.240 nan 0.000 0.529 215 Q N 0.215 120.058 119.800 0.072 0.000 2.084 215 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 215 Q C 2.200 178.238 176.000 0.064 0.000 0.978 215 Q CA 2.238 58.081 55.803 0.066 0.000 0.844 215 Q CB -0.465 28.298 28.738 0.042 0.000 0.898 215 Q HN 0.932 nan 8.270 nan 0.000 0.426 216 E N -0.201 120.025 120.200 0.044 0.000 2.077 216 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 216 E C 1.598 178.227 176.600 0.048 0.000 0.989 216 E CA 1.406 57.823 56.400 0.028 0.000 0.800 216 E CB -0.027 29.669 29.700 -0.008 0.000 0.746 216 E HN 0.551 nan 8.360 nan 0.000 0.452 217 E N 0.031 120.275 120.200 0.073 0.000 2.072 217 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 217 E C 2.198 178.958 176.600 0.268 0.000 0.985 217 E CA 1.123 57.600 56.400 0.129 0.000 0.801 217 E CB -0.005 29.727 29.700 0.053 0.000 0.750 217 E HN 0.174 nan 8.360 nan 0.000 0.452 218 V N 1.627 121.712 119.914 0.285 0.000 2.667 218 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 218 V C 1.272 177.405 176.094 0.065 0.000 1.065 218 V CA 1.790 64.184 62.300 0.156 0.000 1.083 218 V CB -0.175 31.683 31.823 0.058 0.000 0.692 218 V HN 0.144 nan 8.190 nan 0.000 0.468 219 D N 0.886 121.329 120.400 0.071 0.000 2.117 219 D HA -0.103 4.536 4.640 -0.000 0.000 0.197 219 D C 2.233 178.564 176.300 0.053 0.000 0.987 219 D CA 1.675 55.705 54.000 0.051 0.000 0.829 219 D CB -0.369 40.464 40.800 0.055 0.000 0.961 219 D HN 0.550 nan 8.370 nan 0.000 0.460 220 A N 0.561 123.426 122.820 0.075 0.000 1.972 220 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 220 A C 2.508 180.020 177.584 -0.120 0.000 1.169 220 A CA 1.092 53.176 52.037 0.078 0.000 0.635 220 A CB -0.618 18.469 19.000 0.146 0.000 0.810 220 A HN 0.149 nan 8.150 nan 0.000 0.446 221 V N -0.525 119.358 119.914 -0.050 0.000 2.295 221 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 221 V C 2.573 178.595 176.094 -0.119 0.000 1.049 221 V CA 2.016 64.257 62.300 -0.099 0.000 1.024 221 V CB -0.796 30.993 31.823 -0.057 0.000 0.648 221 V HN 0.380 nan 8.190 nan 0.000 0.447 222 V N 1.036 120.914 119.914 -0.060 0.000 2.261 222 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 222 V C 2.754 178.831 176.094 -0.028 0.000 1.047 222 V CA 2.361 64.642 62.300 -0.031 0.000 1.015 222 V CB -0.938 30.885 31.823 -0.000 0.000 0.642 222 V HN 0.761 nan 8.190 nan 0.000 0.446 223 S N 1.099 116.792 115.700 -0.011 0.000 2.382 223 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 223 S C 2.061 176.665 174.600 0.006 0.000 1.027 223 S CA 1.443 59.671 58.200 0.046 0.000 0.991 223 S CB -0.554 62.736 63.200 0.149 0.000 0.823 223 S HN 0.577 nan 8.310 nan 0.000 0.469 224 A N 2.218 124.869 122.820 -0.282 0.000 1.873 224 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 224 A C 2.581 180.124 177.584 -0.069 0.000 1.186 224 A CA 1.620 53.380 52.037 -0.462 0.000 0.616 224 A CB -1.525 16.759 19.000 -1.193 0.000 0.823 224 A HN 0.884 nan 8.150 nan 0.000 0.442 225 A N -0.200 122.556 122.820 -0.105 0.000 1.933 225 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 225 A C 2.128 179.733 177.584 0.036 0.000 1.175 225 A CA 2.012 54.029 52.037 -0.033 0.000 0.628 225 A CB -0.460 18.498 19.000 -0.069 0.000 0.814 225 A HN 0.562 nan 8.150 nan 0.000 0.444 226 K N -0.425 119.991 120.400 0.027 0.000 2.057 226 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 226 K C 1.133 177.741 176.600 0.014 0.000 1.049 226 K CA 1.709 58.014 56.287 0.029 0.000 0.931 226 K CB -0.237 32.281 32.500 0.030 0.000 0.714 226 K HN 0.322 nan 8.250 nan 0.000 0.440 227 D N -0.431 119.988 120.400 0.032 0.000 2.263 227 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 227 D C 0.689 176.780 176.300 -0.347 0.000 0.971 227 D CA 1.110 55.049 54.000 -0.102 0.000 0.867 227 D CB 0.027 40.801 40.800 -0.044 0.000 0.929 227 D HN 0.347 nan 8.370 nan 0.000 0.492 228 Y N -0.222 120.004 120.300 -0.123 0.000 2.555 228 Y HA 0.370 4.920 4.550 -0.000 0.000 0.259 228 Y C 1.547 177.383 175.900 -0.107 0.000 1.179 228 Y CA -0.014 57.976 58.100 -0.184 0.000 1.230 228 Y CB 0.333 38.634 38.460 -0.265 0.000 1.146 228 Y HN -0.104 nan 8.280 nan 0.000 0.526 232 V N 1.842 121.986 119.914 0.384 0.000 2.409 232 V HA 0.631 4.751 4.120 -0.000 0.000 0.290 232 V C 0.244 176.485 176.094 0.246 0.000 1.017 232 V CA -0.492 61.956 62.300 0.246 0.000 0.841 232 V CB 0.721 32.592 31.823 0.079 0.000 1.003 232 V HN 0.704 nan 8.190 nan 0.000 0.426 233 A N 4.794 127.786 122.820 0.287 0.000 2.306 233 A HA 0.889 5.209 4.320 -0.000 0.000 0.314 233 A C -0.640 176.986 177.584 0.069 0.000 1.164 233 A CA -0.504 51.614 52.037 0.135 0.000 0.822 233 A CB 1.387 20.456 19.000 0.114 0.000 1.130 233 A HN 0.731 nan 8.150 nan 0.000 0.496 234 V N 2.830 122.760 119.914 0.026 0.000 2.482 234 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 234 V C -0.315 175.790 176.094 0.018 0.000 1.026 234 V CA -0.491 61.810 62.300 0.001 0.000 0.856 234 V CB 1.260 33.055 31.823 -0.047 0.000 1.001 234 V HN 1.067 nan 8.190 nan 0.000 0.424 235 H N 3.930 122.992 119.070 -0.014 0.000 2.803 235 H HA 0.645 5.201 4.556 -0.000 0.000 0.330 235 H C -0.051 175.244 175.328 -0.055 0.000 1.057 235 H CA 0.753 56.808 56.048 0.011 0.000 1.458 235 H CB 0.890 30.733 29.762 0.135 0.000 1.470 235 H HN 0.996 nan 8.280 nan 0.000 0.560 236 A N 5.373 127.860 122.820 -0.554 0.000 2.518 236 A HA 0.253 4.573 4.320 -0.000 0.000 0.295 236 A C -0.884 176.436 177.584 -0.441 0.000 1.052 236 A CA -0.715 51.102 52.037 -0.366 0.000 0.824 236 A CB 0.709 19.629 19.000 -0.134 0.000 1.325 236 A HN 0.928 nan 8.150 nan 0.000 0.394 237 H N 2.169 121.155 119.070 -0.140 0.000 2.393 237 H HA 0.201 4.756 4.556 -0.000 0.000 0.301 237 H C 1.614 177.038 175.328 0.159 0.000 1.019 237 H CA 1.070 57.070 56.048 -0.080 0.000 1.311 237 H CB 0.237 29.965 29.762 -0.056 0.000 1.475 237 H HN 0.793 nan 8.280 nan 0.000 0.572 238 G N 0.187 109.181 108.800 0.323 0.000 2.441 238 G HA2 0.279 4.239 3.960 -0.000 0.000 0.243 238 G HA3 0.279 4.239 3.960 -0.000 0.000 0.243 238 G C 1.049 176.040 174.900 0.151 0.000 1.281 238 G CA 0.360 45.617 45.100 0.262 0.000 0.854 238 G HN 0.405 nan 8.290 nan 0.000 0.560 239 A N 1.468 124.365 122.820 0.128 0.000 1.902 239 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 239 A C 2.051 179.657 177.584 0.036 0.000 1.181 239 A CA 1.991 54.066 52.037 0.065 0.000 0.623 239 A CB -0.445 18.586 19.000 0.052 0.000 0.818 239 A HN 0.782 nan 8.150 nan 0.000 0.443 240 E N -0.097 120.126 120.200 0.038 0.000 2.051 240 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 240 E C 1.406 178.030 176.600 0.040 0.000 0.991 240 E CA 0.731 57.150 56.400 0.031 0.000 0.799 240 E CB -0.477 29.241 29.700 0.029 0.000 0.748 240 E HN 0.528 nan 8.360 nan 0.000 0.449 244 R N 1.331 121.839 120.500 0.013 0.000 2.096 244 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 244 R C 2.182 178.487 176.300 0.010 0.000 1.127 244 R CA 1.666 57.779 56.100 0.022 0.000 0.968 244 R CB -0.156 30.173 30.300 0.048 0.000 0.861 244 R HN 0.189 nan 8.270 nan 0.000 0.440 245 A N 1.090 123.906 122.820 -0.007 0.000 1.898 245 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 245 A C 2.125 179.698 177.584 -0.018 0.000 1.183 245 A CA 0.834 52.853 52.037 -0.028 0.000 0.622 245 A CB -0.294 18.672 19.000 -0.056 0.000 0.824 245 A HN 0.129 nan 8.150 nan 0.000 0.444 246 I N -0.300 120.259 120.570 -0.017 0.000 2.179 246 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 246 I C 2.365 178.477 176.117 -0.009 0.000 1.088 246 I CA 1.544 62.834 61.300 -0.016 0.000 1.357 246 I CB -0.271 37.712 38.000 -0.027 0.000 1.051 246 I HN 0.247 nan 8.210 nan 0.000 0.409 247 K N 0.809 121.205 120.400 -0.006 0.000 2.211 247 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 247 K C 2.134 178.737 176.600 0.006 0.000 1.050 247 K CA 1.251 57.538 56.287 -0.000 0.000 0.945 247 K CB -0.159 32.343 32.500 0.002 0.000 0.732 247 K HN 0.323 nan 8.250 nan 0.000 0.451 248 A N 0.431 123.255 122.820 0.006 0.000 2.066 248 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 248 A C 1.421 179.013 177.584 0.012 0.000 1.157 248 A CA 1.254 53.298 52.037 0.011 0.000 0.670 248 A CB -0.202 18.803 19.000 0.008 0.000 0.804 248 A HN 0.410 nan 8.150 nan 0.000 0.453 249 G N -1.003 107.803 108.800 0.010 0.000 2.145 249 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.176 249 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.176 249 G C 0.270 175.186 174.900 0.027 0.000 1.013 249 G CA 0.225 45.336 45.100 0.018 0.000 0.689 249 G HN 1.611 nan 8.290 nan 0.000 0.506 250 V N -2.401 117.525 119.914 0.020 0.000 3.237 250 V HA 0.441 4.561 4.120 -0.000 0.000 0.305 250 V C 1.245 177.375 176.094 0.060 0.000 1.096 250 V CA 0.734 63.054 62.300 0.034 0.000 1.130 250 V CB 0.988 32.817 31.823 0.010 0.000 1.048 250 V HN 0.140 nan 8.190 nan 0.000 0.484 251 D N 1.096 121.551 120.400 0.092 0.000 2.213 251 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 251 D C 0.867 177.238 176.300 0.118 0.000 0.961 251 D CA 1.662 55.730 54.000 0.113 0.000 0.853 251 D CB 0.503 41.379 40.800 0.127 0.000 0.967 251 D HN 0.877 nan 8.370 nan 0.000 0.496 252 S N -0.175 115.573 115.700 0.081 0.000 2.550 252 S HA 0.488 4.958 4.470 -0.000 0.000 0.270 252 S C -1.147 173.481 174.600 0.046 0.000 1.145 252 S CA -0.979 57.270 58.200 0.082 0.000 0.852 252 S CB 2.200 65.422 63.200 0.038 0.000 1.119 252 S HN -0.101 nan 8.310 nan 0.000 0.465 253 I N 2.292 122.900 120.570 0.064 0.000 2.378 253 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 253 I C -0.197 175.933 176.117 0.022 0.000 0.992 253 I CA -0.492 60.823 61.300 0.024 0.000 1.154 253 I CB 1.614 39.620 38.000 0.010 0.000 1.315 253 I HN 0.750 nan 8.210 nan 0.000 0.448 254 E N 6.478 126.600 120.200 -0.130 0.000 2.216 254 E HA 0.329 4.679 4.350 -0.000 0.000 0.279 254 E C 0.400 176.675 176.600 -0.542 0.000 0.997 254 E CA -0.378 55.778 56.400 -0.406 0.000 0.817 254 E CB 1.143 30.538 29.700 -0.508 0.000 1.096 254 E HN 0.540 nan 8.360 nan 0.000 0.393 255 H N 1.791 120.804 119.070 -0.095 0.000 4.905 255 H HA -0.239 4.317 4.556 -0.000 0.000 0.065 255 H C 1.151 176.533 175.328 0.088 0.000 0.584 255 H CA 1.366 57.355 56.048 -0.099 0.000 0.984 255 H CB -1.567 27.996 29.762 -0.332 0.000 0.446 255 H HN 0.850 nan 8.280 nan 0.000 0.786 256 G N 1.483 110.319 108.800 0.060 0.000 2.416 256 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.301 256 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.301 256 G C 1.120 175.966 174.900 -0.091 0.000 0.985 256 G CA 1.930 46.993 45.100 -0.062 0.000 0.934 256 G HN 0.761 nan 8.290 nan 0.000 0.513 257 T N -0.631 113.861 114.554 -0.103 0.000 2.620 257 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 257 T C 1.134 175.501 174.700 -0.555 0.000 1.044 257 T CA 1.717 63.583 62.100 -0.391 0.000 1.161 257 T CB -0.141 68.316 68.868 -0.686 0.000 0.862 257 T HN 0.391 nan 8.240 nan 0.000 0.438 261 L N 0.521 121.725 121.223 -0.032 0.000 2.042 261 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 261 L C 2.060 178.905 176.870 -0.043 0.000 1.076 261 L CA 2.558 57.374 54.840 -0.039 0.000 0.749 261 L CB -0.759 41.282 42.059 -0.030 0.000 0.893 261 L HN 0.718 nan 8.230 nan 0.000 0.432 262 E N -0.044 120.135 120.200 -0.034 0.000 2.077 262 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 262 E C 1.233 177.807 176.600 -0.042 0.000 0.989 262 E CA 0.674 57.054 56.400 -0.033 0.000 0.800 262 E CB -0.156 29.530 29.700 -0.024 0.000 0.746 262 E HN 0.613 nan 8.360 nan 0.000 0.452 269 E N 2.089 122.257 120.200 -0.054 0.000 2.106 269 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 269 E C 1.171 177.750 176.600 -0.035 0.000 0.984 269 E CA 1.440 57.816 56.400 -0.041 0.000 0.806 269 E CB 0.181 29.861 29.700 -0.033 0.000 0.750 269 E HN 0.436 nan 8.360 nan 0.000 0.458 270 N N -0.382 118.296 118.700 -0.036 0.000 2.353 270 N HA 0.015 4.755 4.740 -0.000 0.000 0.185 270 N C 0.593 176.086 175.510 -0.030 0.000 1.098 270 N CA 0.842 53.877 53.050 -0.024 0.000 0.872 270 N CB 1.063 39.540 38.487 -0.017 0.000 0.970 270 N HN 0.262 nan 8.380 nan 0.000 0.467 271 G N 1.707 110.471 108.800 -0.059 0.000 2.272 271 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 271 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 271 G C -0.107 174.733 174.900 -0.100 0.000 1.067 271 G CA 0.414 45.457 45.100 -0.095 0.000 0.902 271 G HN 0.241 nan 8.290 nan 0.000 0.500 272 T N -0.010 114.495 114.554 -0.082 0.000 2.889 272 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 272 T C 0.099 174.765 174.700 -0.057 0.000 0.995 272 T CA -0.095 61.992 62.100 -0.022 0.000 1.092 272 T CB 1.241 70.107 68.868 -0.004 0.000 0.954 272 T HN 0.220 nan 8.240 nan 0.000 0.506 273 Y N 1.513 121.826 120.300 0.021 0.000 2.299 273 Y HA 0.309 4.859 4.550 -0.000 0.000 0.326 273 Y C -0.004 175.958 175.900 0.103 0.000 1.164 273 Y CA -0.588 57.539 58.100 0.044 0.000 1.234 273 Y CB 0.760 39.221 38.460 0.003 0.000 1.219 273 Y HN 0.653 nan 8.280 nan 0.000 0.497 274 Y N 3.419 123.793 120.300 0.124 0.000 2.342 274 Y HA 0.568 5.118 4.550 -0.000 0.000 0.338 274 Y C -1.125 174.817 175.900 0.070 0.000 0.965 274 Y CA -1.033 57.100 58.100 0.056 0.000 1.159 274 Y CB 0.776 39.251 38.460 0.025 0.000 1.157 274 Y HN 0.292 nan 8.280 nan 0.000 0.486 275 V N 9.764 129.599 119.914 -0.132 0.000 2.275 275 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 275 V C -1.633 174.114 176.094 -0.579 0.000 1.028 275 V CA -1.429 60.675 62.300 -0.327 0.000 0.810 275 V CB 0.849 32.557 31.823 -0.192 0.000 1.043 275 V HN 0.772 nan 8.190 nan 0.000 0.453 276 P HA -0.177 nan 4.420 nan 0.000 0.215 276 P C 0.906 177.981 177.300 -0.375 0.000 1.153 276 P CA 2.042 64.736 63.100 -0.678 0.000 0.853 276 P CB -0.047 31.326 31.700 -0.545 0.000 0.788 277 T N -3.361 110.925 114.554 -0.448 0.000 3.803 277 T HA -0.201 4.149 4.350 -0.000 0.000 0.376 277 T C 0.870 175.359 174.700 -0.352 0.000 0.761 277 T CA 0.654 62.518 62.100 -0.393 0.000 1.962 277 T CB -2.817 65.886 68.868 -0.274 0.000 1.780 277 T HN 0.151 nan 8.240 nan 0.000 0.771 278 I N 0.305 120.607 120.570 -0.448 0.000 2.208 278 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 278 I C 2.838 178.603 176.117 -0.587 0.000 1.097 278 I CA 1.705 62.710 61.300 -0.491 0.000 1.363 278 I CB -0.666 36.980 38.000 -0.589 0.000 1.051 278 I HN 0.536 nan 8.210 nan 0.000 0.413 279 S N 0.996 116.367 115.700 -0.549 0.000 2.369 279 S HA -0.283 4.186 4.470 -0.000 0.000 0.225 279 S C 2.301 176.733 174.600 -0.281 0.000 1.043 279 S CA 1.730 59.665 58.200 -0.441 0.000 1.074 279 S CB -0.550 62.495 63.200 -0.258 0.000 0.962 279 S HN 0.585 nan 8.310 nan 0.000 0.433 280 A N 1.330 124.000 122.820 -0.250 0.000 1.940 280 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 280 A C 2.311 179.828 177.584 -0.112 0.000 1.176 280 A CA 1.864 53.804 52.037 -0.161 0.000 0.631 280 A CB -1.433 17.451 19.000 -0.193 0.000 0.814 280 A HN 0.541 nan 8.150 nan 0.000 0.446 281 G N -0.412 108.264 108.800 -0.206 0.000 2.433 281 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 281 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 281 G C 1.361 176.154 174.900 -0.179 0.000 1.186 281 G CA 0.931 45.909 45.100 -0.204 0.000 0.779 281 G HN 0.484 nan 8.290 nan 0.000 0.543 282 E N 0.044 120.089 120.200 -0.258 0.000 2.153 282 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 282 E C 2.029 178.573 176.600 -0.092 0.000 0.988 282 E CA 0.401 56.670 56.400 -0.219 0.000 0.811 282 E CB -0.343 29.125 29.700 -0.387 0.000 0.746 282 E HN 0.495 nan 8.360 nan 0.000 0.466 283 F N 1.708 121.555 119.950 -0.172 0.000 2.075 283 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 283 F C 2.395 178.170 175.800 -0.042 0.000 1.113 283 F CA 1.832 59.773 58.000 -0.098 0.000 1.218 283 F CB -0.291 38.662 39.000 -0.078 0.000 0.984 283 F HN -0.071 nan 8.300 nan 0.000 0.472 284 V N -0.844 119.163 119.914 0.156 0.000 2.626 284 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 284 V C 2.330 178.427 176.094 0.005 0.000 1.067 284 V CA 1.350 63.733 62.300 0.138 0.000 1.081 284 V CB -1.944 29.834 31.823 -0.075 0.000 0.686 284 V HN 0.394 nan 8.190 nan 0.000 0.468 285 A N 0.616 123.389 122.820 -0.079 0.000 1.845 285 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 285 A C 2.347 179.868 177.584 -0.105 0.000 1.195 285 A CA 2.010 53.995 52.037 -0.088 0.000 0.616 285 A CB -0.803 18.138 19.000 -0.099 0.000 0.832 285 A HN 0.659 nan 8.150 nan 0.000 0.443 286 E N -0.318 119.780 120.200 -0.170 0.000 2.058 286 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 286 E C 1.698 178.109 176.600 -0.314 0.000 0.997 286 E CA 1.492 57.758 56.400 -0.224 0.000 0.801 286 E CB -0.079 29.460 29.700 -0.267 0.000 0.746 286 E HN 0.338 nan 8.360 nan 0.000 0.450 287 K N 0.425 120.540 120.400 -0.475 0.000 2.211 287 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 287 K C 2.255 178.671 176.600 -0.306 0.000 1.050 287 K CA 1.173 56.995 56.287 -0.774 0.000 0.945 287 K CB -0.388 31.255 32.500 -1.428 0.000 0.732 287 K HN 0.209 nan 8.250 nan 0.000 0.451 288 S N 0.825 116.585 115.700 0.100 0.000 2.507 288 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 288 S C 1.534 176.172 174.600 0.063 0.000 0.988 288 S CA 0.749 59.081 58.200 0.220 0.000 0.944 288 S CB -0.076 63.194 63.200 0.118 0.000 0.762 288 S HN 0.280 nan 8.310 nan 0.000 0.526 289 K N 0.394 120.771 120.400 -0.038 0.000 2.400 289 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 289 K C 0.014 176.590 176.600 -0.040 0.000 1.033 289 K CA 0.221 56.484 56.287 -0.039 0.000 1.021 289 K CB 0.033 32.494 32.500 -0.065 0.000 0.808 289 K HN 0.464 nan 8.250 nan 0.000 0.505 290 I N 2.649 123.176 120.570 -0.072 0.000 2.325 290 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 290 I C -0.255 175.891 176.117 0.049 0.000 1.019 290 I CA -0.688 60.589 61.300 -0.038 0.000 1.302 290 I CB 0.753 38.693 38.000 -0.100 0.000 1.401 290 I HN -0.024 nan 8.210 nan 0.000 0.485 291 D N 6.862 127.292 120.400 0.049 0.000 2.455 291 D HA -0.028 4.612 4.640 -0.000 0.000 0.241 291 D C 0.707 177.059 176.300 0.086 0.000 1.138 291 D CA 0.566 54.606 54.000 0.066 0.000 0.877 291 D CB 0.356 41.182 40.800 0.043 0.000 1.187 291 D HN 0.518 nan 8.370 nan 0.000 0.451 292 N N 0.997 119.755 118.700 0.097 0.000 2.708 292 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 292 N C 0.632 176.182 175.510 0.067 0.000 1.123 292 N CA 0.381 53.479 53.050 0.080 0.000 0.739 292 N CB -1.416 37.095 38.487 0.040 0.000 1.113 292 N HN 0.465 nan 8.380 nan 0.000 0.561 293 F N 0.327 120.241 119.950 -0.060 0.000 2.118 293 F HA 0.163 4.690 4.527 -0.000 0.000 0.293 293 F C 0.852 176.563 175.800 -0.148 0.000 1.102 293 F CA 0.993 58.878 58.000 -0.191 0.000 1.247 293 F CB 0.114 38.875 39.000 -0.397 0.000 1.017 293 F HN -0.068 nan 8.300 nan 0.000 0.475 294 F N 0.626 120.772 119.950 0.327 0.000 2.408 294 F HA 0.438 4.965 4.527 -0.000 0.000 0.325 294 F C -1.964 173.916 175.800 0.134 0.000 1.082 294 F CA -2.953 55.199 58.000 0.254 0.000 1.032 294 F CB -0.393 38.752 39.000 0.241 0.000 1.259 294 F HN -0.269 nan 8.300 nan 0.000 0.503 295 P HA 0.074 nan 4.420 nan 0.000 0.272 295 P C 0.408 177.807 177.300 0.165 0.000 1.230 295 P CA -0.031 63.179 63.100 0.184 0.000 0.788 295 P CB 0.655 32.447 31.700 0.153 0.000 0.949 296 E N 1.116 121.382 120.200 0.110 0.000 2.160 296 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 296 E C 1.646 178.286 176.600 0.067 0.000 0.991 296 E CA 1.154 57.606 56.400 0.087 0.000 0.810 296 E CB -0.530 29.207 29.700 0.062 0.000 0.742 296 E HN 0.479 nan 8.360 nan 0.000 0.466 297 I N 0.100 120.705 120.570 0.059 0.000 2.761 297 I HA -0.169 4.001 4.170 -0.000 0.000 0.261 297 I C 1.771 177.901 176.117 0.021 0.000 1.198 297 I CA 0.482 61.804 61.300 0.037 0.000 1.482 297 I CB 0.306 38.328 38.000 0.036 0.000 1.100 297 I HN -0.115 nan 8.210 nan 0.000 0.445 298 V N 0.671 120.605 119.914 0.032 0.000 2.446 298 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 298 V C 2.489 178.511 176.094 -0.120 0.000 1.039 298 V CA 1.435 63.710 62.300 -0.042 0.000 1.045 298 V CB -0.706 31.111 31.823 -0.011 0.000 0.681 298 V HN 0.394 nan 8.190 nan 0.000 0.459 299 R N 0.687 121.191 120.500 0.006 0.000 2.133 299 R HA -0.239 4.101 4.340 -0.000 0.000 0.245 299 R C -0.111 176.164 176.300 -0.042 0.000 1.137 299 R CA 2.633 58.754 56.100 0.034 0.000 0.947 299 R CB -1.448 28.944 30.300 0.153 0.000 0.865 299 R HN 0.416 nan 8.270 nan 0.000 0.437 300 P HA -0.165 nan 4.420 nan 0.000 0.215 300 P C 0.466 177.723 177.300 -0.072 0.000 1.153 300 P CA 1.687 64.766 63.100 -0.036 0.000 0.853 300 P CB -0.035 31.652 31.700 -0.021 0.000 0.788 301 K N -0.475 119.863 120.400 -0.103 0.000 2.057 301 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 301 K C 2.188 178.667 176.600 -0.202 0.000 1.049 301 K CA 1.522 57.729 56.287 -0.133 0.000 0.931 301 K CB -0.708 31.710 32.500 -0.138 0.000 0.714 301 K HN 0.045 nan 8.250 nan 0.000 0.440 302 A N 1.647 124.294 122.820 -0.290 0.000 1.898 302 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 302 A C 2.390 179.853 177.584 -0.202 0.000 1.181 302 A CA 1.743 53.564 52.037 -0.359 0.000 0.620 302 A CB -0.628 17.959 19.000 -0.689 0.000 0.819 302 A HN 0.325 nan 8.150 nan 0.000 0.442 303 A N -0.825 121.918 122.820 -0.128 0.000 1.969 303 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 303 A C 2.440 179.990 177.584 -0.056 0.000 1.169 303 A CA 2.120 54.116 52.037 -0.068 0.000 0.635 303 A CB -0.683 18.296 19.000 -0.034 0.000 0.810 303 A HN 0.595 nan 8.150 nan 0.000 0.445 304 S N -0.874 114.795 115.700 -0.052 0.000 2.341 304 S HA -0.073 4.397 4.470 -0.000 0.000 0.216 304 S C 1.919 176.539 174.600 0.034 0.000 1.034 304 S CA 1.413 59.619 58.200 0.010 0.000 0.964 304 S CB -0.528 62.688 63.200 0.027 0.000 0.882 304 S HN 0.243 nan 8.310 nan 0.000 0.469 305 V N 1.972 121.849 119.914 -0.062 0.000 2.270 305 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 305 V C 2.873 178.808 176.094 -0.265 0.000 1.043 305 V CA 1.857 64.013 62.300 -0.239 0.000 1.014 305 V CB -1.735 29.786 31.823 -0.503 0.000 0.645 305 V HN 0.638 nan 8.190 nan 0.000 0.447 306 G N 1.103 109.766 108.800 -0.228 0.000 2.574 306 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 306 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 306 G C -0.214 174.591 174.900 -0.159 0.000 1.173 306 G CA 1.535 46.520 45.100 -0.192 0.000 0.772 306 G HN 0.537 nan 8.290 nan 0.000 0.585 307 P HA -0.036 nan 4.420 nan 0.000 0.220 307 P C 1.633 178.890 177.300 -0.072 0.000 1.148 307 P CA 1.327 64.378 63.100 -0.083 0.000 0.803 307 P CB 0.085 31.756 31.700 -0.048 0.000 0.782 308 Q N -0.246 119.500 119.800 -0.091 0.000 2.311 308 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 308 Q C 1.858 177.802 176.000 -0.093 0.000 0.954 308 Q CA 1.045 56.799 55.803 -0.082 0.000 0.885 308 Q CB -1.101 27.566 28.738 -0.117 0.000 0.963 308 Q HN 0.179 nan 8.270 nan 0.000 0.471 309 I N 0.249 120.744 120.570 -0.125 0.000 2.163 309 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 309 I C 2.259 178.384 176.117 0.013 0.000 1.085 309 I CA 1.522 62.783 61.300 -0.064 0.000 1.347 309 I CB -0.630 37.303 38.000 -0.112 0.000 1.044 309 I HN 0.315 nan 8.210 nan 0.000 0.408 310 S N 0.138 115.813 115.700 -0.041 0.000 2.383 310 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 310 S C 1.648 176.323 174.600 0.125 0.000 1.030 310 S CA 1.867 60.074 58.200 0.012 0.000 1.002 310 S CB -0.569 62.608 63.200 -0.038 0.000 0.829 310 S HN 0.481 nan 8.310 nan 0.000 0.467 311 D N 1.087 121.534 120.400 0.077 0.000 2.123 311 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 311 D C 1.967 178.329 176.300 0.105 0.000 0.976 311 D CA 1.621 55.673 54.000 0.086 0.000 0.831 311 D CB -0.473 40.357 40.800 0.050 0.000 0.974 311 D HN 0.410 nan 8.370 nan 0.000 0.469 312 T N -0.379 114.232 114.554 0.095 0.000 2.788 312 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 312 T C 1.538 176.348 174.700 0.182 0.000 1.044 312 T CA 0.871 63.024 62.100 0.088 0.000 1.139 312 T CB -0.506 68.386 68.868 0.041 0.000 0.867 312 T HN 0.217 nan 8.240 nan 0.000 0.454 313 F N 2.401 122.437 119.950 0.143 0.000 2.095 313 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 313 F C 2.518 178.431 175.800 0.188 0.000 1.104 313 F CA 1.627 59.754 58.000 0.213 0.000 1.232 313 F CB -0.278 38.767 39.000 0.075 0.000 0.987 313 F HN -0.077 nan 8.300 nan 0.000 0.475 314 R N 0.689 121.274 120.500 0.140 0.000 2.083 314 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 314 R C 2.284 178.589 176.300 0.009 0.000 1.137 314 R CA 2.084 58.221 56.100 0.061 0.000 0.951 314 R CB -0.327 30.062 30.300 0.149 0.000 0.851 314 R HN 0.291 nan 8.270 nan 0.000 0.434 315 K N -0.062 120.349 120.400 0.018 0.000 2.032 315 K HA -0.142 4.177 4.320 -0.000 0.000 0.209 315 K C 2.160 178.726 176.600 -0.057 0.000 1.048 315 K CA 1.631 57.909 56.287 -0.014 0.000 0.927 315 K CB -0.220 32.275 32.500 -0.010 0.000 0.712 315 K HN 0.278 nan 8.250 nan 0.000 0.441 316 A N 0.749 123.529 122.820 -0.067 0.000 1.902 316 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 316 A C 2.095 179.625 177.584 -0.090 0.000 1.181 316 A CA 1.365 53.349 52.037 -0.089 0.000 0.623 316 A CB -0.768 18.197 19.000 -0.059 0.000 0.818 316 A HN 0.427 nan 8.150 nan 0.000 0.443 317 Y N 1.110 121.239 120.300 -0.285 0.000 2.114 317 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 317 Y C 2.238 178.046 175.900 -0.154 0.000 1.143 317 Y CA 2.240 60.169 58.100 -0.286 0.000 1.135 317 Y CB -0.488 37.679 38.460 -0.489 0.000 0.980 317 Y HN 0.497 nan 8.280 nan 0.000 0.499 318 E N -0.193 119.848 120.200 -0.266 0.000 2.110 318 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 318 E C 2.008 178.458 176.600 -0.249 0.000 0.988 318 E CA 1.386 57.612 56.400 -0.290 0.000 0.804 318 E CB -0.210 29.435 29.700 -0.092 0.000 0.745 318 E HN 0.192 nan 8.360 nan 0.000 0.458 319 K N 0.061 120.353 120.400 -0.179 0.000 2.362 319 K HA -0.086 4.234 4.320 -0.000 0.000 0.200 319 K C 0.998 177.501 176.600 -0.161 0.000 1.046 319 K CA 1.102 57.303 56.287 -0.142 0.000 0.952 319 K CB -0.025 32.409 32.500 -0.110 0.000 0.753 319 K HN 0.252 nan 8.250 nan 0.000 0.466 320 G N -0.668 108.001 108.800 -0.219 0.000 2.134 320 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.209 320 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.209 320 G C -0.254 174.562 174.900 -0.139 0.000 0.993 320 G CA 0.063 45.044 45.100 -0.197 0.000 0.669 320 G HN 0.155 nan 8.290 nan 0.000 0.519 321 V N 1.120 120.965 119.914 -0.115 0.000 2.655 321 V HA 0.218 4.338 4.120 -0.000 0.000 0.300 321 V C 1.218 177.283 176.094 -0.048 0.000 1.044 321 V CA 0.144 62.395 62.300 -0.082 0.000 1.095 321 V CB 1.043 32.828 31.823 -0.064 0.000 0.952 321 V HN 0.391 nan 8.190 nan 0.000 0.485 322 K N 5.095 125.422 120.400 -0.122 0.000 2.448 322 K HA 0.398 4.718 4.320 -0.000 0.000 0.278 322 K C -0.598 176.009 176.600 0.012 0.000 1.009 322 K CA 0.339 56.511 56.287 -0.192 0.000 0.995 322 K CB 0.417 32.531 32.500 -0.644 0.000 0.917 322 K HN 0.488 nan 8.250 nan 0.000 0.481 323 I N 1.754 122.428 120.570 0.173 0.000 2.533 323 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 323 I C -0.802 175.534 176.117 0.366 0.000 1.056 323 I CA -0.802 60.669 61.300 0.284 0.000 1.057 323 I CB 2.132 40.282 38.000 0.250 0.000 1.240 323 I HN 0.638 nan 8.210 nan 0.000 0.423 324 A N 5.399 128.393 122.820 0.290 0.000 2.386 324 A HA 0.613 4.933 4.320 -0.000 0.000 0.311 324 A C -0.986 176.654 177.584 0.093 0.000 1.068 324 A CA -0.487 51.647 52.037 0.161 0.000 0.743 324 A CB 1.006 19.971 19.000 -0.057 0.000 1.258 324 A HN 0.598 nan 8.150 nan 0.000 0.429 325 F N 2.135 122.078 119.950 -0.012 0.000 2.602 325 F HA 0.422 4.949 4.527 -0.000 0.000 0.385 325 F C 0.862 176.593 175.800 -0.116 0.000 1.063 325 F CA 1.638 59.600 58.000 -0.062 0.000 1.233 325 F CB 0.486 39.486 39.000 -0.001 0.000 1.067 325 F HN 0.686 nan 8.300 nan 0.000 0.564 326 G N 3.183 111.597 108.800 -0.644 0.000 2.760 326 G HA2 0.385 4.344 3.960 -0.000 0.000 0.296 326 G HA3 0.385 4.344 3.960 -0.000 0.000 0.296 326 G C -0.143 174.366 174.900 -0.650 0.000 1.427 326 G CA -0.126 44.691 45.100 -0.472 0.000 1.109 326 G HN 0.757 nan 8.290 nan 0.000 0.553 327 T N -1.398 112.847 114.554 -0.516 0.000 2.978 327 T HA 0.208 4.558 4.350 -0.000 0.000 0.248 327 T C 0.827 175.318 174.700 -0.350 0.000 1.018 327 T CA 1.190 63.002 62.100 -0.480 0.000 1.026 327 T CB 0.212 68.818 68.868 -0.437 0.000 1.032 327 T HN 0.808 nan 8.240 nan 0.000 0.485 328 D N 1.328 121.568 120.400 -0.266 0.000 2.873 328 D HA -0.119 4.521 4.640 -0.000 0.000 0.228 328 D C 0.127 176.365 176.300 -0.103 0.000 1.122 328 D CA 0.669 54.598 54.000 -0.118 0.000 0.758 328 D CB -1.604 39.078 40.800 -0.196 0.000 1.094 328 D HN 0.930 nan 8.370 nan 0.000 0.434 329 A N -0.286 122.424 122.820 -0.184 0.000 2.524 329 A HA 0.535 4.855 4.320 -0.000 0.000 0.250 329 A C 1.777 179.159 177.584 -0.337 0.000 1.078 329 A CA 1.364 53.208 52.037 -0.321 0.000 0.761 329 A CB 0.294 19.134 19.000 -0.266 0.000 1.012 329 A HN 1.281 nan 8.150 nan 0.000 0.500 330 G N 1.057 109.546 108.800 -0.519 0.000 2.551 330 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.186 330 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.186 330 G C 0.675 175.507 174.900 -0.112 0.000 1.002 330 G CA 0.360 45.326 45.100 -0.224 0.000 0.723 330 G HN 0.900 nan 8.290 nan 0.000 0.481 331 V N 2.568 122.360 119.914 -0.203 0.000 2.465 331 V HA 0.192 4.312 4.120 -0.000 0.000 0.230 331 V C 1.749 177.437 176.094 -0.678 0.000 1.084 331 V CA 1.771 63.899 62.300 -0.287 0.000 1.092 331 V CB -0.319 31.329 31.823 -0.292 0.000 0.730 331 V HN 0.649 nan 8.190 nan 0.000 0.491 332 Q N 1.318 120.589 119.800 -0.882 0.000 2.396 332 Q HA 0.145 4.485 4.340 -0.000 0.000 0.221 332 Q C -0.384 175.340 176.000 -0.461 0.000 1.025 332 Q CA -0.409 54.870 55.803 -0.872 0.000 0.946 332 Q CB 0.345 28.753 28.738 -0.550 0.000 1.224 332 Q HN 0.242 nan 8.270 nan 0.000 0.539 333 K N 1.445 121.698 120.400 -0.245 0.000 2.414 333 K HA 0.075 4.395 4.320 -0.000 0.000 0.272 333 K C 0.197 176.671 176.600 -0.210 0.000 0.993 333 K CA -0.013 56.177 56.287 -0.162 0.000 0.964 333 K CB 0.142 32.641 32.500 -0.002 0.000 0.925 333 K HN 0.547 nan 8.250 nan 0.000 0.487 334 H N -0.100 118.921 119.070 -0.082 0.000 2.732 334 H HA 0.081 4.637 4.556 -0.000 0.000 0.351 334 H C 1.363 176.715 175.328 0.040 0.000 1.090 334 H CA 1.357 57.390 56.048 -0.025 0.000 1.431 334 H CB 1.113 30.862 29.762 -0.023 0.000 1.447 334 H HN 0.907 nan 8.280 nan 0.000 0.582 335 G N 2.073 110.977 108.800 0.174 0.000 2.213 335 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.226 335 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.226 335 G C 1.001 176.036 174.900 0.225 0.000 0.992 335 G CA 0.409 45.623 45.100 0.190 0.000 0.632 335 G HN 0.720 nan 8.290 nan 0.000 0.511 336 T N -1.331 113.272 114.554 0.082 0.000 3.186 336 T HA 0.250 4.600 4.350 -0.000 0.000 0.257 336 T C 1.615 176.144 174.700 -0.285 0.000 1.029 336 T CA 0.658 62.718 62.100 -0.066 0.000 0.916 336 T CB -0.333 68.457 68.868 -0.130 0.000 1.041 336 T HN 0.398 nan 8.240 nan 0.000 0.562 337 N N 2.119 120.761 118.700 -0.097 0.000 2.137 337 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 337 N C 1.893 177.422 175.510 0.032 0.000 1.017 337 N CA 1.919 54.871 53.050 -0.165 0.000 0.859 337 N CB -0.376 37.811 38.487 -0.500 0.000 1.002 337 N HN 0.792 nan 8.380 nan 0.000 0.428 338 W N 2.361 123.818 121.300 0.262 0.000 2.331 338 W HA -0.122 4.537 4.660 -0.000 0.000 0.291 338 W C 1.191 177.890 176.519 0.299 0.000 1.214 338 W CA 0.540 58.134 57.345 0.415 0.000 1.228 338 W CB -0.840 28.839 29.460 0.366 0.000 1.135 338 W HN -0.001 nan 8.180 nan 0.000 0.537 339 K N 0.889 120.815 120.400 -0.791 0.000 2.218 339 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 339 K C 1.836 178.318 176.600 -0.197 0.000 1.046 339 K CA 2.057 57.890 56.287 -0.757 0.000 0.933 339 K CB -0.309 31.666 32.500 -0.875 0.000 0.728 339 K HN 0.027 nan 8.250 nan 0.000 0.454 340 E N 0.694 120.832 120.200 -0.104 0.000 2.118 340 E HA -0.179 4.170 4.350 -0.000 0.000 0.195 340 E C 1.460 178.054 176.600 -0.009 0.000 0.992 340 E CA 1.344 57.665 56.400 -0.132 0.000 0.804 340 E CB -0.146 29.222 29.700 -0.553 0.000 0.741 340 E HN 0.199 nan 8.360 nan 0.000 0.458 341 F N -0.289 119.843 119.950 0.303 0.000 2.102 341 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 341 F C 2.383 178.243 175.800 0.100 0.000 1.105 341 F CA 1.147 59.302 58.000 0.259 0.000 1.239 341 F CB -0.961 38.200 39.000 0.267 0.000 0.991 341 F HN -0.049 nan 8.300 nan 0.000 0.474 342 V N -1.560 118.498 119.914 0.241 0.000 2.392 342 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 342 V C 1.024 177.084 176.094 -0.056 0.000 1.059 342 V CA 1.079 63.409 62.300 0.050 0.000 1.051 342 V CB -0.987 30.801 31.823 -0.059 0.000 0.658 342 V HN 0.107 nan 8.190 nan 0.000 0.455 346 E N 1.705 121.945 120.200 0.066 0.000 2.331 346 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 346 E C 0.756 177.417 176.600 0.103 0.000 1.008 346 E CA 1.194 57.636 56.400 0.070 0.000 0.843 346 E CB -0.108 29.626 29.700 0.057 0.000 0.761 346 E HN 0.574 nan 8.360 nan 0.000 0.507 347 N N 0.316 119.101 118.700 0.141 0.000 2.279 347 N HA 0.124 4.864 4.740 -0.000 0.000 0.226 347 N C 0.248 175.913 175.510 0.257 0.000 1.126 347 N CA 0.566 53.748 53.050 0.219 0.000 0.846 347 N CB 1.457 40.120 38.487 0.294 0.000 1.050 347 N HN 0.131 nan 8.380 nan 0.000 0.502 354 A N 1.100 124.008 122.820 0.148 0.000 1.873 354 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 354 A C 1.932 179.694 177.584 0.296 0.000 1.186 354 A CA 1.705 53.905 52.037 0.271 0.000 0.616 354 A CB -0.610 18.579 19.000 0.315 0.000 0.823 354 A HN 0.229 nan 8.150 nan 0.000 0.442 355 I N -0.390 120.230 120.570 0.084 0.000 2.394 355 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 355 I C 2.599 178.742 176.117 0.044 0.000 1.136 355 I CA 1.286 62.563 61.300 -0.038 0.000 1.425 355 I CB -0.413 37.482 38.000 -0.174 0.000 1.079 355 I HN 0.447 nan 8.210 nan 0.000 0.425 356 Q N 0.255 120.100 119.800 0.074 0.000 2.297 356 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 356 Q C 2.301 178.377 176.000 0.126 0.000 0.962 356 Q CA 1.659 57.510 55.803 0.080 0.000 0.879 356 Q CB -0.123 28.665 28.738 0.083 0.000 0.947 356 Q HN 0.583 nan 8.270 nan 0.000 0.462 357 S N -0.328 115.487 115.700 0.192 0.000 2.522 357 S HA 0.093 4.563 4.470 -0.000 0.000 0.227 357 S C 1.607 176.348 174.600 0.235 0.000 0.986 357 S CA 0.533 58.875 58.200 0.237 0.000 0.929 357 S CB 0.258 63.641 63.200 0.304 0.000 0.769 357 S HN 0.299 nan 8.310 nan 0.000 0.529 358 A N 0.994 123.928 122.820 0.189 0.000 2.430 358 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 358 A C 0.942 178.532 177.584 0.010 0.000 1.254 358 A CA 0.221 52.308 52.037 0.083 0.000 0.914 358 A CB -0.097 18.813 19.000 -0.151 0.000 0.998 358 A HN 0.627 nan 8.150 nan 0.000 0.515 362 T N 0.095 114.582 114.554 -0.111 0.000 2.821 362 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 362 T C 1.993 176.557 174.700 -0.226 0.000 1.046 362 T CA 1.585 63.574 62.100 -0.185 0.000 1.139 362 T CB -0.264 68.575 68.868 -0.049 0.000 0.871 362 T HN 0.159 nan 8.240 nan 0.000 0.454 363 A N 2.228 124.965 122.820 -0.138 0.000 1.933 363 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 363 A C 2.407 179.896 177.584 -0.159 0.000 1.175 363 A CA 1.574 53.533 52.037 -0.129 0.000 0.628 363 A CB -0.554 18.412 19.000 -0.057 0.000 0.814 363 A HN 0.598 nan 8.150 nan 0.000 0.444 364 K N -0.976 119.332 120.400 -0.154 0.000 2.062 364 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 364 K C 1.855 178.319 176.600 -0.226 0.000 1.051 364 K CA 1.145 57.362 56.287 -0.116 0.000 0.941 364 K CB -0.324 32.185 32.500 0.016 0.000 0.719 364 K HN 0.360 nan 8.250 nan 0.000 0.440 365 L N 1.263 122.190 121.223 -0.493 0.000 2.131 365 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 365 L C 1.564 178.163 176.870 -0.451 0.000 1.092 365 L CA 1.604 56.109 54.840 -0.558 0.000 0.759 365 L CB -0.158 41.417 42.059 -0.807 0.000 0.903 365 L HN 0.143 nan 8.230 nan 0.000 0.435 366 L N -0.608 120.343 121.223 -0.453 0.000 2.592 366 L HA 0.124 4.463 4.340 -0.000 0.000 0.227 366 L C 0.551 177.224 176.870 -0.328 0.000 1.127 366 L CA -0.036 54.486 54.840 -0.529 0.000 0.884 366 L CB -0.127 41.545 42.059 -0.645 0.000 1.065 366 L HN 0.287 nan 8.230 nan 0.000 0.457 367 R N 0.496 120.879 120.500 -0.194 0.000 3.422 367 R HA -0.185 4.155 4.340 -0.000 0.000 0.267 367 R C 0.454 176.707 176.300 -0.078 0.000 1.074 367 R CA 0.913 56.963 56.100 -0.082 0.000 0.718 367 R CB -2.191 28.107 30.300 -0.004 0.000 1.157 367 R HN 0.562 nan 8.270 nan 0.000 0.440 368 I N -3.235 117.271 120.570 -0.105 0.000 4.026 368 I HA 0.099 4.269 4.170 -0.000 0.000 0.324 368 I C 1.648 177.749 176.117 -0.026 0.000 1.474 368 I CA -0.537 60.728 61.300 -0.057 0.000 1.107 368 I CB 0.426 38.377 38.000 -0.082 0.000 1.345 368 I HN 0.049 nan 8.210 nan 0.000 0.531 369 E N 2.287 122.470 120.200 -0.028 0.000 2.333 369 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 369 E C 0.757 177.363 176.600 0.011 0.000 1.007 369 E CA 1.608 58.003 56.400 -0.008 0.000 0.845 369 E CB -0.295 29.404 29.700 -0.002 0.000 0.766 369 E HN 0.775 nan 8.360 nan 0.000 0.507 370 D N 0.814 121.223 120.400 0.016 0.000 2.349 370 D HA -0.035 4.604 4.640 -0.000 0.000 0.215 370 D C 1.304 177.623 176.300 0.031 0.000 1.016 370 D CA 0.273 54.288 54.000 0.025 0.000 0.870 370 D CB 0.070 40.887 40.800 0.027 0.000 0.917 370 D HN 0.204 nan 8.370 nan 0.000 0.524 371 K N -0.812 119.608 120.400 0.034 0.000 2.511 371 K HA 0.326 4.646 4.320 -0.000 0.000 0.209 371 K C 0.344 176.972 176.600 0.048 0.000 1.301 371 K CA 0.031 56.345 56.287 0.046 0.000 0.967 371 K CB 1.597 34.133 32.500 0.060 0.000 1.109 371 K HN 0.023 nan 8.250 nan 0.000 0.561 372 L N -1.915 119.331 121.223 0.039 0.000 2.397 372 L HA 0.473 4.813 4.340 -0.000 0.000 0.251 372 L C 0.493 177.375 176.870 0.020 0.000 1.064 372 L CA -0.449 54.415 54.840 0.039 0.000 0.859 372 L CB 2.208 44.302 42.059 0.058 0.000 1.468 372 L HN 0.258 nan 8.230 nan 0.000 0.411 373 G N 0.374 109.183 108.800 0.015 0.000 2.213 373 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 373 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 373 G C -0.076 174.826 174.900 0.003 0.000 0.992 373 G CA 0.161 45.263 45.100 0.004 0.000 0.632 373 G HN 1.037 nan 8.290 nan 0.000 0.511 374 S N -1.020 114.684 115.700 0.007 0.000 2.565 374 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 374 S C -0.731 173.874 174.600 0.008 0.000 1.153 374 S CA -0.814 57.390 58.200 0.005 0.000 0.835 374 S CB 1.572 64.779 63.200 0.011 0.000 1.122 374 S HN 0.746 nan 8.310 nan 0.000 0.462 375 I N 1.587 122.160 120.570 0.005 0.000 2.256 375 I HA 0.436 4.605 4.170 -0.000 0.000 0.294 375 I C 0.168 176.294 176.117 0.016 0.000 1.127 375 I CA 0.185 61.491 61.300 0.009 0.000 1.247 375 I CB 0.149 38.151 38.000 0.003 0.000 1.460 375 I HN 0.684 nan 8.210 nan 0.000 0.511 376 E N 3.130 123.342 120.200 0.021 0.000 2.356 376 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 376 E C -0.847 175.770 176.600 0.028 0.000 0.904 376 E CA -0.676 55.739 56.400 0.024 0.000 0.757 376 E CB 2.024 31.738 29.700 0.022 0.000 1.232 376 E HN 0.373 nan 8.360 nan 0.000 0.442 377 S N 0.871 116.590 115.700 0.030 0.000 2.546 377 S HA 0.327 4.797 4.470 -0.000 0.000 0.290 377 S C 0.972 175.592 174.600 0.033 0.000 1.290 377 S CA 0.930 59.151 58.200 0.034 0.000 1.069 377 S CB 0.762 63.983 63.200 0.035 0.000 0.846 377 S HN 0.892 nan 8.310 nan 0.000 0.495 378 G N 3.126 111.947 108.800 0.036 0.000 2.345 378 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 378 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 378 G C 0.105 175.027 174.900 0.038 0.000 1.058 378 G CA -0.198 44.923 45.100 0.036 0.000 0.632 378 G HN 0.594 nan 8.290 nan 0.000 0.508 379 K N 0.559 120.981 120.400 0.037 0.000 2.149 379 K HA 0.537 4.856 4.320 -0.000 0.000 0.245 379 K C 0.773 177.400 176.600 0.045 0.000 1.024 379 K CA -0.460 55.851 56.287 0.040 0.000 0.899 379 K CB 0.576 33.097 32.500 0.035 0.000 1.038 379 K HN 0.269 nan 8.250 nan 0.000 0.496 380 L N 1.312 122.566 121.223 0.052 0.000 2.456 380 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 380 L C 0.563 177.468 176.870 0.058 0.000 1.189 380 L CA -0.306 54.570 54.840 0.060 0.000 0.846 380 L CB 0.597 42.700 42.059 0.073 0.000 1.111 380 L HN 0.692 nan 8.230 nan 0.000 0.475 381 A N 2.403 125.260 122.820 0.061 0.000 2.981 381 A HA 0.190 4.510 4.320 -0.000 0.000 0.280 381 A C -0.575 177.051 177.584 0.070 0.000 1.743 381 A CA -0.259 51.812 52.037 0.056 0.000 1.430 381 A CB -0.803 18.229 19.000 0.052 0.000 1.085 381 A HN 0.621 nan 8.150 nan 0.000 0.597 382 D N 1.437 121.874 120.400 0.062 0.000 2.461 382 D HA 0.602 5.242 4.640 -0.000 0.000 0.240 382 D C -0.759 175.555 176.300 0.025 0.000 1.094 382 D CA 0.200 54.242 54.000 0.069 0.000 0.868 382 D CB 1.195 42.044 40.800 0.081 0.000 1.062 382 D HN 0.271 nan 8.370 nan 0.000 0.530 383 L N 2.233 123.461 121.223 0.008 0.000 2.393 383 L HA 0.651 4.991 4.340 -0.000 0.000 0.260 383 L C -0.237 176.591 176.870 -0.070 0.000 1.002 383 L CA -1.039 53.781 54.840 -0.034 0.000 0.818 383 L CB 1.796 43.835 42.059 -0.033 0.000 1.369 383 L HN 0.301 nan 8.230 nan 0.000 0.412 384 I N -1.097 119.413 120.570 -0.100 0.000 3.042 384 I HA 1.081 5.250 4.170 -0.000 0.000 0.310 384 I C -0.867 175.175 176.117 -0.124 0.000 1.117 384 I CA -0.845 60.377 61.300 -0.131 0.000 1.003 384 I CB 2.392 40.294 38.000 -0.164 0.000 1.228 384 I HN 0.666 nan 8.210 nan 0.000 0.443 385 A N 2.458 125.198 122.820 -0.134 0.000 2.556 385 A HA 0.891 5.211 4.320 -0.000 0.000 0.294 385 A C -1.539 176.016 177.584 -0.049 0.000 1.091 385 A CA -0.670 51.303 52.037 -0.107 0.000 0.704 385 A CB 2.053 20.931 19.000 -0.203 0.000 1.300 385 A HN 1.162 nan 8.150 nan 0.000 0.406 386 V N 0.720 120.669 119.914 0.058 0.000 3.120 386 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 386 V C -1.398 174.754 176.094 0.097 0.000 1.238 386 V CA -0.868 61.474 62.300 0.071 0.000 1.008 386 V CB 2.309 34.102 31.823 -0.049 0.000 1.064 386 V HN 0.898 nan 8.190 nan 0.000 0.434 387 K N 3.910 124.309 120.400 -0.002 0.000 2.316 387 K HA 0.689 5.009 4.320 -0.000 0.000 0.289 387 K C 0.154 176.683 176.600 -0.118 0.000 1.070 387 K CA 0.658 56.843 56.287 -0.170 0.000 0.928 387 K CB 1.049 33.412 32.500 -0.228 0.000 1.039 387 K HN 1.395 nan 8.250 nan 0.000 0.480 388 G N 2.074 110.809 108.800 -0.109 0.000 2.381 388 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.672 388 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.672 388 G C -1.581 173.277 174.900 -0.070 0.000 1.324 388 G CA -1.044 44.005 45.100 -0.085 0.000 0.975 388 G HN 0.531 nan 8.290 nan 0.000 0.593 389 N N 0.871 119.533 118.700 -0.063 0.000 2.501 389 N HA 0.518 5.258 4.740 -0.000 0.000 0.245 389 N C -1.389 174.082 175.510 -0.066 0.000 0.974 389 N CA -2.027 50.989 53.050 -0.057 0.000 0.941 389 N CB 2.009 40.470 38.487 -0.043 0.000 1.122 389 N HN 0.072 nan 8.380 nan 0.000 0.507 390 P HA -0.062 nan 4.420 nan 0.000 0.218 390 P C 1.441 178.688 177.300 -0.088 0.000 1.148 390 P CA 0.636 63.669 63.100 -0.111 0.000 0.822 390 P CB 0.425 32.026 31.700 -0.165 0.000 0.784 391 I N -0.262 120.267 120.570 -0.068 0.000 2.493 391 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 391 I C 1.812 177.913 176.117 -0.027 0.000 1.160 391 I CA 1.568 62.842 61.300 -0.044 0.000 1.445 391 I CB -1.355 36.625 38.000 -0.033 0.000 1.086 391 I HN 0.173 nan 8.210 nan 0.000 0.433 392 E N -0.012 120.171 120.200 -0.029 0.000 2.276 392 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 392 E C 0.029 176.620 176.600 -0.015 0.000 0.983 392 E CA 0.351 56.740 56.400 -0.019 0.000 0.861 392 E CB 0.377 30.065 29.700 -0.021 0.000 0.817 392 E HN 0.223 nan 8.360 nan 0.000 0.485 393 D N 0.057 120.443 120.400 -0.023 0.000 2.634 393 D HA 0.074 4.714 4.640 -0.000 0.000 0.236 393 D C 0.010 176.297 176.300 -0.021 0.000 1.323 393 D CA -0.205 53.787 54.000 -0.014 0.000 0.884 393 D CB 0.090 40.878 40.800 -0.019 0.000 1.496 393 D HN -0.016 nan 8.370 nan 0.000 0.525 394 I N 1.664 122.230 120.570 -0.007 0.000 2.657 394 I HA -0.217 3.952 4.170 -0.000 0.000 0.261 394 I C 1.713 177.861 176.117 0.052 0.000 1.212 394 I CA 1.531 62.819 61.300 -0.021 0.000 1.453 394 I CB 0.222 38.222 38.000 -0.001 0.000 1.092 394 I HN 0.391 nan 8.210 nan 0.000 0.452 395 S N -0.757 114.999 115.700 0.093 0.000 2.547 395 S HA -0.112 4.357 4.470 -0.000 0.000 0.235 395 S C 1.907 176.442 174.600 -0.108 0.000 0.980 395 S CA 0.927 59.215 58.200 0.147 0.000 0.941 395 S CB -0.461 62.844 63.200 0.174 0.000 0.763 395 S HN 0.385 nan 8.310 nan 0.000 0.532 396 V N 1.375 121.226 119.914 -0.104 0.000 2.913 396 V HA 0.102 4.222 4.120 -0.000 0.000 0.260 396 V C 1.862 177.833 176.094 -0.206 0.000 1.098 396 V CA 1.158 63.360 62.300 -0.163 0.000 1.121 396 V CB -0.638 31.116 31.823 -0.115 0.000 0.714 396 V HN 0.646 nan 8.190 nan 0.000 0.487 397 L N 0.316 121.445 121.223 -0.156 0.000 2.633 397 L HA -0.109 4.231 4.340 -0.000 0.000 0.235 397 L C 2.344 179.085 176.870 -0.216 0.000 1.163 397 L CA 1.524 56.292 54.840 -0.121 0.000 0.859 397 L CB -0.434 41.610 42.059 -0.025 0.000 0.973 397 L HN 0.527 nan 8.230 nan 0.000 0.451 398 E N 0.951 120.772 120.200 -0.631 0.000 2.274 398 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 398 E C 0.591 176.874 176.600 -0.529 0.000 0.996 398 E CA 0.751 56.437 56.400 -1.189 0.000 0.840 398 E CB 0.138 28.622 29.700 -2.028 0.000 0.772 398 E HN 0.594 nan 8.360 nan 0.000 0.491 399 N N 0.482 118.976 118.700 -0.342 0.000 2.453 399 N HA 0.134 4.874 4.740 -0.000 0.000 0.270 399 N C -1.238 174.197 175.510 -0.125 0.000 1.195 399 N CA -0.438 52.493 53.050 -0.198 0.000 0.902 399 N CB 1.587 39.972 38.487 -0.170 0.000 1.186 399 N HN -0.116 nan 8.380 nan 0.000 0.510 400 V N 2.215 122.059 119.914 -0.117 0.000 2.557 400 V HA -0.065 4.055 4.120 -0.000 0.000 0.301 400 V C 0.913 176.954 176.094 -0.088 0.000 1.026 400 V CA 0.668 62.910 62.300 -0.096 0.000 1.137 400 V CB 0.428 32.192 31.823 -0.099 0.000 0.917 400 V HN 0.514 nan 8.190 nan 0.000 0.484 401 D N 3.249 123.604 120.400 -0.075 0.000 2.469 401 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 401 D C -0.152 176.076 176.300 -0.120 0.000 1.135 401 D CA 0.085 54.041 54.000 -0.074 0.000 0.834 401 D CB 0.946 41.737 40.800 -0.015 0.000 1.009 401 D HN 0.320 nan 8.370 nan 0.000 0.507 402 V N 0.874 120.696 119.914 -0.154 0.000 2.623 402 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 402 V C -0.787 175.207 176.094 -0.167 0.000 1.054 402 V CA -0.831 61.365 62.300 -0.174 0.000 0.882 402 V CB 2.477 34.154 31.823 -0.244 0.000 1.002 402 V HN -0.032 nan 8.190 nan 0.000 0.424 403 V N 6.311 126.132 119.914 -0.155 0.000 2.524 403 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 403 V C -0.572 175.499 176.094 -0.037 0.000 1.035 403 V CA -0.326 61.858 62.300 -0.193 0.000 0.867 403 V CB 1.927 33.479 31.823 -0.453 0.000 1.004 403 V HN 0.715 nan 8.190 nan 0.000 0.426 404 I N 4.648 125.225 120.570 0.011 0.000 2.433 404 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 404 I C -0.324 175.915 176.117 0.203 0.000 1.001 404 I CA -0.569 60.810 61.300 0.132 0.000 1.119 404 I CB 1.960 39.986 38.000 0.045 0.000 1.289 404 I HN 0.508 nan 8.210 nan 0.000 0.438 405 K N 5.273 125.903 120.400 0.384 0.000 2.471 405 K HA 0.233 4.553 4.320 -0.000 0.000 0.252 405 K C -0.741 176.041 176.600 0.304 0.000 0.938 405 K CA -0.378 56.123 56.287 0.357 0.000 0.796 405 K CB 1.339 34.116 32.500 0.462 0.000 1.161 405 K HN 0.621 nan 8.250 nan 0.000 0.425 406 D N 3.011 123.523 120.400 0.186 0.000 2.772 406 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 406 D C 0.638 177.005 176.300 0.112 0.000 1.143 406 D CA 2.181 56.263 54.000 0.137 0.000 0.700 406 D CB -1.002 39.880 40.800 0.137 0.000 1.076 406 D HN 1.065 nan 8.370 nan 0.000 0.430 407 G N -1.866 106.994 108.800 0.100 0.000 2.184 407 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 407 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 407 G C 0.042 174.968 174.900 0.044 0.000 0.975 407 G CA 0.474 45.612 45.100 0.064 0.000 0.642 407 G HN 0.495 nan 8.290 nan 0.000 0.536 408 L N -0.251 121.013 121.223 0.068 0.000 2.329 408 L HA 0.787 5.127 4.340 -0.000 0.000 0.279 408 L C 0.150 176.988 176.870 -0.053 0.000 1.014 408 L CA -1.071 53.745 54.840 -0.040 0.000 0.814 408 L CB 1.751 43.732 42.059 -0.130 0.000 1.257 408 L HN 0.168 nan 8.230 nan 0.000 0.424 409 L N 2.609 123.749 121.223 -0.138 0.000 2.265 409 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 409 L C -0.308 176.455 176.870 -0.179 0.000 1.058 409 L CA 0.632 55.421 54.840 -0.085 0.000 0.809 409 L CB 0.516 42.525 42.059 -0.084 0.000 1.179 409 L HN 0.554 nan 8.230 nan 0.000 0.429 410 Y N 1.495 121.807 120.300 0.020 0.000 2.506 410 Y HA 0.335 4.885 4.550 -0.000 0.000 0.287 410 Y C 0.598 176.501 175.900 0.004 0.000 1.147 410 Y CA -0.148 57.990 58.100 0.063 0.000 1.241 410 Y CB 0.407 38.959 38.460 0.153 0.000 1.279 410 Y HN 0.501 nan 8.280 nan 0.000 0.527 411 E N -0.036 120.219 120.200 0.093 0.000 2.199 411 E HA 0.532 4.882 4.350 -0.000 0.000 0.269 411 E C -0.115 176.451 176.600 -0.056 0.000 0.899 411 E CA 0.215 56.612 56.400 -0.004 0.000 0.772 411 E CB 1.597 31.248 29.700 -0.082 0.000 1.155 411 E HN 0.375 nan 8.360 nan 0.000 0.408 412 G N 0.000 108.765 108.800 -0.059 0.000 5.446 412 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 412 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 412 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 412 G HN 0.000 nan 8.290 nan 0.000 0.925