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 2c4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGKMEKITCV GHTALDYIFN VEKFPEPNTS IQIPSARKYY GGAAANTAVG DATA SEQUENCE IKKLGVNSEL LSCVGYDFKN SGYERYLKNL DINISKLYYS EEEETPKAWI DATA SEQUENCE FTDKDNNQIT FFLWGAAKHY KELNPPNFNT EIVHIATGDP EFNLKCAKKA DATA SEQUENCE YGNNLVSFDP GQDLPQYSKE MLLEIIEHTN FLFMNKHEFE RASNLLNFEI DATA SEQUENCE DDYLERVDAL IVTKGSKGSV IYTKDKKIEI PCIKAGKVID PTGAGDSYRA DATA SEQUENCE GFLSAYVKGY DLEKCGLIGA ATASFVVEAK GCQTNLPTWD KVVERLEKH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.875 3.960 -0.142 0.000 0.244 2 G C 0.000 174.910 174.900 0.017 0.000 0.946 2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 G N -0.718 108.095 108.800 0.022 0.000 2.685 3 G HA2 0.675 4.550 3.960 -0.142 0.000 0.298 3 G HA3 0.675 4.550 3.960 -0.142 0.000 0.298 3 G C -1.070 173.856 174.900 0.043 0.000 1.277 3 G CA -0.439 44.681 45.100 0.033 0.000 0.986 3 G HN 0.499 nan 8.290 nan 0.000 0.487 4 K N -0.619 119.815 120.400 0.057 0.000 2.197 4 K HA 0.515 4.750 4.320 -0.142 0.000 0.247 4 K C -0.179 176.456 176.600 0.059 0.000 1.077 4 K CA -0.938 55.386 56.287 0.062 0.000 0.882 4 K CB 1.351 33.901 32.500 0.083 0.000 1.396 4 K HN 0.454 nan 8.250 nan 0.000 0.482 5 M N 1.185 120.819 119.600 0.057 0.000 2.197 5 M HA 0.127 4.522 4.480 -0.142 0.000 0.305 5 M C 0.283 176.609 176.300 0.043 0.000 1.162 5 M CA 0.235 55.561 55.300 0.042 0.000 1.099 5 M CB 0.307 32.929 32.600 0.038 0.000 1.430 5 M HN 0.332 nan 8.290 nan 0.000 0.481 6 E N 2.016 122.229 120.200 0.022 0.000 2.443 6 E HA 0.034 4.299 4.350 -0.142 0.000 0.310 6 E C -0.669 175.941 176.600 0.016 0.000 1.202 6 E CA 0.354 56.760 56.400 0.010 0.000 1.301 6 E CB -0.141 29.547 29.700 -0.020 0.000 1.104 6 E HN 0.235 nan 8.360 nan 0.000 0.487 7 K N 1.149 121.573 120.400 0.041 0.000 2.579 7 K HA 0.470 4.705 4.320 -0.142 0.000 0.284 7 K C -1.625 175.015 176.600 0.066 0.000 0.990 7 K CA -0.693 55.622 56.287 0.046 0.000 0.880 7 K CB 1.426 33.957 32.500 0.052 0.000 1.488 7 K HN 0.066 nan 8.250 nan 0.000 0.425 8 I N 1.708 122.317 120.570 0.064 0.000 2.498 8 I HA 0.264 4.349 4.170 -0.142 0.000 0.290 8 I C -0.683 175.478 176.117 0.073 0.000 1.032 8 I CA -0.837 60.505 61.300 0.071 0.000 1.073 8 I CB 2.385 40.422 38.000 0.062 0.000 1.251 8 I HN 0.507 nan 8.210 nan 0.000 0.426 9 T N 4.451 119.042 114.554 0.061 0.000 2.767 9 T HA 0.310 4.575 4.350 -0.142 0.000 0.288 9 T C -0.491 174.240 174.700 0.052 0.000 0.963 9 T CA -0.235 61.897 62.100 0.053 0.000 1.019 9 T CB 0.522 69.376 68.868 -0.024 0.000 0.923 9 T HN 0.505 nan 8.240 nan 0.000 0.468 10 C N 3.999 123.355 119.300 0.093 0.000 2.322 10 C HA 0.676 5.051 4.460 -0.142 0.000 0.324 10 C C 0.233 175.284 174.990 0.102 0.000 1.284 10 C CA -0.849 58.243 59.018 0.123 0.000 1.606 10 C CB 0.144 27.974 27.740 0.150 0.000 2.251 10 C HN 0.658 nan 8.230 nan 0.000 0.502 11 V N 3.954 123.909 119.914 0.068 0.000 2.495 11 V HA 0.968 5.003 4.120 -0.142 0.000 0.298 11 V C 0.609 176.726 176.094 0.038 0.000 1.031 11 V CA 0.784 63.144 62.300 0.100 0.000 0.871 11 V CB 1.046 32.934 31.823 0.110 0.000 0.988 11 V HN 1.329 nan 8.190 nan 0.000 0.432 12 G N 3.287 112.106 108.800 0.032 0.000 2.278 12 G HA2 0.009 3.884 3.960 -0.142 0.000 0.265 12 G HA3 0.009 3.884 3.960 -0.142 0.000 0.265 12 G C -0.981 173.921 174.900 0.003 0.000 1.329 12 G CA -0.950 44.084 45.100 -0.110 0.000 1.017 12 G HN 0.649 nan 8.290 nan 0.000 0.472 13 H N 0.700 119.821 119.070 0.085 0.000 2.886 13 H HA 0.455 4.926 4.556 -0.141 0.000 0.329 13 H C 0.138 175.527 175.328 0.102 0.000 1.044 13 H CA 0.987 57.108 56.048 0.123 0.000 1.456 13 H CB 0.603 30.454 29.762 0.150 0.000 1.464 13 H HN 0.421 nan 8.280 nan 0.000 0.573 14 T N 3.015 117.684 114.554 0.191 0.000 2.770 14 T HA 0.646 4.912 4.350 -0.142 0.000 0.283 14 T C -0.100 174.701 174.700 0.169 0.000 0.988 14 T CA -0.617 61.542 62.100 0.099 0.000 0.957 14 T CB 0.979 69.735 68.868 -0.186 0.000 0.930 14 T HN 0.733 nan 8.240 nan 0.000 0.443 15 A N 3.391 126.412 122.820 0.335 0.000 2.556 15 A HA 0.849 5.084 4.320 -0.142 0.000 0.294 15 A C -1.436 176.370 177.584 0.370 0.000 1.091 15 A CA -0.812 51.408 52.037 0.305 0.000 0.704 15 A CB 1.197 20.372 19.000 0.292 0.000 1.300 15 A HN 0.759 nan 8.150 nan 0.000 0.406 16 L N 1.728 123.083 121.223 0.221 0.000 2.272 16 L HA 0.411 4.666 4.340 -0.142 0.000 0.289 16 L C -1.016 175.802 176.870 -0.087 0.000 1.032 16 L CA -0.699 54.157 54.840 0.027 0.000 0.810 16 L CB 1.392 43.464 42.059 0.022 0.000 1.205 16 L HN 0.540 nan 8.230 nan 0.000 0.422 17 D N 2.581 122.864 120.400 -0.194 0.000 2.193 17 D HA 0.388 4.943 4.640 -0.142 0.000 0.244 17 D C -1.052 175.084 176.300 -0.272 0.000 1.064 17 D CA 0.036 53.992 54.000 -0.073 0.000 0.845 17 D CB 1.424 42.239 40.800 0.026 0.000 1.148 17 D HN 0.170 nan 8.370 nan 0.000 0.464 18 Y N 1.050 121.369 120.300 0.032 0.000 2.338 18 Y HA 0.448 4.912 4.550 -0.143 0.000 0.333 18 Y C 0.140 175.828 175.900 -0.354 0.000 0.968 18 Y CA -0.799 57.188 58.100 -0.189 0.000 1.123 18 Y CB 1.339 39.718 38.460 -0.136 0.000 1.165 18 Y HN 0.153 nan 8.280 nan 0.000 0.452 19 I N 4.748 125.167 120.570 -0.251 0.000 2.339 19 I HA 0.332 4.417 4.170 -0.142 0.000 0.290 19 I C -1.155 174.788 176.117 -0.291 0.000 0.994 19 I CA -0.497 60.717 61.300 -0.143 0.000 1.191 19 I CB 0.727 38.745 38.000 0.029 0.000 1.343 19 I HN 0.406 nan 8.210 nan 0.000 0.458 20 F N 4.709 124.716 119.950 0.095 0.000 2.402 20 F HA 0.363 4.806 4.527 -0.140 0.000 0.355 20 F C 0.439 176.316 175.800 0.128 0.000 1.123 20 F CA -0.812 57.260 58.000 0.120 0.000 1.021 20 F CB 0.837 39.929 39.000 0.153 0.000 1.160 20 F HN 0.394 nan 8.300 nan 0.000 0.451 21 N N 3.673 122.504 118.700 0.219 0.000 2.602 21 N HA 0.152 4.807 4.740 -0.142 0.000 0.238 21 N C -0.460 175.109 175.510 0.099 0.000 1.084 21 N CA 0.025 53.151 53.050 0.127 0.000 0.952 21 N CB 1.791 40.322 38.487 0.074 0.000 1.244 21 N HN 0.370 nan 8.380 nan 0.000 0.512 22 V N 1.761 121.717 119.914 0.069 0.000 3.109 22 V HA 0.120 4.155 4.120 -0.142 0.000 0.317 22 V C 1.026 177.069 176.094 -0.085 0.000 1.074 22 V CA -0.118 62.173 62.300 -0.016 0.000 1.033 22 V CB 1.855 33.634 31.823 -0.073 0.000 1.111 22 V HN 0.455 nan 8.190 nan 0.000 0.458 23 E N 1.638 121.783 120.200 -0.093 0.000 2.038 23 E HA 0.206 4.471 4.350 -0.142 0.000 0.190 23 E C -0.030 176.484 176.600 -0.143 0.000 0.967 23 E CA 1.021 57.368 56.400 -0.089 0.000 0.816 23 E CB 0.151 29.820 29.700 -0.052 0.000 0.784 23 E HN 0.522 nan 8.360 nan 0.000 0.456 24 K N -0.066 120.242 120.400 -0.155 0.000 2.464 24 K HA 0.329 4.564 4.320 -0.142 0.000 0.253 24 K C -1.143 175.347 176.600 -0.183 0.000 0.933 24 K CA -0.658 55.532 56.287 -0.162 0.000 0.801 24 K CB 1.500 33.974 32.500 -0.042 0.000 1.271 24 K HN -0.101 nan 8.250 nan 0.000 0.430 25 F N 3.506 123.450 119.950 -0.010 0.000 2.572 25 F HA 0.074 4.608 4.527 0.012 0.000 0.370 25 F C -1.288 174.486 175.800 -0.043 0.000 1.103 25 F CA -0.819 57.160 58.000 -0.036 0.000 1.286 25 F CB 0.090 39.078 39.000 -0.021 0.000 1.105 25 F HN 0.255 nan 8.300 nan 0.000 0.583 26 P HA 0.202 nan 4.420 nan 0.000 0.285 26 P C -0.977 176.345 177.300 0.035 0.000 1.259 26 P CA -0.479 62.641 63.100 0.034 0.000 0.794 26 P CB 1.104 32.793 31.700 -0.018 0.000 0.940 27 E N 3.128 123.341 120.200 0.022 0.000 2.342 27 E HA 0.275 4.540 4.350 -0.142 0.000 0.257 27 E C -2.112 174.488 176.600 -0.000 0.000 1.150 27 E CA -1.946 54.462 56.400 0.014 0.000 0.926 27 E CB -0.444 29.263 29.700 0.013 0.000 1.074 27 E HN 0.371 nan 8.360 nan 0.000 0.449 28 P HA -0.093 nan 4.420 nan 0.000 0.260 28 P C -1.065 176.228 177.300 -0.012 0.000 1.172 28 P CA 0.549 63.644 63.100 -0.009 0.000 0.760 28 P CB 0.140 31.836 31.700 -0.007 0.000 0.773 29 N N -0.201 118.489 118.700 -0.017 0.000 2.780 29 N HA -0.116 4.539 4.740 -0.142 0.000 0.247 29 N C -0.468 175.031 175.510 -0.019 0.000 1.076 29 N CA 1.423 54.462 53.050 -0.018 0.000 0.688 29 N CB -2.028 36.450 38.487 -0.014 0.000 0.957 29 N HN 0.609 nan 8.380 nan 0.000 0.551 30 T N -3.791 110.750 114.554 -0.023 0.000 2.916 30 T HA 0.723 4.988 4.350 -0.142 0.000 0.305 30 T C -0.479 174.201 174.700 -0.034 0.000 1.119 30 T CA -0.699 61.387 62.100 -0.023 0.000 1.008 30 T CB 2.278 71.136 68.868 -0.016 0.000 1.129 30 T HN -0.026 nan 8.240 nan 0.000 0.480 31 S N 1.885 117.564 115.700 -0.035 0.000 2.733 31 S HA 0.579 4.964 4.470 -0.142 0.000 0.307 31 S C -0.268 174.307 174.600 -0.042 0.000 1.127 31 S CA -0.709 57.464 58.200 -0.045 0.000 1.097 31 S CB 0.083 63.258 63.200 -0.042 0.000 1.003 31 S HN 0.675 nan 8.310 nan 0.000 0.477 32 I N 2.801 123.339 120.570 -0.053 0.000 2.924 32 I HA 0.525 4.610 4.170 -0.142 0.000 0.316 32 I C 0.237 176.324 176.117 -0.050 0.000 1.014 32 I CA -0.831 60.439 61.300 -0.049 0.000 1.106 32 I CB 1.423 39.389 38.000 -0.057 0.000 1.311 32 I HN 0.575 nan 8.210 nan 0.000 0.502 33 Q N 2.982 122.763 119.800 -0.032 0.000 2.528 33 Q HA 0.718 4.973 4.340 -0.142 0.000 0.289 33 Q C -1.785 174.226 176.000 0.019 0.000 1.091 33 Q CA -0.843 54.953 55.803 -0.012 0.000 0.797 33 Q CB 2.780 31.515 28.738 -0.005 0.000 1.466 33 Q HN 0.591 nan 8.270 nan 0.000 0.436 34 I N 1.750 122.355 120.570 0.057 0.000 2.466 34 I HA 0.313 4.398 4.170 -0.142 0.000 0.289 34 I C -1.776 174.401 176.117 0.099 0.000 1.026 34 I CA -2.204 59.165 61.300 0.115 0.000 1.078 34 I CB 1.948 40.089 38.000 0.234 0.000 1.249 34 I HN 0.701 nan 8.210 nan 0.000 0.429 35 P HA -0.047 nan 4.420 nan 0.000 0.215 35 P C 0.311 177.649 177.300 0.064 0.000 1.157 35 P CA 1.094 64.227 63.100 0.055 0.000 0.859 35 P CB 0.271 31.995 31.700 0.039 0.000 0.786 36 S N -1.992 113.754 115.700 0.076 0.000 2.643 36 S HA 0.738 5.123 4.470 -0.142 0.000 0.270 36 S C -1.622 173.014 174.600 0.060 0.000 1.166 36 S CA -0.461 57.779 58.200 0.066 0.000 0.815 36 S CB 1.641 64.855 63.200 0.023 0.000 1.139 36 S HN 0.259 nan 8.310 nan 0.000 0.472 37 A N 1.016 123.842 122.820 0.010 0.000 2.530 37 A HA 0.714 4.949 4.320 -0.142 0.000 0.279 37 A C -0.410 177.087 177.584 -0.146 0.000 1.109 37 A CA -0.594 51.353 52.037 -0.149 0.000 0.763 37 A CB 0.958 19.766 19.000 -0.320 0.000 1.257 37 A HN 0.809 nan 8.150 nan 0.000 0.424 38 R N 1.791 122.155 120.500 -0.226 0.000 2.539 38 R HA 0.291 4.547 4.340 -0.142 0.000 0.275 38 R C -0.073 175.895 176.300 -0.553 0.000 1.077 38 R CA -0.296 55.576 56.100 -0.380 0.000 1.097 38 R CB 0.743 30.742 30.300 -0.501 0.000 1.018 38 R HN 0.708 nan 8.270 nan 0.000 0.483 39 K N 3.373 123.374 120.400 -0.666 0.000 2.172 39 K HA 0.156 4.391 4.320 -0.142 0.000 0.276 39 K C -1.589 174.367 176.600 -1.073 0.000 1.013 39 K CA -0.296 55.448 56.287 -0.904 0.000 0.913 39 K CB 0.705 32.801 32.500 -0.674 0.000 1.055 39 K HN 0.470 nan 8.250 nan 0.000 0.461 40 Y N 2.197 122.106 120.300 -0.653 0.000 2.446 40 Y HA 0.242 4.707 4.550 -0.143 0.000 0.345 40 Y C -0.597 174.946 175.900 -0.596 0.000 0.984 40 Y CA -0.919 56.825 58.100 -0.593 0.000 1.058 40 Y CB 1.328 39.577 38.460 -0.353 0.000 1.220 40 Y HN 0.440 nan 8.280 nan 0.000 0.455 41 Y N 1.552 121.607 120.300 -0.408 0.000 2.526 41 Y HA 0.411 4.876 4.550 -0.141 0.000 0.330 41 Y C 0.933 176.722 175.900 -0.185 0.000 1.156 41 Y CA 0.305 58.002 58.100 -0.672 0.000 1.419 41 Y CB 0.489 38.248 38.460 -1.168 0.000 1.250 41 Y HN 0.791 nan 8.280 nan 0.000 0.540 42 G N 0.282 109.201 108.800 0.199 0.000 2.846 42 G HA2 0.581 4.456 3.960 -0.142 0.000 0.299 42 G HA3 0.581 4.456 3.960 -0.142 0.000 0.299 42 G C -0.570 174.537 174.900 0.345 0.000 1.242 42 G CA -0.509 44.737 45.100 0.242 0.000 0.800 42 G HN 1.044 nan 8.290 nan 0.000 0.538 43 G N -1.716 107.238 108.800 0.257 0.000 3.190 43 G HA2 0.387 4.262 3.960 -0.142 0.000 0.686 43 G HA3 0.387 4.262 3.960 -0.142 0.000 0.686 43 G C 0.909 175.938 174.900 0.215 0.000 1.033 43 G CA 0.632 45.890 45.100 0.264 0.000 0.797 43 G HN 1.972 nan 8.290 nan 0.000 0.567 44 A N 2.059 124.987 122.820 0.179 0.000 1.917 44 A HA 0.190 4.425 4.320 -0.142 0.000 0.219 44 A C 2.919 180.589 177.584 0.143 0.000 1.182 44 A CA 3.365 55.481 52.037 0.132 0.000 0.633 44 A CB -0.733 18.323 19.000 0.093 0.000 0.819 44 A HN 2.520 nan 8.150 nan 0.000 0.448 45 A N -0.328 122.580 122.820 0.147 0.000 1.877 45 A HA 0.177 4.412 4.320 -0.142 0.000 0.216 45 A C 2.544 180.218 177.584 0.149 0.000 1.186 45 A CA 2.188 54.310 52.037 0.142 0.000 0.620 45 A CB -1.100 17.964 19.000 0.106 0.000 0.822 45 A HN 1.111 nan 8.150 nan 0.000 0.443 46 A N 0.260 123.179 122.820 0.165 0.000 1.902 46 A HA -0.202 4.033 4.320 -0.142 0.000 0.217 46 A C 1.922 179.635 177.584 0.215 0.000 1.181 46 A CA 1.844 53.997 52.037 0.193 0.000 0.623 46 A CB -0.705 18.449 19.000 0.256 0.000 0.818 46 A HN 0.540 nan 8.150 nan 0.000 0.443 47 N N 0.023 118.847 118.700 0.206 0.000 2.061 47 N HA -0.131 4.524 4.740 -0.142 0.000 0.193 47 N C 1.759 177.340 175.510 0.119 0.000 1.030 47 N CA 2.133 55.283 53.050 0.168 0.000 0.856 47 N CB -1.006 37.559 38.487 0.130 0.000 1.023 47 N HN 0.520 nan 8.380 nan 0.000 0.424 48 T N 0.933 115.545 114.554 0.097 0.000 2.737 48 T HA -0.027 4.238 4.350 -0.142 0.000 0.265 48 T C 1.988 176.719 174.700 0.052 0.000 1.038 48 T CA 1.399 63.524 62.100 0.042 0.000 1.144 48 T CB -0.425 68.457 68.868 0.024 0.000 0.866 48 T HN 0.358 nan 8.240 nan 0.000 0.434 49 A N 1.004 123.877 122.820 0.088 0.000 1.902 49 A HA -0.057 4.178 4.320 -0.142 0.000 0.217 49 A C 2.586 180.214 177.584 0.073 0.000 1.181 49 A CA 1.413 53.498 52.037 0.080 0.000 0.623 49 A CB -1.018 18.038 19.000 0.093 0.000 0.818 49 A HN 0.357 nan 8.150 nan 0.000 0.443 50 V N -0.176 119.799 119.914 0.102 0.000 2.358 50 V HA -0.143 3.892 4.120 -0.142 0.000 0.246 50 V C 2.817 178.951 176.094 0.065 0.000 1.047 50 V CA 1.849 64.204 62.300 0.091 0.000 1.035 50 V CB -1.428 30.497 31.823 0.170 0.000 0.658 50 V HN 0.609 nan 8.190 nan 0.000 0.452 51 G N -0.087 108.754 108.800 0.069 0.000 2.418 51 G HA2 -0.226 3.649 3.960 -0.142 0.000 0.217 51 G HA3 -0.226 3.649 3.960 -0.142 0.000 0.217 51 G C 1.593 176.517 174.900 0.041 0.000 1.158 51 G CA 1.028 46.157 45.100 0.049 0.000 0.771 51 G HN 0.482 nan 8.290 nan 0.000 0.545 52 I N 0.213 120.803 120.570 0.034 0.000 2.179 52 I HA -0.130 3.955 4.170 -0.142 0.000 0.242 52 I C 2.682 178.817 176.117 0.030 0.000 1.088 52 I CA 1.443 62.761 61.300 0.031 0.000 1.357 52 I CB -0.079 37.933 38.000 0.020 0.000 1.051 52 I HN 0.088 nan 8.210 nan 0.000 0.409 53 K N 1.192 121.607 120.400 0.024 0.000 2.097 53 K HA -0.150 4.085 4.320 -0.142 0.000 0.205 53 K C 2.052 178.658 176.600 0.010 0.000 1.050 53 K CA 1.439 57.733 56.287 0.010 0.000 0.938 53 K CB -0.053 32.447 32.500 0.000 0.000 0.718 53 K HN -0.047 nan 8.250 nan 0.000 0.442 54 K N 0.347 120.757 120.400 0.016 0.000 2.147 54 K HA -0.049 4.186 4.320 -0.142 0.000 0.205 54 K C 1.694 178.320 176.600 0.043 0.000 1.049 54 K CA 1.058 57.353 56.287 0.014 0.000 0.936 54 K CB -0.165 32.339 32.500 0.007 0.000 0.722 54 K HN 0.263 nan 8.250 nan 0.000 0.446 55 L N -0.068 121.202 121.223 0.078 0.000 2.599 55 L HA 0.043 4.298 4.340 -0.142 0.000 0.230 55 L C 0.933 177.862 176.870 0.098 0.000 1.141 55 L CA 0.441 55.387 54.840 0.177 0.000 0.877 55 L CB -0.266 41.947 42.059 0.256 0.000 1.009 55 L HN 0.334 nan 8.230 nan 0.000 0.447 56 G N 0.075 108.889 108.800 0.023 0.000 2.132 56 G HA2 -0.214 3.661 3.960 -0.142 0.000 0.228 56 G HA3 -0.214 3.661 3.960 -0.142 0.000 0.228 56 G C -0.109 174.746 174.900 -0.075 0.000 1.000 56 G CA -0.074 45.003 45.100 -0.037 0.000 0.693 56 G HN 0.108 nan 8.290 nan 0.000 0.515 57 V N 0.915 120.802 119.914 -0.046 0.000 2.495 57 V HA 0.461 4.496 4.120 -0.142 0.000 0.298 57 V C 0.062 176.147 176.094 -0.015 0.000 1.031 57 V CA -1.468 60.804 62.300 -0.045 0.000 0.871 57 V CB 1.778 33.577 31.823 -0.040 0.000 0.988 57 V HN 0.303 nan 8.190 nan 0.000 0.432 58 N N 3.023 121.717 118.700 -0.011 0.000 2.475 58 N HA 0.283 4.938 4.740 -0.142 0.000 0.267 58 N C -0.015 175.509 175.510 0.023 0.000 1.169 58 N CA 0.072 53.125 53.050 0.005 0.000 0.947 58 N CB 1.421 39.912 38.487 0.006 0.000 1.061 58 N HN 0.875 nan 8.380 nan 0.000 0.466 59 S N 0.354 116.072 115.700 0.030 0.000 2.600 59 S HA 0.679 5.064 4.470 -0.142 0.000 0.300 59 S C -0.550 174.085 174.600 0.057 0.000 1.087 59 S CA -0.945 57.283 58.200 0.047 0.000 0.965 59 S CB 2.382 65.610 63.200 0.047 0.000 1.089 59 S HN 0.590 nan 8.310 nan 0.000 0.496 60 E N 0.479 120.724 120.200 0.076 0.000 2.343 60 E HA 0.731 4.996 4.350 -0.142 0.000 0.270 60 E C -1.775 174.885 176.600 0.100 0.000 0.895 60 E CA -1.146 55.308 56.400 0.089 0.000 0.767 60 E CB 1.551 31.317 29.700 0.110 0.000 1.248 60 E HN 0.428 nan 8.360 nan 0.000 0.440 61 L N 2.363 123.643 121.223 0.095 0.000 2.362 61 L HA 0.517 4.772 4.340 -0.142 0.000 0.275 61 L C -1.659 175.271 176.870 0.100 0.000 0.998 61 L CA -0.832 54.061 54.840 0.087 0.000 0.820 61 L CB 1.774 43.862 42.059 0.048 0.000 1.270 61 L HN 0.764 nan 8.230 nan 0.000 0.415 62 L N 4.367 125.671 121.223 0.135 0.000 2.345 62 L HA 0.734 4.989 4.340 -0.142 0.000 0.274 62 L C -1.101 175.853 176.870 0.141 0.000 0.999 62 L CA 0.262 55.206 54.840 0.172 0.000 0.849 62 L CB 1.166 43.420 42.059 0.326 0.000 1.220 62 L HN 0.771 nan 8.230 nan 0.000 0.422 63 S N 2.213 117.929 115.700 0.026 0.000 2.579 63 S HA 0.461 4.846 4.470 -0.142 0.000 0.272 63 S C -1.161 173.304 174.600 -0.226 0.000 1.141 63 S CA -0.575 57.616 58.200 -0.015 0.000 0.843 63 S CB 1.842 64.981 63.200 -0.101 0.000 1.122 63 S HN 0.569 nan 8.310 nan 0.000 0.468 64 C N 3.091 122.161 119.300 -0.383 0.000 2.265 64 C HA 0.726 5.101 4.460 -0.142 0.000 0.332 64 C C 0.717 175.467 174.990 -0.400 0.000 1.248 64 C CA -0.601 58.141 59.018 -0.461 0.000 1.727 64 C CB -0.949 26.332 27.740 -0.766 0.000 2.348 64 C HN 0.674 nan 8.230 nan 0.000 0.519 65 V N 2.480 122.089 119.914 -0.509 0.000 3.166 65 V HA 1.056 5.091 4.120 -0.142 0.000 0.317 65 V C 0.304 176.186 176.094 -0.352 0.000 1.136 65 V CA -0.248 61.696 62.300 -0.594 0.000 1.035 65 V CB 1.344 32.390 31.823 -1.295 0.000 1.110 65 V HN 0.869 nan 8.190 nan 0.000 0.450 66 G N -0.445 108.223 108.800 -0.219 0.000 2.705 66 G HA2 0.443 4.318 3.960 -0.142 0.000 0.299 66 G HA3 0.443 4.318 3.960 -0.142 0.000 0.299 66 G C -0.007 174.887 174.900 -0.011 0.000 1.315 66 G CA -0.067 44.948 45.100 -0.143 0.000 1.045 66 G HN 1.206 nan 8.290 nan 0.000 0.517 67 Y N -0.770 119.594 120.300 0.106 0.000 2.403 67 Y HA -0.030 4.435 4.550 -0.141 0.000 0.291 67 Y C 1.753 177.742 175.900 0.147 0.000 1.143 67 Y CA 1.225 59.399 58.100 0.123 0.000 1.257 67 Y CB -0.275 38.235 38.460 0.083 0.000 0.984 67 Y HN 0.341 nan 8.280 nan 0.000 0.550 68 D N -1.165 119.217 120.400 -0.029 0.000 2.339 68 D HA -0.110 4.445 4.640 -0.142 0.000 0.217 68 D C 1.443 177.836 176.300 0.155 0.000 1.050 68 D CA -0.140 53.916 54.000 0.094 0.000 0.856 68 D CB -0.851 39.937 40.800 -0.021 0.000 0.922 68 D HN 0.408 nan 8.370 nan 0.000 0.518 69 F N 1.354 121.323 119.950 0.033 0.000 2.149 69 F HA 0.194 4.635 4.527 -0.143 0.000 0.294 69 F C 0.878 176.784 175.800 0.175 0.000 1.095 69 F CA 0.305 58.345 58.000 0.066 0.000 1.276 69 F CB -0.036 38.916 39.000 -0.080 0.000 1.023 69 F HN -0.313 nan 8.300 nan 0.000 0.480 70 K N 1.883 122.549 120.400 0.443 0.000 2.440 70 K HA -0.156 4.079 4.320 -0.142 0.000 0.275 70 K C 0.349 177.026 176.600 0.129 0.000 1.082 70 K CA 1.320 57.793 56.287 0.310 0.000 1.135 70 K CB -0.539 32.092 32.500 0.218 0.000 0.864 70 K HN 0.495 nan 8.250 nan 0.000 0.479 71 N N 0.010 118.752 118.700 0.070 0.000 2.863 71 N HA -0.252 4.403 4.740 -0.142 0.000 0.245 71 N C -0.266 175.245 175.510 0.001 0.000 1.001 71 N CA 0.589 53.655 53.050 0.026 0.000 0.901 71 N CB -0.651 37.855 38.487 0.032 0.000 1.124 71 N HN 0.420 nan 8.380 nan 0.000 0.582 72 S N -1.113 114.562 115.700 -0.041 0.000 2.686 72 S HA 0.532 4.917 4.470 -0.142 0.000 0.270 72 S C 1.830 176.394 174.600 -0.061 0.000 1.194 72 S CA -0.038 58.137 58.200 -0.040 0.000 0.990 72 S CB 0.946 64.123 63.200 -0.040 0.000 1.029 72 S HN 0.354 nan 8.310 nan 0.000 0.560 73 G N -0.078 108.730 108.800 0.012 0.000 2.469 73 G HA2 -0.235 3.640 3.960 -0.142 0.000 0.219 73 G HA3 -0.235 3.640 3.960 -0.142 0.000 0.219 73 G C 1.235 176.121 174.900 -0.023 0.000 1.150 73 G CA 0.974 46.124 45.100 0.083 0.000 0.763 73 G HN 0.789 nan 8.290 nan 0.000 0.561 74 Y N 0.560 120.656 120.300 -0.340 0.000 2.200 74 Y HA -0.066 4.399 4.550 -0.142 0.000 0.290 74 Y C 2.932 178.488 175.900 -0.574 0.000 1.137 74 Y CA 1.369 59.029 58.100 -0.732 0.000 1.163 74 Y CB 0.130 38.231 38.460 -0.598 0.000 0.988 74 Y HN 0.361 nan 8.280 nan 0.000 0.518 75 E N 0.293 120.155 120.200 -0.564 0.000 2.051 75 E HA -0.296 3.969 4.350 -0.142 0.000 0.192 75 E C 2.518 179.103 176.600 -0.025 0.000 0.991 75 E CA 1.606 57.839 56.400 -0.278 0.000 0.799 75 E CB -0.079 29.502 29.700 -0.198 0.000 0.748 75 E HN 0.418 nan 8.360 nan 0.000 0.449 76 R N 0.388 120.875 120.500 -0.021 0.000 2.096 76 R HA -0.196 4.059 4.340 -0.142 0.000 0.235 76 R C 2.001 178.337 176.300 0.059 0.000 1.127 76 R CA 1.813 57.930 56.100 0.027 0.000 0.968 76 R CB -1.896 28.423 30.300 0.032 0.000 0.861 76 R HN 0.540 nan 8.270 nan 0.000 0.440 77 Y N 1.057 121.305 120.300 -0.087 0.000 2.128 77 Y HA -0.132 4.334 4.550 -0.141 0.000 0.284 77 Y C 2.084 177.961 175.900 -0.038 0.000 1.154 77 Y CA 2.103 60.147 58.100 -0.094 0.000 1.149 77 Y CB -0.164 38.107 38.460 -0.315 0.000 0.976 77 Y HN 0.179 nan 8.280 nan 0.000 0.505 78 L N -0.002 121.245 121.223 0.039 0.000 2.109 78 L HA -0.175 4.080 4.340 -0.142 0.000 0.207 78 L C 2.457 179.308 176.870 -0.032 0.000 1.086 78 L CA 1.440 56.270 54.840 -0.018 0.000 0.760 78 L CB -0.481 41.651 42.059 0.122 0.000 0.910 78 L HN 0.133 nan 8.230 nan 0.000 0.437 79 K N -0.075 120.330 120.400 0.009 0.000 2.097 79 K HA -0.139 4.096 4.320 -0.142 0.000 0.206 79 K C 1.827 178.414 176.600 -0.022 0.000 1.049 79 K CA 1.268 57.560 56.287 0.009 0.000 0.933 79 K CB -0.125 32.391 32.500 0.027 0.000 0.717 79 K HN 0.223 nan 8.250 nan 0.000 0.442 80 N N 0.844 119.517 118.700 -0.044 0.000 2.309 80 N HA -0.068 4.587 4.740 -0.142 0.000 0.182 80 N C 1.374 176.832 175.510 -0.087 0.000 1.018 80 N CA 0.834 53.852 53.050 -0.053 0.000 0.876 80 N CB 0.028 38.490 38.487 -0.040 0.000 0.972 80 N HN 0.126 nan 8.380 nan 0.000 0.434 81 L N -0.010 121.126 121.223 -0.145 0.000 2.599 81 L HA 0.062 4.317 4.340 -0.142 0.000 0.230 81 L C 0.205 177.030 176.870 -0.075 0.000 1.141 81 L CA 0.133 54.887 54.840 -0.143 0.000 0.877 81 L CB -0.129 41.784 42.059 -0.244 0.000 1.009 81 L HN 0.084 nan 8.230 nan 0.000 0.447 82 D N 1.031 121.403 120.400 -0.048 0.000 2.800 82 D HA -0.203 4.352 4.640 -0.142 0.000 0.232 82 D C -0.052 176.243 176.300 -0.008 0.000 1.137 82 D CA 0.552 54.540 54.000 -0.020 0.000 0.718 82 D CB -0.755 40.034 40.800 -0.018 0.000 1.084 82 D HN 0.241 nan 8.370 nan 0.000 0.432 83 I N 1.412 121.978 120.570 -0.007 0.000 2.342 83 I HA 0.092 4.177 4.170 -0.142 0.000 0.291 83 I C 1.198 177.336 176.117 0.036 0.000 1.010 83 I CA -0.430 60.879 61.300 0.016 0.000 1.308 83 I CB 0.968 38.978 38.000 0.017 0.000 1.400 83 I HN 0.004 nan 8.210 nan 0.000 0.488 84 N N 7.248 125.974 118.700 0.044 0.000 2.427 84 N HA 0.116 4.771 4.740 -0.142 0.000 0.269 84 N C 0.594 176.146 175.510 0.068 0.000 1.235 84 N CA -0.174 52.909 53.050 0.055 0.000 0.934 84 N CB 0.457 38.979 38.487 0.058 0.000 1.121 84 N HN 0.607 nan 8.380 nan 0.000 0.480 85 I N 1.121 121.737 120.570 0.077 0.000 3.856 85 I HA 0.199 4.284 4.170 -0.142 0.000 0.330 85 I C 1.351 177.530 176.117 0.104 0.000 1.546 85 I CA -0.547 60.805 61.300 0.088 0.000 1.132 85 I CB 0.361 38.430 38.000 0.114 0.000 1.157 85 I HN 0.367 nan 8.210 nan 0.000 0.440 86 S N 1.432 117.185 115.700 0.088 0.000 2.419 86 S HA -0.119 4.266 4.470 -0.142 0.000 0.235 86 S C 1.637 176.289 174.600 0.088 0.000 1.019 86 S CA 0.981 59.230 58.200 0.081 0.000 0.982 86 S CB -0.401 62.836 63.200 0.061 0.000 0.789 86 S HN 0.645 nan 8.310 nan 0.000 0.490 87 K N 0.545 121.002 120.400 0.094 0.000 2.404 87 K HA 0.349 4.584 4.320 -0.142 0.000 0.194 87 K C -0.101 176.552 176.600 0.088 0.000 1.023 87 K CA -0.221 56.127 56.287 0.103 0.000 1.094 87 K CB -0.011 32.571 32.500 0.136 0.000 0.841 87 K HN 0.401 nan 8.250 nan 0.000 0.523 88 L N 1.704 122.960 121.223 0.055 0.000 2.453 88 L HA 0.022 4.277 4.340 -0.142 0.000 0.272 88 L C 0.009 176.879 176.870 -0.001 0.000 1.182 88 L CA -0.247 54.554 54.840 -0.065 0.000 0.858 88 L CB -0.019 41.895 42.059 -0.241 0.000 1.120 88 L HN 0.113 nan 8.230 nan 0.000 0.474 89 Y N 3.304 123.470 120.300 -0.222 0.000 2.327 89 Y HA 0.267 4.732 4.550 -0.142 0.000 0.336 89 Y C -0.799 174.925 175.900 -0.294 0.000 1.035 89 Y CA -0.398 57.584 58.100 -0.197 0.000 1.165 89 Y CB 0.505 38.791 38.460 -0.290 0.000 1.181 89 Y HN 0.277 nan 8.280 nan 0.000 0.494 90 Y N 4.183 124.020 120.300 -0.772 0.000 2.353 90 Y HA 0.283 4.749 4.550 -0.141 0.000 0.340 90 Y C 0.444 175.924 175.900 -0.701 0.000 0.972 90 Y CA -0.315 57.466 58.100 -0.531 0.000 1.157 90 Y CB 1.514 39.787 38.460 -0.311 0.000 1.157 90 Y HN 0.569 nan 8.280 nan 0.000 0.495 91 S N 2.316 117.867 115.700 -0.249 0.000 2.565 91 S HA 0.147 4.532 4.470 -0.142 0.000 0.274 91 S C 0.895 175.541 174.600 0.077 0.000 1.309 91 S CA -0.483 57.667 58.200 -0.083 0.000 1.043 91 S CB 0.688 64.016 63.200 0.214 0.000 0.939 91 S HN 0.823 nan 8.310 nan 0.000 0.504 92 E N 2.480 122.734 120.200 0.090 0.000 2.250 92 E HA -0.070 4.195 4.350 -0.142 0.000 0.192 92 E C 1.515 178.247 176.600 0.221 0.000 0.986 92 E CA 0.847 57.326 56.400 0.132 0.000 0.849 92 E CB 0.189 29.922 29.700 0.056 0.000 0.797 92 E HN 0.909 nan 8.360 nan 0.000 0.482 93 E N 0.690 121.052 120.200 0.270 0.000 2.162 93 E HA 0.059 4.324 4.350 -0.142 0.000 0.193 93 E C 0.497 177.325 176.600 0.380 0.000 0.953 93 E CA 0.172 56.725 56.400 0.255 0.000 0.849 93 E CB 0.139 29.956 29.700 0.196 0.000 0.810 93 E HN -0.069 nan 8.360 nan 0.000 0.470 94 E N 2.174 122.579 120.200 0.341 0.000 2.248 94 E HA 0.116 4.381 4.350 -0.142 0.000 0.272 94 E C -0.131 176.443 176.600 -0.043 0.000 1.008 94 E CA -0.358 56.152 56.400 0.183 0.000 0.856 94 E CB 1.222 30.959 29.700 0.062 0.000 1.120 94 E HN 0.350 nan 8.360 nan 0.000 0.397 95 E N 0.546 120.590 120.200 -0.261 0.000 2.342 95 E HA 0.246 4.511 4.350 -0.142 0.000 0.257 95 E C -0.550 175.875 176.600 -0.292 0.000 1.150 95 E CA -0.551 55.521 56.400 -0.546 0.000 0.926 95 E CB 0.365 29.822 29.700 -0.405 0.000 1.074 95 E HN 0.114 nan 8.360 nan 0.000 0.449 96 T N 3.088 117.500 114.554 -0.238 0.000 2.940 96 T HA 0.124 4.389 4.350 -0.142 0.000 0.309 96 T C -2.238 172.354 174.700 -0.180 0.000 1.056 96 T CA -0.753 61.261 62.100 -0.143 0.000 1.137 96 T CB 0.450 69.339 68.868 0.035 0.000 0.976 96 T HN 0.401 nan 8.240 nan 0.000 0.547 97 P HA 0.166 nan 4.420 nan 0.000 0.265 97 P C -0.423 176.685 177.300 -0.321 0.000 1.187 97 P CA 0.150 63.010 63.100 -0.399 0.000 0.766 97 P CB 0.435 31.927 31.700 -0.347 0.000 0.820 98 K N 1.289 121.363 120.400 -0.543 0.000 2.469 98 K HA 0.757 4.992 4.320 -0.142 0.000 0.254 98 K C -1.238 175.130 176.600 -0.385 0.000 0.939 98 K CA -0.906 55.170 56.287 -0.353 0.000 0.812 98 K CB 2.505 34.731 32.500 -0.456 0.000 1.301 98 K HN 0.320 nan 8.250 nan 0.000 0.433 99 A N 2.259 125.064 122.820 -0.025 0.000 2.291 99 A HA 0.473 4.708 4.320 -0.142 0.000 0.311 99 A C -1.488 176.239 177.584 0.238 0.000 1.224 99 A CA -0.622 51.509 52.037 0.157 0.000 0.821 99 A CB 0.373 19.549 19.000 0.294 0.000 1.172 99 A HN 0.568 nan 8.150 nan 0.000 0.494 100 W N 3.568 125.052 121.300 0.307 0.000 2.288 100 W HA 0.452 5.024 4.660 -0.147 0.000 0.325 100 W C -0.768 175.758 176.519 0.013 0.000 1.019 100 W CA -0.992 56.517 57.345 0.272 0.000 1.403 100 W CB 0.788 30.280 29.460 0.052 0.000 1.226 100 W HN 0.421 nan 8.180 nan 0.000 0.391 101 I N 4.721 125.475 120.570 0.307 0.000 2.371 101 I HA 0.222 4.308 4.170 -0.142 0.000 0.282 101 I C -0.453 175.742 176.117 0.131 0.000 1.031 101 I CA -0.705 60.681 61.300 0.143 0.000 1.180 101 I CB 0.308 38.404 38.000 0.160 0.000 1.336 101 I HN 0.008 nan 8.210 nan 0.000 0.467 102 F N 4.071 124.258 119.950 0.395 0.000 2.420 102 F HA 0.390 4.834 4.527 -0.139 0.000 0.352 102 F C 0.995 176.947 175.800 0.254 0.000 1.108 102 F CA -0.455 57.739 58.000 0.324 0.000 1.162 102 F CB 1.198 40.380 39.000 0.303 0.000 1.118 102 F HN 0.335 nan 8.300 nan 0.000 0.510 103 T N 0.638 115.360 114.554 0.281 0.000 2.876 103 T HA 0.423 4.688 4.350 -0.142 0.000 0.289 103 T C -0.711 173.982 174.700 -0.011 0.000 1.014 103 T CA -0.903 61.286 62.100 0.149 0.000 0.986 103 T CB 1.791 70.731 68.868 0.121 0.000 1.021 103 T HN 0.611 nan 8.240 nan 0.000 0.458 104 D N 1.864 122.229 120.400 -0.058 0.000 2.539 104 D HA 0.303 4.858 4.640 -0.142 0.000 0.280 104 D C 1.217 177.486 176.300 -0.052 0.000 1.208 104 D CA -0.665 53.242 54.000 -0.155 0.000 1.088 104 D CB 0.998 41.688 40.800 -0.184 0.000 1.149 104 D HN 0.739 nan 8.370 nan 0.000 0.596 105 K N -0.967 119.403 120.400 -0.049 0.000 2.243 105 K HA 0.020 4.255 4.320 -0.142 0.000 0.201 105 K C 0.731 177.331 176.600 0.000 0.000 1.051 105 K CA 0.764 57.039 56.287 -0.019 0.000 0.970 105 K CB 0.068 32.555 32.500 -0.022 0.000 0.755 105 K HN 0.218 nan 8.250 nan 0.000 0.465 106 D N 0.691 121.098 120.400 0.012 0.000 2.348 106 D HA -0.020 4.535 4.640 -0.142 0.000 0.211 106 D C -0.303 176.013 176.300 0.027 0.000 0.998 106 D CA 0.308 54.321 54.000 0.021 0.000 0.873 106 D CB 0.094 40.912 40.800 0.031 0.000 0.925 106 D HN 0.236 nan 8.370 nan 0.000 0.524 107 N N 0.829 119.549 118.700 0.033 0.000 3.113 107 N HA -0.123 4.532 4.740 -0.142 0.000 0.246 107 N C -1.270 174.278 175.510 0.063 0.000 1.134 107 N CA 0.107 53.181 53.050 0.040 0.000 0.704 107 N CB -1.217 37.284 38.487 0.025 0.000 1.084 107 N HN 0.084 nan 8.380 nan 0.000 0.558 108 N N 1.171 119.931 118.700 0.101 0.000 2.438 108 N HA 0.214 4.870 4.740 -0.142 0.000 0.282 108 N C -0.661 174.977 175.510 0.214 0.000 1.037 108 N CA -0.137 52.997 53.050 0.141 0.000 0.942 108 N CB 1.226 39.818 38.487 0.175 0.000 1.136 108 N HN 0.304 nan 8.380 nan 0.000 0.481 109 Q N 1.888 121.785 119.800 0.162 0.000 2.307 109 Q HA 0.510 4.765 4.340 -0.142 0.000 0.262 109 Q C -0.607 175.486 176.000 0.155 0.000 0.961 109 Q CA -0.421 55.492 55.803 0.183 0.000 0.882 109 Q CB 1.820 30.620 28.738 0.104 0.000 1.264 109 Q HN 0.496 nan 8.270 nan 0.000 0.446 110 I N 2.265 122.977 120.570 0.235 0.000 2.378 110 I HA 0.376 4.461 4.170 -0.142 0.000 0.291 110 I C -0.176 175.934 176.117 -0.010 0.000 0.992 110 I CA -0.318 61.002 61.300 0.033 0.000 1.154 110 I CB 2.027 39.972 38.000 -0.090 0.000 1.315 110 I HN 0.536 nan 8.210 nan 0.000 0.448 111 T N 5.257 119.695 114.554 -0.194 0.000 2.927 111 T HA 0.705 4.970 4.350 -0.142 0.000 0.286 111 T C -0.842 173.617 174.700 -0.401 0.000 1.040 111 T CA -0.488 61.525 62.100 -0.146 0.000 1.010 111 T CB 1.610 70.483 68.868 0.008 0.000 1.177 111 T HN 0.231 nan 8.240 nan 0.000 0.546 112 F N 0.440 120.547 119.950 0.262 0.000 2.641 112 F HA 0.579 5.018 4.527 -0.148 0.000 0.308 112 F C -1.358 174.612 175.800 0.283 0.000 1.105 112 F CA -1.199 56.970 58.000 0.282 0.000 0.964 112 F CB 1.949 41.167 39.000 0.362 0.000 1.294 112 F HN 0.475 nan 8.300 nan 0.000 0.442 113 F N 4.221 124.345 119.950 0.290 0.000 2.496 113 F HA 0.545 4.985 4.527 -0.146 0.000 0.341 113 F C -1.365 174.484 175.800 0.081 0.000 1.134 113 F CA -1.060 57.010 58.000 0.117 0.000 0.968 113 F CB 1.053 40.120 39.000 0.110 0.000 1.205 113 F HN 0.286 nan 8.300 nan 0.000 0.436 114 L N 8.080 128.940 121.223 -0.605 0.000 2.385 114 L HA 0.080 4.335 4.340 -0.142 0.000 0.281 114 L C 0.753 177.237 176.870 -0.644 0.000 1.106 114 L CA 0.455 54.983 54.840 -0.519 0.000 0.856 114 L CB 0.185 41.854 42.059 -0.650 0.000 1.186 114 L HN 0.900 nan 8.230 nan 0.000 0.453 115 W N 5.972 127.010 121.300 -0.436 0.000 2.355 115 W HA -0.121 4.454 4.660 -0.141 0.000 0.309 115 W C 1.402 177.798 176.519 -0.204 0.000 1.206 115 W CA 1.482 58.685 57.345 -0.238 0.000 1.284 115 W CB 0.011 29.462 29.460 -0.016 0.000 1.145 115 W HN 0.843 nan 8.180 nan 0.000 0.502 116 G N 0.901 109.642 108.800 -0.100 0.000 2.660 116 G HA2 -0.466 3.409 3.960 -0.142 0.000 0.321 116 G HA3 -0.466 3.409 3.960 -0.142 0.000 0.321 116 G C 1.015 175.758 174.900 -0.263 0.000 1.246 116 G CA 1.786 46.779 45.100 -0.179 0.000 1.000 116 G HN 0.766 nan 8.290 nan 0.000 0.550 117 A N 0.181 122.842 122.820 -0.265 0.000 2.121 117 A HA 0.448 4.683 4.320 -0.142 0.000 0.218 117 A C 2.828 180.180 177.584 -0.385 0.000 1.154 117 A CA 2.299 54.221 52.037 -0.192 0.000 0.679 117 A CB -0.759 18.182 19.000 -0.098 0.000 0.795 117 A HN 2.153 nan 8.150 nan 0.000 0.458 118 A N 1.063 123.492 122.820 -0.651 0.000 2.131 118 A HA -0.148 4.087 4.320 -0.142 0.000 0.220 118 A C 1.918 179.061 177.584 -0.735 0.000 1.158 118 A CA 1.978 53.484 52.037 -0.886 0.000 0.665 118 A CB -0.456 17.631 19.000 -1.521 0.000 0.795 118 A HN 0.687 nan 8.150 nan 0.000 0.460 119 K N -0.479 119.572 120.400 -0.583 0.000 2.281 119 K HA -0.191 4.044 4.320 -0.142 0.000 0.203 119 K C 1.435 177.916 176.600 -0.198 0.000 1.046 119 K CA 1.940 58.178 56.287 -0.081 0.000 0.938 119 K CB -0.689 31.762 32.500 -0.080 0.000 0.737 119 K HN 0.588 nan 8.250 nan 0.000 0.458 120 H N -0.702 118.202 119.070 -0.277 0.000 2.529 120 H HA 0.016 4.487 4.556 -0.141 0.000 0.277 120 H C 1.222 176.281 175.328 -0.448 0.000 0.999 120 H CA 1.132 56.941 56.048 -0.398 0.000 1.256 120 H CB -0.227 29.159 29.762 -0.627 0.000 1.402 120 H HN 0.325 nan 8.280 nan 0.000 0.566 121 Y N 2.110 122.267 120.300 -0.237 0.000 2.151 121 Y HA -0.286 4.179 4.550 -0.142 0.000 0.284 121 Y C 2.620 178.471 175.900 -0.082 0.000 1.166 121 Y CA 1.656 59.551 58.100 -0.341 0.000 1.163 121 Y CB 0.013 38.274 38.460 -0.331 0.000 0.974 121 Y HN 0.245 nan 8.280 nan 0.000 0.511 122 K N 0.558 121.055 120.400 0.162 0.000 2.362 122 K HA -0.157 4.078 4.320 -0.142 0.000 0.200 122 K C 1.056 177.711 176.600 0.091 0.000 1.046 122 K CA 1.815 58.192 56.287 0.149 0.000 0.952 122 K CB -0.251 32.330 32.500 0.135 0.000 0.753 122 K HN 0.393 nan 8.250 nan 0.000 0.466 123 E N 0.719 120.937 120.200 0.030 0.000 2.442 123 E HA 0.128 4.393 4.350 -0.142 0.000 0.195 123 E C 0.124 176.723 176.600 -0.001 0.000 1.030 123 E CA 0.068 56.471 56.400 0.006 0.000 0.869 123 E CB 0.139 29.826 29.700 -0.022 0.000 0.857 123 E HN 0.260 nan 8.360 nan 0.000 0.505 124 L N 0.624 121.862 121.223 0.025 0.000 2.313 124 L HA 0.427 4.682 4.340 -0.142 0.000 0.268 124 L C 0.018 177.062 176.870 0.290 0.000 1.010 124 L CA -1.057 53.834 54.840 0.085 0.000 0.814 124 L CB 1.240 43.274 42.059 -0.041 0.000 1.304 124 L HN -0.072 nan 8.230 nan 0.000 0.441 125 N N 0.315 119.175 118.700 0.267 0.000 2.229 125 N HA 0.474 5.129 4.740 -0.142 0.000 0.298 125 N C -2.691 172.925 175.510 0.178 0.000 1.114 125 N CA -1.167 52.000 53.050 0.195 0.000 0.776 125 N CB 2.225 40.751 38.487 0.065 0.000 1.501 125 N HN 0.313 nan 8.380 nan 0.000 0.474 126 P HA 0.235 nan 4.420 nan 0.000 0.271 126 P C -2.431 174.762 177.300 -0.178 0.000 1.218 126 P CA -0.656 62.385 63.100 -0.098 0.000 0.780 126 P CB -0.150 31.410 31.700 -0.233 0.000 0.901 127 P HA 0.201 nan 4.420 nan 0.000 0.277 127 P C -0.484 176.443 177.300 -0.621 0.000 1.271 127 P CA -0.505 62.380 63.100 -0.359 0.000 0.795 127 P CB 0.541 32.069 31.700 -0.286 0.000 1.101 128 N N -0.513 117.964 118.700 -0.371 0.000 2.454 128 N HA 0.170 4.825 4.740 -0.142 0.000 0.254 128 N C -0.660 174.610 175.510 -0.400 0.000 1.228 128 N CA 0.246 53.114 53.050 -0.303 0.000 0.900 128 N CB -0.183 38.239 38.487 -0.108 0.000 1.089 128 N HN 0.284 nan 8.380 nan 0.000 0.449 129 F N 0.404 120.378 119.950 0.039 0.000 2.443 129 F HA 0.351 4.793 4.527 -0.142 0.000 0.335 129 F C 0.917 176.745 175.800 0.046 0.000 1.104 129 F CA -0.768 57.262 58.000 0.050 0.000 1.013 129 F CB 1.231 40.266 39.000 0.059 0.000 1.136 129 F HN 0.483 nan 8.300 nan 0.000 0.470 130 N N -0.260 118.571 118.700 0.218 0.000 2.234 130 N HA 0.062 4.717 4.740 -0.142 0.000 0.227 130 N C -0.448 175.141 175.510 0.131 0.000 1.151 130 N CA -0.159 52.973 53.050 0.138 0.000 0.865 130 N CB 0.530 39.071 38.487 0.089 0.000 1.066 130 N HN 0.616 nan 8.380 nan 0.000 0.515 131 T N -2.363 112.289 114.554 0.164 0.000 2.902 131 T HA 0.267 4.532 4.350 -0.142 0.000 0.280 131 T C 1.017 175.785 174.700 0.113 0.000 0.992 131 T CA -0.613 61.562 62.100 0.124 0.000 1.015 131 T CB 1.996 70.937 68.868 0.121 0.000 1.044 131 T HN -0.023 nan 8.240 nan 0.000 0.520 132 E N 0.068 120.331 120.200 0.106 0.000 2.106 132 E HA 0.077 4.342 4.350 -0.142 0.000 0.192 132 E C 0.203 176.896 176.600 0.155 0.000 0.984 132 E CA 0.878 57.354 56.400 0.127 0.000 0.806 132 E CB 0.018 29.797 29.700 0.133 0.000 0.750 132 E HN 0.571 nan 8.360 nan 0.000 0.458 133 I N 0.819 121.474 120.570 0.141 0.000 2.582 133 I HA 0.217 4.302 4.170 -0.142 0.000 0.292 133 I C -0.951 175.214 176.117 0.079 0.000 1.066 133 I CA -0.884 60.508 61.300 0.153 0.000 1.053 133 I CB 2.540 40.647 38.000 0.179 0.000 1.241 133 I HN -0.271 nan 8.210 nan 0.000 0.421 134 V N 4.752 124.686 119.914 0.035 0.000 2.328 134 V HA 0.238 4.273 4.120 -0.142 0.000 0.278 134 V C -0.551 175.568 176.094 0.041 0.000 1.021 134 V CA -0.537 61.694 62.300 -0.114 0.000 0.838 134 V CB 1.061 32.644 31.823 -0.400 0.000 0.999 134 V HN 0.605 nan 8.190 nan 0.000 0.447 135 H N 5.477 124.537 119.070 -0.017 0.000 2.488 135 H HA 0.607 5.078 4.556 -0.142 0.000 0.322 135 H C -0.670 174.687 175.328 0.049 0.000 1.078 135 H CA -0.555 55.524 56.048 0.052 0.000 1.260 135 H CB 1.066 30.848 29.762 0.033 0.000 1.425 135 H HN 0.584 nan 8.280 nan 0.000 0.471 136 I N 5.604 125.918 120.570 -0.426 0.000 2.359 136 I HA 0.448 4.533 4.170 -0.142 0.000 0.284 136 I C 0.184 176.123 176.117 -0.298 0.000 1.018 136 I CA -0.450 60.734 61.300 -0.193 0.000 1.173 136 I CB 0.959 38.996 38.000 0.063 0.000 1.326 136 I HN 0.681 nan 8.210 nan 0.000 0.462 137 A N 4.414 127.081 122.820 -0.256 0.000 2.580 137 A HA 0.739 4.974 4.320 -0.142 0.000 0.275 137 A C 0.391 177.934 177.584 -0.068 0.000 1.321 137 A CA -0.454 51.485 52.037 -0.163 0.000 0.924 137 A CB 0.372 19.347 19.000 -0.042 0.000 1.512 137 A HN 0.636 nan 8.150 nan 0.000 0.492 138 T N -2.073 112.451 114.554 -0.049 0.000 2.932 138 T HA 0.514 4.780 4.350 -0.142 0.000 0.312 138 T C 0.549 175.073 174.700 -0.294 0.000 1.071 138 T CA 0.343 62.416 62.100 -0.044 0.000 1.128 138 T CB 0.919 69.810 68.868 0.037 0.000 0.984 138 T HN 2.010 nan 8.240 nan 0.000 0.549 139 G N 1.109 109.714 108.800 -0.325 0.000 2.593 139 G HA2 0.229 4.104 3.960 -0.142 0.000 0.103 139 G HA3 0.229 4.104 3.960 -0.142 0.000 0.103 139 G C -1.706 173.121 174.900 -0.120 0.000 1.103 139 G CA -0.436 44.267 45.100 -0.661 0.000 1.109 139 G HN 0.859 nan 8.290 nan 0.000 0.516 140 D N 1.265 121.511 120.400 -0.257 0.000 2.373 140 D HA 0.445 5.000 4.640 -0.142 0.000 0.227 140 D C -1.571 174.751 176.300 0.036 0.000 1.091 140 D CA -1.665 52.375 54.000 0.066 0.000 0.840 140 D CB 2.431 43.255 40.800 0.041 0.000 1.060 140 D HN -0.120 nan 8.370 nan 0.000 0.502 141 P HA -0.147 nan 4.420 nan 0.000 0.216 141 P C 1.105 178.368 177.300 -0.060 0.000 1.150 141 P CA 0.918 63.968 63.100 -0.084 0.000 0.837 141 P CB 0.336 31.756 31.700 -0.466 0.000 0.786 142 E N -1.396 118.791 120.200 -0.022 0.000 2.072 142 E HA -0.198 4.067 4.350 -0.142 0.000 0.191 142 E C 1.808 178.441 176.600 0.055 0.000 0.985 142 E CA 0.805 57.208 56.400 0.004 0.000 0.801 142 E CB -0.543 29.177 29.700 0.034 0.000 0.750 142 E HN 0.133 nan 8.360 nan 0.000 0.452 143 F N 1.682 121.614 119.950 -0.031 0.000 2.186 143 F HA -0.079 4.363 4.527 -0.142 0.000 0.299 143 F C 1.717 177.491 175.800 -0.044 0.000 1.090 143 F CA 1.768 59.758 58.000 -0.017 0.000 1.307 143 F CB -0.192 38.801 39.000 -0.011 0.000 1.019 143 F HN 0.045 nan 8.300 nan 0.000 0.489 144 N N 0.121 118.849 118.700 0.046 0.000 2.120 144 N HA -0.202 4.453 4.740 -0.142 0.000 0.188 144 N C 1.773 177.202 175.510 -0.134 0.000 1.024 144 N CA 1.119 54.154 53.050 -0.025 0.000 0.852 144 N CB -0.247 38.289 38.487 0.082 0.000 1.003 144 N HN 0.237 nan 8.380 nan 0.000 0.424 145 L N 2.027 123.179 121.223 -0.119 0.000 2.046 145 L HA -0.122 4.133 4.340 -0.142 0.000 0.208 145 L C 1.755 178.497 176.870 -0.213 0.000 1.077 145 L CA 1.707 56.441 54.840 -0.176 0.000 0.747 145 L CB -0.337 41.647 42.059 -0.125 0.000 0.896 145 L HN -0.009 nan 8.230 nan 0.000 0.432 146 K N -1.284 118.988 120.400 -0.212 0.000 2.063 146 K HA -0.199 4.036 4.320 -0.142 0.000 0.208 146 K C 2.135 178.600 176.600 -0.226 0.000 1.048 146 K CA 1.724 57.872 56.287 -0.231 0.000 0.928 146 K CB -0.597 31.738 32.500 -0.274 0.000 0.713 146 K HN 0.445 nan 8.250 nan 0.000 0.442 147 C N 0.506 119.641 119.300 -0.275 0.000 2.432 147 C HA -0.098 4.277 4.460 -0.142 0.000 0.277 147 C C 2.949 177.913 174.990 -0.044 0.000 1.249 147 C CA 0.883 59.836 59.018 -0.109 0.000 1.725 147 C CB -0.924 26.737 27.740 -0.132 0.000 2.028 147 C HN 0.565 nan 8.230 nan 0.000 0.477 148 A N 0.547 123.295 122.820 -0.119 0.000 1.877 148 A HA -0.206 4.029 4.320 -0.142 0.000 0.216 148 A C 2.146 179.705 177.584 -0.042 0.000 1.186 148 A CA 1.708 53.696 52.037 -0.082 0.000 0.620 148 A CB -0.462 18.424 19.000 -0.189 0.000 0.822 148 A HN 0.700 nan 8.150 nan 0.000 0.443 149 K N -0.598 119.677 120.400 -0.208 0.000 2.155 149 K HA -0.085 4.150 4.320 -0.142 0.000 0.203 149 K C 2.159 178.752 176.600 -0.012 0.000 1.052 149 K CA 1.384 57.505 56.287 -0.276 0.000 0.948 149 K CB -0.079 32.151 32.500 -0.451 0.000 0.728 149 K HN 0.467 nan 8.250 nan 0.000 0.448 150 K N 0.615 121.021 120.400 0.009 0.000 2.103 150 K HA -0.048 4.187 4.320 -0.142 0.000 0.204 150 K C 1.992 178.683 176.600 0.153 0.000 1.052 150 K CA 1.045 57.374 56.287 0.071 0.000 0.945 150 K CB 0.050 32.582 32.500 0.054 0.000 0.722 150 K HN 0.098 nan 8.250 nan 0.000 0.443 151 A N 0.087 123.027 122.820 0.199 0.000 1.935 151 A HA -0.069 4.166 4.320 -0.142 0.000 0.214 151 A C 0.558 178.258 177.584 0.193 0.000 1.178 151 A CA 0.201 52.369 52.037 0.218 0.000 0.640 151 A CB -0.424 18.669 19.000 0.155 0.000 0.825 151 A HN 0.408 nan 8.150 nan 0.000 0.447 152 Y N 0.770 121.130 120.300 0.099 0.000 2.717 152 Y HA 0.308 4.773 4.550 -0.141 0.000 0.330 152 Y C 1.426 177.376 175.900 0.084 0.000 1.217 152 Y CA 0.889 59.050 58.100 0.102 0.000 1.506 152 Y CB 0.236 38.800 38.460 0.172 0.000 1.268 152 Y HN 0.563 nan 8.280 nan 0.000 0.561 153 G N 3.876 112.412 108.800 -0.440 0.000 2.176 153 G HA2 -0.366 3.509 3.960 -0.142 0.000 0.253 153 G HA3 -0.366 3.509 3.960 -0.142 0.000 0.253 153 G C 0.614 175.446 174.900 -0.113 0.000 0.979 153 G CA 0.664 45.583 45.100 -0.301 0.000 0.641 153 G HN 0.803 nan 8.290 nan 0.000 0.530 154 N N -0.571 118.101 118.700 -0.048 0.000 3.326 154 N HA 0.066 4.721 4.740 -0.142 0.000 0.234 154 N C 0.369 175.898 175.510 0.031 0.000 1.050 154 N CA 0.236 53.294 53.050 0.013 0.000 1.141 154 N CB 0.482 39.005 38.487 0.061 0.000 1.551 154 N HN 0.387 nan 8.380 nan 0.000 0.630 155 N N 0.936 119.676 118.700 0.067 0.000 2.508 155 N HA 0.317 4.972 4.740 -0.142 0.000 0.285 155 N C -0.981 174.570 175.510 0.069 0.000 1.144 155 N CA -0.432 52.668 53.050 0.083 0.000 0.978 155 N CB 1.780 40.330 38.487 0.105 0.000 1.180 155 N HN 0.173 nan 8.380 nan 0.000 0.484 156 L N 1.099 122.387 121.223 0.108 0.000 2.416 156 L HA 0.197 4.452 4.340 -0.142 0.000 0.272 156 L C -0.424 176.564 176.870 0.197 0.000 1.161 156 L CA -0.482 54.440 54.840 0.137 0.000 0.845 156 L CB 0.402 42.606 42.059 0.242 0.000 1.119 156 L HN 0.252 nan 8.230 nan 0.000 0.464 157 V N 2.847 122.894 119.914 0.222 0.000 2.394 157 V HA 0.291 4.326 4.120 -0.142 0.000 0.282 157 V C 0.174 176.488 176.094 0.367 0.000 1.031 157 V CA -0.258 62.192 62.300 0.251 0.000 0.881 157 V CB 1.601 33.575 31.823 0.252 0.000 0.982 157 V HN 0.803 nan 8.190 nan 0.000 0.451 158 S N 5.014 120.964 115.700 0.416 0.000 2.472 158 S HA 0.823 5.208 4.470 -0.142 0.000 0.303 158 S C -1.298 173.579 174.600 0.462 0.000 1.099 158 S CA -0.435 58.110 58.200 0.575 0.000 1.077 158 S CB 1.038 64.646 63.200 0.681 0.000 1.031 158 S HN 0.578 nan 8.310 nan 0.000 0.487 159 F N 3.538 123.654 119.950 0.277 0.000 2.596 159 F HA 0.594 5.036 4.527 -0.141 0.000 0.311 159 F C -1.637 174.263 175.800 0.168 0.000 1.116 159 F CA -0.979 57.071 58.000 0.084 0.000 0.957 159 F CB 1.929 40.954 39.000 0.040 0.000 1.250 159 F HN 0.575 nan 8.300 nan 0.000 0.444 160 D N 7.637 127.652 120.400 -0.642 0.000 2.686 160 D HA 0.385 4.940 4.640 -0.142 0.000 0.249 160 D C -2.159 173.544 176.300 -0.995 0.000 1.260 160 D CA -2.092 51.517 54.000 -0.652 0.000 0.910 160 D CB 2.976 43.672 40.800 -0.173 0.000 1.323 160 D HN 0.278 nan 8.370 nan 0.000 0.561 161 P HA -0.002 nan 4.420 nan 0.000 0.220 161 P C 1.033 178.198 177.300 -0.225 0.000 1.148 161 P CA 1.161 63.873 63.100 -0.646 0.000 0.803 161 P CB 0.289 31.696 31.700 -0.488 0.000 0.782 162 G N 1.102 109.786 108.800 -0.193 0.000 2.627 162 G HA2 -0.332 3.543 3.960 -0.142 0.000 0.312 162 G HA3 -0.332 3.543 3.960 -0.142 0.000 0.312 162 G C 0.944 175.839 174.900 -0.007 0.000 1.299 162 G CA 0.627 45.682 45.100 -0.074 0.000 0.989 162 G HN 0.252 nan 8.290 nan 0.000 0.547 163 Q N 0.532 120.339 119.800 0.012 0.000 2.436 163 Q HA -0.004 4.252 4.340 -0.142 0.000 0.209 163 Q C 1.892 177.934 176.000 0.069 0.000 0.965 163 Q CA 1.390 57.215 55.803 0.037 0.000 0.910 163 Q CB -0.086 28.659 28.738 0.011 0.000 0.980 163 Q HN 0.620 nan 8.270 nan 0.000 0.491 164 D N 0.477 120.937 120.400 0.100 0.000 2.348 164 D HA -0.080 4.475 4.640 -0.142 0.000 0.216 164 D C 1.768 178.233 176.300 0.274 0.000 0.970 164 D CA 0.065 54.177 54.000 0.187 0.000 0.889 164 D CB -0.007 40.968 40.800 0.291 0.000 0.912 164 D HN 0.116 nan 8.370 nan 0.000 0.524 165 L N 1.383 122.713 121.223 0.178 0.000 2.021 165 L HA -0.145 4.110 4.340 -0.142 0.000 0.215 165 L C -0.931 176.066 176.870 0.210 0.000 1.074 165 L CA 2.062 57.000 54.840 0.164 0.000 0.760 165 L CB -1.380 40.697 42.059 0.030 0.000 0.889 165 L HN -0.005 nan 8.230 nan 0.000 0.433 166 P HA -0.197 nan 4.420 nan 0.000 0.218 166 P C 1.246 178.601 177.300 0.092 0.000 1.146 166 P CA 1.411 64.569 63.100 0.097 0.000 0.813 166 P CB -0.120 31.621 31.700 0.069 0.000 0.778 167 Q N -2.451 117.412 119.800 0.105 0.000 2.435 167 Q HA -0.062 4.193 4.340 -0.142 0.000 0.207 167 Q C -0.098 175.853 176.000 -0.082 0.000 0.956 167 Q CA 0.460 56.253 55.803 -0.018 0.000 0.917 167 Q CB -0.188 28.490 28.738 -0.100 0.000 0.997 167 Q HN 0.376 nan 8.270 nan 0.000 0.497 168 Y N 1.138 121.447 120.300 0.014 0.000 2.350 168 Y HA 0.100 4.564 4.550 -0.143 0.000 0.340 168 Y C 0.735 176.625 175.900 -0.016 0.000 1.006 168 Y CA -0.937 57.168 58.100 0.008 0.000 1.166 168 Y CB 0.865 39.346 38.460 0.036 0.000 1.168 168 Y HN -0.045 nan 8.280 nan 0.000 0.502 169 S N 2.387 118.136 115.700 0.081 0.000 2.589 169 S HA 0.082 4.467 4.470 -0.142 0.000 0.265 169 S C 1.469 176.086 174.600 0.029 0.000 1.342 169 S CA -0.672 57.548 58.200 0.033 0.000 1.005 169 S CB 1.010 64.211 63.200 0.000 0.000 0.909 169 S HN 0.866 nan 8.310 nan 0.000 0.555 170 K N 0.670 121.058 120.400 -0.019 0.000 2.089 170 K HA -0.247 3.988 4.320 -0.142 0.000 0.210 170 K C 1.775 178.339 176.600 -0.061 0.000 1.048 170 K CA 2.244 58.491 56.287 -0.066 0.000 0.926 170 K CB -0.313 32.140 32.500 -0.079 0.000 0.714 170 K HN 0.743 nan 8.250 nan 0.000 0.448 171 E N 0.155 120.336 120.200 -0.031 0.000 2.072 171 E HA -0.130 4.135 4.350 -0.142 0.000 0.190 171 E C 1.859 178.458 176.600 -0.002 0.000 0.982 171 E CA 1.332 57.718 56.400 -0.024 0.000 0.803 171 E CB -0.084 29.605 29.700 -0.018 0.000 0.755 171 E HN 0.327 nan 8.360 nan 0.000 0.453 172 M N -0.020 119.598 119.600 0.030 0.000 2.200 172 M HA -0.077 4.318 4.480 -0.142 0.000 0.265 172 M C 1.838 178.229 176.300 0.153 0.000 1.066 172 M CA 0.948 56.295 55.300 0.078 0.000 1.127 172 M CB 0.105 32.751 32.600 0.077 0.000 1.379 172 M HN 0.221 nan 8.290 nan 0.000 0.420 173 L N 0.603 121.915 121.223 0.148 0.000 2.056 173 L HA -0.145 4.110 4.340 -0.142 0.000 0.207 173 L C 2.067 178.911 176.870 -0.043 0.000 1.078 173 L CA 1.477 56.345 54.840 0.046 0.000 0.749 173 L CB -0.857 41.191 42.059 -0.018 0.000 0.901 173 L HN 0.363 nan 8.230 nan 0.000 0.433 174 L N -0.437 120.739 121.223 -0.078 0.000 2.046 174 L HA -0.188 4.067 4.340 -0.142 0.000 0.208 174 L C 2.457 179.312 176.870 -0.025 0.000 1.077 174 L CA 1.963 56.746 54.840 -0.094 0.000 0.747 174 L CB -0.732 41.265 42.059 -0.104 0.000 0.896 174 L HN 0.406 nan 8.230 nan 0.000 0.432 175 E N -0.182 120.016 120.200 -0.002 0.000 2.051 175 E HA -0.251 4.014 4.350 -0.142 0.000 0.192 175 E C 2.223 178.856 176.600 0.054 0.000 0.991 175 E CA 1.905 58.328 56.400 0.039 0.000 0.799 175 E CB -0.461 29.248 29.700 0.015 0.000 0.748 175 E HN 0.600 nan 8.360 nan 0.000 0.449 176 I N -0.188 120.349 120.570 -0.055 0.000 2.315 176 I HA -0.168 3.918 4.170 -0.142 0.000 0.248 176 I C 1.921 177.933 176.117 -0.176 0.000 1.117 176 I CA 0.855 62.033 61.300 -0.203 0.000 1.404 176 I CB 0.026 37.757 38.000 -0.448 0.000 1.071 176 I HN 0.180 nan 8.210 nan 0.000 0.419 177 I N 0.584 121.109 120.570 -0.075 0.000 2.361 177 I HA -0.269 3.816 4.170 -0.142 0.000 0.251 177 I C 2.035 178.115 176.117 -0.062 0.000 1.133 177 I CA 1.290 62.602 61.300 0.019 0.000 1.413 177 I CB -0.353 37.718 38.000 0.118 0.000 1.073 177 I HN 0.267 nan 8.210 nan 0.000 0.424 178 E N -0.288 119.841 120.200 -0.118 0.000 2.418 178 E HA -0.117 4.148 4.350 -0.142 0.000 0.197 178 E C 0.781 176.909 176.600 -0.786 0.000 1.026 178 E CA 0.599 56.819 56.400 -0.301 0.000 0.862 178 E CB 0.070 29.632 29.700 -0.230 0.000 0.799 178 E HN 0.618 nan 8.360 nan 0.000 0.518 179 H N -0.246 118.472 119.070 -0.587 0.000 2.469 179 H HA 0.227 4.698 4.556 -0.142 0.000 0.286 179 H C -0.322 174.679 175.328 -0.544 0.000 1.106 179 H CA 0.068 55.524 56.048 -0.987 0.000 1.055 179 H CB 0.676 30.148 29.762 -0.482 0.000 1.618 179 H HN -0.106 nan 8.280 nan 0.000 0.559 180 T N 0.682 115.087 114.554 -0.248 0.000 2.841 180 T HA 0.184 4.449 4.350 -0.142 0.000 0.283 180 T C 1.091 175.873 174.700 0.136 0.000 1.000 180 T CA -0.667 61.470 62.100 0.062 0.000 0.977 180 T CB 2.056 70.996 68.868 0.120 0.000 0.979 180 T HN 0.358 nan 8.240 nan 0.000 0.446 181 N N 1.338 120.124 118.700 0.143 0.000 2.349 181 N HA 0.095 4.750 4.740 -0.142 0.000 0.180 181 N C -0.298 175.014 175.510 -0.329 0.000 1.024 181 N CA 0.844 53.818 53.050 -0.126 0.000 0.869 181 N CB 0.278 38.572 38.487 -0.322 0.000 1.022 181 N HN 0.462 nan 8.380 nan 0.000 0.433 182 F N 1.341 121.313 119.950 0.037 0.000 2.402 182 F HA 0.399 4.841 4.527 -0.142 0.000 0.355 182 F C -0.241 175.504 175.800 -0.091 0.000 1.123 182 F CA -0.950 56.979 58.000 -0.119 0.000 1.021 182 F CB 1.452 40.360 39.000 -0.152 0.000 1.160 182 F HN -0.149 nan 8.300 nan 0.000 0.451 183 L N 5.123 126.321 121.223 -0.043 0.000 2.298 183 L HA 0.613 4.868 4.340 -0.142 0.000 0.284 183 L C -1.523 175.212 176.870 -0.224 0.000 1.013 183 L CA -0.502 54.340 54.840 0.004 0.000 0.824 183 L CB 0.232 42.337 42.059 0.077 0.000 1.221 183 L HN 0.359 nan 8.230 nan 0.000 0.418 184 F N 5.912 125.826 119.950 -0.060 0.000 2.436 184 F HA 0.713 5.154 4.527 -0.142 0.000 0.340 184 F C 0.209 175.913 175.800 -0.160 0.000 1.113 184 F CA -0.343 57.578 58.000 -0.131 0.000 1.022 184 F CB 1.659 40.590 39.000 -0.116 0.000 1.128 184 F HN 0.311 nan 8.300 nan 0.000 0.466 185 M N 2.604 122.212 119.600 0.014 0.000 2.421 185 M HA 0.284 4.679 4.480 -0.142 0.000 0.287 185 M C -0.948 175.337 176.300 -0.026 0.000 1.183 185 M CA -0.886 54.407 55.300 -0.012 0.000 0.916 185 M CB 2.311 34.925 32.600 0.024 0.000 1.701 185 M HN 0.463 nan 8.290 nan 0.000 0.470 186 N N 1.631 120.326 118.700 -0.009 0.000 2.444 186 N HA 0.096 4.751 4.740 -0.142 0.000 0.255 186 N C 0.521 176.065 175.510 0.058 0.000 1.255 186 N CA 0.093 53.141 53.050 -0.004 0.000 0.933 186 N CB 1.079 39.575 38.487 0.014 0.000 1.143 186 N HN 0.652 nan 8.380 nan 0.000 0.453 187 K N 0.521 120.955 120.400 0.057 0.000 2.063 187 K HA -0.219 4.016 4.320 -0.142 0.000 0.208 187 K C 1.886 178.592 176.600 0.177 0.000 1.048 187 K CA 1.241 57.600 56.287 0.120 0.000 0.928 187 K CB -0.160 32.389 32.500 0.082 0.000 0.713 187 K HN 0.552 nan 8.250 nan 0.000 0.442 188 H N 0.864 119.971 119.070 0.062 0.000 2.353 188 H HA -0.104 4.369 4.556 -0.138 0.000 0.300 188 H C 1.339 176.695 175.328 0.046 0.000 1.090 188 H CA 1.936 58.012 56.048 0.046 0.000 1.327 188 H CB 0.207 29.981 29.762 0.020 0.000 1.383 188 H HN 0.396 nan 8.280 nan 0.000 0.508 189 E N -0.248 119.915 120.200 -0.061 0.000 2.107 189 E HA -0.139 4.127 4.350 -0.142 0.000 0.191 189 E C 2.168 178.726 176.600 -0.069 0.000 0.982 189 E CA 0.614 56.938 56.400 -0.127 0.000 0.809 189 E CB -0.425 29.288 29.700 0.022 0.000 0.756 189 E HN 0.391 nan 8.360 nan 0.000 0.459 190 F N 2.777 122.658 119.950 -0.116 0.000 2.134 190 F HA -0.144 4.297 4.527 -0.143 0.000 0.299 190 F C 1.972 177.733 175.800 -0.065 0.000 1.097 190 F CA 1.577 59.518 58.000 -0.099 0.000 1.264 190 F CB -0.025 38.911 39.000 -0.107 0.000 1.001 190 F HN -0.115 nan 8.300 nan 0.000 0.479 191 E N -0.153 119.952 120.200 -0.157 0.000 2.110 191 E HA -0.250 4.015 4.350 -0.142 0.000 0.193 191 E C 2.273 178.721 176.600 -0.254 0.000 0.988 191 E CA 1.209 57.471 56.400 -0.230 0.000 0.804 191 E CB -0.247 29.413 29.700 -0.066 0.000 0.745 191 E HN 0.407 nan 8.360 nan 0.000 0.458 192 R N 0.934 121.271 120.500 -0.271 0.000 2.073 192 R HA -0.061 4.194 4.340 -0.142 0.000 0.229 192 R C 2.228 178.418 176.300 -0.183 0.000 1.120 192 R CA 1.306 57.264 56.100 -0.237 0.000 0.967 192 R CB -0.207 29.907 30.300 -0.311 0.000 0.862 192 R HN 0.115 nan 8.270 nan 0.000 0.436 193 A N 0.088 122.801 122.820 -0.178 0.000 1.902 193 A HA -0.108 4.127 4.320 -0.142 0.000 0.217 193 A C 2.178 179.662 177.584 -0.166 0.000 1.181 193 A CA 1.875 53.833 52.037 -0.131 0.000 0.623 193 A CB -0.554 18.421 19.000 -0.041 0.000 0.818 193 A HN 0.451 nan 8.150 nan 0.000 0.443 194 S N -0.121 115.441 115.700 -0.230 0.000 2.383 194 S HA -0.145 4.240 4.470 -0.142 0.000 0.227 194 S C 1.992 176.495 174.600 -0.162 0.000 1.026 194 S CA 0.998 59.075 58.200 -0.205 0.000 0.981 194 S CB -0.493 62.463 63.200 -0.408 0.000 0.818 194 S HN 0.768 nan 8.310 nan 0.000 0.472 195 N N 1.090 119.693 118.700 -0.161 0.000 2.120 195 N HA -0.116 4.539 4.740 -0.142 0.000 0.188 195 N C 1.911 177.354 175.510 -0.111 0.000 1.024 195 N CA 1.065 54.048 53.050 -0.113 0.000 0.852 195 N CB -0.177 38.251 38.487 -0.099 0.000 1.003 195 N HN 0.251 nan 8.380 nan 0.000 0.424 196 L N 1.394 122.537 121.223 -0.132 0.000 2.046 196 L HA -0.032 4.224 4.340 -0.142 0.000 0.208 196 L C 1.979 178.743 176.870 -0.177 0.000 1.077 196 L CA 1.388 56.151 54.840 -0.129 0.000 0.747 196 L CB -0.383 41.605 42.059 -0.118 0.000 0.896 196 L HN 0.194 nan 8.230 nan 0.000 0.432 197 L N -0.561 120.493 121.223 -0.281 0.000 2.554 197 L HA 0.055 4.310 4.340 -0.142 0.000 0.226 197 L C 0.793 177.527 176.870 -0.227 0.000 1.137 197 L CA 0.406 54.966 54.840 -0.467 0.000 0.863 197 L CB -0.515 40.874 42.059 -1.117 0.000 0.985 197 L HN 0.460 nan 8.230 nan 0.000 0.451 198 N N 0.527 119.171 118.700 -0.094 0.000 2.714 198 N HA -0.276 4.380 4.740 -0.142 0.000 0.252 198 N C -0.569 175.048 175.510 0.178 0.000 1.014 198 N CA 0.507 53.568 53.050 0.018 0.000 0.735 198 N CB -1.383 37.114 38.487 0.016 0.000 0.924 198 N HN 0.265 nan 8.380 nan 0.000 0.540 199 F N 0.169 119.997 119.950 -0.203 0.000 2.421 199 F HA 0.330 4.773 4.527 -0.141 0.000 0.337 199 F C 1.267 176.982 175.800 -0.141 0.000 1.105 199 F CA -1.008 56.831 58.000 -0.269 0.000 1.049 199 F CB 1.082 39.706 39.000 -0.625 0.000 1.139 199 F HN 0.064 nan 8.300 nan 0.000 0.479 200 E N 2.365 122.569 120.200 0.007 0.000 2.267 200 E HA 0.247 4.512 4.350 -0.142 0.000 0.258 200 E C 0.937 177.616 176.600 0.132 0.000 1.074 200 E CA -0.712 55.720 56.400 0.053 0.000 0.915 200 E CB 1.694 31.389 29.700 -0.008 0.000 1.186 200 E HN 0.585 nan 8.360 nan 0.000 0.439 201 I N 1.040 121.695 120.570 0.143 0.000 2.194 201 I HA -0.313 3.772 4.170 -0.142 0.000 0.246 201 I C 1.364 177.515 176.117 0.057 0.000 1.093 201 I CA 1.309 62.673 61.300 0.105 0.000 1.355 201 I CB -0.137 37.710 38.000 -0.255 0.000 1.046 201 I HN 0.480 nan 8.210 nan 0.000 0.413 202 D N 0.571 120.950 120.400 -0.034 0.000 2.178 202 D HA -0.164 4.391 4.640 -0.142 0.000 0.202 202 D C 1.795 177.996 176.300 -0.165 0.000 0.974 202 D CA 1.035 54.993 54.000 -0.070 0.000 0.841 202 D CB -0.332 40.426 40.800 -0.070 0.000 0.953 202 D HN 0.375 nan 8.370 nan 0.000 0.478 203 D N -0.279 119.923 120.400 -0.329 0.000 2.117 203 D HA -0.160 4.396 4.640 -0.142 0.000 0.197 203 D C 1.971 177.839 176.300 -0.721 0.000 0.987 203 D CA 0.785 54.329 54.000 -0.759 0.000 0.829 203 D CB -0.303 39.619 40.800 -1.464 0.000 0.961 203 D HN 0.359 nan 8.370 nan 0.000 0.460 204 Y N 1.135 121.252 120.300 -0.305 0.000 2.165 204 Y HA -0.107 4.357 4.550 -0.142 0.000 0.286 204 Y C 2.540 178.415 175.900 -0.042 0.000 1.155 204 Y CA 0.647 58.741 58.100 -0.010 0.000 1.164 204 Y CB -0.372 38.160 38.460 0.121 0.000 0.978 204 Y HN -0.082 nan 8.280 nan 0.000 0.513 205 L N -0.240 121.038 121.223 0.092 0.000 2.465 205 L HA -0.118 4.137 4.340 -0.142 0.000 0.224 205 L C 1.769 178.637 176.870 -0.003 0.000 1.145 205 L CA 0.829 55.699 54.840 0.050 0.000 0.834 205 L CB -0.336 41.748 42.059 0.042 0.000 0.944 205 L HN 0.290 nan 8.230 nan 0.000 0.451 206 E N 0.026 120.190 120.200 -0.060 0.000 2.347 206 E HA -0.126 4.139 4.350 -0.142 0.000 0.196 206 E C 1.939 178.515 176.600 -0.039 0.000 1.008 206 E CA 0.624 56.983 56.400 -0.068 0.000 0.852 206 E CB 0.230 29.855 29.700 -0.125 0.000 0.783 206 E HN 0.467 nan 8.360 nan 0.000 0.505 207 R N -0.203 120.288 120.500 -0.014 0.000 2.225 207 R HA 0.107 4.362 4.340 -0.142 0.000 0.194 207 R C 0.711 177.028 176.300 0.028 0.000 0.949 207 R CA 0.213 56.314 56.100 0.003 0.000 1.088 207 R CB 0.887 31.205 30.300 0.030 0.000 1.106 207 R HN -0.007 nan 8.270 nan 0.000 0.566 208 V N -1.483 118.467 119.914 0.059 0.000 2.994 208 V HA 0.378 4.413 4.120 -0.142 0.000 0.318 208 V C -0.045 176.052 176.094 0.006 0.000 1.085 208 V CA -0.772 61.555 62.300 0.045 0.000 0.998 208 V CB 2.205 34.073 31.823 0.076 0.000 1.063 208 V HN -0.070 nan 8.190 nan 0.000 0.447 209 D N 1.510 121.870 120.400 -0.067 0.000 2.240 209 D HA 0.333 4.888 4.640 -0.142 0.000 0.206 209 D C 0.694 176.959 176.300 -0.058 0.000 0.963 209 D CA 1.769 55.712 54.000 -0.094 0.000 0.863 209 D CB 0.758 41.427 40.800 -0.219 0.000 0.973 209 D HN 0.971 nan 8.370 nan 0.000 0.501 210 A N 0.594 123.368 122.820 -0.076 0.000 2.459 210 A HA 0.514 4.749 4.320 -0.142 0.000 0.296 210 A C -1.651 175.902 177.584 -0.052 0.000 1.039 210 A CA -0.637 51.401 52.037 0.000 0.000 0.698 210 A CB 1.515 20.579 19.000 0.107 0.000 1.261 210 A HN 0.070 nan 8.150 nan 0.000 0.405 211 L N 3.070 124.276 121.223 -0.027 0.000 2.305 211 L HA 0.834 5.089 4.340 -0.142 0.000 0.284 211 L C -1.469 175.319 176.870 -0.137 0.000 1.013 211 L CA -0.318 54.459 54.840 -0.106 0.000 0.819 211 L CB 0.861 42.869 42.059 -0.085 0.000 1.227 211 L HN 0.498 nan 8.230 nan 0.000 0.417 212 I N 6.169 126.549 120.570 -0.317 0.000 2.382 212 I HA 0.388 4.473 4.170 -0.142 0.000 0.285 212 I C -0.636 175.337 176.117 -0.240 0.000 1.007 212 I CA -0.379 60.735 61.300 -0.310 0.000 1.142 212 I CB 1.803 39.453 38.000 -0.583 0.000 1.289 212 I HN 0.257 nan 8.210 nan 0.000 0.453 213 V N 5.221 124.998 119.914 -0.229 0.000 2.350 213 V HA 0.436 4.471 4.120 -0.142 0.000 0.276 213 V C 0.363 176.331 176.094 -0.209 0.000 1.028 213 V CA -0.568 61.576 62.300 -0.260 0.000 0.860 213 V CB 1.358 32.936 31.823 -0.408 0.000 0.990 213 V HN 0.821 nan 8.190 nan 0.000 0.453 214 T N 1.829 116.257 114.554 -0.209 0.000 2.837 214 T HA 0.544 4.809 4.350 -0.142 0.000 0.285 214 T C 0.069 174.674 174.700 -0.158 0.000 0.984 214 T CA -0.836 61.105 62.100 -0.265 0.000 1.049 214 T CB 1.626 70.251 68.868 -0.404 0.000 0.947 214 T HN 0.657 nan 8.240 nan 0.000 0.472 215 K N 1.693 122.012 120.400 -0.136 0.000 2.592 215 K HA 0.406 4.641 4.320 -0.142 0.000 0.203 215 K C 1.483 178.043 176.600 -0.066 0.000 1.070 215 K CA -0.355 55.888 56.287 -0.074 0.000 1.062 215 K CB 0.486 32.955 32.500 -0.052 0.000 0.814 215 K HN 0.957 nan 8.250 nan 0.000 0.502 216 G N 2.346 111.092 108.800 -0.090 0.000 2.686 216 G HA2 -0.483 3.392 3.960 -0.142 0.000 0.329 216 G HA3 -0.483 3.392 3.960 -0.142 0.000 0.329 216 G C 1.155 176.027 174.900 -0.047 0.000 1.187 216 G CA 1.235 46.296 45.100 -0.065 0.000 0.965 216 G HN 0.404 nan 8.290 nan 0.000 0.549 217 S N 0.341 116.018 115.700 -0.038 0.000 2.481 217 S HA 0.138 4.523 4.470 -0.142 0.000 0.231 217 S C 1.630 176.210 174.600 -0.033 0.000 0.996 217 S CA 1.675 59.853 58.200 -0.036 0.000 0.942 217 S CB 0.056 63.236 63.200 -0.033 0.000 0.768 217 S HN 0.695 nan 8.310 nan 0.000 0.520 218 K N 1.537 121.918 120.400 -0.031 0.000 2.410 218 K HA 0.384 4.619 4.320 -0.142 0.000 0.200 218 K C 1.174 177.756 176.600 -0.029 0.000 1.023 218 K CA 0.225 56.496 56.287 -0.026 0.000 1.149 218 K CB 0.110 32.598 32.500 -0.020 0.000 0.859 218 K HN 0.505 nan 8.250 nan 0.000 0.514 219 G N 1.501 110.282 108.800 -0.032 0.000 2.499 219 G HA2 -0.262 3.613 3.960 -0.142 0.000 0.232 219 G HA3 -0.262 3.613 3.960 -0.142 0.000 0.232 219 G C -0.481 174.389 174.900 -0.051 0.000 1.251 219 G CA -0.289 44.800 45.100 -0.019 0.000 0.917 219 G HN 0.384 nan 8.290 nan 0.000 0.580 220 S N -2.418 113.264 115.700 -0.031 0.000 2.625 220 S HA 0.809 5.194 4.470 -0.142 0.000 0.271 220 S C -1.102 173.456 174.600 -0.070 0.000 1.161 220 S CA 0.139 58.293 58.200 -0.076 0.000 0.820 220 S CB 1.928 65.071 63.200 -0.096 0.000 1.137 220 S HN 2.318 nan 8.310 nan 0.000 0.470 221 V N 1.227 121.057 119.914 -0.140 0.000 2.760 221 V HA 0.663 4.698 4.120 -0.142 0.000 0.309 221 V C -1.689 174.217 176.094 -0.313 0.000 1.077 221 V CA -0.984 61.156 62.300 -0.267 0.000 0.910 221 V CB 1.419 32.990 31.823 -0.420 0.000 1.008 221 V HN 0.933 nan 8.190 nan 0.000 0.424 222 I N 7.196 127.594 120.570 -0.287 0.000 2.354 222 I HA 0.464 4.549 4.170 -0.142 0.000 0.292 222 I C -1.255 174.673 176.117 -0.315 0.000 0.989 222 I CA -0.465 60.729 61.300 -0.177 0.000 1.188 222 I CB 1.488 39.523 38.000 0.060 0.000 1.342 222 I HN 0.553 nan 8.210 nan 0.000 0.457 223 Y N 4.196 124.470 120.300 -0.044 0.000 2.335 223 Y HA 0.513 4.978 4.550 -0.142 0.000 0.338 223 Y C 0.750 176.648 175.900 -0.002 0.000 0.977 223 Y CA -0.644 57.439 58.100 -0.028 0.000 1.114 223 Y CB 1.939 40.363 38.460 -0.059 0.000 1.182 223 Y HN 0.570 nan 8.280 nan 0.000 0.463 224 T N -1.830 112.819 114.554 0.158 0.000 2.883 224 T HA 0.397 4.662 4.350 -0.142 0.000 0.284 224 T C 0.794 175.554 174.700 0.100 0.000 1.041 224 T CA -1.062 61.105 62.100 0.112 0.000 1.007 224 T CB 1.689 70.612 68.868 0.091 0.000 1.220 224 T HN 0.560 nan 8.240 nan 0.000 0.552 225 K N 0.173 120.613 120.400 0.067 0.000 2.103 225 K HA -0.098 4.137 4.320 -0.142 0.000 0.207 225 K C 1.484 178.115 176.600 0.052 0.000 1.048 225 K CA 1.797 58.114 56.287 0.050 0.000 0.930 225 K CB -0.112 32.407 32.500 0.032 0.000 0.716 225 K HN 0.573 nan 8.250 nan 0.000 0.444 226 D N -0.118 120.314 120.400 0.053 0.000 2.305 226 D HA 0.023 4.578 4.640 -0.142 0.000 0.206 226 D C 0.377 176.708 176.300 0.051 0.000 0.974 226 D CA 0.761 54.789 54.000 0.046 0.000 0.871 226 D CB 0.554 41.379 40.800 0.042 0.000 0.947 226 D HN 0.046 nan 8.370 nan 0.000 0.516 227 K N 0.344 120.782 120.400 0.064 0.000 2.551 227 K HA 0.250 4.485 4.320 -0.142 0.000 0.269 227 K C -1.420 175.215 176.600 0.057 0.000 0.949 227 K CA -0.653 55.666 56.287 0.054 0.000 0.849 227 K CB 3.055 35.581 32.500 0.042 0.000 1.411 227 K HN -0.242 nan 8.250 nan 0.000 0.432 228 K N 4.369 124.782 120.400 0.022 0.000 2.358 228 K HA 0.430 4.665 4.320 -0.142 0.000 0.260 228 K C -1.211 175.323 176.600 -0.111 0.000 0.956 228 K CA -0.503 55.735 56.287 -0.081 0.000 0.834 228 K CB 0.767 33.252 32.500 -0.026 0.000 1.102 228 K HN 0.479 nan 8.250 nan 0.000 0.431 229 I N 4.103 124.576 120.570 -0.161 0.000 2.355 229 I HA 0.210 4.295 4.170 -0.142 0.000 0.288 229 I C -0.074 175.975 176.117 -0.115 0.000 0.999 229 I CA -0.772 60.475 61.300 -0.088 0.000 1.163 229 I CB 1.671 39.656 38.000 -0.024 0.000 1.316 229 I HN 0.461 nan 8.210 nan 0.000 0.454 230 E N 6.841 126.994 120.200 -0.077 0.000 2.200 230 E HA 0.402 4.667 4.350 -0.142 0.000 0.283 230 E C -0.672 175.916 176.600 -0.020 0.000 1.015 230 E CA -0.546 55.815 56.400 -0.064 0.000 0.819 230 E CB 2.275 31.945 29.700 -0.050 0.000 1.081 230 E HN 0.348 nan 8.360 nan 0.000 0.397 231 I N 4.963 125.534 120.570 0.002 0.000 2.362 231 I HA 0.282 4.367 4.170 -0.142 0.000 0.289 231 I C -2.244 173.893 176.117 0.033 0.000 0.994 231 I CA -2.821 58.504 61.300 0.042 0.000 1.158 231 I CB 1.000 39.073 38.000 0.123 0.000 1.315 231 I HN 0.095 nan 8.210 nan 0.000 0.451 232 P HA 0.143 nan 4.420 nan 0.000 0.274 232 P C -0.204 177.103 177.300 0.012 0.000 1.246 232 P CA -0.468 62.635 63.100 0.006 0.000 0.795 232 P CB 0.704 32.402 31.700 -0.004 0.000 1.006 233 C N 2.843 122.137 119.300 -0.010 0.000 2.644 233 C HA 0.295 4.670 4.460 -0.142 0.000 0.417 233 C C 0.161 175.108 174.990 -0.073 0.000 1.304 233 C CA -0.364 58.639 59.018 -0.025 0.000 2.035 233 C CB -1.541 26.174 27.740 -0.040 0.000 2.673 233 C HN 0.316 nan 8.230 nan 0.000 0.602 234 I N 6.070 126.579 120.570 -0.102 0.000 2.321 234 I HA 0.254 4.339 4.170 -0.142 0.000 0.291 234 I C 0.512 176.435 176.117 -0.323 0.000 0.998 234 I CA -0.118 61.048 61.300 -0.223 0.000 1.227 234 I CB 1.034 38.934 38.000 -0.167 0.000 1.368 234 I HN 0.711 nan 8.210 nan 0.000 0.466 235 K N 4.726 124.826 120.400 -0.500 0.000 2.447 235 K HA 0.305 4.540 4.320 -0.142 0.000 0.281 235 K C 0.292 176.667 176.600 -0.375 0.000 1.031 235 K CA -0.126 55.924 56.287 -0.395 0.000 1.019 235 K CB 0.848 33.135 32.500 -0.355 0.000 0.918 235 K HN 0.732 nan 8.250 nan 0.000 0.476 236 A N 2.615 125.295 122.820 -0.233 0.000 2.240 236 A HA 0.438 4.673 4.320 -0.142 0.000 0.292 236 A C 1.348 178.846 177.584 -0.143 0.000 1.121 236 A CA 0.105 52.017 52.037 -0.208 0.000 0.851 236 A CB 0.419 19.324 19.000 -0.158 0.000 1.167 236 A HN 0.811 nan 8.150 nan 0.000 0.503 237 G N -1.098 107.629 108.800 -0.122 0.000 2.404 237 G HA2 0.236 4.112 3.960 -0.142 0.000 0.213 237 G HA3 0.236 4.112 3.960 -0.142 0.000 0.213 237 G C 0.538 175.407 174.900 -0.052 0.000 1.189 237 G CA 1.255 46.313 45.100 -0.071 0.000 0.796 237 G HN 0.835 nan 8.290 nan 0.000 0.532 238 K N -0.339 120.031 120.400 -0.051 0.000 2.582 238 K HA 0.343 4.578 4.320 -0.142 0.000 0.259 238 K C -1.539 175.039 176.600 -0.037 0.000 0.973 238 K CA -0.620 55.645 56.287 -0.038 0.000 0.880 238 K CB 1.880 34.365 32.500 -0.025 0.000 1.310 238 K HN -0.086 nan 8.250 nan 0.000 0.443 239 V N 7.003 126.894 119.914 -0.038 0.000 2.397 239 V HA 0.103 4.138 4.120 -0.142 0.000 0.262 239 V C 1.253 177.329 176.094 -0.030 0.000 1.047 239 V CA 0.169 62.447 62.300 -0.036 0.000 1.003 239 V CB 0.250 32.051 31.823 -0.036 0.000 1.037 239 V HN 0.767 nan 8.190 nan 0.000 0.480 240 I N 1.961 122.512 120.570 -0.032 0.000 2.810 240 I HA 0.215 4.301 4.170 -0.142 0.000 0.262 240 I C 0.428 176.517 176.117 -0.046 0.000 1.131 240 I CA 0.736 62.016 61.300 -0.033 0.000 1.453 240 I CB 0.367 38.348 38.000 -0.032 0.000 1.161 240 I HN 0.586 nan 8.210 nan 0.000 0.444 241 D N 0.971 121.338 120.400 -0.055 0.000 2.616 241 D HA 0.190 4.745 4.640 -0.142 0.000 0.238 241 D C -2.186 174.080 176.300 -0.057 0.000 1.354 241 D CA -1.697 52.260 54.000 -0.071 0.000 0.970 241 D CB 2.016 42.742 40.800 -0.125 0.000 1.369 241 D HN -0.138 nan 8.370 nan 0.000 0.585 242 P HA 0.040 nan 4.420 nan 0.000 0.249 242 P C 0.939 178.220 177.300 -0.031 0.000 1.229 242 P CA 0.239 63.319 63.100 -0.033 0.000 0.788 242 P CB 0.385 32.068 31.700 -0.028 0.000 1.072 243 T N -0.254 114.275 114.554 -0.043 0.000 2.746 243 T HA -0.069 4.196 4.350 -0.142 0.000 0.267 243 T C 2.024 176.711 174.700 -0.022 0.000 1.039 243 T CA 1.868 63.947 62.100 -0.036 0.000 1.142 243 T CB -0.893 67.943 68.868 -0.053 0.000 0.866 243 T HN 0.215 nan 8.240 nan 0.000 0.444 244 G N 0.354 109.140 108.800 -0.024 0.000 2.920 244 G HA2 0.295 4.170 3.960 -0.142 0.000 0.208 244 G HA3 0.295 4.170 3.960 -0.142 0.000 0.208 244 G C 1.615 176.526 174.900 0.017 0.000 1.159 244 G CA 0.587 45.687 45.100 0.001 0.000 0.784 244 G HN 0.539 nan 8.290 nan 0.000 0.535 245 A N 1.172 123.998 122.820 0.011 0.000 1.877 245 A HA 0.127 4.362 4.320 -0.142 0.000 0.216 245 A C 2.656 180.265 177.584 0.041 0.000 1.186 245 A CA 2.069 54.123 52.037 0.028 0.000 0.620 245 A CB -1.021 17.985 19.000 0.011 0.000 0.822 245 A HN 0.435 nan 8.150 nan 0.000 0.443 246 G N -0.129 108.676 108.800 0.008 0.000 2.459 246 G HA2 -0.270 3.605 3.960 -0.142 0.000 0.217 246 G HA3 -0.270 3.605 3.960 -0.142 0.000 0.217 246 G C 1.160 176.059 174.900 -0.002 0.000 1.183 246 G CA 1.237 46.330 45.100 -0.013 0.000 0.776 246 G HN 0.473 nan 8.290 nan 0.000 0.552 247 D N 0.687 121.088 120.400 0.000 0.000 2.144 247 D HA -0.125 4.430 4.640 -0.142 0.000 0.199 247 D C 2.961 179.255 176.300 -0.010 0.000 0.984 247 D CA 1.570 55.564 54.000 -0.010 0.000 0.834 247 D CB -0.315 40.501 40.800 0.027 0.000 0.955 247 D HN 0.481 nan 8.370 nan 0.000 0.465 248 S N -0.352 115.369 115.700 0.034 0.000 2.402 248 S HA -0.198 4.187 4.470 -0.142 0.000 0.229 248 S C 2.168 176.803 174.600 0.059 0.000 1.021 248 S CA 0.419 58.647 58.200 0.046 0.000 0.974 248 S CB -0.788 62.453 63.200 0.068 0.000 0.800 248 S HN 0.374 nan 8.310 nan 0.000 0.484 249 Y N 2.453 122.729 120.300 -0.040 0.000 2.145 249 Y HA -0.071 4.394 4.550 -0.141 0.000 0.286 249 Y C 2.558 178.416 175.900 -0.070 0.000 1.145 249 Y CA 1.728 59.817 58.100 -0.019 0.000 1.148 249 Y CB -0.209 38.240 38.460 -0.019 0.000 0.981 249 Y HN 0.146 nan 8.280 nan 0.000 0.507 250 R N 0.202 120.688 120.500 -0.022 0.000 2.081 250 R HA -0.141 4.114 4.340 -0.142 0.000 0.235 250 R C 2.575 178.707 176.300 -0.280 0.000 1.131 250 R CA 1.310 57.161 56.100 -0.415 0.000 0.960 250 R CB -0.771 29.073 30.300 -0.760 0.000 0.856 250 R HN 0.455 nan 8.270 nan 0.000 0.436 251 A N 0.462 123.179 122.820 -0.172 0.000 1.883 251 A HA -0.123 4.112 4.320 -0.142 0.000 0.217 251 A C 2.401 179.971 177.584 -0.022 0.000 1.186 251 A CA 1.932 53.914 52.037 -0.091 0.000 0.624 251 A CB -1.365 17.616 19.000 -0.032 0.000 0.822 251 A HN 0.475 nan 8.150 nan 0.000 0.444 252 G N -1.679 107.108 108.800 -0.021 0.000 2.404 252 G HA2 -0.183 3.692 3.960 -0.142 0.000 0.215 252 G HA3 -0.183 3.692 3.960 -0.142 0.000 0.215 252 G C 1.504 176.417 174.900 0.021 0.000 1.174 252 G CA 1.021 46.123 45.100 0.003 0.000 0.780 252 G HN 0.477 nan 8.290 nan 0.000 0.537 253 F N 1.016 120.850 119.950 -0.193 0.000 2.075 253 F HA -0.010 4.433 4.527 -0.141 0.000 0.297 253 F C 2.503 178.292 175.800 -0.019 0.000 1.113 253 F CA 1.319 59.251 58.000 -0.114 0.000 1.218 253 F CB -0.039 38.928 39.000 -0.055 0.000 0.984 253 F HN 0.024 nan 8.300 nan 0.000 0.472 254 L N -0.951 120.407 121.223 0.225 0.000 2.156 254 L HA -0.184 4.071 4.340 -0.142 0.000 0.208 254 L C 2.463 179.391 176.870 0.097 0.000 1.095 254 L CA 1.075 55.977 54.840 0.102 0.000 0.770 254 L CB -0.819 41.216 42.059 -0.039 0.000 0.914 254 L HN 0.071 nan 8.230 nan 0.000 0.439 255 S N 0.201 115.950 115.700 0.081 0.000 2.356 255 S HA -0.162 4.223 4.470 -0.142 0.000 0.223 255 S C 2.242 176.895 174.600 0.089 0.000 1.032 255 S CA 1.248 59.494 58.200 0.076 0.000 1.005 255 S CB -0.285 62.983 63.200 0.113 0.000 0.867 255 S HN 0.492 nan 8.310 nan 0.000 0.449 256 A N 0.358 123.288 122.820 0.184 0.000 1.933 256 A HA -0.134 4.101 4.320 -0.142 0.000 0.218 256 A C 1.944 179.640 177.584 0.187 0.000 1.175 256 A CA 1.557 53.766 52.037 0.287 0.000 0.628 256 A CB -0.925 18.192 19.000 0.196 0.000 0.814 256 A HN 0.583 nan 8.150 nan 0.000 0.444 257 Y N 0.422 120.708 120.300 -0.023 0.000 2.145 257 Y HA -0.180 4.285 4.550 -0.141 0.000 0.286 257 Y C 2.404 178.301 175.900 -0.005 0.000 1.145 257 Y CA 2.040 60.126 58.100 -0.023 0.000 1.148 257 Y CB -0.239 38.185 38.460 -0.059 0.000 0.981 257 Y HN 0.071 nan 8.280 nan 0.000 0.507 258 V N 0.538 120.510 119.914 0.098 0.000 2.490 258 V HA -0.297 3.738 4.120 -0.142 0.000 0.250 258 V C 1.949 177.958 176.094 -0.142 0.000 1.061 258 V CA 2.168 64.471 62.300 0.005 0.000 1.064 258 V CB -0.511 31.337 31.823 0.042 0.000 0.670 258 V HN 0.332 nan 8.190 nan 0.000 0.461 259 K N -0.162 120.133 120.400 -0.175 0.000 2.486 259 K HA 0.176 4.411 4.320 -0.142 0.000 0.194 259 K C 1.322 177.609 176.600 -0.522 0.000 1.033 259 K CA 0.679 56.775 56.287 -0.318 0.000 1.004 259 K CB 0.127 32.430 32.500 -0.328 0.000 0.798 259 K HN 0.578 nan 8.250 nan 0.000 0.495 260 G N 0.646 109.172 108.800 -0.455 0.000 2.131 260 G HA2 -0.250 3.625 3.960 -0.142 0.000 0.201 260 G HA3 -0.250 3.625 3.960 -0.142 0.000 0.201 260 G C -0.403 174.202 174.900 -0.493 0.000 1.000 260 G CA -0.446 44.361 45.100 -0.488 0.000 0.680 260 G HN 0.215 nan 8.290 nan 0.000 0.514 261 Y N 1.215 121.416 120.300 -0.166 0.000 2.374 261 Y HA 0.481 4.946 4.550 -0.141 0.000 0.322 261 Y C 1.104 176.942 175.900 -0.104 0.000 1.275 261 Y CA -0.284 57.759 58.100 -0.094 0.000 1.307 261 Y CB 0.651 39.093 38.460 -0.029 0.000 1.282 261 Y HN 0.316 nan 8.280 nan 0.000 0.509 262 D N 0.211 120.686 120.400 0.125 0.000 2.360 262 D HA -0.013 4.542 4.640 -0.142 0.000 0.242 262 D C 0.704 177.044 176.300 0.068 0.000 1.184 262 D CA -0.140 53.908 54.000 0.079 0.000 0.930 262 D CB 0.753 41.594 40.800 0.068 0.000 1.161 262 D HN 0.590 nan 8.370 nan 0.000 0.447 263 L N -0.331 120.952 121.223 0.100 0.000 2.131 263 L HA -0.137 4.118 4.340 -0.142 0.000 0.210 263 L C 2.533 179.406 176.870 0.005 0.000 1.092 263 L CA 1.379 56.266 54.840 0.078 0.000 0.759 263 L CB -0.524 41.669 42.059 0.223 0.000 0.903 263 L HN 0.627 nan 8.230 nan 0.000 0.435 264 E N 0.945 121.164 120.200 0.032 0.000 2.051 264 E HA -0.306 3.959 4.350 -0.142 0.000 0.192 264 E C 2.219 178.797 176.600 -0.036 0.000 0.991 264 E CA 1.570 57.980 56.400 0.016 0.000 0.799 264 E CB 0.064 29.775 29.700 0.018 0.000 0.748 264 E HN 0.283 nan 8.360 nan 0.000 0.449 265 K N -0.108 120.263 120.400 -0.049 0.000 2.097 265 K HA -0.138 4.097 4.320 -0.142 0.000 0.206 265 K C 2.086 178.575 176.600 -0.186 0.000 1.049 265 K CA 1.483 57.704 56.287 -0.109 0.000 0.933 265 K CB -0.193 32.248 32.500 -0.098 0.000 0.717 265 K HN 0.246 nan 8.250 nan 0.000 0.442 266 C N 0.056 119.204 119.300 -0.253 0.000 2.413 266 C HA -0.068 4.307 4.460 -0.142 0.000 0.276 266 C C 2.677 177.356 174.990 -0.519 0.000 1.248 266 C CA 1.091 59.779 59.018 -0.550 0.000 1.742 266 C CB -1.376 25.680 27.740 -1.140 0.000 2.017 266 C HN 0.778 nan 8.230 nan 0.000 0.481 267 G N 0.284 108.935 108.800 -0.247 0.000 2.418 267 G HA2 -0.163 3.712 3.960 -0.142 0.000 0.217 267 G HA3 -0.163 3.712 3.960 -0.142 0.000 0.217 267 G C 1.555 176.436 174.900 -0.032 0.000 1.158 267 G CA 0.649 45.807 45.100 0.098 0.000 0.771 267 G HN 0.534 nan 8.290 nan 0.000 0.545 268 L N 0.374 121.555 121.223 -0.070 0.000 2.093 268 L HA -0.022 4.233 4.340 -0.142 0.000 0.208 268 L C 2.792 179.578 176.870 -0.139 0.000 1.085 268 L CA 0.381 55.174 54.840 -0.078 0.000 0.755 268 L CB -0.302 41.705 42.059 -0.087 0.000 0.904 268 L HN 0.119 nan 8.230 nan 0.000 0.435 269 I N 0.133 120.580 120.570 -0.206 0.000 2.252 269 I HA -0.178 3.908 4.170 -0.142 0.000 0.245 269 I C 2.657 178.648 176.117 -0.211 0.000 1.102 269 I CA 1.656 62.815 61.300 -0.236 0.000 1.385 269 I CB -1.746 36.111 38.000 -0.238 0.000 1.064 269 I HN 0.264 nan 8.210 nan 0.000 0.414 270 G N 0.881 109.483 108.800 -0.329 0.000 2.446 270 G HA2 -0.255 3.621 3.960 -0.142 0.000 0.217 270 G HA3 -0.255 3.621 3.960 -0.142 0.000 0.217 270 G C 1.883 176.598 174.900 -0.308 0.000 1.168 270 G CA 1.144 45.886 45.100 -0.596 0.000 0.771 270 G HN 0.488 nan 8.290 nan 0.000 0.551 271 A N 1.146 123.889 122.820 -0.128 0.000 1.877 271 A HA 0.230 4.465 4.320 -0.142 0.000 0.216 271 A C 2.839 180.443 177.584 0.034 0.000 1.186 271 A CA 2.471 54.581 52.037 0.121 0.000 0.620 271 A CB -0.865 18.207 19.000 0.121 0.000 0.822 271 A HN 0.867 nan 8.150 nan 0.000 0.443 272 A N -1.085 121.722 122.820 -0.021 0.000 1.898 272 A HA -0.060 4.175 4.320 -0.142 0.000 0.216 272 A C 2.298 179.945 177.584 0.105 0.000 1.181 272 A CA 2.250 54.286 52.037 -0.002 0.000 0.620 272 A CB -1.246 17.737 19.000 -0.029 0.000 0.819 272 A HN 0.443 nan 8.150 nan 0.000 0.442 273 T N 0.467 115.067 114.554 0.077 0.000 2.708 273 T HA -0.046 4.220 4.350 -0.142 0.000 0.266 273 T C 2.207 177.009 174.700 0.170 0.000 1.037 273 T CA 1.602 63.787 62.100 0.142 0.000 1.146 273 T CB -0.480 68.410 68.868 0.038 0.000 0.865 273 T HN 0.596 nan 8.240 nan 0.000 0.435 274 A N 1.891 124.781 122.820 0.117 0.000 1.972 274 A HA -0.108 4.127 4.320 -0.142 0.000 0.219 274 A C 2.550 180.171 177.584 0.061 0.000 1.169 274 A CA 2.047 54.150 52.037 0.109 0.000 0.635 274 A CB -0.849 18.242 19.000 0.152 0.000 0.810 274 A HN 0.612 nan 8.150 nan 0.000 0.446 275 S N -1.386 114.320 115.700 0.011 0.000 2.447 275 S HA -0.066 4.319 4.470 -0.142 0.000 0.233 275 S C 1.646 176.144 174.600 -0.169 0.000 1.006 275 S CA 1.163 59.292 58.200 -0.118 0.000 0.957 275 S CB -0.688 62.374 63.200 -0.229 0.000 0.773 275 S HN 0.427 nan 8.310 nan 0.000 0.507 276 F N 1.340 121.277 119.950 -0.020 0.000 2.219 276 F HA 0.141 4.583 4.527 -0.142 0.000 0.294 276 F C 2.549 178.342 175.800 -0.011 0.000 1.086 276 F CA 0.702 58.693 58.000 -0.015 0.000 1.330 276 F CB -0.333 38.660 39.000 -0.013 0.000 1.047 276 F HN 0.063 nan 8.300 nan 0.000 0.495 277 V N 0.234 120.258 119.914 0.183 0.000 2.427 277 V HA -0.221 3.814 4.120 -0.142 0.000 0.248 277 V C 2.359 178.477 176.094 0.041 0.000 1.051 277 V CA 1.599 63.959 62.300 0.100 0.000 1.048 277 V CB -0.789 31.081 31.823 0.078 0.000 0.666 277 V HN 0.352 nan 8.190 nan 0.000 0.456 278 V N -1.383 118.544 119.914 0.021 0.000 3.241 278 V HA -0.119 3.916 4.120 -0.142 0.000 0.269 278 V C 1.790 177.873 176.094 -0.019 0.000 1.151 278 V CA 1.593 63.886 62.300 -0.012 0.000 1.158 278 V CB -1.005 30.803 31.823 -0.025 0.000 0.764 278 V HN 0.653 nan 8.190 nan 0.000 0.508 279 E N 0.999 121.198 120.200 -0.001 0.000 2.481 279 E HA 0.471 4.736 4.350 -0.142 0.000 0.195 279 E C 0.822 177.422 176.600 0.000 0.000 1.047 279 E CA 0.606 57.004 56.400 -0.003 0.000 0.867 279 E CB 0.318 30.025 29.700 0.012 0.000 0.858 279 E HN 0.823 nan 8.360 nan 0.000 0.513 280 A N 1.008 123.823 122.820 -0.009 0.000 2.594 280 A HA 0.451 4.686 4.320 -0.142 0.000 0.291 280 A C -1.114 176.417 177.584 -0.088 0.000 1.105 280 A CA -0.850 51.171 52.037 -0.026 0.000 0.694 280 A CB 1.300 20.302 19.000 0.004 0.000 1.291 280 A HN -0.084 nan 8.150 nan 0.000 0.410 281 K N 0.546 120.866 120.400 -0.133 0.000 2.298 281 K HA 0.516 4.751 4.320 -0.142 0.000 0.280 281 K C 0.304 176.569 176.600 -0.558 0.000 1.032 281 K CA 0.892 56.984 56.287 -0.325 0.000 0.958 281 K CB 0.906 33.230 32.500 -0.294 0.000 0.978 281 K HN 1.803 nan 8.250 nan 0.000 0.472 282 G N 1.140 109.498 108.800 -0.736 0.000 2.784 282 G HA2 -0.181 3.694 3.960 -0.142 0.000 0.686 282 G HA3 -0.181 3.694 3.960 -0.142 0.000 0.686 282 G C 0.410 175.180 174.900 -0.217 0.000 1.156 282 G CA -0.968 43.755 45.100 -0.628 0.000 0.757 282 G HN 0.704 nan 8.290 nan 0.000 0.642 283 C N 0.314 119.548 119.300 -0.110 0.000 2.481 283 C HA 0.117 4.492 4.460 -0.142 0.000 0.275 283 C C 2.278 177.296 174.990 0.046 0.000 1.419 283 C CA 1.455 60.464 59.018 -0.015 0.000 1.773 283 C CB -0.722 27.032 27.740 0.025 0.000 1.862 283 C HN 0.750 nan 8.230 nan 0.000 0.530 284 Q N -0.199 119.647 119.800 0.076 0.000 2.189 284 Q HA -0.004 4.251 4.340 -0.142 0.000 0.223 284 Q C 1.961 178.045 176.000 0.140 0.000 0.828 284 Q CA 0.778 56.669 55.803 0.147 0.000 0.967 284 Q CB 0.100 28.996 28.738 0.263 0.000 1.139 284 Q HN 0.805 nan 8.270 nan 0.000 0.497 285 T N -0.984 113.622 114.554 0.086 0.000 2.821 285 T HA -0.121 4.144 4.350 -0.142 0.000 0.267 285 T C 1.256 176.004 174.700 0.080 0.000 1.046 285 T CA 1.060 63.214 62.100 0.089 0.000 1.139 285 T CB -0.105 68.797 68.868 0.057 0.000 0.871 285 T HN 0.142 nan 8.240 nan 0.000 0.454 286 N N 0.456 119.197 118.700 0.068 0.000 2.467 286 N HA 0.269 4.924 4.740 -0.142 0.000 0.278 286 N C -0.790 174.760 175.510 0.067 0.000 1.306 286 N CA -0.232 52.864 53.050 0.076 0.000 0.905 286 N CB 0.120 38.667 38.487 0.100 0.000 1.236 286 N HN 0.367 nan 8.380 nan 0.000 0.509 287 L N 2.774 124.025 121.223 0.046 0.000 2.410 287 L HA 0.263 4.518 4.340 -0.142 0.000 0.273 287 L C -1.795 175.022 176.870 -0.088 0.000 1.144 287 L CA -1.148 53.700 54.840 0.013 0.000 0.863 287 L CB 0.510 42.595 42.059 0.043 0.000 1.140 287 L HN 0.119 nan 8.230 nan 0.000 0.463 288 P HA 0.212 nan 4.420 nan 0.000 0.281 288 P C -0.578 176.575 177.300 -0.245 0.000 1.264 288 P CA -0.562 62.264 63.100 -0.457 0.000 0.824 288 P CB 1.093 32.165 31.700 -1.046 0.000 1.092 289 T N -2.722 111.694 114.554 -0.230 0.000 2.816 289 T HA 0.041 4.306 4.350 -0.142 0.000 0.282 289 T C 1.157 175.830 174.700 -0.045 0.000 0.993 289 T CA -0.664 61.391 62.100 -0.075 0.000 0.994 289 T CB 0.382 69.224 68.868 -0.044 0.000 1.025 289 T HN 0.555 nan 8.240 nan 0.000 0.529 290 W N 1.136 122.380 121.300 -0.093 0.000 2.333 290 W HA -0.173 4.402 4.660 -0.142 0.000 0.316 290 W C 1.089 177.571 176.519 -0.061 0.000 1.215 290 W CA 1.922 59.227 57.345 -0.067 0.000 1.278 290 W CB -0.443 28.997 29.460 -0.033 0.000 1.154 290 W HN 0.717 nan 8.180 nan 0.000 0.486 291 D N 0.317 120.737 120.400 0.034 0.000 2.178 291 D HA -0.171 4.384 4.640 -0.142 0.000 0.201 291 D C 2.081 178.300 176.300 -0.136 0.000 0.980 291 D CA 1.313 55.281 54.000 -0.053 0.000 0.842 291 D CB -0.339 40.489 40.800 0.047 0.000 0.948 291 D HN 0.114 nan 8.370 nan 0.000 0.472 292 K N 0.447 120.759 120.400 -0.147 0.000 2.097 292 K HA -0.022 4.213 4.320 -0.142 0.000 0.205 292 K C 2.180 178.727 176.600 -0.088 0.000 1.050 292 K CA 0.264 56.466 56.287 -0.141 0.000 0.938 292 K CB -0.383 31.936 32.500 -0.302 0.000 0.718 292 K HN 0.110 nan 8.250 nan 0.000 0.442 293 V N 1.115 120.892 119.914 -0.229 0.000 2.358 293 V HA -0.178 3.857 4.120 -0.142 0.000 0.246 293 V C 2.465 178.411 176.094 -0.247 0.000 1.047 293 V CA 1.197 63.411 62.300 -0.143 0.000 1.035 293 V CB -0.287 31.346 31.823 -0.316 0.000 0.658 293 V HN -0.038 nan 8.190 nan 0.000 0.452 294 V N -0.029 119.608 119.914 -0.462 0.000 2.343 294 V HA -0.303 3.732 4.120 -0.142 0.000 0.247 294 V C 2.438 178.421 176.094 -0.185 0.000 1.051 294 V CA 2.350 64.411 62.300 -0.398 0.000 1.036 294 V CB -0.586 30.969 31.823 -0.448 0.000 0.654 294 V HN 0.664 nan 8.190 nan 0.000 0.451 295 E N 0.132 120.262 120.200 -0.117 0.000 2.110 295 E HA -0.275 3.990 4.350 -0.142 0.000 0.193 295 E C 2.439 179.021 176.600 -0.029 0.000 0.988 295 E CA 1.407 57.777 56.400 -0.051 0.000 0.804 295 E CB -0.056 29.636 29.700 -0.014 0.000 0.745 295 E HN 0.498 nan 8.360 nan 0.000 0.458 296 R N 0.142 120.659 120.500 0.027 0.000 2.090 296 R HA -0.042 4.213 4.340 -0.142 0.000 0.228 296 R C 2.451 178.771 176.300 0.034 0.000 1.110 296 R CA 0.741 56.870 56.100 0.049 0.000 0.973 296 R CB -0.098 30.259 30.300 0.095 0.000 0.869 296 R HN 0.228 nan 8.270 nan 0.000 0.440 297 L N 0.557 121.772 121.223 -0.013 0.000 2.191 297 L HA -0.140 4.115 4.340 -0.142 0.000 0.212 297 L C 2.403 179.242 176.870 -0.052 0.000 1.103 297 L CA 1.288 56.110 54.840 -0.029 0.000 0.769 297 L CB -0.353 41.647 42.059 -0.098 0.000 0.908 297 L HN 0.390 nan 8.230 nan 0.000 0.438 298 E N 0.235 120.389 120.200 -0.077 0.000 2.204 298 E HA -0.191 4.074 4.350 -0.142 0.000 0.194 298 E C 1.947 178.481 176.600 -0.109 0.000 0.989 298 E CA 0.801 57.152 56.400 -0.081 0.000 0.824 298 E CB 0.286 29.942 29.700 -0.074 0.000 0.756 298 E HN 0.397 nan 8.360 nan 0.000 0.477 299 K N -0.492 119.802 120.400 -0.176 0.000 2.186 299 K HA 0.021 4.256 4.320 -0.142 0.000 0.202 299 K C 0.780 177.142 176.600 -0.397 0.000 1.052 299 K CA 0.538 56.630 56.287 -0.325 0.000 0.965 299 K CB 0.187 32.389 32.500 -0.497 0.000 0.746 299 K HN 0.205 nan 8.250 nan 0.000 0.457 300 H N 0.000 119.037 119.070 -0.056 0.000 2.539 300 H HA 0.000 4.471 4.556 -0.141 0.000 0.296 300 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 300 H CB 0.000 29.723 29.762 -0.064 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496