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 2vld_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKVIIKENPS EEEIKELLDL AEKHGGVVTI FARCKVHYEG RAKSELGEGD DATA SEQUENCE RIIIIKPDGS FLIHQNKKRE PVNWQPPGSK VTFKENSXIS IRRRPYERLE DATA SEQUENCE VEIIEPYSLV VFLAEDYEEX XXXXSEAEXA NLIFENPRVI EEGFKPIYRE DATA SEQUENCE KPIRHGIVDV XGVDKDGNIV VLELKRRKAD LHAVSQXKRY VDSLKEEYGE DATA SEQUENCE NVRGILVAPS LTEGAKKLLE KEGLEFRKLE PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.026 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.308 30.300 0.014 0.000 0.687 3 K N 0.456 120.899 120.400 0.072 0.000 2.356 3 K HA 0.279 4.599 4.320 0.001 0.000 0.195 3 K C -0.317 176.431 176.600 0.246 0.000 1.037 3 K CA 0.454 56.836 56.287 0.158 0.000 1.014 3 K CB 1.070 33.707 32.500 0.229 0.000 0.815 3 K HN -0.005 nan 8.250 nan 0.000 0.507 4 V N 2.189 122.181 119.914 0.130 0.000 2.487 4 V HA 0.356 4.477 4.120 0.001 0.000 0.298 4 V C -0.887 175.239 176.094 0.053 0.000 1.028 4 V CA -0.786 61.569 62.300 0.092 0.000 0.860 4 V CB 1.680 33.493 31.823 -0.017 0.000 0.991 4 V HN 0.028 nan 8.190 nan 0.000 0.427 5 I N 6.425 127.033 120.570 0.063 0.000 2.433 5 I HA 0.564 4.734 4.170 0.001 0.000 0.292 5 I C -0.499 175.644 176.117 0.042 0.000 1.001 5 I CA -0.162 61.163 61.300 0.041 0.000 1.119 5 I CB 1.843 39.868 38.000 0.040 0.000 1.289 5 I HN 0.387 nan 8.210 nan 0.000 0.438 6 I N 5.208 125.794 120.570 0.027 0.000 2.689 6 I HA 0.453 4.623 4.170 0.001 0.000 0.299 6 I C -0.573 175.559 176.117 0.024 0.000 1.059 6 I CA -0.907 60.410 61.300 0.027 0.000 1.055 6 I CB 2.177 40.180 38.000 0.005 0.000 1.243 6 I HN 0.360 nan 8.210 nan 0.000 0.425 7 K N 3.431 123.850 120.400 0.032 0.000 2.559 7 K HA 0.223 4.543 4.320 0.001 0.000 0.249 7 K C 0.277 176.896 176.600 0.032 0.000 0.958 7 K CA -0.289 56.015 56.287 0.028 0.000 0.901 7 K CB 1.183 33.701 32.500 0.030 0.000 1.124 7 K HN 0.495 nan 8.250 nan 0.000 0.437 8 E N 2.224 122.435 120.200 0.019 0.000 2.515 8 E HA -0.105 4.246 4.350 0.001 0.000 0.201 8 E C -0.417 176.207 176.600 0.039 0.000 1.071 8 E CA 0.450 56.859 56.400 0.015 0.000 0.880 8 E CB 0.206 29.904 29.700 -0.004 0.000 0.828 8 E HN 0.389 nan 8.360 nan 0.000 0.540 9 N N -0.011 118.715 118.700 0.043 0.000 2.666 9 N HA 0.160 4.901 4.740 0.001 0.000 0.260 9 N C -3.106 172.428 175.510 0.040 0.000 1.077 9 N CA -1.161 51.919 53.050 0.050 0.000 1.026 9 N CB 1.961 40.477 38.487 0.049 0.000 1.653 9 N HN -0.197 nan 8.380 nan 0.000 0.533 10 P HA 0.378 nan 4.420 nan 0.000 0.298 10 P C -0.506 176.820 177.300 0.043 0.000 1.334 10 P CA -0.374 62.747 63.100 0.034 0.000 0.942 10 P CB 1.599 33.312 31.700 0.021 0.000 1.162 11 S N 0.695 116.426 115.700 0.052 0.000 2.713 11 S HA 0.249 4.719 4.470 0.001 0.000 0.277 11 S C 1.122 175.790 174.600 0.113 0.000 1.168 11 S CA -0.406 57.837 58.200 0.071 0.000 0.994 11 S CB 0.500 63.736 63.200 0.060 0.000 1.054 11 S HN 0.432 nan 8.310 nan 0.000 0.555 12 E N 0.510 120.804 120.200 0.157 0.000 2.077 12 E HA -0.172 4.178 4.350 0.001 0.000 0.193 12 E C 1.940 178.690 176.600 0.250 0.000 0.989 12 E CA 1.371 57.940 56.400 0.281 0.000 0.800 12 E CB -0.222 29.593 29.700 0.191 0.000 0.746 12 E HN 0.700 nan 8.360 nan 0.000 0.452 13 E N 0.866 121.151 120.200 0.141 0.000 2.065 13 E HA -0.259 4.091 4.350 0.001 0.000 0.201 13 E C 2.066 178.723 176.600 0.096 0.000 1.016 13 E CA 1.475 57.940 56.400 0.108 0.000 0.818 13 E CB -0.065 29.677 29.700 0.070 0.000 0.749 13 E HN 0.236 nan 8.360 nan 0.000 0.453 14 E N 0.529 120.773 120.200 0.074 0.000 2.023 14 E HA -0.182 4.168 4.350 0.001 0.000 0.196 14 E C 2.116 178.723 176.600 0.011 0.000 1.003 14 E CA 1.119 57.545 56.400 0.042 0.000 0.809 14 E CB -0.156 29.564 29.700 0.034 0.000 0.755 14 E HN 0.219 nan 8.360 nan 0.000 0.449 15 I N 0.948 121.502 120.570 -0.026 0.000 2.118 15 I HA -0.379 3.791 4.170 0.001 0.000 0.241 15 I C 2.497 178.494 176.117 -0.199 0.000 1.070 15 I CA 1.476 62.654 61.300 -0.204 0.000 1.327 15 I CB -0.313 37.384 38.000 -0.505 0.000 1.034 15 I HN 0.069 nan 8.210 nan 0.000 0.405 16 K N 0.946 121.332 120.400 -0.024 0.000 2.063 16 K HA -0.240 4.080 4.320 0.001 0.000 0.208 16 K C 2.031 178.662 176.600 0.051 0.000 1.048 16 K CA 1.716 58.062 56.287 0.099 0.000 0.928 16 K CB -0.068 32.591 32.500 0.265 0.000 0.713 16 K HN 0.329 nan 8.250 nan 0.000 0.442 17 E N 0.422 120.650 120.200 0.048 0.000 2.058 17 E HA -0.213 4.137 4.350 0.001 0.000 0.194 17 E C 2.092 178.710 176.600 0.030 0.000 0.997 17 E CA 1.525 57.950 56.400 0.042 0.000 0.801 17 E CB -0.087 29.639 29.700 0.042 0.000 0.746 17 E HN 0.322 nan 8.360 nan 0.000 0.450 18 L N 0.582 121.809 121.223 0.008 0.000 2.093 18 L HA -0.170 4.170 4.340 0.001 0.000 0.208 18 L C 2.434 179.306 176.870 0.003 0.000 1.085 18 L CA 0.646 55.491 54.840 0.008 0.000 0.755 18 L CB -0.301 41.753 42.059 -0.009 0.000 0.904 18 L HN 0.171 nan 8.230 nan 0.000 0.435 19 L N -0.502 120.704 121.223 -0.029 0.000 2.017 19 L HA -0.221 4.120 4.340 0.001 0.000 0.208 19 L C 2.225 179.107 176.870 0.020 0.000 1.073 19 L CA 1.218 56.049 54.840 -0.016 0.000 0.745 19 L CB -0.733 41.300 42.059 -0.043 0.000 0.894 19 L HN 0.255 nan 8.230 nan 0.000 0.432 20 D N 0.270 120.687 120.400 0.027 0.000 2.117 20 D HA -0.196 4.445 4.640 0.001 0.000 0.197 20 D C 2.264 178.579 176.300 0.026 0.000 0.987 20 D CA 0.973 54.990 54.000 0.028 0.000 0.829 20 D CB -0.272 40.547 40.800 0.032 0.000 0.961 20 D HN 0.183 nan 8.370 nan 0.000 0.460 21 L N 0.384 121.638 121.223 0.052 0.000 2.013 21 L HA -0.261 4.080 4.340 0.001 0.000 0.212 21 L C 2.200 179.147 176.870 0.128 0.000 1.073 21 L CA 1.646 56.551 54.840 0.108 0.000 0.753 21 L CB -0.234 41.894 42.059 0.115 0.000 0.890 21 L HN 0.026 nan 8.230 nan 0.000 0.432 22 A N -0.706 122.164 122.820 0.083 0.000 1.898 22 A HA -0.281 4.039 4.320 0.001 0.000 0.216 22 A C 2.166 179.780 177.584 0.051 0.000 1.181 22 A CA 1.778 53.860 52.037 0.075 0.000 0.620 22 A CB -0.572 18.458 19.000 0.051 0.000 0.819 22 A HN 0.598 nan 8.150 nan 0.000 0.442 23 E N -0.295 119.922 120.200 0.028 0.000 2.077 23 E HA -0.224 4.127 4.350 0.001 0.000 0.193 23 E C 2.104 178.689 176.600 -0.025 0.000 0.989 23 E CA 1.270 57.676 56.400 0.010 0.000 0.800 23 E CB -0.088 29.619 29.700 0.013 0.000 0.746 23 E HN 0.397 nan 8.360 nan 0.000 0.452 24 K N 0.205 120.562 120.400 -0.072 0.000 1.991 24 K HA -0.169 4.151 4.320 0.001 0.000 0.212 24 K C 1.863 178.310 176.600 -0.255 0.000 1.049 24 K CA 1.556 57.716 56.287 -0.212 0.000 0.932 24 K CB -0.272 32.014 32.500 -0.357 0.000 0.717 24 K HN 0.417 nan 8.250 nan 0.000 0.441 25 H N -1.239 117.834 119.070 0.005 0.000 2.539 25 H HA 0.109 4.665 4.556 0.001 0.000 0.269 25 H C 0.703 176.024 175.328 -0.011 0.000 0.980 25 H CA 0.803 56.850 56.048 -0.002 0.000 1.152 25 H CB 0.395 30.158 29.762 0.001 0.000 1.407 25 H HN 0.500 nan 8.280 nan 0.000 0.564 26 G N 1.247 110.087 108.800 0.066 0.000 2.256 26 G HA2 -0.208 3.753 3.960 0.001 0.000 0.272 26 G HA3 -0.208 3.753 3.960 0.001 0.000 0.272 26 G C 0.640 175.549 174.900 0.015 0.000 1.076 26 G CA 0.262 45.381 45.100 0.030 0.000 0.882 26 G HN 0.689 nan 8.290 nan 0.000 0.497 27 G N -1.737 107.082 108.800 0.031 0.000 2.511 27 G HA2 0.709 4.669 3.960 0.001 0.000 0.316 27 G HA3 0.709 4.669 3.960 0.001 0.000 0.316 27 G C -0.059 174.842 174.900 0.002 0.000 1.210 27 G CA -0.253 44.845 45.100 -0.002 0.000 0.969 27 G HN 0.920 nan 8.290 nan 0.000 0.492 28 V N 0.298 120.212 119.914 -0.001 0.000 2.407 28 V HA 0.295 4.416 4.120 0.001 0.000 0.278 28 V C 0.123 176.256 176.094 0.066 0.000 1.037 28 V CA -0.556 61.763 62.300 0.032 0.000 0.900 28 V CB 1.327 33.180 31.823 0.049 0.000 0.983 28 V HN 0.448 nan 8.190 nan 0.000 0.459 29 V N 4.222 124.149 119.914 0.021 0.000 2.432 29 V HA 0.431 4.551 4.120 0.001 0.000 0.275 29 V C 0.355 176.417 176.094 -0.053 0.000 1.043 29 V CA -0.164 62.135 62.300 -0.001 0.000 0.925 29 V CB 1.406 33.213 31.823 -0.026 0.000 0.985 29 V HN 0.954 nan 8.190 nan 0.000 0.466 30 T N 6.406 120.930 114.554 -0.050 0.000 2.864 30 T HA 0.626 4.976 4.350 0.001 0.000 0.299 30 T C -0.376 174.192 174.700 -0.219 0.000 1.011 30 T CA -0.126 61.867 62.100 -0.179 0.000 0.975 30 T CB 0.814 69.577 68.868 -0.174 0.000 0.962 30 T HN 0.384 nan 8.240 nan 0.000 0.448 31 I N 3.466 123.861 120.570 -0.292 0.000 2.377 31 I HA 0.479 4.649 4.170 0.001 0.000 0.293 31 I C -0.828 175.088 176.117 -0.335 0.000 0.987 31 I CA -0.867 60.333 61.300 -0.166 0.000 1.185 31 I CB 1.160 39.110 38.000 -0.084 0.000 1.341 31 I HN 0.492 nan 8.210 nan 0.000 0.455 32 F N 5.255 125.240 119.950 0.057 0.000 2.404 32 F HA 0.771 5.298 4.527 0.001 0.000 0.354 32 F C 0.383 176.295 175.800 0.187 0.000 1.122 32 F CA -0.610 57.464 58.000 0.123 0.000 1.080 32 F CB 1.355 40.431 39.000 0.126 0.000 1.131 32 F HN 0.432 nan 8.300 nan 0.000 0.471 33 A N 3.312 126.320 122.820 0.313 0.000 2.566 33 A HA 0.658 4.978 4.320 0.001 0.000 0.297 33 A C -1.000 176.642 177.584 0.095 0.000 1.059 33 A CA -0.986 51.106 52.037 0.091 0.000 0.691 33 A CB 1.368 20.373 19.000 0.008 0.000 1.282 33 A HN 0.755 nan 8.150 nan 0.000 0.401 34 R N 0.491 120.919 120.500 -0.121 0.000 2.438 34 R HA 0.573 4.913 4.340 0.001 0.000 0.287 34 R C -0.180 176.106 176.300 -0.023 0.000 1.077 34 R CA 0.700 56.806 56.100 0.009 0.000 1.034 34 R CB 0.107 30.401 30.300 -0.010 0.000 0.993 34 R HN 1.360 nan 8.270 nan 0.000 0.459 35 C N 1.311 120.628 119.300 0.028 0.000 3.249 35 C HA 0.619 5.079 4.460 0.001 0.000 0.350 35 C C -1.720 173.286 174.990 0.026 0.000 1.431 35 C CA -1.280 57.758 59.018 0.032 0.000 1.209 35 C CB 1.406 29.176 27.740 0.050 0.000 1.546 35 C HN 0.942 nan 8.230 nan 0.000 0.450 36 K N 0.629 121.038 120.400 0.016 0.000 2.444 36 K HA 0.894 5.214 4.320 0.001 0.000 0.252 36 K C -1.644 174.880 176.600 -0.126 0.000 0.993 36 K CA -0.620 55.628 56.287 -0.065 0.000 0.847 36 K CB 2.012 34.451 32.500 -0.101 0.000 1.340 36 K HN 0.635 nan 8.250 nan 0.000 0.446 37 V N 1.500 121.262 119.914 -0.253 0.000 2.604 37 V HA 0.362 4.482 4.120 0.001 0.000 0.305 37 V C -0.891 174.977 176.094 -0.377 0.000 1.043 37 V CA -0.799 61.396 62.300 -0.176 0.000 0.888 37 V CB 1.513 33.313 31.823 -0.038 0.000 0.995 37 V HN 0.719 nan 8.190 nan 0.000 0.429 38 H N 3.733 122.842 119.070 0.064 0.000 2.609 38 H HA 0.460 5.017 4.556 0.001 0.000 0.344 38 H C -1.713 173.662 175.328 0.079 0.000 1.040 38 H CA -0.409 55.673 56.048 0.057 0.000 1.216 38 H CB 2.562 32.338 29.762 0.024 0.000 1.529 38 H HN 0.709 nan 8.280 nan 0.000 0.519 39 Y N 1.605 121.931 120.300 0.045 0.000 2.425 39 Y HA 0.324 4.875 4.550 0.001 0.000 0.344 39 Y C -0.923 174.961 175.900 -0.026 0.000 0.969 39 Y CA -0.642 57.437 58.100 -0.034 0.000 1.052 39 Y CB 1.765 40.177 38.460 -0.081 0.000 1.215 39 Y HN 0.576 nan 8.280 nan 0.000 0.451 40 E N 3.940 123.639 120.200 -0.836 0.000 2.244 40 E HA 0.542 4.892 4.350 0.001 0.000 0.260 40 E C -0.621 175.345 176.600 -1.057 0.000 0.884 40 E CA -0.408 55.596 56.400 -0.659 0.000 0.777 40 E CB 1.873 31.431 29.700 -0.238 0.000 1.197 40 E HN 0.926 nan 8.360 nan 0.000 0.416 41 G N 1.851 110.165 108.800 -0.809 0.000 3.193 41 G HA2 0.018 3.978 3.960 0.001 0.000 0.186 41 G HA3 0.018 3.978 3.960 0.001 0.000 0.186 41 G C 0.700 175.555 174.900 -0.075 0.000 1.536 41 G CA -0.202 44.647 45.100 -0.419 0.000 0.943 41 G HN 0.408 nan 8.290 nan 0.000 0.781 42 R N 0.211 120.747 120.500 0.060 0.000 2.075 42 R HA 0.351 4.692 4.340 0.001 0.000 0.232 42 R C 1.122 177.453 176.300 0.051 0.000 1.126 42 R CA 1.643 57.776 56.100 0.055 0.000 0.963 42 R CB -0.256 30.082 30.300 0.064 0.000 0.858 42 R HN 0.516 nan 8.270 nan 0.000 0.435 43 A N -0.038 122.838 122.820 0.093 0.000 2.470 43 A HA 0.515 4.835 4.320 0.001 0.000 0.271 43 A C -1.318 176.318 177.584 0.086 0.000 1.269 43 A CA -0.700 51.383 52.037 0.076 0.000 0.828 43 A CB 1.230 20.276 19.000 0.077 0.000 1.374 43 A HN 0.155 nan 8.150 nan 0.000 0.454 44 K N 0.472 120.919 120.400 0.078 0.000 2.502 44 K HA 0.556 4.876 4.320 0.001 0.000 0.254 44 K C -0.818 175.844 176.600 0.104 0.000 0.947 44 K CA -0.064 56.265 56.287 0.069 0.000 0.834 44 K CB 1.226 33.744 32.500 0.031 0.000 1.112 44 K HN 0.940 nan 8.250 nan 0.000 0.427 45 S N 2.234 118.027 115.700 0.155 0.000 2.661 45 S HA 0.615 5.085 4.470 0.001 0.000 0.285 45 S C -1.182 173.487 174.600 0.114 0.000 1.138 45 S CA -0.860 57.411 58.200 0.118 0.000 0.855 45 S CB 1.690 64.946 63.200 0.094 0.000 1.136 45 S HN 0.680 nan 8.310 nan 0.000 0.484 46 E N 0.492 120.726 120.200 0.057 0.000 2.429 46 E HA 0.716 5.066 4.350 0.001 0.000 0.276 46 E C -1.558 175.013 176.600 -0.047 0.000 0.953 46 E CA -1.227 55.164 56.400 -0.016 0.000 0.787 46 E CB 1.532 31.231 29.700 -0.001 0.000 1.307 46 E HN 0.602 nan 8.360 nan 0.000 0.458 47 L N 1.177 122.336 121.223 -0.107 0.000 2.386 47 L HA 0.582 4.922 4.340 0.001 0.000 0.271 47 L C 0.661 177.480 176.870 -0.085 0.000 0.993 47 L CA -1.084 53.716 54.840 -0.067 0.000 0.819 47 L CB 1.993 44.026 42.059 -0.044 0.000 1.294 47 L HN 0.873 nan 8.230 nan 0.000 0.414 48 G N 0.993 109.770 108.800 -0.039 0.000 2.631 48 G HA2 0.165 4.125 3.960 0.001 0.000 0.271 48 G HA3 0.165 4.125 3.960 0.001 0.000 0.271 48 G C -0.191 174.701 174.900 -0.014 0.000 1.302 48 G CA -0.450 44.636 45.100 -0.022 0.000 1.002 48 G HN 0.798 nan 8.290 nan 0.000 0.519 49 E N -1.162 119.042 120.200 0.007 0.000 2.392 49 E HA 0.503 4.853 4.350 0.001 0.000 0.264 49 E C 0.242 176.863 176.600 0.036 0.000 1.024 49 E CA -0.136 56.277 56.400 0.022 0.000 0.903 49 E CB 0.843 30.561 29.700 0.032 0.000 0.963 49 E HN 0.761 nan 8.360 nan 0.000 0.432 50 G N 1.911 110.743 108.800 0.052 0.000 2.466 50 G HA2 0.170 4.131 3.960 0.001 0.000 0.291 50 G HA3 0.170 4.131 3.960 0.001 0.000 0.291 50 G C -1.711 173.253 174.900 0.106 0.000 1.460 50 G CA -0.939 44.204 45.100 0.071 0.000 0.791 50 G HN 0.547 nan 8.290 nan 0.000 0.505 51 D N 0.860 121.338 120.400 0.130 0.000 2.295 51 D HA 0.492 5.132 4.640 0.001 0.000 0.248 51 D C 0.346 176.728 176.300 0.138 0.000 1.154 51 D CA 0.332 54.443 54.000 0.185 0.000 0.857 51 D CB 1.646 42.557 40.800 0.185 0.000 1.117 51 D HN 0.315 nan 8.370 nan 0.000 0.468 52 R N 1.451 122.035 120.500 0.141 0.000 2.808 52 R HA 0.640 4.981 4.340 0.001 0.000 0.272 52 R C -0.458 175.876 176.300 0.057 0.000 0.995 52 R CA -0.890 55.265 56.100 0.092 0.000 0.917 52 R CB 2.058 32.397 30.300 0.065 0.000 1.217 52 R HN 0.309 nan 8.270 nan 0.000 0.471 53 I N 2.346 122.915 120.570 -0.001 0.000 2.433 53 I HA 0.407 4.578 4.170 0.001 0.000 0.292 53 I C -0.768 175.260 176.117 -0.149 0.000 1.001 53 I CA -0.807 60.392 61.300 -0.167 0.000 1.119 53 I CB 1.693 39.573 38.000 -0.200 0.000 1.289 53 I HN 0.328 nan 8.210 nan 0.000 0.438 54 I N 7.157 127.576 120.570 -0.252 0.000 2.418 54 I HA 0.425 4.596 4.170 0.001 0.000 0.287 54 I C -0.454 175.452 176.117 -0.352 0.000 1.008 54 I CA -0.052 61.077 61.300 -0.286 0.000 1.104 54 I CB 1.770 39.616 38.000 -0.257 0.000 1.264 54 I HN 0.355 nan 8.210 nan 0.000 0.438 55 I N 7.165 127.513 120.570 -0.370 0.000 2.389 55 I HA 0.481 4.651 4.170 0.001 0.000 0.288 55 I C -0.713 175.204 176.117 -0.333 0.000 0.999 55 I CA -0.468 60.672 61.300 -0.267 0.000 1.129 55 I CB 1.388 39.311 38.000 -0.128 0.000 1.288 55 I HN 0.358 nan 8.210 nan 0.000 0.444 56 I N 6.748 127.188 120.570 -0.217 0.000 2.410 56 I HA 0.366 4.536 4.170 0.001 0.000 0.286 56 I C -0.302 175.808 176.117 -0.012 0.000 1.009 56 I CA -0.680 60.554 61.300 -0.111 0.000 1.111 56 I CB 1.292 39.267 38.000 -0.042 0.000 1.262 56 I HN 0.444 nan 8.210 nan 0.000 0.443 57 K N 6.359 126.776 120.400 0.029 0.000 2.118 57 K HA 0.403 4.723 4.320 0.001 0.000 0.254 57 K C -1.832 174.796 176.600 0.045 0.000 0.961 57 K CA -1.601 54.705 56.287 0.032 0.000 0.876 57 K CB 1.403 33.925 32.500 0.036 0.000 1.077 57 K HN 0.143 nan 8.250 nan 0.000 0.440 58 P HA -0.224 nan 4.420 nan 0.000 0.216 58 P C 0.431 177.754 177.300 0.038 0.000 1.150 58 P CA 1.450 64.567 63.100 0.029 0.000 0.843 58 P CB 0.096 31.803 31.700 0.012 0.000 0.787 59 D N -2.144 118.280 120.400 0.041 0.000 2.349 59 D HA 0.071 4.711 4.640 0.001 0.000 0.224 59 D C 1.381 177.718 176.300 0.062 0.000 1.029 59 D CA 0.702 54.729 54.000 0.045 0.000 0.879 59 D CB -0.809 40.016 40.800 0.041 0.000 0.906 59 D HN 0.270 nan 8.370 nan 0.000 0.528 60 G N -0.484 108.364 108.800 0.080 0.000 2.179 60 G HA2 -0.252 3.709 3.960 0.001 0.000 0.220 60 G HA3 -0.252 3.709 3.960 0.001 0.000 0.220 60 G C 0.275 175.268 174.900 0.154 0.000 0.990 60 G CA 0.054 45.218 45.100 0.108 0.000 0.646 60 G HN 0.371 nan 8.290 nan 0.000 0.517 61 S N 0.290 116.073 115.700 0.138 0.000 2.546 61 S HA 0.480 4.950 4.470 0.001 0.000 0.290 61 S C -0.496 174.238 174.600 0.222 0.000 1.290 61 S CA 0.410 58.711 58.200 0.169 0.000 1.069 61 S CB 0.704 63.972 63.200 0.113 0.000 0.846 61 S HN 0.707 nan 8.310 nan 0.000 0.495 62 F N 3.969 123.976 119.950 0.094 0.000 2.557 62 F HA 0.618 5.145 4.527 0.001 0.000 0.316 62 F C -1.262 174.606 175.800 0.114 0.000 1.141 62 F CA -0.858 57.190 58.000 0.080 0.000 0.922 62 F CB 0.863 39.898 39.000 0.059 0.000 1.194 62 F HN 0.370 nan 8.300 nan 0.000 0.443 63 L N 7.096 128.259 121.223 -0.100 0.000 2.431 63 L HA 0.614 4.955 4.340 0.001 0.000 0.266 63 L C -1.122 175.701 176.870 -0.078 0.000 0.978 63 L CA -0.818 54.043 54.840 0.034 0.000 0.822 63 L CB 2.554 44.649 42.059 0.059 0.000 1.310 63 L HN 0.484 nan 8.230 nan 0.000 0.409 64 I N 1.538 122.103 120.570 -0.009 0.000 2.410 64 I HA 0.357 4.527 4.170 0.001 0.000 0.286 64 I C -0.906 175.142 176.117 -0.114 0.000 1.009 64 I CA -0.397 60.890 61.300 -0.023 0.000 1.111 64 I CB 1.601 39.644 38.000 0.071 0.000 1.262 64 I HN 0.573 nan 8.210 nan 0.000 0.443 65 H N 4.897 123.957 119.070 -0.017 0.000 2.469 65 H HA 0.402 4.959 4.556 0.001 0.000 0.342 65 H C -0.497 174.833 175.328 0.002 0.000 1.115 65 H CA -0.509 55.535 56.048 -0.007 0.000 1.204 65 H CB 1.523 31.267 29.762 -0.030 0.000 1.492 65 H HN 0.532 nan 8.280 nan 0.000 0.499 66 Q N 1.588 121.462 119.800 0.123 0.000 2.448 66 Q HA 0.195 4.536 4.340 0.001 0.000 0.192 66 Q C 0.242 176.309 176.000 0.111 0.000 1.001 66 Q CA -0.996 54.866 55.803 0.099 0.000 1.018 66 Q CB 0.781 29.557 28.738 0.063 0.000 1.290 66 Q HN 0.678 nan 8.270 nan 0.000 0.517 67 N N -0.748 117.998 118.700 0.076 0.000 2.313 67 N HA 0.054 4.794 4.740 0.001 0.000 0.207 67 N C 0.170 175.709 175.510 0.049 0.000 1.141 67 N CA 0.148 53.234 53.050 0.060 0.000 0.830 67 N CB 0.437 38.952 38.487 0.047 0.000 1.008 67 N HN 0.493 nan 8.380 nan 0.000 0.481 68 K N -0.386 120.050 120.400 0.061 0.000 2.494 68 K HA 0.217 4.538 4.320 0.001 0.000 0.201 68 K C 0.146 176.775 176.600 0.049 0.000 1.338 68 K CA 0.229 56.543 56.287 0.044 0.000 0.935 68 K CB 0.927 33.447 32.500 0.033 0.000 1.514 68 K HN -0.010 nan 8.250 nan 0.000 0.490 69 K N 0.286 120.726 120.400 0.067 0.000 2.502 69 K HA 0.293 4.613 4.320 0.001 0.000 0.252 69 K C 0.873 177.523 176.600 0.083 0.000 1.043 69 K CA -0.645 55.674 56.287 0.055 0.000 0.999 69 K CB 0.798 33.318 32.500 0.034 0.000 1.343 69 K HN -0.121 nan 8.250 nan 0.000 0.513 70 R N 1.118 121.651 120.500 0.055 0.000 2.062 70 R HA -0.040 4.300 4.340 0.001 0.000 0.226 70 R C -0.386 175.988 176.300 0.124 0.000 1.125 70 R CA 1.244 57.382 56.100 0.062 0.000 0.966 70 R CB 0.038 30.348 30.300 0.016 0.000 0.861 70 R HN 0.554 nan 8.270 nan 0.000 0.433 71 E N 2.741 122.963 120.200 0.037 0.000 2.392 71 E HA 0.126 4.476 4.350 0.001 0.000 0.264 71 E C -2.180 174.340 176.600 -0.134 0.000 1.024 71 E CA -1.770 54.601 56.400 -0.048 0.000 0.903 71 E CB 0.307 29.953 29.700 -0.091 0.000 0.963 71 E HN 0.299 nan 8.360 nan 0.000 0.432 72 P HA -0.060 nan 4.420 nan 0.000 0.272 72 P C 0.348 177.554 177.300 -0.158 0.000 1.240 72 P CA -0.174 62.553 63.100 -0.622 0.000 0.791 72 P CB 0.895 32.337 31.700 -0.431 0.000 0.978 73 V N 0.639 120.483 119.914 -0.118 0.000 2.788 73 V HA 0.039 4.160 4.120 0.001 0.000 0.251 73 V C 0.630 176.748 176.094 0.040 0.000 1.068 73 V CA 1.442 63.735 62.300 -0.011 0.000 1.090 73 V CB -0.526 31.285 31.823 -0.019 0.000 0.710 73 V HN 0.604 nan 8.190 nan 0.000 0.467 74 N N -1.322 117.425 118.700 0.077 0.000 2.598 74 N HA 0.352 5.092 4.740 0.001 0.000 0.263 74 N C -1.809 173.837 175.510 0.225 0.000 1.254 74 N CA -0.240 52.829 53.050 0.032 0.000 0.863 74 N CB 2.445 40.897 38.487 -0.058 0.000 1.586 74 N HN 0.334 nan 8.380 nan 0.000 0.491 75 W N 0.589 121.882 121.300 -0.012 0.000 3.066 75 W HA 0.632 5.292 4.660 0.001 0.000 0.330 75 W C -1.844 174.730 176.519 0.091 0.000 1.253 75 W CA -0.650 56.731 57.345 0.061 0.000 1.187 75 W CB 0.999 30.457 29.460 -0.003 0.000 1.434 75 W HN 0.431 nan 8.180 nan 0.000 0.572 76 Q N 2.820 122.796 119.800 0.293 0.000 2.284 76 Q HA 0.510 4.851 4.340 0.001 0.000 0.269 76 Q C -2.556 173.595 176.000 0.251 0.000 1.026 76 Q CA -2.006 53.877 55.803 0.134 0.000 0.831 76 Q CB 3.319 32.078 28.738 0.034 0.000 1.322 76 Q HN 0.282 nan 8.270 nan 0.000 0.419 77 P HA 0.188 nan 4.420 nan 0.000 0.272 77 P C -2.573 174.807 177.300 0.134 0.000 1.240 77 P CA -1.322 61.893 63.100 0.193 0.000 0.791 77 P CB -0.281 31.510 31.700 0.151 0.000 0.978 78 P HA 0.052 nan 4.420 nan 0.000 0.264 78 P C 0.944 178.283 177.300 0.066 0.000 1.183 78 P CA 1.474 64.624 63.100 0.084 0.000 0.763 78 P CB -0.306 31.434 31.700 0.068 0.000 0.807 79 G N 1.111 109.945 108.800 0.057 0.000 2.168 79 G HA2 -0.168 3.793 3.960 0.001 0.000 0.197 79 G HA3 -0.168 3.793 3.960 0.001 0.000 0.197 79 G C 0.098 175.016 174.900 0.030 0.000 0.997 79 G CA -0.278 44.846 45.100 0.040 0.000 0.658 79 G HN 0.548 nan 8.290 nan 0.000 0.513 80 S N 0.028 115.748 115.700 0.034 0.000 2.585 80 S HA 0.656 5.127 4.470 0.001 0.000 0.277 80 S C 0.047 174.654 174.600 0.011 0.000 1.241 80 S CA -0.414 57.788 58.200 0.004 0.000 1.041 80 S CB 2.092 65.285 63.200 -0.012 0.000 0.987 80 S HN 0.565 nan 8.310 nan 0.000 0.512 81 K N 1.867 122.260 120.400 -0.013 0.000 2.156 81 K HA 0.542 4.862 4.320 0.001 0.000 0.271 81 K C -1.234 175.362 176.600 -0.005 0.000 0.995 81 K CA -0.526 55.764 56.287 0.004 0.000 0.890 81 K CB 0.761 33.264 32.500 0.005 0.000 1.073 81 K HN 0.370 nan 8.250 nan 0.000 0.454 82 V N 3.059 122.994 119.914 0.034 0.000 2.547 82 V HA 0.580 4.701 4.120 0.001 0.000 0.299 82 V C -0.277 175.860 176.094 0.071 0.000 1.040 82 V CA -0.694 61.640 62.300 0.057 0.000 0.913 82 V CB 1.739 33.638 31.823 0.126 0.000 0.992 82 V HN 0.900 nan 8.190 nan 0.000 0.449 83 T N 4.151 118.758 114.554 0.089 0.000 2.916 83 T HA 0.635 4.985 4.350 0.001 0.000 0.305 83 T C -1.657 173.171 174.700 0.213 0.000 1.119 83 T CA -0.285 61.882 62.100 0.111 0.000 1.008 83 T CB 1.636 70.535 68.868 0.050 0.000 1.129 83 T HN 0.491 nan 8.240 nan 0.000 0.480 84 F N 2.536 122.502 119.950 0.026 0.000 2.556 84 F HA 0.708 5.236 4.527 0.001 0.000 0.314 84 F C 0.020 175.833 175.800 0.022 0.000 1.106 84 F CA -0.981 57.038 58.000 0.032 0.000 0.911 84 F CB 1.607 40.633 39.000 0.043 0.000 1.190 84 F HN 0.470 nan 8.300 nan 0.000 0.448 85 K N 4.084 123.996 120.400 -0.813 0.000 2.887 85 K HA 0.116 4.437 4.320 0.001 0.000 0.165 85 K C -0.048 176.189 176.600 -0.605 0.000 1.121 85 K CA 0.715 56.606 56.287 -0.660 0.000 1.128 85 K CB 0.280 32.618 32.500 -0.271 0.000 0.763 85 K HN 0.765 nan 8.250 nan 0.000 0.422 86 E N 0.241 119.919 120.200 -0.871 0.000 4.244 86 E HA -0.148 4.203 4.350 0.001 0.000 0.410 86 E C -1.324 175.295 176.600 0.032 0.000 0.548 86 E CA 1.668 57.929 56.400 -0.233 0.000 1.450 86 E CB -1.469 28.148 29.700 -0.138 0.000 1.911 86 E HN 0.564 nan 8.360 nan 0.000 0.350 87 N N 0.093 118.806 118.700 0.022 0.000 2.265 87 N HA 0.614 5.354 4.740 0.001 0.000 0.300 87 N C -0.652 175.059 175.510 0.334 0.000 1.148 87 N CA -0.038 53.118 53.050 0.177 0.000 0.772 87 N CB 1.992 40.532 38.487 0.087 0.000 1.434 87 N HN 0.035 nan 8.380 nan 0.000 0.481 91 S N 7.708 123.283 115.700 -0.209 0.000 2.449 91 S HA 0.626 5.097 4.470 0.001 0.000 0.310 91 S C -0.520 173.980 174.600 -0.167 0.000 1.096 91 S CA -0.449 57.617 58.200 -0.224 0.000 1.095 91 S CB 1.842 64.959 63.200 -0.139 0.000 1.007 91 S HN 0.542 nan 8.310 nan 0.000 0.474 92 I N 4.429 124.872 120.570 -0.212 0.000 2.337 92 I HA 0.314 4.484 4.170 0.001 0.000 0.285 92 I C 0.655 176.701 176.117 -0.118 0.000 1.041 92 I CA -0.765 60.461 61.300 -0.124 0.000 1.199 92 I CB 0.224 38.171 38.000 -0.089 0.000 1.370 92 I HN 0.648 nan 8.210 nan 0.000 0.470 93 R N 6.180 126.672 120.500 -0.013 0.000 2.978 93 R HA 0.300 4.641 4.340 0.001 0.000 0.298 93 R C 0.061 176.390 176.300 0.049 0.000 1.296 93 R CA -0.397 55.755 56.100 0.087 0.000 1.181 93 R CB -0.315 30.086 30.300 0.167 0.000 1.348 93 R HN 0.513 nan 8.270 nan 0.000 0.585 94 R N 1.782 122.292 120.500 0.017 0.000 4.609 94 R HA 0.169 4.510 4.340 0.001 0.000 0.235 94 R C -0.014 176.299 176.300 0.023 0.000 1.836 94 R CA -0.280 55.832 56.100 0.019 0.000 1.564 94 R CB 0.042 30.350 30.300 0.013 0.000 1.382 94 R HN 0.233 nan 8.270 nan 0.000 0.776 95 R N -1.581 118.939 120.500 0.034 0.000 3.205 95 R HA -0.086 4.255 4.340 0.001 0.000 0.425 95 R C -2.107 174.215 176.300 0.035 0.000 0.465 95 R CA 0.898 57.018 56.100 0.033 0.000 1.455 95 R CB -2.516 27.799 30.300 0.024 0.000 1.999 95 R HN 0.412 nan 8.270 nan 0.000 0.317 96 P HA 0.373 nan 4.420 nan 0.000 0.283 96 P C -1.060 176.278 177.300 0.064 0.000 1.271 96 P CA -0.560 62.565 63.100 0.041 0.000 0.841 96 P CB 0.465 32.176 31.700 0.018 0.000 1.122 97 Y N 0.210 120.478 120.300 -0.053 0.000 2.330 97 Y HA 0.454 5.005 4.550 0.001 0.000 0.336 97 Y C -0.384 175.446 175.900 -0.117 0.000 1.036 97 Y CA -0.284 57.769 58.100 -0.077 0.000 1.125 97 Y CB 1.312 39.724 38.460 -0.080 0.000 1.194 97 Y HN 0.335 nan 8.280 nan 0.000 0.469 98 E N 5.879 125.560 120.200 -0.866 0.000 2.290 98 E HA 0.367 4.718 4.350 0.001 0.000 0.274 98 E C -1.488 174.573 176.600 -0.899 0.000 0.889 98 E CA -1.050 54.883 56.400 -0.778 0.000 0.760 98 E CB 2.355 31.836 29.700 -0.365 0.000 1.206 98 E HN 0.568 nan 8.360 nan 0.000 0.419 99 R N 2.916 122.927 120.500 -0.816 0.000 2.451 99 R HA 0.404 4.744 4.340 0.001 0.000 0.307 99 R C -1.675 174.418 176.300 -0.346 0.000 0.965 99 R CA -0.830 54.955 56.100 -0.525 0.000 0.865 99 R CB 0.952 31.032 30.300 -0.367 0.000 1.174 99 R HN 0.308 nan 8.270 nan 0.000 0.455 100 L N 3.802 124.880 121.223 -0.242 0.000 2.319 100 L HA 0.429 4.769 4.340 0.001 0.000 0.281 100 L C -0.816 175.965 176.870 -0.149 0.000 1.005 100 L CA -0.125 54.646 54.840 -0.116 0.000 0.828 100 L CB 1.591 43.578 42.059 -0.119 0.000 1.227 100 L HN 0.651 nan 8.230 nan 0.000 0.415 101 E N 4.110 124.313 120.200 0.006 0.000 2.187 101 E HA 0.529 4.879 4.350 0.001 0.000 0.268 101 E C -1.743 174.954 176.600 0.161 0.000 0.896 101 E CA -0.794 55.648 56.400 0.069 0.000 0.766 101 E CB 1.924 31.686 29.700 0.104 0.000 1.142 101 E HN 0.440 nan 8.360 nan 0.000 0.408 102 V N 5.188 125.213 119.914 0.184 0.000 2.294 102 V HA 0.118 4.238 4.120 0.001 0.000 0.272 102 V C -0.190 176.019 176.094 0.192 0.000 1.027 102 V CA -0.575 61.844 62.300 0.199 0.000 0.823 102 V CB 0.824 32.795 31.823 0.248 0.000 1.030 102 V HN 0.735 nan 8.190 nan 0.000 0.457 103 E N 6.447 126.765 120.200 0.197 0.000 2.070 103 E HA 0.334 4.685 4.350 0.001 0.000 0.282 103 E C -0.521 176.154 176.600 0.126 0.000 1.104 103 E CA -0.506 55.997 56.400 0.173 0.000 0.876 103 E CB 0.760 30.590 29.700 0.216 0.000 1.055 103 E HN 0.643 nan 8.360 nan 0.000 0.401 104 I N 5.574 126.220 120.570 0.126 0.000 2.517 104 I HA -0.009 4.161 4.170 0.001 0.000 0.285 104 I C 1.097 177.245 176.117 0.051 0.000 1.106 104 I CA -0.057 61.295 61.300 0.087 0.000 1.402 104 I CB 0.540 38.611 38.000 0.118 0.000 1.399 104 I HN 0.774 nan 8.210 nan 0.000 0.535 105 I N 3.976 124.552 120.570 0.011 0.000 2.628 105 I HA -0.003 4.167 4.170 0.001 0.000 0.255 105 I C 0.596 176.681 176.117 -0.053 0.000 1.119 105 I CA 0.746 62.041 61.300 -0.007 0.000 1.448 105 I CB 0.345 38.342 38.000 -0.005 0.000 1.133 105 I HN 0.604 nan 8.210 nan 0.000 0.438 106 E N 1.790 121.909 120.200 -0.136 0.000 2.466 106 E HA 0.238 4.588 4.350 0.001 0.000 0.308 106 E C -2.712 173.639 176.600 -0.415 0.000 0.933 106 E CA -1.808 54.437 56.400 -0.257 0.000 0.800 106 E CB 1.288 30.797 29.700 -0.319 0.000 1.434 106 E HN -0.157 nan 8.360 nan 0.000 0.389 107 P HA 0.160 nan 4.420 nan 0.000 0.288 107 P C -0.272 176.965 177.300 -0.105 0.000 1.363 107 P CA -0.195 62.818 63.100 -0.145 0.000 0.837 107 P CB 0.070 31.755 31.700 -0.026 0.000 0.981 108 Y N 1.202 121.555 120.300 0.089 0.000 2.293 108 Y HA 0.009 4.559 4.550 0.000 0.000 0.291 108 Y C 1.496 177.429 175.900 0.055 0.000 1.137 108 Y CA 0.827 58.966 58.100 0.065 0.000 1.202 108 Y CB 0.378 38.877 38.460 0.065 0.000 0.990 108 Y HN 0.356 nan 8.280 nan 0.000 0.537 109 S N -0.857 114.997 115.700 0.257 0.000 2.614 109 S HA 0.433 4.903 4.470 0.001 0.000 0.280 109 S C -2.093 172.667 174.600 0.267 0.000 1.111 109 S CA -0.957 57.361 58.200 0.197 0.000 0.847 109 S CB 0.631 63.887 63.200 0.093 0.000 1.079 109 S HN 0.151 nan 8.310 nan 0.000 0.452 110 L N 3.578 124.905 121.223 0.173 0.000 2.386 110 L HA 0.925 5.266 4.340 0.001 0.000 0.271 110 L C -1.637 175.317 176.870 0.140 0.000 0.993 110 L CA -0.636 54.289 54.840 0.141 0.000 0.819 110 L CB 1.841 43.928 42.059 0.046 0.000 1.294 110 L HN 0.592 nan 8.230 nan 0.000 0.414 111 V N 5.056 125.061 119.914 0.153 0.000 2.483 111 V HA 0.422 4.542 4.120 0.001 0.000 0.297 111 V C -0.353 175.806 176.094 0.108 0.000 1.027 111 V CA -0.628 61.752 62.300 0.133 0.000 0.855 111 V CB 1.985 33.919 31.823 0.185 0.000 0.995 111 V HN 0.488 nan 8.190 nan 0.000 0.424 112 V N 5.342 125.318 119.914 0.104 0.000 2.481 112 V HA 0.467 4.587 4.120 0.001 0.000 0.286 112 V C -0.594 175.628 176.094 0.213 0.000 1.042 112 V CA -0.438 61.936 62.300 0.124 0.000 0.928 112 V CB 1.515 33.392 31.823 0.090 0.000 0.986 112 V HN 0.697 nan 8.190 nan 0.000 0.462 113 F N 6.216 126.175 119.950 0.016 0.000 2.513 113 F HA 0.554 5.081 4.527 0.001 0.000 0.358 113 F C -0.423 175.385 175.800 0.014 0.000 1.118 113 F CA -1.756 56.252 58.000 0.013 0.000 1.037 113 F CB 1.098 40.106 39.000 0.013 0.000 1.276 113 F HN 0.320 nan 8.300 nan 0.000 0.446 114 L N 6.447 127.690 121.223 0.034 0.000 2.415 114 L HA 0.430 4.770 4.340 0.001 0.000 0.269 114 L C 0.543 177.207 176.870 -0.343 0.000 1.244 114 L CA -0.125 54.641 54.840 -0.124 0.000 1.113 114 L CB -0.437 41.602 42.059 -0.033 0.000 1.352 114 L HN 0.668 nan 8.230 nan 0.000 0.433 115 A N 2.610 125.056 122.820 -0.623 0.000 2.301 115 A HA 0.458 4.778 4.320 0.001 0.000 0.312 115 A C 0.086 177.487 177.584 -0.303 0.000 1.182 115 A CA -0.570 51.028 52.037 -0.731 0.000 0.826 115 A CB 0.532 18.858 19.000 -1.123 0.000 1.134 115 A HN 0.582 nan 8.150 nan 0.000 0.501 116 E N 1.222 121.314 120.200 -0.181 0.000 2.373 116 E HA 0.130 4.481 4.350 0.001 0.000 0.267 116 E C -0.682 175.893 176.600 -0.041 0.000 1.032 116 E CA -0.380 55.974 56.400 -0.076 0.000 0.889 116 E CB 0.518 30.201 29.700 -0.028 0.000 0.984 116 E HN 0.618 nan 8.360 nan 0.000 0.425 117 D N 1.375 121.762 120.400 -0.020 0.000 2.478 117 D HA -0.118 4.523 4.640 0.001 0.000 0.234 117 D C -0.736 175.600 176.300 0.060 0.000 1.154 117 D CA 0.691 54.698 54.000 0.011 0.000 0.874 117 D CB 0.173 40.968 40.800 -0.007 0.000 1.198 117 D HN 0.284 nan 8.370 nan 0.000 0.455 118 Y N 1.975 122.259 120.300 -0.027 0.000 2.367 118 Y HA 0.175 4.726 4.550 0.001 0.000 0.342 118 Y C -0.252 175.642 175.900 -0.010 0.000 0.979 118 Y CA -0.625 57.465 58.100 -0.016 0.000 1.161 118 Y CB 0.601 39.054 38.460 -0.011 0.000 1.155 118 Y HN 0.157 nan 8.280 nan 0.000 0.503 119 E N 5.661 125.501 120.200 -0.600 0.000 2.227 119 E HA 0.118 4.468 4.350 0.001 0.000 0.282 119 E C -0.075 176.016 176.600 -0.848 0.000 1.015 119 E CA -0.570 55.519 56.400 -0.518 0.000 0.823 119 E CB 1.058 30.594 29.700 -0.274 0.000 1.081 119 E HN 0.691 nan 8.360 nan 0.000 0.396 127 E N 0.573 120.800 120.200 0.046 0.000 2.285 127 E HA 0.104 4.454 4.350 0.001 0.000 0.194 127 E C 2.152 178.787 176.600 0.059 0.000 0.997 127 E CA 0.859 57.292 56.400 0.054 0.000 0.845 127 E CB -0.275 29.462 29.700 0.061 0.000 0.782 127 E HN 0.691 nan 8.360 nan 0.000 0.491 128 A N 1.399 124.248 122.820 0.049 0.000 1.908 128 A HA -0.171 4.149 4.320 0.001 0.000 0.218 128 A C 1.344 178.957 177.584 0.048 0.000 1.181 128 A CA 0.982 53.046 52.037 0.045 0.000 0.627 128 A CB -0.228 18.788 19.000 0.027 0.000 0.818 128 A HN 0.121 nan 8.150 nan 0.000 0.445 132 N N 0.880 119.680 118.700 0.167 0.000 2.094 132 N HA -0.127 4.613 4.740 0.001 0.000 0.191 132 N C 1.577 177.178 175.510 0.151 0.000 1.023 132 N CA 1.547 54.678 53.050 0.135 0.000 0.857 132 N CB -0.340 38.183 38.487 0.059 0.000 1.013 132 N HN 0.396 nan 8.380 nan 0.000 0.426 133 L N 1.065 122.356 121.223 0.113 0.000 2.046 133 L HA -0.023 4.317 4.340 0.001 0.000 0.208 133 L C 2.008 178.932 176.870 0.091 0.000 1.077 133 L CA 1.179 56.068 54.840 0.082 0.000 0.747 133 L CB -0.797 41.294 42.059 0.052 0.000 0.896 133 L HN 0.127 nan 8.230 nan 0.000 0.432 134 I N -1.446 119.188 120.570 0.107 0.000 2.252 134 I HA -0.330 3.840 4.170 0.001 0.000 0.245 134 I C 2.310 178.430 176.117 0.006 0.000 1.102 134 I CA 1.157 62.493 61.300 0.061 0.000 1.385 134 I CB -0.337 37.691 38.000 0.047 0.000 1.064 134 I HN 0.057 nan 8.210 nan 0.000 0.414 135 F N 0.836 120.806 119.950 0.034 0.000 2.186 135 F HA -0.185 4.342 4.527 0.001 0.000 0.299 135 F C 2.566 178.356 175.800 -0.016 0.000 1.090 135 F CA 1.519 59.513 58.000 -0.010 0.000 1.307 135 F CB -0.297 38.690 39.000 -0.023 0.000 1.019 135 F HN 0.042 nan 8.300 nan 0.000 0.489 136 E N 0.118 120.421 120.200 0.171 0.000 2.072 136 E HA -0.181 4.169 4.350 0.001 0.000 0.191 136 E C 0.569 177.199 176.600 0.051 0.000 0.985 136 E CA 0.887 57.342 56.400 0.092 0.000 0.801 136 E CB 0.063 29.807 29.700 0.074 0.000 0.750 136 E HN 0.227 nan 8.360 nan 0.000 0.452 137 N N -0.885 117.841 118.700 0.043 0.000 2.710 137 N HA 0.116 4.857 4.740 0.001 0.000 0.244 137 N C -2.497 173.031 175.510 0.029 0.000 1.321 137 N CA -1.288 51.777 53.050 0.025 0.000 0.758 137 N CB 1.205 39.705 38.487 0.021 0.000 1.284 137 N HN -0.117 nan 8.380 nan 0.000 0.530 138 P HA -0.135 nan 4.420 nan 0.000 0.222 138 P C 1.207 178.582 177.300 0.124 0.000 1.142 138 P CA 0.828 63.995 63.100 0.110 0.000 0.788 138 P CB 0.119 31.832 31.700 0.022 0.000 0.767 139 R N 0.253 120.784 120.500 0.051 0.000 2.152 139 R HA -0.096 4.244 4.340 0.001 0.000 0.232 139 R C 1.902 178.201 176.300 -0.001 0.000 1.117 139 R CA 1.243 57.359 56.100 0.027 0.000 0.981 139 R CB -0.677 29.630 30.300 0.012 0.000 0.870 139 R HN 0.153 nan 8.270 nan 0.000 0.451 140 V N -1.202 118.707 119.914 -0.007 0.000 2.568 140 V HA -0.202 3.919 4.120 0.001 0.000 0.253 140 V C 1.888 177.929 176.094 -0.089 0.000 1.072 140 V CA 1.349 63.625 62.300 -0.040 0.000 1.084 140 V CB -0.478 31.325 31.823 -0.033 0.000 0.676 140 V HN 0.130 nan 8.190 nan 0.000 0.469 141 I N -0.298 120.209 120.570 -0.104 0.000 2.364 141 I HA 0.309 4.479 4.170 0.001 0.000 0.241 141 I C 1.171 177.179 176.117 -0.182 0.000 1.082 141 I CA 0.827 61.987 61.300 -0.232 0.000 1.401 141 I CB -0.657 37.047 38.000 -0.494 0.000 1.126 141 I HN 0.516 nan 8.210 nan 0.000 0.429 142 E N -0.148 120.000 120.200 -0.086 0.000 2.396 142 E HA 0.108 4.458 4.350 0.001 0.000 0.280 142 E C -1.267 175.354 176.600 0.034 0.000 1.065 142 E CA -0.598 55.780 56.400 -0.037 0.000 0.831 142 E CB 2.070 31.736 29.700 -0.055 0.000 1.272 142 E HN 0.019 nan 8.360 nan 0.000 0.443 143 E N 0.395 120.606 120.200 0.019 0.000 2.351 143 E HA 0.283 4.633 4.350 0.001 0.000 0.266 143 E C 0.459 177.085 176.600 0.043 0.000 1.031 143 E CA 1.366 57.781 56.400 0.025 0.000 0.911 143 E CB 0.307 30.013 29.700 0.009 0.000 0.986 143 E HN 0.726 nan 8.360 nan 0.000 0.446 144 G N 4.428 113.252 108.800 0.041 0.000 2.221 144 G HA2 -0.303 3.657 3.960 0.001 0.000 0.265 144 G HA3 -0.303 3.657 3.960 0.001 0.000 0.265 144 G C -0.283 174.655 174.900 0.064 0.000 1.041 144 G CA 0.182 45.298 45.100 0.027 0.000 0.807 144 G HN 0.525 nan 8.290 nan 0.000 0.502 145 F N 1.266 121.172 119.950 -0.074 0.000 2.404 145 F HA 0.654 5.181 4.527 0.001 0.000 0.345 145 F C 0.225 175.953 175.800 -0.120 0.000 1.110 145 F CA -1.431 56.513 58.000 -0.095 0.000 1.130 145 F CB 0.898 39.835 39.000 -0.105 0.000 1.129 145 F HN -0.068 nan 8.300 nan 0.000 0.500 146 K N 8.516 128.419 120.400 -0.829 0.000 2.389 146 K HA 0.332 4.653 4.320 0.001 0.000 0.261 146 K C -2.811 173.071 176.600 -1.197 0.000 1.014 146 K CA -1.888 53.917 56.287 -0.802 0.000 0.920 146 K CB 1.299 33.561 32.500 -0.397 0.000 1.149 146 K HN 0.385 nan 8.250 nan 0.000 0.444 147 P HA 0.283 nan 4.420 nan 0.000 0.280 147 P C 0.221 177.178 177.300 -0.573 0.000 1.244 147 P CA -0.247 62.188 63.100 -1.107 0.000 0.784 147 P CB 1.148 31.928 31.700 -1.533 0.000 0.913 148 I N 1.334 121.726 120.570 -0.296 0.000 3.570 148 I HA 0.135 4.305 4.170 0.001 0.000 0.270 148 I C 0.242 176.240 176.117 -0.199 0.000 1.162 148 I CA 0.305 61.418 61.300 -0.312 0.000 1.413 148 I CB 0.135 37.725 38.000 -0.684 0.000 1.437 148 I HN 0.195 nan 8.210 nan 0.000 0.457 149 Y N 1.075 121.499 120.300 0.207 0.000 2.468 149 Y HA 0.614 5.164 4.550 0.001 0.000 0.342 149 Y C -0.083 175.949 175.900 0.221 0.000 1.021 149 Y CA -0.867 57.328 58.100 0.158 0.000 1.079 149 Y CB 1.328 39.825 38.460 0.062 0.000 1.226 149 Y HN -0.179 nan 8.280 nan 0.000 0.460 150 R N 0.856 121.521 120.500 0.275 0.000 2.637 150 R HA 0.303 4.643 4.340 0.001 0.000 0.291 150 R C -0.757 175.603 176.300 0.099 0.000 0.963 150 R CA -0.962 55.242 56.100 0.174 0.000 0.901 150 R CB 1.443 31.774 30.300 0.051 0.000 1.160 150 R HN 0.814 nan 8.270 nan 0.000 0.457 151 E N 1.022 121.260 120.200 0.063 0.000 2.228 151 E HA -0.242 4.108 4.350 0.001 0.000 0.213 151 E C -0.742 175.850 176.600 -0.013 0.000 1.282 151 E CA 0.671 57.078 56.400 0.011 0.000 0.707 151 E CB -0.675 29.031 29.700 0.010 0.000 1.150 151 E HN 0.216 nan 8.360 nan 0.000 0.362 152 K N 1.585 121.968 120.400 -0.028 0.000 2.316 152 K HA 0.217 4.538 4.320 0.001 0.000 0.289 152 K C -2.650 173.875 176.600 -0.126 0.000 1.070 152 K CA -2.199 54.038 56.287 -0.082 0.000 0.928 152 K CB 0.780 33.215 32.500 -0.109 0.000 1.039 152 K HN -0.164 nan 8.250 nan 0.000 0.480 153 P HA 0.071 nan 4.420 nan 0.000 0.267 153 P C -0.754 176.479 177.300 -0.112 0.000 1.205 153 P CA -0.132 62.910 63.100 -0.097 0.000 0.765 153 P CB 0.590 32.248 31.700 -0.070 0.000 0.828 154 I N 2.468 122.984 120.570 -0.091 0.000 3.067 154 I HA 0.342 4.512 4.170 0.001 0.000 0.312 154 I C 1.720 177.794 176.117 -0.071 0.000 1.073 154 I CA -1.087 60.168 61.300 -0.074 0.000 1.016 154 I CB 1.420 39.382 38.000 -0.062 0.000 1.227 154 I HN 0.218 nan 8.210 nan 0.000 0.456 155 R N 0.776 121.198 120.500 -0.130 0.000 2.096 155 R HA -0.127 4.213 4.340 0.001 0.000 0.240 155 R C 0.071 176.230 176.300 -0.235 0.000 1.139 155 R CA 1.474 57.418 56.100 -0.259 0.000 0.952 155 R CB -0.186 29.834 30.300 -0.467 0.000 0.854 155 R HN 0.486 nan 8.270 nan 0.000 0.436 156 H N -1.077 118.032 119.070 0.064 0.000 2.502 156 H HA 0.445 5.001 4.556 0.001 0.000 0.268 156 H C 0.419 175.837 175.328 0.150 0.000 1.177 156 H CA 0.438 56.537 56.048 0.085 0.000 0.961 156 H CB 0.790 30.598 29.762 0.077 0.000 1.737 156 H HN 0.410 nan 8.280 nan 0.000 0.569 157 G N 0.021 108.934 108.800 0.188 0.000 2.350 157 G HA2 0.185 4.145 3.960 0.001 0.000 0.276 157 G HA3 0.185 4.145 3.960 0.001 0.000 0.276 157 G C -1.748 173.120 174.900 -0.053 0.000 1.313 157 G CA -0.899 44.307 45.100 0.177 0.000 0.903 157 G HN 0.099 nan 8.290 nan 0.000 0.490 158 I N 0.357 120.789 120.570 -0.230 0.000 2.499 158 I HA 0.500 4.670 4.170 0.001 0.000 0.288 158 I C -0.437 175.314 176.117 -0.609 0.000 1.048 158 I CA -1.069 60.052 61.300 -0.299 0.000 1.062 158 I CB 2.091 40.020 38.000 -0.119 0.000 1.238 158 I HN 0.289 nan 8.210 nan 0.000 0.426 159 V N 5.491 125.137 119.914 -0.448 0.000 2.398 159 V HA 0.159 4.280 4.120 0.001 0.000 0.286 159 V C 0.500 176.513 176.094 -0.136 0.000 1.026 159 V CA -0.311 61.746 62.300 -0.405 0.000 0.868 159 V CB 1.544 33.220 31.823 -0.247 0.000 0.982 159 V HN 0.694 nan 8.190 nan 0.000 0.443 160 D N 2.929 123.294 120.400 -0.058 0.000 2.088 160 D HA -0.083 4.557 4.640 0.001 0.000 0.191 160 D C 0.666 177.024 176.300 0.096 0.000 0.992 160 D CA 1.586 55.607 54.000 0.036 0.000 0.831 160 D CB 0.197 41.038 40.800 0.067 0.000 0.973 160 D HN 0.354 nan 8.370 nan 0.000 0.447 164 V N 1.442 121.304 119.914 -0.086 0.000 2.760 164 V HA 0.594 4.715 4.120 0.001 0.000 0.309 164 V C -1.019 175.098 176.094 0.038 0.000 1.077 164 V CA -0.401 61.888 62.300 -0.019 0.000 0.910 164 V CB 1.876 33.655 31.823 -0.073 0.000 1.008 164 V HN 1.124 nan 8.190 nan 0.000 0.424 165 D N 3.924 124.388 120.400 0.107 0.000 2.506 165 D HA 0.196 4.836 4.640 0.001 0.000 0.272 165 D C 1.120 177.450 176.300 0.049 0.000 1.214 165 D CA -0.401 53.681 54.000 0.136 0.000 1.067 165 D CB 0.623 41.493 40.800 0.116 0.000 1.117 165 D HN 0.442 nan 8.370 nan 0.000 0.578 166 K N -0.758 119.671 120.400 0.047 0.000 2.071 166 K HA -0.229 4.091 4.320 0.001 0.000 0.217 166 K C 0.489 177.095 176.600 0.010 0.000 1.054 166 K CA 2.114 58.413 56.287 0.020 0.000 0.937 166 K CB -0.225 32.287 32.500 0.020 0.000 0.719 166 K HN 0.412 nan 8.250 nan 0.000 0.454 167 D N -1.416 118.992 120.400 0.014 0.000 2.328 167 D HA 0.081 4.721 4.640 0.001 0.000 0.226 167 D C 0.949 177.253 176.300 0.008 0.000 1.066 167 D CA 0.917 54.923 54.000 0.010 0.000 0.861 167 D CB 0.547 41.354 40.800 0.012 0.000 0.912 167 D HN 0.566 nan 8.370 nan 0.000 0.521 168 G N 0.969 109.771 108.800 0.004 0.000 2.159 168 G HA2 -0.279 3.681 3.960 0.001 0.000 0.256 168 G HA3 -0.279 3.681 3.960 0.001 0.000 0.256 168 G C 0.240 175.137 174.900 -0.004 0.000 0.977 168 G CA -0.376 44.722 45.100 -0.004 0.000 0.652 168 G HN 0.241 nan 8.290 nan 0.000 0.531 169 N N 0.155 118.859 118.700 0.007 0.000 2.479 169 N HA 0.301 5.041 4.740 0.001 0.000 0.257 169 N C 0.748 176.255 175.510 -0.005 0.000 1.232 169 N CA 0.012 53.064 53.050 0.004 0.000 0.920 169 N CB 0.775 39.272 38.487 0.016 0.000 1.105 169 N HN 0.327 nan 8.380 nan 0.000 0.444 170 I N 1.578 122.124 120.570 -0.039 0.000 2.471 170 I HA 0.001 4.171 4.170 0.001 0.000 0.286 170 I C -0.023 176.102 176.117 0.013 0.000 1.079 170 I CA -0.167 61.100 61.300 -0.055 0.000 1.398 170 I CB 0.615 38.504 38.000 -0.184 0.000 1.403 170 I HN 0.005 nan 8.210 nan 0.000 0.530 171 V N 7.933 127.890 119.914 0.072 0.000 2.384 171 V HA 0.267 4.387 4.120 0.001 0.000 0.287 171 V C 0.013 176.165 176.094 0.096 0.000 1.020 171 V CA -0.672 61.681 62.300 0.088 0.000 0.850 171 V CB 1.805 33.715 31.823 0.145 0.000 0.987 171 V HN 0.342 nan 8.190 nan 0.000 0.436 172 V N 6.965 126.913 119.914 0.056 0.000 2.432 172 V HA 0.415 4.536 4.120 0.001 0.000 0.275 172 V C -0.023 176.094 176.094 0.039 0.000 1.043 172 V CA -0.320 62.021 62.300 0.068 0.000 0.925 172 V CB 1.431 33.311 31.823 0.095 0.000 0.985 172 V HN 0.600 nan 8.190 nan 0.000 0.466 173 L N 4.330 125.581 121.223 0.046 0.000 2.296 173 L HA 0.597 4.937 4.340 0.001 0.000 0.286 173 L C -0.266 176.642 176.870 0.064 0.000 1.023 173 L CA -0.578 54.271 54.840 0.015 0.000 0.812 173 L CB 1.821 43.873 42.059 -0.013 0.000 1.223 173 L HN 0.571 nan 8.230 nan 0.000 0.421 174 E N 4.167 124.413 120.200 0.075 0.000 2.113 174 E HA 0.454 4.804 4.350 0.001 0.000 0.273 174 E C -1.331 175.317 176.600 0.079 0.000 0.924 174 E CA -0.335 56.134 56.400 0.115 0.000 0.764 174 E CB 0.976 30.770 29.700 0.157 0.000 1.104 174 E HN 0.403 nan 8.360 nan 0.000 0.406 175 L N 4.907 126.177 121.223 0.079 0.000 2.272 175 L HA 0.538 4.879 4.340 0.001 0.000 0.289 175 L C 0.320 177.238 176.870 0.080 0.000 1.032 175 L CA -0.825 54.054 54.840 0.064 0.000 0.810 175 L CB 0.824 42.918 42.059 0.059 0.000 1.205 175 L HN 0.228 nan 8.230 nan 0.000 0.422 176 K N 2.635 123.085 120.400 0.082 0.000 2.267 176 K HA 0.412 4.733 4.320 0.001 0.000 0.246 176 K C 0.361 177.006 176.600 0.076 0.000 0.954 176 K CA -0.767 55.572 56.287 0.087 0.000 0.824 176 K CB 2.894 35.455 32.500 0.102 0.000 1.167 176 K HN 0.618 nan 8.250 nan 0.000 0.431 177 R N 0.053 120.594 120.500 0.069 0.000 2.335 177 R HA 0.219 4.559 4.340 0.001 0.000 0.210 177 R C 0.668 177.003 176.300 0.059 0.000 0.892 177 R CA -0.064 56.071 56.100 0.059 0.000 1.048 177 R CB 0.494 30.824 30.300 0.050 0.000 1.067 177 R HN 0.278 nan 8.270 nan 0.000 0.524 178 R N 0.850 121.388 120.500 0.064 0.000 2.944 178 R HA 0.360 4.700 4.340 0.001 0.000 0.233 178 R C -0.539 175.802 176.300 0.069 0.000 1.346 178 R CA -1.095 55.039 56.100 0.058 0.000 1.082 178 R CB 0.658 30.988 30.300 0.049 0.000 1.434 178 R HN -0.099 nan 8.270 nan 0.000 0.510 179 K N 1.234 121.666 120.400 0.054 0.000 2.491 179 K HA -0.009 4.311 4.320 0.001 0.000 0.279 179 K C -0.444 176.188 176.600 0.054 0.000 1.026 179 K CA 0.157 56.472 56.287 0.047 0.000 1.070 179 K CB 0.577 33.090 32.500 0.022 0.000 0.887 179 K HN 0.555 nan 8.250 nan 0.000 0.481 180 A N 4.464 127.322 122.820 0.064 0.000 2.409 180 A HA 0.093 4.413 4.320 0.001 0.000 0.267 180 A C -0.114 177.491 177.584 0.035 0.000 1.127 180 A CA -0.575 51.505 52.037 0.072 0.000 0.795 180 A CB 0.164 19.235 19.000 0.118 0.000 1.061 180 A HN 0.754 nan 8.150 nan 0.000 0.502 181 D N 1.809 122.240 120.400 0.052 0.000 2.549 181 D HA 0.286 4.926 4.640 0.001 0.000 0.270 181 D C 0.887 177.213 176.300 0.043 0.000 1.181 181 D CA -0.826 53.200 54.000 0.042 0.000 1.070 181 D CB 0.138 40.971 40.800 0.056 0.000 1.154 181 D HN 0.152 nan 8.370 nan 0.000 0.602 182 L N -0.268 120.978 121.223 0.039 0.000 2.079 182 L HA -0.179 4.161 4.340 0.001 0.000 0.210 182 L C 2.190 179.080 176.870 0.034 0.000 1.081 182 L CA 1.817 56.672 54.840 0.025 0.000 0.752 182 L CB -1.141 40.931 42.059 0.023 0.000 0.896 182 L HN 0.609 nan 8.230 nan 0.000 0.433 183 H N -0.713 118.350 119.070 -0.012 0.000 2.321 183 H HA -0.158 4.399 4.556 0.001 0.000 0.300 183 H C 1.966 177.284 175.328 -0.017 0.000 1.087 183 H CA 1.555 57.593 56.048 -0.016 0.000 1.319 183 H CB 0.287 30.045 29.762 -0.007 0.000 1.379 183 H HN 0.393 nan 8.280 nan 0.000 0.501 184 A N 0.647 123.500 122.820 0.055 0.000 1.873 184 A HA -0.174 4.147 4.320 0.001 0.000 0.218 184 A C 2.897 180.447 177.584 -0.057 0.000 1.193 184 A CA 2.219 54.267 52.037 0.018 0.000 0.629 184 A CB -1.115 17.934 19.000 0.081 0.000 0.826 184 A HN 0.315 nan 8.150 nan 0.000 0.447 185 V N 0.016 119.907 119.914 -0.039 0.000 2.295 185 V HA -0.246 3.875 4.120 0.001 0.000 0.246 185 V C 2.790 178.817 176.094 -0.111 0.000 1.049 185 V CA 2.399 64.672 62.300 -0.046 0.000 1.024 185 V CB -0.942 30.867 31.823 -0.023 0.000 0.648 185 V HN 0.587 nan 8.190 nan 0.000 0.447 186 S N -1.242 114.363 115.700 -0.158 0.000 2.382 186 S HA -0.192 4.278 4.470 0.001 0.000 0.228 186 S C 1.217 175.628 174.600 -0.315 0.000 1.027 186 S CA 0.942 59.018 58.200 -0.207 0.000 0.991 186 S CB -0.243 62.831 63.200 -0.211 0.000 0.823 186 S HN 0.710 nan 8.310 nan 0.000 0.469 190 R N 0.331 120.702 120.500 -0.215 0.000 2.103 190 R HA -0.118 4.223 4.340 0.001 0.000 0.242 190 R C 1.808 178.104 176.300 -0.006 0.000 1.142 190 R CA 2.314 58.319 56.100 -0.157 0.000 0.960 190 R CB -0.337 29.804 30.300 -0.264 0.000 0.858 190 R HN 0.339 nan 8.270 nan 0.000 0.439 191 Y N -0.750 119.573 120.300 0.038 0.000 2.145 191 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 191 Y C 2.440 178.369 175.900 0.048 0.000 1.145 191 Y CA 0.688 58.816 58.100 0.046 0.000 1.148 191 Y CB -0.195 38.285 38.460 0.035 0.000 0.981 191 Y HN -0.102 nan 8.280 nan 0.000 0.507 192 V N 0.396 120.418 119.914 0.179 0.000 2.261 192 V HA -0.301 3.819 4.120 0.001 0.000 0.246 192 V C 1.769 177.924 176.094 0.102 0.000 1.047 192 V CA 2.123 64.494 62.300 0.118 0.000 1.015 192 V CB -0.581 31.286 31.823 0.074 0.000 0.642 192 V HN 0.396 nan 8.190 nan 0.000 0.446 193 D N -0.176 120.272 120.400 0.081 0.000 2.104 193 D HA -0.177 4.464 4.640 0.001 0.000 0.194 193 D C 2.419 178.784 176.300 0.109 0.000 0.994 193 D CA 1.856 55.902 54.000 0.077 0.000 0.830 193 D CB -0.468 40.364 40.800 0.053 0.000 0.959 193 D HN 0.420 nan 8.370 nan 0.000 0.452 194 S N -0.249 115.541 115.700 0.150 0.000 2.365 194 S HA -0.149 4.321 4.470 0.001 0.000 0.225 194 S C 2.082 176.736 174.600 0.090 0.000 1.039 194 S CA 0.946 59.235 58.200 0.149 0.000 1.033 194 S CB -0.288 63.016 63.200 0.173 0.000 0.887 194 S HN 0.199 nan 8.310 nan 0.000 0.447 195 L N 0.561 121.861 121.223 0.130 0.000 2.156 195 L HA 0.059 4.399 4.340 0.001 0.000 0.208 195 L C 2.663 179.647 176.870 0.190 0.000 1.095 195 L CA 1.003 55.955 54.840 0.187 0.000 0.770 195 L CB -0.319 41.850 42.059 0.184 0.000 0.914 195 L HN 0.228 nan 8.230 nan 0.000 0.439 196 K N 0.134 120.610 120.400 0.127 0.000 2.057 196 K HA -0.163 4.158 4.320 0.001 0.000 0.207 196 K C 1.818 178.461 176.600 0.073 0.000 1.049 196 K CA 1.178 57.526 56.287 0.101 0.000 0.931 196 K CB -0.045 32.499 32.500 0.074 0.000 0.714 196 K HN 0.324 nan 8.250 nan 0.000 0.440 197 E N 0.194 120.428 120.200 0.057 0.000 2.472 197 E HA -0.189 4.161 4.350 0.001 0.000 0.200 197 E C 1.523 178.108 176.600 -0.024 0.000 1.046 197 E CA 0.761 57.176 56.400 0.024 0.000 0.871 197 E CB 0.230 29.953 29.700 0.038 0.000 0.806 197 E HN 0.381 nan 8.360 nan 0.000 0.533 198 E N -0.843 119.338 120.200 -0.032 0.000 2.306 198 E HA -0.004 4.346 4.350 0.001 0.000 0.201 198 E C 0.676 177.071 176.600 -0.341 0.000 0.874 198 E CA 0.104 56.378 56.400 -0.209 0.000 0.972 198 E CB 0.396 29.939 29.700 -0.262 0.000 0.957 198 E HN 0.170 nan 8.360 nan 0.000 0.492 199 Y N -0.319 119.984 120.300 0.005 0.000 2.481 199 Y HA 0.387 4.938 4.550 0.001 0.000 0.247 199 Y C 0.660 176.567 175.900 0.013 0.000 1.151 199 Y CA 0.215 58.321 58.100 0.010 0.000 1.238 199 Y CB 1.887 40.356 38.460 0.015 0.000 1.179 199 Y HN 0.223 nan 8.280 nan 0.000 0.524 200 G N 0.690 109.564 108.800 0.122 0.000 2.526 200 G HA2 -0.266 3.695 3.960 0.001 0.000 0.250 200 G HA3 -0.266 3.695 3.960 0.001 0.000 0.250 200 G C 0.078 175.027 174.900 0.081 0.000 1.289 200 G CA -0.172 44.977 45.100 0.081 0.000 0.947 200 G HN 0.107 nan 8.290 nan 0.000 0.517 201 E N 0.077 120.311 120.200 0.058 0.000 2.427 201 E HA 0.049 4.399 4.350 0.001 0.000 0.196 201 E C 1.140 177.769 176.600 0.048 0.000 1.028 201 E CA 0.729 57.157 56.400 0.048 0.000 0.864 201 E CB -0.050 29.671 29.700 0.034 0.000 0.813 201 E HN 0.341 nan 8.360 nan 0.000 0.514 202 N N 0.419 119.151 118.700 0.055 0.000 3.298 202 N HA 0.110 4.850 4.740 0.001 0.000 0.292 202 N C -1.492 174.043 175.510 0.042 0.000 1.271 202 N CA 0.036 53.112 53.050 0.044 0.000 1.184 202 N CB 0.938 39.448 38.487 0.038 0.000 1.452 202 N HN -0.132 nan 8.380 nan 0.000 0.534 203 V N 1.370 121.310 119.914 0.043 0.000 2.577 203 V HA 0.413 4.533 4.120 0.001 0.000 0.303 203 V C 0.106 176.219 176.094 0.032 0.000 1.042 203 V CA -0.855 61.468 62.300 0.038 0.000 0.872 203 V CB 2.403 34.263 31.823 0.062 0.000 0.998 203 V HN 0.249 nan 8.190 nan 0.000 0.423 204 R N 2.424 122.938 120.500 0.023 0.000 2.604 204 R HA 0.717 5.058 4.340 0.001 0.000 0.287 204 R C 0.105 176.413 176.300 0.014 0.000 0.970 204 R CA -0.627 55.480 56.100 0.012 0.000 0.946 204 R CB 2.159 32.456 30.300 -0.006 0.000 1.127 204 R HN 0.854 nan 8.270 nan 0.000 0.473 205 G N 3.014 111.821 108.800 0.012 0.000 2.533 205 G HA2 0.515 4.475 3.960 0.001 0.000 0.310 205 G HA3 0.515 4.475 3.960 0.001 0.000 0.310 205 G C -0.424 174.475 174.900 -0.003 0.000 1.266 205 G CA -0.509 44.603 45.100 0.020 0.000 0.967 205 G HN 0.417 nan 8.290 nan 0.000 0.493 206 I N 2.918 123.468 120.570 -0.033 0.000 2.355 206 I HA 0.266 4.436 4.170 0.001 0.000 0.288 206 I C -0.061 176.032 176.117 -0.041 0.000 0.999 206 I CA -0.696 60.563 61.300 -0.067 0.000 1.163 206 I CB 2.140 40.035 38.000 -0.174 0.000 1.316 206 I HN 0.166 nan 8.210 nan 0.000 0.454 207 L N 7.778 129.009 121.223 0.013 0.000 2.278 207 L HA 0.393 4.734 4.340 0.001 0.000 0.287 207 L C -0.705 176.134 176.870 -0.050 0.000 1.072 207 L CA -0.399 54.480 54.840 0.063 0.000 0.819 207 L CB 0.955 43.132 42.059 0.198 0.000 1.176 207 L HN 0.346 nan 8.230 nan 0.000 0.435 208 V N 5.485 125.354 119.914 -0.074 0.000 2.328 208 V HA 0.754 4.874 4.120 0.001 0.000 0.278 208 V C 0.233 176.295 176.094 -0.054 0.000 1.021 208 V CA -0.292 61.904 62.300 -0.175 0.000 0.838 208 V CB 0.888 32.625 31.823 -0.143 0.000 0.999 208 V HN 0.906 nan 8.190 nan 0.000 0.447 209 A N 6.325 129.113 122.820 -0.054 0.000 2.599 209 A HA 0.869 5.190 4.320 0.001 0.000 0.290 209 A C -2.714 174.961 177.584 0.152 0.000 1.101 209 A CA -1.131 50.980 52.037 0.124 0.000 0.674 209 A CB 1.589 20.752 19.000 0.272 0.000 1.277 209 A HN 0.474 nan 8.150 nan 0.000 0.419 210 P HA 0.065 nan 4.420 nan 0.000 0.225 210 P C 0.322 177.762 177.300 0.233 0.000 1.156 210 P CA 1.647 64.837 63.100 0.149 0.000 0.787 210 P CB 0.157 31.912 31.700 0.091 0.000 0.802 211 S N -1.699 114.155 115.700 0.257 0.000 2.643 211 S HA 0.618 5.089 4.470 0.001 0.000 0.266 211 S C -1.553 173.040 174.600 -0.012 0.000 1.130 211 S CA -1.020 57.251 58.200 0.118 0.000 0.817 211 S CB 0.649 63.874 63.200 0.041 0.000 1.107 211 S HN 0.079 nan 8.310 nan 0.000 0.471 212 L N -1.887 119.215 121.223 -0.201 0.000 2.518 212 L HA 0.839 5.180 4.340 0.001 0.000 0.257 212 L C -0.611 176.167 176.870 -0.153 0.000 0.980 212 L CA -0.992 53.733 54.840 -0.193 0.000 0.837 212 L CB 1.491 43.335 42.059 -0.358 0.000 1.410 212 L HN 0.689 nan 8.230 nan 0.000 0.410 213 T N 0.048 114.547 114.554 -0.091 0.000 2.855 213 T HA -0.007 4.343 4.350 0.001 0.000 0.314 213 T C 0.933 175.580 174.700 -0.088 0.000 1.077 213 T CA 0.219 62.278 62.100 -0.068 0.000 1.095 213 T CB 1.148 69.994 68.868 -0.036 0.000 0.987 213 T HN 0.854 nan 8.240 nan 0.000 0.546 214 E N 1.415 121.574 120.200 -0.067 0.000 2.085 214 E HA -0.085 4.265 4.350 0.001 0.000 0.194 214 E C 2.341 178.908 176.600 -0.055 0.000 0.994 214 E CA 1.787 58.149 56.400 -0.063 0.000 0.801 214 E CB -0.881 28.792 29.700 -0.045 0.000 0.743 214 E HN 0.802 nan 8.360 nan 0.000 0.453 215 G N 0.181 108.956 108.800 -0.041 0.000 2.440 215 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 215 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 215 G C 1.672 176.550 174.900 -0.037 0.000 1.154 215 G CA 1.277 46.357 45.100 -0.032 0.000 0.767 215 G HN 0.451 nan 8.290 nan 0.000 0.552 216 A N 0.848 123.640 122.820 -0.046 0.000 1.845 216 A HA -0.056 4.264 4.320 0.001 0.000 0.215 216 A C 2.220 179.764 177.584 -0.068 0.000 1.195 216 A CA 2.219 54.226 52.037 -0.051 0.000 0.616 216 A CB -0.577 18.387 19.000 -0.059 0.000 0.832 216 A HN 0.384 nan 8.150 nan 0.000 0.443 217 K N -0.535 119.800 120.400 -0.108 0.000 2.113 217 K HA -0.253 4.068 4.320 0.001 0.000 0.208 217 K C 2.074 178.638 176.600 -0.060 0.000 1.047 217 K CA 2.012 58.232 56.287 -0.111 0.000 0.928 217 K CB -0.126 32.290 32.500 -0.140 0.000 0.716 217 K HN 0.334 nan 8.250 nan 0.000 0.446 218 K N 0.503 120.873 120.400 -0.050 0.000 1.973 218 K HA -0.115 4.205 4.320 0.001 0.000 0.210 218 K C 1.912 178.497 176.600 -0.025 0.000 1.045 218 K CA 1.193 57.461 56.287 -0.033 0.000 0.937 218 K CB -0.415 32.067 32.500 -0.030 0.000 0.721 218 K HN 0.077 nan 8.250 nan 0.000 0.438 219 L N 0.972 122.180 121.223 -0.025 0.000 2.187 219 L HA -0.097 4.243 4.340 0.001 0.000 0.213 219 L C 1.661 178.522 176.870 -0.016 0.000 1.100 219 L CA 1.463 56.290 54.840 -0.021 0.000 0.765 219 L CB -0.319 41.726 42.059 -0.023 0.000 0.904 219 L HN 0.243 nan 8.230 nan 0.000 0.437 220 L N -0.928 120.287 121.223 -0.013 0.000 1.976 220 L HA -0.231 4.109 4.340 0.001 0.000 0.209 220 L C 2.511 179.382 176.870 0.002 0.000 1.071 220 L CA 1.686 56.526 54.840 0.001 0.000 0.746 220 L CB -0.537 41.530 42.059 0.014 0.000 0.890 220 L HN 0.289 nan 8.230 nan 0.000 0.432 221 E N 0.063 120.260 120.200 -0.004 0.000 2.038 221 E HA -0.303 4.047 4.350 0.001 0.000 0.195 221 E C 2.156 178.754 176.600 -0.003 0.000 1.000 221 E CA 1.415 57.813 56.400 -0.003 0.000 0.803 221 E CB -0.117 29.578 29.700 -0.008 0.000 0.750 221 E HN 0.257 nan 8.360 nan 0.000 0.448 222 K N 0.529 120.925 120.400 -0.008 0.000 2.218 222 K HA -0.244 4.077 4.320 0.001 0.000 0.205 222 K C 1.539 178.135 176.600 -0.006 0.000 1.046 222 K CA 1.388 57.670 56.287 -0.008 0.000 0.933 222 K CB 0.116 32.609 32.500 -0.011 0.000 0.728 222 K HN -0.064 nan 8.250 nan 0.000 0.454 223 E N -1.587 118.610 120.200 -0.004 0.000 2.511 223 E HA 0.119 4.469 4.350 0.001 0.000 0.209 223 E C 0.336 176.938 176.600 0.002 0.000 0.986 223 E CA 0.680 57.078 56.400 -0.003 0.000 0.974 223 E CB 1.024 30.719 29.700 -0.008 0.000 1.030 223 E HN 0.403 nan 8.360 nan 0.000 0.490 224 G N 0.730 109.533 108.800 0.005 0.000 2.132 224 G HA2 -0.243 3.718 3.960 0.001 0.000 0.228 224 G HA3 -0.243 3.718 3.960 0.001 0.000 0.228 224 G C -0.090 174.817 174.900 0.011 0.000 1.000 224 G CA 0.517 45.622 45.100 0.008 0.000 0.693 224 G HN 0.184 nan 8.290 nan 0.000 0.515 225 L N -0.714 120.518 121.223 0.014 0.000 2.332 225 L HA 0.842 5.182 4.340 0.001 0.000 0.269 225 L C 0.453 177.343 176.870 0.033 0.000 1.016 225 L CA -1.185 53.667 54.840 0.020 0.000 0.809 225 L CB 1.418 43.490 42.059 0.021 0.000 1.280 225 L HN 0.175 nan 8.230 nan 0.000 0.447 226 E N 0.114 120.336 120.200 0.037 0.000 2.299 226 E HA 0.558 4.909 4.350 0.001 0.000 0.260 226 E C -1.620 175.052 176.600 0.120 0.000 0.944 226 E CA -0.632 55.800 56.400 0.054 0.000 0.815 226 E CB 2.821 32.522 29.700 0.002 0.000 1.252 226 E HN 0.307 nan 8.360 nan 0.000 0.418 227 F N 0.626 120.553 119.950 -0.037 0.000 2.577 227 F HA 0.684 5.212 4.527 0.001 0.000 0.318 227 F C -1.170 174.603 175.800 -0.045 0.000 1.065 227 F CA -0.787 57.193 58.000 -0.035 0.000 0.929 227 F CB 1.749 40.735 39.000 -0.023 0.000 1.237 227 F HN 0.248 nan 8.300 nan 0.000 0.468 228 R N 3.723 123.549 120.500 -1.123 0.000 2.564 228 R HA 0.310 4.650 4.340 0.001 0.000 0.284 228 R C -1.619 173.953 176.300 -1.212 0.000 1.031 228 R CA -0.778 54.802 56.100 -0.866 0.000 0.904 228 R CB 1.614 31.636 30.300 -0.462 0.000 1.199 228 R HN 0.697 nan 8.270 nan 0.000 0.443 229 K N 3.986 123.975 120.400 -0.685 0.000 2.258 229 K HA 0.450 4.770 4.320 0.001 0.000 0.284 229 K C -1.369 175.122 176.600 -0.181 0.000 1.051 229 K CA -0.418 55.678 56.287 -0.319 0.000 0.923 229 K CB 0.607 33.122 32.500 0.025 0.000 1.046 229 K HN 0.444 nan 8.250 nan 0.000 0.474 230 L N 3.423 124.578 121.223 -0.114 0.000 2.565 230 L HA 0.270 4.611 4.340 0.001 0.000 0.261 230 L C -1.461 175.404 176.870 -0.008 0.000 0.932 230 L CA -0.318 54.486 54.840 -0.060 0.000 0.878 230 L CB 2.086 44.094 42.059 -0.084 0.000 1.333 230 L HN 0.599 nan 8.230 nan 0.000 0.409 231 E N 5.061 125.265 120.200 0.006 0.000 2.197 231 E HA 0.394 4.744 4.350 0.001 0.000 0.281 231 E C -2.396 174.216 176.600 0.020 0.000 0.995 231 E CA -1.805 54.607 56.400 0.021 0.000 0.808 231 E CB 1.064 30.777 29.700 0.022 0.000 1.093 231 E HN 0.344 nan 8.360 nan 0.000 0.394 232 P HA 0.071 nan 4.420 nan 0.000 0.259 232 P C -1.975 175.338 177.300 0.023 0.000 1.211 232 P CA -0.761 62.355 63.100 0.026 0.000 0.810 232 P CB -0.507 31.211 31.700 0.030 0.000 0.815 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P CA 0.000 63.111 63.100 0.018 0.000 0.800 233 P CB 0.000 31.711 31.700 0.018 0.000 0.726