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 1z17_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDIKVAVVGA MSGPVAQYGD QEFTGAEQAV ADINAKGGIK GNKLQIVKYD DATA SEQUENCE DAcDPKQAVA VANKVVNDGI KYVIGHLcSS STQPASDIYE DEGILMITPA DATA SEQUENCE ATAPELTARG YQLILRTTGL DSDQGPTAAK YILEKVKPQR IAIVHDKQQY DATA SEQUENCE GEGLARAVQD GLKKGNANVV FFDGITAGEK DFSTLVARLK KENIDFVYYG DATA SEQUENCE GYHPEMGQIL RQARAAGLKT QFMGPEGVAN VSLSNIAGES AEGLLVTKPK DATA SEQUENCE NYDQVPANKP IVDAIKAKKQ DPSGAFVWTT YAALQSLQAG LNQSDDPAEI DATA SEQUENCE AKYLKANSVD TVMGPLTWDE KGDLKGFEFG VFDWHANGTA TDAK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 D N 0.554 120.956 120.400 0.003 0.000 2.443 2 D HA 0.312 4.952 4.640 -0.000 0.000 0.239 2 D C -0.119 176.192 176.300 0.019 0.000 1.136 2 D CA 0.467 54.471 54.000 0.006 0.000 0.879 2 D CB 0.230 41.034 40.800 0.006 0.000 1.195 2 D HN 0.287 nan 8.370 nan 0.000 0.443 3 I N 2.447 123.030 120.570 0.022 0.000 2.330 3 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 3 I C 0.452 176.611 176.117 0.070 0.000 1.001 3 I CA -0.696 60.638 61.300 0.055 0.000 1.193 3 I CB 0.858 38.877 38.000 0.031 0.000 1.345 3 I HN -0.020 nan 8.210 nan 0.000 0.461 4 K N 5.580 126.038 120.400 0.097 0.000 2.234 4 K HA 0.547 4.866 4.320 -0.000 0.000 0.282 4 K C -0.954 175.734 176.600 0.147 0.000 1.039 4 K CA -0.467 55.876 56.287 0.092 0.000 0.928 4 K CB 1.794 34.335 32.500 0.068 0.000 1.039 4 K HN 0.303 nan 8.250 nan 0.000 0.470 5 V N 2.392 122.375 119.914 0.116 0.000 2.483 5 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 5 V C -0.263 175.896 176.094 0.108 0.000 1.027 5 V CA -1.134 61.239 62.300 0.121 0.000 0.855 5 V CB 1.549 33.407 31.823 0.058 0.000 0.995 5 V HN 0.904 nan 8.190 nan 0.000 0.424 6 A N 4.595 127.476 122.820 0.100 0.000 2.409 6 A HA 0.673 4.993 4.320 -0.000 0.000 0.262 6 A C -0.324 177.323 177.584 0.105 0.000 1.113 6 A CA -0.202 51.932 52.037 0.162 0.000 0.790 6 A CB 0.642 19.636 19.000 -0.011 0.000 1.046 6 A HN 0.753 nan 8.150 nan 0.000 0.496 7 V N 4.306 124.334 119.914 0.189 0.000 2.350 7 V HA 0.372 4.492 4.120 -0.000 0.000 0.285 7 V C -0.450 175.739 176.094 0.159 0.000 1.014 7 V CA -0.347 62.035 62.300 0.137 0.000 0.831 7 V CB 1.297 33.217 31.823 0.162 0.000 1.000 7 V HN 0.643 nan 8.190 nan 0.000 0.433 8 V N 4.300 124.219 119.914 0.009 0.000 2.448 8 V HA 1.019 5.139 4.120 -0.000 0.000 0.295 8 V C 0.546 176.568 176.094 -0.120 0.000 1.025 8 V CA 0.139 62.365 62.300 -0.122 0.000 0.859 8 V CB 1.309 32.815 31.823 -0.530 0.000 0.988 8 V HN 1.015 nan 8.190 nan 0.000 0.431 9 G N 2.632 111.403 108.800 -0.049 0.000 2.489 9 G HA2 0.604 4.564 3.960 -0.000 0.000 0.305 9 G HA3 0.604 4.564 3.960 -0.000 0.000 0.305 9 G C -1.046 173.872 174.900 0.030 0.000 1.311 9 G CA -0.154 44.947 45.100 0.002 0.000 0.813 9 G HN 0.999 nan 8.290 nan 0.000 0.480 10 A N 0.588 123.442 122.820 0.057 0.000 2.544 10 A HA 0.519 4.839 4.320 -0.000 0.000 0.301 10 A C 0.930 178.530 177.584 0.026 0.000 1.368 10 A CA -0.062 52.001 52.037 0.045 0.000 1.045 10 A CB -0.256 18.776 19.000 0.054 0.000 1.129 10 A HN 0.470 nan 8.150 nan 0.000 0.540 11 M N 1.442 121.041 119.600 -0.002 0.000 2.428 11 M HA 0.120 4.600 4.480 -0.000 0.000 0.239 11 M C 0.649 176.926 176.300 -0.037 0.000 1.121 11 M CA 0.430 55.708 55.300 -0.037 0.000 1.019 11 M CB -1.563 30.983 32.600 -0.090 0.000 1.485 11 M HN 0.830 nan 8.290 nan 0.000 0.484 12 S N -1.630 114.058 115.700 -0.021 0.000 2.643 12 S HA 0.852 5.322 4.470 -0.000 0.000 0.270 12 S C 0.024 174.615 174.600 -0.016 0.000 1.166 12 S CA -0.104 58.083 58.200 -0.021 0.000 0.815 12 S CB 1.622 64.810 63.200 -0.021 0.000 1.139 12 S HN 0.644 nan 8.310 nan 0.000 0.472 13 G N 1.041 109.832 108.800 -0.016 0.000 2.685 13 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.387 13 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.387 13 G C -1.673 173.208 174.900 -0.032 0.000 1.324 13 G CA -0.145 44.945 45.100 -0.017 0.000 0.878 13 G HN 0.853 nan 8.290 nan 0.000 0.527 14 P HA -0.056 nan 4.420 nan 0.000 0.218 14 P C 1.375 178.592 177.300 -0.138 0.000 1.148 14 P CA 2.571 65.630 63.100 -0.067 0.000 0.822 14 P CB -0.208 31.462 31.700 -0.050 0.000 0.784 15 V N -4.532 115.274 119.914 -0.180 0.000 2.982 15 V HA 0.618 4.738 4.120 -0.000 0.000 0.368 15 V C 1.958 177.910 176.094 -0.237 0.000 1.350 15 V CA -0.026 62.065 62.300 -0.349 0.000 1.251 15 V CB -0.706 30.742 31.823 -0.624 0.000 1.284 15 V HN -0.029 nan 8.190 nan 0.000 0.533 16 A N 0.676 123.440 122.820 -0.094 0.000 2.032 16 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 16 A C 2.112 179.686 177.584 -0.017 0.000 1.165 16 A CA 2.416 54.432 52.037 -0.035 0.000 0.645 16 A CB -0.373 18.614 19.000 -0.022 0.000 0.807 16 A HN 0.735 nan 8.150 nan 0.000 0.453 17 Q N -0.927 118.834 119.800 -0.066 0.000 2.152 17 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 17 Q C 1.613 177.680 176.000 0.112 0.000 0.985 17 Q CA 2.248 58.023 55.803 -0.048 0.000 0.863 17 Q CB -0.611 27.997 28.738 -0.217 0.000 0.904 17 Q HN 0.697 nan 8.270 nan 0.000 0.422 18 Y N -0.503 119.880 120.300 0.138 0.000 2.145 18 Y HA 0.008 4.558 4.550 -0.000 0.000 0.286 18 Y C 2.421 178.414 175.900 0.155 0.000 1.145 18 Y CA 1.108 59.334 58.100 0.209 0.000 1.148 18 Y CB -1.275 37.251 38.460 0.111 0.000 0.981 18 Y HN 0.299 nan 8.280 nan 0.000 0.507 19 G N -0.312 108.628 108.800 0.235 0.000 2.422 19 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 19 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 19 G C 1.350 176.353 174.900 0.172 0.000 1.146 19 G CA 1.193 46.388 45.100 0.159 0.000 0.769 19 G HN 0.283 nan 8.290 nan 0.000 0.547 20 D N 0.411 120.898 120.400 0.145 0.000 2.097 20 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 20 D C 2.728 179.126 176.300 0.163 0.000 0.989 20 D CA 0.904 54.985 54.000 0.135 0.000 0.827 20 D CB -0.248 40.605 40.800 0.087 0.000 0.966 20 D HN 0.398 nan 8.370 nan 0.000 0.456 21 Q N 0.334 120.247 119.800 0.188 0.000 2.050 21 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 21 Q C 2.161 178.263 176.000 0.170 0.000 0.980 21 Q CA 1.040 56.950 55.803 0.178 0.000 0.840 21 Q CB -0.096 28.796 28.738 0.257 0.000 0.898 21 Q HN 0.411 nan 8.270 nan 0.000 0.424 22 E N 0.265 120.596 120.200 0.218 0.000 2.038 22 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 22 E C 1.752 178.423 176.600 0.119 0.000 1.000 22 E CA 0.991 57.485 56.400 0.158 0.000 0.803 22 E CB -0.107 29.677 29.700 0.141 0.000 0.750 22 E HN 0.239 nan 8.360 nan 0.000 0.448 23 F N 1.290 121.256 119.950 0.026 0.000 2.134 23 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 23 F C 2.484 178.278 175.800 -0.010 0.000 1.097 23 F CA 1.768 59.770 58.000 0.003 0.000 1.264 23 F CB -0.532 38.471 39.000 0.004 0.000 1.001 23 F HN 0.028 nan 8.300 nan 0.000 0.479 24 T N -0.603 113.997 114.554 0.077 0.000 2.684 24 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 24 T C 2.180 176.816 174.700 -0.108 0.000 1.036 24 T CA 1.567 63.661 62.100 -0.010 0.000 1.148 24 T CB -1.132 67.743 68.868 0.012 0.000 0.863 24 T HN 0.441 nan 8.240 nan 0.000 0.436 25 G N 0.831 109.565 108.800 -0.111 0.000 2.418 25 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.217 25 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.217 25 G C 1.821 176.626 174.900 -0.159 0.000 1.158 25 G CA 0.933 45.958 45.100 -0.125 0.000 0.771 25 G HN 0.584 nan 8.290 nan 0.000 0.545 26 A N 0.696 123.379 122.820 -0.228 0.000 1.877 26 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 26 A C 2.147 179.494 177.584 -0.394 0.000 1.186 26 A CA 2.010 53.852 52.037 -0.324 0.000 0.620 26 A CB -0.520 18.264 19.000 -0.360 0.000 0.822 26 A HN 0.467 nan 8.150 nan 0.000 0.443 27 E N -0.964 118.955 120.200 -0.469 0.000 2.058 27 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 27 E C 2.208 178.679 176.600 -0.215 0.000 0.997 27 E CA 1.653 57.827 56.400 -0.377 0.000 0.801 27 E CB -0.122 29.376 29.700 -0.337 0.000 0.746 27 E HN 0.567 nan 8.360 nan 0.000 0.450 28 Q N 0.356 120.065 119.800 -0.153 0.000 2.079 28 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 28 Q C 1.822 177.750 176.000 -0.120 0.000 0.974 28 Q CA 1.879 57.655 55.803 -0.046 0.000 0.840 28 Q CB -0.451 28.330 28.738 0.071 0.000 0.898 28 Q HN 0.347 nan 8.270 nan 0.000 0.430 29 A N -0.666 121.886 122.820 -0.446 0.000 1.877 29 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 29 A C 2.282 179.608 177.584 -0.431 0.000 1.186 29 A CA 1.693 53.171 52.037 -0.931 0.000 0.620 29 A CB -0.884 17.358 19.000 -1.263 0.000 0.822 29 A HN 0.261 nan 8.150 nan 0.000 0.443 30 V N -0.203 119.523 119.914 -0.313 0.000 2.343 30 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 30 V C 3.049 179.060 176.094 -0.137 0.000 1.051 30 V CA 1.875 64.052 62.300 -0.205 0.000 1.036 30 V CB -1.137 30.575 31.823 -0.186 0.000 0.654 30 V HN 0.625 nan 8.190 nan 0.000 0.451 31 A N -0.047 122.702 122.820 -0.118 0.000 1.877 31 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 31 A C 1.986 179.547 177.584 -0.039 0.000 1.186 31 A CA 2.078 54.077 52.037 -0.062 0.000 0.620 31 A CB -0.634 18.342 19.000 -0.040 0.000 0.822 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 D N 0.022 120.403 120.400 -0.031 0.000 2.097 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 32 D C 1.850 178.146 176.300 -0.007 0.000 0.989 32 D CA 1.200 55.211 54.000 0.018 0.000 0.827 32 D CB -0.371 40.496 40.800 0.110 0.000 0.966 32 D HN 0.523 nan 8.370 nan 0.000 0.456 33 I N 1.025 121.561 120.570 -0.057 0.000 2.179 33 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 33 I C 1.911 178.003 176.117 -0.042 0.000 1.088 33 I CA 0.843 62.109 61.300 -0.055 0.000 1.357 33 I CB -0.202 37.739 38.000 -0.098 0.000 1.051 33 I HN -0.061 nan 8.210 nan 0.000 0.409 34 N N 1.050 119.721 118.700 -0.049 0.000 2.244 34 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 34 N C 1.822 177.319 175.510 -0.021 0.000 1.016 34 N CA 1.423 54.452 53.050 -0.036 0.000 0.866 34 N CB -0.314 38.150 38.487 -0.038 0.000 0.980 34 N HN 0.353 nan 8.380 nan 0.000 0.430 35 A N 0.853 123.665 122.820 -0.014 0.000 1.969 35 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 35 A C 1.915 179.499 177.584 -0.000 0.000 1.169 35 A CA 1.146 53.181 52.037 -0.003 0.000 0.635 35 A CB -0.183 18.820 19.000 0.005 0.000 0.810 35 A HN 0.181 nan 8.150 nan 0.000 0.445 36 K N -1.433 118.967 120.400 -0.001 0.000 2.458 36 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 36 K C 0.875 177.472 176.600 -0.005 0.000 1.024 36 K CA 0.470 56.758 56.287 0.002 0.000 1.108 36 K CB 0.063 32.568 32.500 0.009 0.000 0.846 36 K HN 0.611 nan 8.250 nan 0.000 0.518 37 G N -0.048 108.745 108.800 -0.011 0.000 2.192 37 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 37 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 37 G C 0.526 175.413 174.900 -0.022 0.000 0.999 37 G CA -0.243 44.848 45.100 -0.014 0.000 0.659 37 G HN 0.601 nan 8.290 nan 0.000 0.503 38 G N -0.026 108.757 108.800 -0.029 0.000 2.552 38 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.265 38 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.265 38 G C -0.031 174.842 174.900 -0.045 0.000 1.234 38 G CA 0.144 45.221 45.100 -0.039 0.000 0.944 38 G HN 1.158 nan 8.290 nan 0.000 0.568 39 I N 1.709 122.249 120.570 -0.052 0.000 2.307 39 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 39 I C 0.811 176.900 176.117 -0.048 0.000 1.054 39 I CA -0.191 61.073 61.300 -0.061 0.000 1.218 39 I CB 0.257 38.208 38.000 -0.081 0.000 1.398 39 I HN 0.723 nan 8.210 nan 0.000 0.475 40 K N 4.599 124.974 120.400 -0.042 0.000 3.257 40 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 40 K C 1.088 177.672 176.600 -0.026 0.000 0.984 40 K CA 0.573 56.840 56.287 -0.033 0.000 0.739 40 K CB -1.421 31.056 32.500 -0.037 0.000 1.351 40 K HN 1.120 nan 8.250 nan 0.000 0.463 41 G N -0.592 108.194 108.800 -0.024 0.000 2.234 41 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 41 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 41 G C -0.065 174.823 174.900 -0.020 0.000 0.987 41 G CA 0.282 45.371 45.100 -0.019 0.000 0.625 41 G HN 0.439 nan 8.290 nan 0.000 0.532 42 N N 0.935 119.620 118.700 -0.025 0.000 2.444 42 N HA 0.356 5.096 4.740 -0.000 0.000 0.271 42 N C 0.087 175.580 175.510 -0.027 0.000 1.069 42 N CA -0.108 52.928 53.050 -0.023 0.000 0.965 42 N CB 1.507 39.980 38.487 -0.024 0.000 1.092 42 N HN 0.470 nan 8.380 nan 0.000 0.476 43 K N 2.193 122.579 120.400 -0.022 0.000 2.270 43 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 43 K C -0.380 176.204 176.600 -0.027 0.000 1.023 43 K CA -0.360 55.911 56.287 -0.026 0.000 0.955 43 K CB 0.705 33.194 32.500 -0.019 0.000 0.975 43 K HN 0.402 nan 8.250 nan 0.000 0.471 44 L N 4.447 125.646 121.223 -0.040 0.000 2.307 44 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 44 L C -0.304 176.546 176.870 -0.033 0.000 1.051 44 L CA -0.496 54.319 54.840 -0.042 0.000 0.804 44 L CB 1.472 43.488 42.059 -0.071 0.000 1.197 44 L HN 0.706 nan 8.230 nan 0.000 0.431 45 Q N 3.234 123.026 119.800 -0.013 0.000 2.323 45 Q HA 0.578 4.918 4.340 -0.000 0.000 0.271 45 Q C -1.133 174.873 176.000 0.009 0.000 1.048 45 Q CA -0.747 55.051 55.803 -0.007 0.000 0.792 45 Q CB 2.408 31.149 28.738 0.004 0.000 1.280 45 Q HN 0.505 nan 8.270 nan 0.000 0.441 46 I N 2.366 122.936 120.570 -0.000 0.000 2.529 46 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 46 I C -0.534 175.634 176.117 0.086 0.000 1.082 46 I CA -0.844 60.473 61.300 0.029 0.000 1.406 46 I CB 1.318 39.297 38.000 -0.035 0.000 1.405 46 I HN 0.460 nan 8.210 nan 0.000 0.548 47 V N 6.979 126.966 119.914 0.122 0.000 2.376 47 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 47 V C 0.113 176.275 176.094 0.113 0.000 1.015 47 V CA -0.889 61.453 62.300 0.070 0.000 0.834 47 V CB 1.396 33.274 31.823 0.092 0.000 1.001 47 V HN 0.624 nan 8.190 nan 0.000 0.428 48 K N 4.330 124.753 120.400 0.039 0.000 2.322 48 K HA 0.435 4.755 4.320 -0.000 0.000 0.283 48 K C -1.624 174.880 176.600 -0.161 0.000 1.042 48 K CA -0.167 56.150 56.287 0.051 0.000 0.958 48 K CB 0.542 32.971 32.500 -0.117 0.000 0.984 48 K HN 0.620 nan 8.250 nan 0.000 0.473 49 Y N 1.918 122.205 120.300 -0.021 0.000 2.406 49 Y HA 0.146 4.696 4.550 -0.000 0.000 0.340 49 Y C -0.489 175.373 175.900 -0.064 0.000 0.975 49 Y CA -1.094 56.980 58.100 -0.042 0.000 1.056 49 Y CB 1.863 40.299 38.460 -0.039 0.000 1.210 49 Y HN 0.627 nan 8.280 nan 0.000 0.448 50 D N 2.218 122.666 120.400 0.081 0.000 2.317 50 D HA 0.119 4.759 4.640 -0.000 0.000 0.234 50 D C 0.070 176.406 176.300 0.059 0.000 1.112 50 D CA -0.487 53.533 54.000 0.033 0.000 0.840 50 D CB 0.976 41.772 40.800 -0.007 0.000 1.078 50 D HN 0.659 nan 8.370 nan 0.000 0.486 51 D N 3.161 123.591 120.400 0.050 0.000 2.398 51 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 51 D C 1.088 177.430 176.300 0.070 0.000 1.094 51 D CA 0.328 54.377 54.000 0.083 0.000 0.839 51 D CB -0.229 40.656 40.800 0.143 0.000 0.963 51 D HN 0.423 nan 8.370 nan 0.000 0.506 52 A N -0.446 122.402 122.820 0.046 0.000 2.799 52 A HA -0.315 4.005 4.320 -0.000 0.000 0.274 52 A C 1.471 179.080 177.584 0.042 0.000 1.393 52 A CA 0.688 52.745 52.037 0.033 0.000 0.909 52 A CB -2.740 16.276 19.000 0.027 0.000 1.012 52 A HN 0.812 nan 8.150 nan 0.000 0.653 53 c N -1.452 117.186 118.600 0.062 0.000 4.268 53 c HA -0.157 4.413 4.570 -0.000 0.000 0.299 53 c C 0.339 174.476 174.090 0.077 0.000 1.429 53 c CA 1.550 57.920 56.329 0.070 0.000 2.018 53 c CB -2.350 40.182 42.510 0.037 0.000 1.277 53 c HN 1.196 nan 8.230 nan 0.000 0.767 54 D N -0.949 119.496 120.400 0.075 0.000 2.344 54 D HA 0.444 5.084 4.640 -0.000 0.000 0.239 54 D C -0.826 175.512 176.300 0.063 0.000 1.064 54 D CA -1.759 52.281 54.000 0.067 0.000 0.829 54 D CB 1.456 42.287 40.800 0.053 0.000 1.129 54 D HN -0.001 nan 8.370 nan 0.000 0.506 55 P HA -0.237 nan 4.420 nan 0.000 0.216 55 P C 1.093 178.405 177.300 0.020 0.000 1.157 55 P CA 1.373 64.493 63.100 0.034 0.000 0.880 55 P CB 0.190 31.909 31.700 0.032 0.000 0.791 56 K N -0.179 120.236 120.400 0.025 0.000 2.097 56 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 56 K C 2.268 178.882 176.600 0.024 0.000 1.049 56 K CA 1.460 57.757 56.287 0.017 0.000 0.933 56 K CB -0.279 32.232 32.500 0.019 0.000 0.717 56 K HN 0.084 nan 8.250 nan 0.000 0.442 57 Q N -0.337 119.487 119.800 0.040 0.000 2.172 57 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 57 Q C 1.764 177.812 176.000 0.079 0.000 0.964 57 Q CA 1.039 56.874 55.803 0.053 0.000 0.855 57 Q CB -0.013 28.759 28.738 0.056 0.000 0.918 57 Q HN 0.418 nan 8.270 nan 0.000 0.444 58 A N -0.267 122.606 122.820 0.089 0.000 1.930 58 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 58 A C 2.127 179.738 177.584 0.044 0.000 1.175 58 A CA 1.251 53.379 52.037 0.152 0.000 0.627 58 A CB -0.528 18.522 19.000 0.083 0.000 0.815 58 A HN 0.287 nan 8.150 nan 0.000 0.443 59 V N -0.246 119.654 119.914 -0.022 0.000 2.427 59 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 59 V C 3.017 179.091 176.094 -0.034 0.000 1.051 59 V CA 1.822 64.080 62.300 -0.069 0.000 1.048 59 V CB -1.014 30.776 31.823 -0.056 0.000 0.666 59 V HN 0.606 nan 8.190 nan 0.000 0.456 60 A N -0.427 122.398 122.820 0.009 0.000 1.930 60 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 60 A C 2.371 179.984 177.584 0.048 0.000 1.175 60 A CA 1.867 53.920 52.037 0.026 0.000 0.627 60 A CB -0.540 18.483 19.000 0.038 0.000 0.815 60 A HN 0.331 nan 8.150 nan 0.000 0.443 61 V N -0.164 119.797 119.914 0.077 0.000 2.358 61 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 61 V C 3.063 179.177 176.094 0.033 0.000 1.047 61 V CA 1.801 64.155 62.300 0.090 0.000 1.035 61 V CB -1.177 30.723 31.823 0.128 0.000 0.658 61 V HN 0.606 nan 8.190 nan 0.000 0.452 62 A N 0.467 123.312 122.820 0.042 0.000 1.883 62 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 62 A C 2.019 179.597 177.584 -0.009 0.000 1.186 62 A CA 2.560 54.574 52.037 -0.039 0.000 0.624 62 A CB -0.925 17.778 19.000 -0.494 0.000 0.822 62 A HN 0.689 nan 8.150 nan 0.000 0.444 63 N N -0.860 117.819 118.700 -0.036 0.000 2.166 63 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 63 N C 1.832 177.355 175.510 0.022 0.000 1.019 63 N CA 1.472 54.514 53.050 -0.013 0.000 0.856 63 N CB -0.150 38.328 38.487 -0.016 0.000 0.993 63 N HN 0.605 nan 8.380 nan 0.000 0.426 64 K N 0.885 121.310 120.400 0.041 0.000 2.057 64 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 64 K C 1.686 178.334 176.600 0.080 0.000 1.050 64 K CA 0.819 57.159 56.287 0.089 0.000 0.935 64 K CB 0.019 32.622 32.500 0.171 0.000 0.715 64 K HN -0.041 nan 8.250 nan 0.000 0.439 65 V N 0.683 120.570 119.914 -0.044 0.000 2.343 65 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 65 V C 2.283 178.371 176.094 -0.009 0.000 1.051 65 V CA 1.559 63.787 62.300 -0.120 0.000 1.036 65 V CB -0.190 31.488 31.823 -0.240 0.000 0.654 65 V HN 0.169 nan 8.190 nan 0.000 0.451 66 V N 0.466 120.398 119.914 0.031 0.000 2.295 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 66 V C 2.281 178.380 176.094 0.009 0.000 1.049 66 V CA 2.539 64.851 62.300 0.020 0.000 1.024 66 V CB -0.970 30.872 31.823 0.032 0.000 0.648 66 V HN 0.654 nan 8.190 nan 0.000 0.447 67 N N 0.228 118.942 118.700 0.023 0.000 2.289 67 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 67 N C 1.236 176.766 175.510 0.033 0.000 1.016 67 N CA 1.186 54.251 53.050 0.024 0.000 0.872 67 N CB -0.145 38.361 38.487 0.031 0.000 0.973 67 N HN 0.412 nan 8.380 nan 0.000 0.433 68 D N -0.858 119.576 120.400 0.056 0.000 2.363 68 D HA 0.128 4.768 4.640 -0.000 0.000 0.226 68 D C 1.105 177.425 176.300 0.033 0.000 1.020 68 D CA 0.815 54.857 54.000 0.069 0.000 0.892 68 D CB -0.355 40.536 40.800 0.153 0.000 0.900 68 D HN 0.395 nan 8.370 nan 0.000 0.531 69 G N 0.924 109.726 108.800 0.003 0.000 2.155 69 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 69 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 69 G C 0.395 175.253 174.900 -0.070 0.000 0.983 69 G CA -0.123 44.959 45.100 -0.031 0.000 0.676 69 G HN 0.382 nan 8.290 nan 0.000 0.528 70 I N 0.090 120.620 120.570 -0.067 0.000 2.474 70 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 70 I C 1.103 177.057 176.117 -0.272 0.000 1.048 70 I CA -0.401 60.821 61.300 -0.130 0.000 1.383 70 I CB 1.190 39.163 38.000 -0.046 0.000 1.412 70 I HN -0.138 nan 8.210 nan 0.000 0.531 71 K N 5.396 125.474 120.400 -0.536 0.000 2.374 71 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 71 K C -0.949 175.139 176.600 -0.854 0.000 1.040 71 K CA 0.276 56.118 56.287 -0.742 0.000 1.085 71 K CB 0.331 32.272 32.500 -0.931 0.000 0.873 71 K HN 0.444 nan 8.250 nan 0.000 0.539 72 Y N -0.362 119.858 120.300 -0.133 0.000 2.373 72 Y HA 0.464 5.013 4.550 -0.000 0.000 0.336 72 Y C -0.220 175.569 175.900 -0.186 0.000 0.979 72 Y CA -1.309 56.699 58.100 -0.154 0.000 1.080 72 Y CB 2.007 40.402 38.460 -0.109 0.000 1.190 72 Y HN -0.426 nan 8.280 nan 0.000 0.446 73 V N 5.180 125.020 119.914 -0.122 0.000 2.444 73 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 73 V C -0.533 175.508 176.094 -0.088 0.000 1.022 73 V CA -0.724 61.466 62.300 -0.183 0.000 0.850 73 V CB 1.738 33.291 31.823 -0.450 0.000 0.992 73 V HN 0.587 nan 8.190 nan 0.000 0.426 74 I N 4.969 125.512 120.570 -0.043 0.000 2.291 74 I HA 0.769 4.939 4.170 -0.000 0.000 0.290 74 I C 0.791 176.900 176.117 -0.014 0.000 1.050 74 I CA 0.660 61.946 61.300 -0.023 0.000 1.245 74 I CB 0.321 38.307 38.000 -0.023 0.000 1.405 74 I HN 0.914 nan 8.210 nan 0.000 0.478 75 G N 5.682 114.489 108.800 0.011 0.000 2.291 75 G HA2 0.027 3.987 3.960 -0.000 0.000 0.249 75 G HA3 0.027 3.987 3.960 -0.000 0.000 0.249 75 G C -0.660 174.345 174.900 0.175 0.000 1.340 75 G CA -0.953 44.167 45.100 0.033 0.000 1.017 75 G HN 0.657 nan 8.290 nan 0.000 0.470 76 H N -1.455 117.632 119.070 0.028 0.000 4.084 76 H HA -0.141 4.415 4.556 -0.000 0.000 0.256 76 H C 0.272 175.570 175.328 -0.049 0.000 0.603 76 H CA 1.006 57.065 56.048 0.019 0.000 0.723 76 H CB -0.366 29.433 29.762 0.061 0.000 1.176 76 H HN 0.504 nan 8.280 nan 0.000 0.296 77 L N 1.669 122.912 121.223 0.033 0.000 2.541 77 L HA 0.131 4.471 4.340 -0.000 0.000 0.187 77 L C 1.362 178.127 176.870 -0.175 0.000 1.098 77 L CA 1.163 55.908 54.840 -0.158 0.000 0.846 77 L CB -0.369 41.573 42.059 -0.196 0.000 1.151 77 L HN 0.607 nan 8.230 nan 0.000 0.492 78 c N 0.240 118.789 118.600 -0.084 0.000 2.637 78 c HA 0.180 4.750 4.570 -0.000 0.000 0.418 78 c C 2.308 176.412 174.090 0.022 0.000 1.319 78 c CA -0.199 56.103 56.329 -0.045 0.000 1.949 78 c CB 0.624 43.154 42.510 0.033 0.000 2.639 78 c HN 0.439 nan 8.230 nan 0.000 0.594 79 S N 2.074 117.806 115.700 0.053 0.000 2.370 79 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 79 S C 2.088 176.729 174.600 0.070 0.000 1.033 79 S CA 2.002 60.246 58.200 0.073 0.000 1.011 79 S CB -0.253 63.027 63.200 0.132 0.000 0.852 79 S HN 1.000 nan 8.310 nan 0.000 0.457 80 S N 0.571 116.332 115.700 0.103 0.000 2.515 80 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 80 S C 1.683 176.309 174.600 0.043 0.000 0.987 80 S CA 0.807 59.053 58.200 0.076 0.000 0.936 80 S CB -0.132 63.130 63.200 0.104 0.000 0.766 80 S HN 0.306 nan 8.310 nan 0.000 0.528 81 S N 1.160 116.886 115.700 0.043 0.000 2.468 81 S HA 0.063 4.533 4.470 -0.000 0.000 0.226 81 S C 1.929 176.473 174.600 -0.093 0.000 1.051 81 S CA 0.864 59.073 58.200 0.015 0.000 0.943 81 S CB -0.476 62.777 63.200 0.089 0.000 0.810 81 S HN 0.633 nan 8.310 nan 0.000 0.509 82 T N 2.168 116.688 114.554 -0.056 0.000 2.821 82 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 82 T C 1.882 176.516 174.700 -0.110 0.000 1.046 82 T CA 1.281 63.315 62.100 -0.110 0.000 1.139 82 T CB -0.188 68.686 68.868 0.010 0.000 0.871 82 T HN 0.412 nan 8.240 nan 0.000 0.454 83 Q N 0.784 120.552 119.800 -0.054 0.000 2.046 83 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 83 Q C -0.646 175.322 176.000 -0.052 0.000 0.975 83 Q CA 1.273 57.057 55.803 -0.031 0.000 0.836 83 Q CB -0.516 28.214 28.738 -0.015 0.000 0.896 83 Q HN 0.360 nan 8.270 nan 0.000 0.428 84 P HA -0.085 nan 4.420 nan 0.000 0.221 84 P C 0.629 177.807 177.300 -0.202 0.000 1.150 84 P CA 1.695 64.736 63.100 -0.099 0.000 0.800 84 P CB -0.028 31.625 31.700 -0.080 0.000 0.787 85 A N 1.261 123.884 122.820 -0.330 0.000 1.898 85 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 85 A C 2.509 179.715 177.584 -0.630 0.000 1.181 85 A CA 2.189 53.857 52.037 -0.615 0.000 0.620 85 A CB -1.553 16.867 19.000 -0.967 0.000 0.819 85 A HN 0.363 nan 8.150 nan 0.000 0.442 86 S N 0.513 116.077 115.700 -0.226 0.000 2.400 86 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 86 S C 1.329 175.939 174.600 0.017 0.000 1.025 86 S CA 1.577 59.806 58.200 0.047 0.000 0.993 86 S CB -0.590 62.739 63.200 0.214 0.000 0.808 86 S HN 0.529 nan 8.310 nan 0.000 0.478 87 D N 1.676 122.084 120.400 0.014 0.000 2.144 87 D HA 0.025 4.665 4.640 -0.000 0.000 0.199 87 D C 1.880 178.088 176.300 -0.153 0.000 0.984 87 D CA 1.126 55.130 54.000 0.006 0.000 0.834 87 D CB -0.333 40.491 40.800 0.040 0.000 0.955 87 D HN 0.486 nan 8.370 nan 0.000 0.465 88 I N -0.168 120.260 120.570 -0.237 0.000 2.233 88 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 88 I C 2.215 178.236 176.117 -0.160 0.000 1.093 88 I CA 0.789 61.945 61.300 -0.240 0.000 1.380 88 I CB -0.270 37.523 38.000 -0.344 0.000 1.067 88 I HN 0.018 nan 8.210 nan 0.000 0.413 89 Y N 0.576 120.811 120.300 -0.108 0.000 2.165 89 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 89 Y C 2.682 178.486 175.900 -0.161 0.000 1.155 89 Y CA 1.096 59.129 58.100 -0.112 0.000 1.164 89 Y CB -0.234 38.178 38.460 -0.079 0.000 0.978 89 Y HN 0.158 nan 8.280 nan 0.000 0.513 90 E N 0.731 120.863 120.200 -0.113 0.000 2.077 90 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 90 E C 1.471 177.937 176.600 -0.224 0.000 0.989 90 E CA 1.701 57.919 56.400 -0.302 0.000 0.800 90 E CB -0.222 28.947 29.700 -0.885 0.000 0.746 90 E HN 0.291 nan 8.360 nan 0.000 0.452 91 D N 0.136 120.418 120.400 -0.196 0.000 2.219 91 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 91 D C 0.989 177.244 176.300 -0.075 0.000 0.970 91 D CA 0.822 54.747 54.000 -0.124 0.000 0.851 91 D CB 0.046 40.785 40.800 -0.102 0.000 0.943 91 D HN 0.281 nan 8.370 nan 0.000 0.488 92 E N -0.533 119.636 120.200 -0.051 0.000 2.476 92 E HA 0.214 4.564 4.350 -0.000 0.000 0.196 92 E C 0.968 177.549 176.600 -0.032 0.000 1.029 92 E CA 0.069 56.452 56.400 -0.028 0.000 0.896 92 E CB 0.760 30.460 29.700 0.000 0.000 1.012 92 E HN 0.190 nan 8.360 nan 0.000 0.475 93 G N 2.157 110.932 108.800 -0.043 0.000 2.198 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 93 G C 0.109 174.971 174.900 -0.065 0.000 1.042 93 G CA -0.031 45.039 45.100 -0.050 0.000 0.791 93 G HN 0.158 nan 8.290 nan 0.000 0.502 94 I N 0.209 120.748 120.570 -0.051 0.000 2.354 94 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 94 I C 0.579 176.617 176.117 -0.131 0.000 0.989 94 I CA -1.604 59.620 61.300 -0.126 0.000 1.188 94 I CB 1.360 39.274 38.000 -0.144 0.000 1.342 94 I HN 0.136 nan 8.210 nan 0.000 0.457 95 L N 7.399 128.549 121.223 -0.122 0.000 2.410 95 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 95 L C -0.212 176.572 176.870 -0.144 0.000 1.152 95 L CA 0.633 55.435 54.840 -0.063 0.000 0.855 95 L CB 0.383 42.478 42.059 0.060 0.000 1.129 95 L HN 0.663 nan 8.230 nan 0.000 0.463 96 M N 6.986 126.526 119.600 -0.100 0.000 2.142 96 M HA 0.465 4.945 4.480 -0.000 0.000 0.299 96 M C -1.685 174.600 176.300 -0.025 0.000 0.960 96 M CA -0.395 54.846 55.300 -0.099 0.000 0.920 96 M CB 1.173 33.760 32.600 -0.022 0.000 1.541 96 M HN 0.549 nan 8.290 nan 0.000 0.429 97 I N 3.753 124.307 120.570 -0.027 0.000 2.359 97 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 97 I C 0.156 176.288 176.117 0.026 0.000 1.018 97 I CA -0.490 60.806 61.300 -0.007 0.000 1.173 97 I CB 1.885 39.869 38.000 -0.027 0.000 1.326 97 I HN 0.579 nan 8.210 nan 0.000 0.462 98 T N 7.481 122.062 114.554 0.045 0.000 2.817 98 T HA 0.337 4.687 4.350 -0.000 0.000 0.293 98 T C -1.634 173.073 174.700 0.011 0.000 0.964 98 T CA -1.649 60.469 62.100 0.031 0.000 1.085 98 T CB 1.109 69.997 68.868 0.033 0.000 0.921 98 T HN 0.413 nan 8.240 nan 0.000 0.502 99 P HA 0.337 nan 4.420 nan 0.000 0.261 99 P C 0.176 177.396 177.300 -0.133 0.000 1.268 99 P CA -0.031 63.058 63.100 -0.018 0.000 0.833 99 P CB 0.447 32.153 31.700 0.010 0.000 1.231 100 A N -0.874 121.794 122.820 -0.253 0.000 2.533 100 A HA 0.539 4.859 4.320 -0.000 0.000 0.180 100 A C 1.027 178.443 177.584 -0.280 0.000 1.566 100 A CA 0.281 52.026 52.037 -0.486 0.000 1.153 100 A CB -0.350 17.898 19.000 -1.253 0.000 1.462 100 A HN 0.155 nan 8.150 nan 0.000 0.523 101 A N 1.178 123.907 122.820 -0.151 0.000 2.451 101 A HA 0.477 4.797 4.320 -0.000 0.000 0.266 101 A C 1.168 178.767 177.584 0.024 0.000 1.119 101 A CA 0.883 52.883 52.037 -0.061 0.000 0.786 101 A CB -0.220 18.772 19.000 -0.013 0.000 1.061 101 A HN 0.854 nan 8.150 nan 0.000 0.503 102 T N -0.141 114.470 114.554 0.095 0.000 2.985 102 T HA 0.461 4.811 4.350 -0.000 0.000 0.254 102 T C 0.803 175.603 174.700 0.167 0.000 1.021 102 T CA 0.519 62.725 62.100 0.177 0.000 0.957 102 T CB -0.193 68.855 68.868 0.301 0.000 1.047 102 T HN 1.214 nan 8.240 nan 0.000 0.511 103 A N 3.153 126.069 122.820 0.161 0.000 2.520 103 A HA 0.445 4.765 4.320 -0.000 0.000 0.245 103 A C -0.988 176.636 177.584 0.067 0.000 1.072 103 A CA -1.045 51.059 52.037 0.112 0.000 0.761 103 A CB 0.136 19.198 19.000 0.104 0.000 1.004 103 A HN 0.190 nan 8.150 nan 0.000 0.499 104 P HA -0.169 nan 4.420 nan 0.000 0.218 104 P C 1.293 178.597 177.300 0.007 0.000 1.148 104 P CA 1.413 64.532 63.100 0.032 0.000 0.822 104 P CB 0.221 31.936 31.700 0.024 0.000 0.784 105 E N -0.391 119.806 120.200 -0.005 0.000 2.209 105 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 105 E C 1.805 178.366 176.600 -0.066 0.000 0.993 105 E CA 0.534 56.912 56.400 -0.037 0.000 0.819 105 E CB -0.544 29.135 29.700 -0.034 0.000 0.745 105 E HN 0.030 nan 8.360 nan 0.000 0.477 106 L N 0.941 122.143 121.223 -0.035 0.000 2.043 106 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 106 L C 2.160 178.983 176.870 -0.079 0.000 1.075 106 L CA 2.533 57.346 54.840 -0.045 0.000 0.752 106 L CB -0.607 41.459 42.059 0.011 0.000 0.891 106 L HN 0.271 nan 8.230 nan 0.000 0.432 107 T N -3.850 110.681 114.554 -0.038 0.000 3.176 107 T HA 0.470 4.820 4.350 -0.000 0.000 0.263 107 T C 0.940 175.612 174.700 -0.046 0.000 1.021 107 T CA 0.153 62.237 62.100 -0.026 0.000 0.905 107 T CB -0.010 68.879 68.868 0.035 0.000 1.057 107 T HN 0.298 nan 8.240 nan 0.000 0.558 108 A N 1.389 124.159 122.820 -0.084 0.000 2.545 108 A HA 0.457 4.777 4.320 -0.000 0.000 0.277 108 A C 1.442 178.959 177.584 -0.112 0.000 1.301 108 A CA -0.627 51.369 52.037 -0.069 0.000 0.935 108 A CB -0.134 18.837 19.000 -0.048 0.000 1.093 108 A HN 0.433 nan 8.150 nan 0.000 0.519 109 R N -1.132 119.245 120.500 -0.205 0.000 2.596 109 R HA 0.322 4.662 4.340 -0.000 0.000 0.369 109 R C 1.064 177.270 176.300 -0.157 0.000 1.042 109 R CA 0.453 56.399 56.100 -0.257 0.000 1.120 109 R CB 0.512 30.516 30.300 -0.494 0.000 1.353 109 R HN 0.577 nan 8.270 nan 0.000 0.564 110 G N 0.581 109.355 108.800 -0.043 0.000 2.159 110 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.256 110 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.256 110 G C 0.042 175.082 174.900 0.233 0.000 0.977 110 G CA -0.202 44.947 45.100 0.083 0.000 0.652 110 G HN 0.415 nan 8.290 nan 0.000 0.531 111 Y N 0.375 120.684 120.300 0.015 0.000 2.425 111 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 111 Y C 1.686 177.594 175.900 0.014 0.000 1.157 111 Y CA -0.459 57.650 58.100 0.015 0.000 1.372 111 Y CB 0.641 39.111 38.460 0.018 0.000 1.253 111 Y HN 0.094 nan 8.280 nan 0.000 0.536 112 Q N 2.401 122.288 119.800 0.145 0.000 2.378 112 Q HA 0.118 4.458 4.340 -0.000 0.000 0.216 112 Q C 1.095 177.117 176.000 0.037 0.000 0.892 112 Q CA 0.517 56.363 55.803 0.072 0.000 0.931 112 Q CB 0.588 29.350 28.738 0.040 0.000 1.086 112 Q HN 0.780 nan 8.270 nan 0.000 0.528 113 L N 0.513 121.754 121.223 0.031 0.000 2.700 113 L HA 0.231 4.570 4.340 -0.000 0.000 0.234 113 L C -0.141 176.743 176.870 0.022 0.000 1.156 113 L CA -0.103 54.740 54.840 0.005 0.000 0.946 113 L CB 0.510 42.557 42.059 -0.019 0.000 1.216 113 L HN -0.031 nan 8.230 nan 0.000 0.493 114 I N 1.315 121.926 120.570 0.070 0.000 2.354 114 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 114 I C -0.221 175.918 176.117 0.036 0.000 0.989 114 I CA -0.454 60.896 61.300 0.083 0.000 1.188 114 I CB 1.471 39.575 38.000 0.174 0.000 1.342 114 I HN -0.062 nan 8.210 nan 0.000 0.457 115 L N 6.556 127.780 121.223 0.002 0.000 2.341 115 L HA 0.645 4.985 4.340 -0.000 0.000 0.254 115 L C -0.148 176.770 176.870 0.079 0.000 1.040 115 L CA -0.638 54.196 54.840 -0.011 0.000 0.837 115 L CB 1.963 43.864 42.059 -0.263 0.000 1.425 115 L HN 0.449 nan 8.230 nan 0.000 0.414 116 R N -1.048 119.578 120.500 0.210 0.000 2.795 116 R HA 0.671 5.011 4.340 -0.000 0.000 0.275 116 R C -0.654 175.830 176.300 0.307 0.000 0.981 116 R CA -0.537 55.675 56.100 0.188 0.000 0.917 116 R CB 1.859 32.222 30.300 0.106 0.000 1.202 116 R HN 0.714 nan 8.270 nan 0.000 0.469 117 T N -3.124 111.531 114.554 0.168 0.000 3.266 117 T HA 0.138 4.488 4.350 -0.000 0.000 0.278 117 T C 0.235 174.925 174.700 -0.017 0.000 1.010 117 T CA -0.334 61.853 62.100 0.145 0.000 0.909 117 T CB 0.325 69.302 68.868 0.182 0.000 1.122 117 T HN 0.461 nan 8.240 nan 0.000 0.536 118 T N -0.292 114.163 114.554 -0.164 0.000 2.838 118 T HA 0.707 5.057 4.350 -0.000 0.000 0.292 118 T C 0.541 174.778 174.700 -0.772 0.000 1.113 118 T CA -0.047 61.766 62.100 -0.478 0.000 1.008 118 T CB 1.426 70.214 68.868 -0.132 0.000 1.259 118 T HN 0.330 nan 8.240 nan 0.000 0.520 119 G N 0.459 108.486 108.800 -1.290 0.000 2.494 119 G HA2 0.614 4.574 3.960 -0.000 0.000 0.270 119 G HA3 0.614 4.574 3.960 -0.000 0.000 0.270 119 G C -0.982 174.005 174.900 0.144 0.000 1.423 119 G CA -0.606 44.144 45.100 -0.583 0.000 1.055 119 G HN 0.728 nan 8.290 nan 0.000 0.536 120 L N -0.525 120.910 121.223 0.354 0.000 2.346 120 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 120 L C 0.273 177.265 176.870 0.203 0.000 1.007 120 L CA -0.820 54.167 54.840 0.244 0.000 0.818 120 L CB 2.337 44.496 42.059 0.166 0.000 1.284 120 L HN 0.419 nan 8.230 nan 0.000 0.424 121 D N -0.108 120.347 120.400 0.092 0.000 2.348 121 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 121 D C 1.768 178.056 176.300 -0.019 0.000 0.970 121 D CA 1.011 54.996 54.000 -0.025 0.000 0.889 121 D CB 0.263 41.047 40.800 -0.027 0.000 0.912 121 D HN 0.599 nan 8.370 nan 0.000 0.524 122 S N -0.381 115.340 115.700 0.035 0.000 2.607 122 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 122 S C 1.133 175.765 174.600 0.054 0.000 0.969 122 S CA 0.418 58.635 58.200 0.028 0.000 0.927 122 S CB 0.373 63.595 63.200 0.037 0.000 0.772 122 S HN 0.039 nan 8.310 nan 0.000 0.533 123 D N 0.900 121.360 120.400 0.099 0.000 2.597 123 D HA 0.054 4.694 4.640 -0.000 0.000 0.261 123 D C 1.916 178.274 176.300 0.096 0.000 1.023 123 D CA 0.367 54.463 54.000 0.161 0.000 0.927 123 D CB -0.488 40.509 40.800 0.327 0.000 1.168 123 D HN 0.428 nan 8.370 nan 0.000 0.491 124 Q N 0.977 120.721 119.800 -0.093 0.000 2.084 124 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 124 Q C 1.969 177.865 176.000 -0.174 0.000 0.978 124 Q CA 1.939 57.505 55.803 -0.396 0.000 0.844 124 Q CB -0.185 27.942 28.738 -1.020 0.000 0.898 124 Q HN 0.229 nan 8.270 nan 0.000 0.426 125 G N 0.883 109.597 108.800 -0.143 0.000 2.453 125 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 125 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 125 G C -1.012 173.820 174.900 -0.114 0.000 1.201 125 G CA 0.704 45.715 45.100 -0.148 0.000 0.784 125 G HN 0.394 nan 8.290 nan 0.000 0.545 126 P HA -0.022 nan 4.420 nan 0.000 0.218 126 P C 2.018 179.319 177.300 0.003 0.000 1.148 126 P CA 1.524 64.606 63.100 -0.030 0.000 0.822 126 P CB -0.167 31.532 31.700 -0.003 0.000 0.784 127 T N -0.769 113.805 114.554 0.034 0.000 2.746 127 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 127 T C 1.844 176.600 174.700 0.094 0.000 1.039 127 T CA 1.682 63.832 62.100 0.083 0.000 1.142 127 T CB -0.831 68.115 68.868 0.131 0.000 0.866 127 T HN 0.053 nan 8.240 nan 0.000 0.444 128 A N 1.488 124.339 122.820 0.052 0.000 1.855 128 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 128 A C 2.676 180.291 177.584 0.052 0.000 1.191 128 A CA 1.815 53.904 52.037 0.086 0.000 0.613 128 A CB -1.261 17.758 19.000 0.031 0.000 0.829 128 A HN 0.489 nan 8.150 nan 0.000 0.442 129 A N -0.000 122.787 122.820 -0.056 0.000 1.873 129 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 129 A C 2.172 179.736 177.584 -0.032 0.000 1.193 129 A CA 2.330 54.323 52.037 -0.073 0.000 0.629 129 A CB -0.630 18.314 19.000 -0.095 0.000 0.826 129 A HN 0.571 nan 8.150 nan 0.000 0.447 130 K N -1.909 118.491 120.400 -0.000 0.000 2.044 130 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 130 K C 1.970 178.575 176.600 0.007 0.000 1.049 130 K CA 2.046 58.334 56.287 0.001 0.000 0.927 130 K CB -0.425 32.091 32.500 0.026 0.000 0.713 130 K HN 0.546 nan 8.250 nan 0.000 0.443 131 Y N 1.320 121.601 120.300 -0.032 0.000 2.181 131 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 131 Y C 1.890 177.749 175.900 -0.068 0.000 1.146 131 Y CA 1.790 59.875 58.100 -0.025 0.000 1.164 131 Y CB -0.056 38.416 38.460 0.022 0.000 0.982 131 Y HN 0.044 nan 8.280 nan 0.000 0.515 132 I N -0.447 120.130 120.570 0.010 0.000 2.226 132 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 132 I C 2.197 178.159 176.117 -0.259 0.000 1.100 132 I CA 1.290 62.468 61.300 -0.203 0.000 1.374 132 I CB -0.414 37.409 38.000 -0.296 0.000 1.057 132 I HN 0.245 nan 8.210 nan 0.000 0.413 133 L N 0.051 121.164 121.223 -0.182 0.000 2.141 133 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 133 L C 2.290 179.059 176.870 -0.168 0.000 1.094 133 L CA 1.413 56.157 54.840 -0.161 0.000 0.763 133 L CB -0.373 41.619 42.059 -0.112 0.000 0.908 133 L HN 0.282 nan 8.230 nan 0.000 0.437 134 E N -0.806 119.274 120.200 -0.199 0.000 2.162 134 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 134 E C 1.878 178.316 176.600 -0.271 0.000 0.953 134 E CA 0.297 56.576 56.400 -0.202 0.000 0.849 134 E CB 0.371 29.970 29.700 -0.168 0.000 0.810 134 E HN 0.221 nan 8.360 nan 0.000 0.470 135 K N 0.325 120.452 120.400 -0.455 0.000 2.262 135 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 135 K C 2.154 178.546 176.600 -0.347 0.000 1.058 135 K CA 0.452 56.441 56.287 -0.497 0.000 0.974 135 K CB -0.042 31.872 32.500 -0.976 0.000 0.910 135 K HN -0.014 nan 8.250 nan 0.000 0.484 136 V N 1.539 121.243 119.914 -0.350 0.000 2.346 136 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 136 V C 0.357 176.346 176.094 -0.175 0.000 1.037 136 V CA 0.592 62.778 62.300 -0.190 0.000 1.029 136 V CB -0.731 30.966 31.823 -0.211 0.000 0.663 136 V HN 0.391 nan 8.190 nan 0.000 0.454 137 K N 0.274 120.544 120.400 -0.216 0.000 3.451 137 K HA -0.158 4.162 4.320 -0.000 0.000 0.273 137 K C -2.257 174.262 176.600 -0.136 0.000 0.944 137 K CA 0.267 56.455 56.287 -0.164 0.000 0.734 137 K CB -1.496 30.933 32.500 -0.119 0.000 1.437 137 K HN 0.502 nan 8.250 nan 0.000 0.454 138 P HA 0.052 nan 4.420 nan 0.000 0.276 138 P C 0.169 177.429 177.300 -0.065 0.000 1.261 138 P CA -0.222 62.816 63.100 -0.103 0.000 0.800 138 P CB 0.872 32.483 31.700 -0.148 0.000 1.066 139 Q N 0.260 120.049 119.800 -0.018 0.000 2.390 139 Q HA 0.131 4.471 4.340 -0.000 0.000 0.216 139 Q C 0.486 176.489 176.000 0.003 0.000 0.916 139 Q CA 1.053 56.849 55.803 -0.011 0.000 0.911 139 Q CB 0.487 29.225 28.738 -0.000 0.000 1.035 139 Q HN 0.518 nan 8.270 nan 0.000 0.541 140 R N 0.548 121.061 120.500 0.022 0.000 2.467 140 R HA 0.515 4.855 4.340 -0.000 0.000 0.299 140 R C -0.743 175.581 176.300 0.039 0.000 1.120 140 R CA -0.182 55.936 56.100 0.030 0.000 0.940 140 R CB 1.235 31.557 30.300 0.036 0.000 1.161 140 R HN 0.005 nan 8.270 nan 0.000 0.506 141 I N 1.712 122.304 120.570 0.036 0.000 2.428 141 I HA 0.580 4.750 4.170 -0.000 0.000 0.296 141 I C 0.170 176.237 176.117 -0.085 0.000 0.985 141 I CA -0.610 60.725 61.300 0.058 0.000 1.260 141 I CB 1.889 39.950 38.000 0.102 0.000 1.389 141 I HN 0.529 nan 8.210 nan 0.000 0.484 142 A N 6.853 129.546 122.820 -0.211 0.000 2.386 142 A HA 0.859 5.179 4.320 -0.000 0.000 0.311 142 A C -0.871 176.506 177.584 -0.345 0.000 1.068 142 A CA -0.507 51.161 52.037 -0.614 0.000 0.743 142 A CB 1.143 19.410 19.000 -1.222 0.000 1.258 142 A HN 0.630 nan 8.150 nan 0.000 0.429 143 I N 2.179 122.568 120.570 -0.302 0.000 2.436 143 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 143 I C -0.865 175.098 176.117 -0.257 0.000 1.010 143 I CA -0.814 60.425 61.300 -0.102 0.000 1.098 143 I CB 1.919 39.995 38.000 0.126 0.000 1.266 143 I HN 0.342 nan 8.210 nan 0.000 0.434 144 V N 5.310 125.132 119.914 -0.154 0.000 2.769 144 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 144 V C -0.799 175.140 176.094 -0.260 0.000 1.061 144 V CA -0.623 61.584 62.300 -0.155 0.000 0.931 144 V CB 2.063 33.947 31.823 0.102 0.000 1.010 144 V HN 0.955 nan 8.190 nan 0.000 0.433 145 H N -0.011 118.872 119.070 -0.312 0.000 2.960 145 H HA 0.630 5.186 4.556 -0.000 0.000 0.323 145 H C -0.771 174.433 175.328 -0.208 0.000 1.326 145 H CA -0.761 55.009 56.048 -0.464 0.000 1.124 145 H CB 1.182 30.716 29.762 -0.380 0.000 1.853 145 H HN 0.505 nan 8.280 nan 0.000 0.536 146 D N -0.355 120.003 120.400 -0.069 0.000 2.463 146 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 146 D C -0.168 176.209 176.300 0.129 0.000 1.174 146 D CA -0.441 53.590 54.000 0.051 0.000 0.829 146 D CB -0.122 40.723 40.800 0.075 0.000 0.993 146 D HN 0.733 nan 8.370 nan 0.000 0.497 147 K N -0.983 119.628 120.400 0.351 0.000 3.472 147 K HA -0.239 4.081 4.320 -0.000 0.000 0.315 147 K C -0.121 176.552 176.600 0.122 0.000 1.320 147 K CA 0.917 57.367 56.287 0.271 0.000 0.962 147 K CB -1.586 31.020 32.500 0.176 0.000 1.251 147 K HN 0.440 nan 8.250 nan 0.000 0.443 148 Q N 0.482 120.327 119.800 0.076 0.000 2.205 148 Q HA 0.190 4.530 4.340 -0.000 0.000 0.249 148 Q C 1.061 177.082 176.000 0.036 0.000 0.948 148 Q CA -0.456 55.384 55.803 0.061 0.000 0.895 148 Q CB 1.265 30.049 28.738 0.077 0.000 1.249 148 Q HN 0.183 nan 8.270 nan 0.000 0.458 149 Q N 0.826 120.665 119.800 0.064 0.000 2.096 149 Q HA -0.306 4.034 4.340 -0.000 0.000 0.208 149 Q C 1.542 177.581 176.000 0.065 0.000 0.993 149 Q CA 2.151 57.987 55.803 0.055 0.000 0.862 149 Q CB -0.128 28.655 28.738 0.076 0.000 0.915 149 Q HN 0.741 nan 8.270 nan 0.000 0.416 150 Y N -0.190 120.096 120.300 -0.023 0.000 2.070 150 Y HA -0.114 4.436 4.550 0.000 0.000 0.279 150 Y C 2.117 177.954 175.900 -0.105 0.000 1.134 150 Y CA 2.210 60.287 58.100 -0.038 0.000 1.113 150 Y CB -0.979 37.484 38.460 0.005 0.000 0.981 150 Y HN 0.162 nan 8.280 nan 0.000 0.487 151 G N -0.511 108.118 108.800 -0.285 0.000 2.421 151 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 151 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 151 G C 1.590 176.306 174.900 -0.307 0.000 1.171 151 G CA 0.935 45.769 45.100 -0.443 0.000 0.775 151 G HN 0.545 nan 8.290 nan 0.000 0.543 152 E N 0.180 120.240 120.200 -0.234 0.000 2.150 152 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 152 E C 2.607 179.073 176.600 -0.225 0.000 0.985 152 E CA 0.836 57.004 56.400 -0.387 0.000 0.814 152 E CB -0.417 29.041 29.700 -0.404 0.000 0.752 152 E HN 0.337 nan 8.360 nan 0.000 0.466 153 G N 1.090 109.791 108.800 -0.166 0.000 2.421 153 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 153 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 153 G C 1.535 176.356 174.900 -0.131 0.000 1.171 153 G CA 0.583 45.612 45.100 -0.119 0.000 0.775 153 G HN 0.196 nan 8.290 nan 0.000 0.543 154 L N 0.664 121.766 121.223 -0.201 0.000 2.056 154 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 154 L C 3.422 180.247 176.870 -0.075 0.000 1.078 154 L CA 0.960 55.700 54.840 -0.166 0.000 0.749 154 L CB -0.343 41.577 42.059 -0.232 0.000 0.901 154 L HN 0.306 nan 8.230 nan 0.000 0.433 155 A N -0.215 122.600 122.820 -0.008 0.000 1.883 155 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 155 A C 2.365 180.093 177.584 0.241 0.000 1.186 155 A CA 1.411 53.529 52.037 0.134 0.000 0.624 155 A CB -0.413 18.613 19.000 0.044 0.000 0.822 155 A HN 0.247 nan 8.150 nan 0.000 0.444 156 R N -0.455 120.131 120.500 0.142 0.000 2.096 156 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 156 R C 2.425 178.689 176.300 -0.059 0.000 1.127 156 R CA 1.394 57.501 56.100 0.012 0.000 0.968 156 R CB -1.166 29.094 30.300 -0.067 0.000 0.861 156 R HN 0.542 nan 8.270 nan 0.000 0.440 157 A N 0.575 123.349 122.820 -0.076 0.000 1.902 157 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 157 A C 2.466 179.972 177.584 -0.131 0.000 1.181 157 A CA 1.455 53.431 52.037 -0.101 0.000 0.623 157 A CB -0.506 18.429 19.000 -0.107 0.000 0.818 157 A HN 0.101 nan 8.150 nan 0.000 0.443 158 V N 0.080 119.879 119.914 -0.192 0.000 2.358 158 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 158 V C 2.716 178.734 176.094 -0.126 0.000 1.047 158 V CA 2.223 64.365 62.300 -0.264 0.000 1.035 158 V CB -0.779 30.680 31.823 -0.607 0.000 0.658 158 V HN 0.798 nan 8.190 nan 0.000 0.452 159 Q N 0.220 119.996 119.800 -0.040 0.000 2.096 159 Q HA -0.313 4.026 4.340 -0.000 0.000 0.204 159 Q C 2.036 177.991 176.000 -0.075 0.000 0.982 159 Q CA 2.494 58.285 55.803 -0.020 0.000 0.850 159 Q CB -0.243 28.466 28.738 -0.048 0.000 0.901 159 Q HN 0.757 nan 8.270 nan 0.000 0.422 160 D N -0.982 119.362 120.400 -0.094 0.000 2.117 160 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 160 D C 1.821 178.077 176.300 -0.073 0.000 0.987 160 D CA 1.663 55.610 54.000 -0.088 0.000 0.829 160 D CB -0.488 40.259 40.800 -0.087 0.000 0.961 160 D HN 0.409 nan 8.370 nan 0.000 0.460 161 G N 0.051 108.804 108.800 -0.078 0.000 2.408 161 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 161 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 161 G C 1.703 176.562 174.900 -0.069 0.000 1.150 161 G CA 0.451 45.508 45.100 -0.071 0.000 0.776 161 G HN 0.322 nan 8.290 nan 0.000 0.542 162 L N -0.521 120.659 121.223 -0.073 0.000 2.072 162 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 162 L C 2.918 179.756 176.870 -0.054 0.000 1.079 162 L CA 0.910 55.710 54.840 -0.066 0.000 0.752 162 L CB -0.211 41.815 42.059 -0.057 0.000 0.906 162 L HN 0.062 nan 8.230 nan 0.000 0.436 163 K N 0.523 120.893 120.400 -0.050 0.000 2.057 163 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 163 K C 2.049 178.623 176.600 -0.044 0.000 1.049 163 K CA 1.342 57.602 56.287 -0.045 0.000 0.931 163 K CB -0.196 32.273 32.500 -0.052 0.000 0.714 163 K HN 0.013 nan 8.250 nan 0.000 0.440 164 K N -0.707 119.664 120.400 -0.047 0.000 2.152 164 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 164 K C 1.480 178.055 176.600 -0.042 0.000 1.048 164 K CA 1.482 57.744 56.287 -0.043 0.000 0.933 164 K CB -0.203 32.271 32.500 -0.043 0.000 0.721 164 K HN 0.289 nan 8.250 nan 0.000 0.447 165 G N -0.376 108.395 108.800 -0.048 0.000 3.314 165 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.238 165 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.238 165 G C -0.603 174.268 174.900 -0.048 0.000 1.184 165 G CA -0.111 44.959 45.100 -0.050 0.000 0.806 165 G HN 0.484 nan 8.290 nan 0.000 0.536 166 N N -1.203 117.473 118.700 -0.042 0.000 2.735 166 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 166 N C 0.614 176.101 175.510 -0.038 0.000 1.083 166 N CA 0.004 53.033 53.050 -0.036 0.000 0.703 166 N CB -0.900 37.568 38.487 -0.032 0.000 1.005 166 N HN 0.582 nan 8.380 nan 0.000 0.550 167 A N 0.383 123.176 122.820 -0.045 0.000 2.304 167 A HA 0.472 4.791 4.320 -0.000 0.000 0.271 167 A C 0.550 178.118 177.584 -0.027 0.000 1.091 167 A CA -0.214 51.794 52.037 -0.048 0.000 0.812 167 A CB 0.480 19.440 19.000 -0.067 0.000 1.056 167 A HN 0.336 nan 8.150 nan 0.000 0.489 168 N N 1.068 119.757 118.700 -0.020 0.000 2.645 168 N HA 0.326 5.066 4.740 -0.000 0.000 0.233 168 N C -1.257 174.261 175.510 0.014 0.000 1.058 168 N CA -0.122 52.929 53.050 0.001 0.000 0.942 168 N CB 0.457 38.947 38.487 0.005 0.000 1.210 168 N HN 0.223 nan 8.380 nan 0.000 0.512 169 V N 4.573 124.501 119.914 0.023 0.000 2.353 169 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 169 V C 1.415 177.549 176.094 0.066 0.000 1.049 169 V CA -0.401 61.922 62.300 0.038 0.000 0.896 169 V CB 0.976 32.832 31.823 0.056 0.000 1.025 169 V HN 0.469 nan 8.190 nan 0.000 0.475 170 V N 5.577 125.529 119.914 0.065 0.000 2.453 170 V HA 0.026 4.146 4.120 -0.000 0.000 0.247 170 V C 0.486 176.756 176.094 0.293 0.000 1.048 170 V CA 1.552 63.942 62.300 0.151 0.000 1.049 170 V CB -0.787 31.137 31.823 0.168 0.000 0.672 170 V HN 0.851 nan 8.190 nan 0.000 0.457 171 F N -2.686 117.329 119.950 0.109 0.000 2.678 171 F HA 0.677 5.204 4.527 -0.000 0.000 0.308 171 F C -1.508 174.416 175.800 0.206 0.000 1.118 171 F CA -1.957 56.125 58.000 0.137 0.000 0.959 171 F CB 1.602 40.659 39.000 0.094 0.000 1.305 171 F HN -0.154 nan 8.300 nan 0.000 0.443 172 F N 2.393 122.534 119.950 0.319 0.000 2.536 172 F HA 0.699 5.226 4.527 -0.000 0.000 0.322 172 F C -1.567 174.416 175.800 0.305 0.000 1.144 172 F CA -0.235 57.897 58.000 0.220 0.000 0.924 172 F CB 1.362 40.449 39.000 0.144 0.000 1.181 172 F HN 0.804 nan 8.300 nan 0.000 0.438 173 D N 2.939 123.320 120.400 -0.032 0.000 2.648 173 D HA 0.526 5.166 4.640 -0.000 0.000 0.244 173 D C -0.975 175.087 176.300 -0.398 0.000 1.244 173 D CA -0.257 53.744 54.000 0.001 0.000 0.772 173 D CB 2.192 43.082 40.800 0.149 0.000 1.379 173 D HN 0.819 nan 8.370 nan 0.000 0.428 174 G N 0.099 108.634 108.800 -0.442 0.000 2.461 174 G HA2 0.667 4.627 3.960 -0.000 0.000 0.329 174 G HA3 0.667 4.627 3.960 -0.000 0.000 0.329 174 G C -0.427 174.340 174.900 -0.221 0.000 1.170 174 G CA -0.524 44.126 45.100 -0.749 0.000 0.935 174 G HN 0.554 nan 8.290 nan 0.000 0.492 175 I N -2.670 117.836 120.570 -0.107 0.000 3.206 175 I HA 0.729 4.899 4.170 -0.000 0.000 0.313 175 I C -0.106 176.058 176.117 0.079 0.000 1.103 175 I CA -1.151 60.193 61.300 0.073 0.000 0.985 175 I CB 1.731 39.901 38.000 0.284 0.000 1.240 175 I HN 0.287 nan 8.210 nan 0.000 0.464 176 T N 2.471 117.073 114.554 0.079 0.000 2.799 176 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 176 T C 0.129 174.886 174.700 0.095 0.000 0.973 176 T CA -0.318 61.820 62.100 0.065 0.000 1.035 176 T CB 1.107 69.988 68.868 0.022 0.000 0.932 176 T HN 0.917 nan 8.240 nan 0.000 0.469 177 A N 2.057 124.943 122.820 0.110 0.000 2.540 177 A HA 0.524 4.844 4.320 -0.000 0.000 0.239 177 A C 1.563 179.198 177.584 0.084 0.000 1.061 177 A CA 0.478 52.594 52.037 0.132 0.000 0.758 177 A CB -0.772 18.315 19.000 0.145 0.000 0.991 177 A HN 1.539 nan 8.150 nan 0.000 0.502 178 G N 1.104 109.950 108.800 0.077 0.000 2.254 178 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 178 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 178 G C 0.268 175.153 174.900 -0.025 0.000 1.003 178 G CA 0.421 45.537 45.100 0.027 0.000 0.622 178 G HN 1.136 nan 8.290 nan 0.000 0.507 179 E N 1.174 121.338 120.200 -0.060 0.000 2.452 179 E HA 0.467 4.817 4.350 -0.000 0.000 0.261 179 E C 1.250 177.624 176.600 -0.377 0.000 0.987 179 E CA 0.310 56.552 56.400 -0.263 0.000 0.926 179 E CB 0.540 29.991 29.700 -0.415 0.000 0.934 179 E HN 0.218 nan 8.360 nan 0.000 0.452 180 K N 2.579 122.747 120.400 -0.386 0.000 2.425 180 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 180 K C -0.426 175.965 176.600 -0.348 0.000 1.128 180 K CA -0.042 56.088 56.287 -0.262 0.000 1.000 180 K CB 0.495 32.933 32.500 -0.103 0.000 0.961 180 K HN 0.445 nan 8.250 nan 0.000 0.555 181 D N 0.394 120.509 120.400 -0.475 0.000 2.443 181 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 181 D C -0.576 175.447 176.300 -0.462 0.000 1.097 181 D CA -0.503 53.302 54.000 -0.325 0.000 0.865 181 D CB 0.069 40.749 40.800 -0.200 0.000 1.034 181 D HN -0.154 nan 8.370 nan 0.000 0.511 182 F N 1.529 121.459 119.950 -0.033 0.000 2.684 182 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 182 F C 2.331 178.123 175.800 -0.014 0.000 1.120 182 F CA -0.284 57.699 58.000 -0.028 0.000 1.332 182 F CB -0.015 38.956 39.000 -0.048 0.000 0.986 182 F HN 0.298 nan 8.300 nan 0.000 0.524 183 S N -0.745 115.005 115.700 0.085 0.000 2.359 183 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 183 S C 2.305 176.940 174.600 0.058 0.000 1.035 183 S CA 2.010 60.247 58.200 0.061 0.000 1.018 183 S CB -1.222 61.990 63.200 0.019 0.000 0.876 183 S HN 0.504 nan 8.310 nan 0.000 0.448 184 T N 0.319 114.898 114.554 0.041 0.000 2.867 184 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 184 T C 1.734 176.461 174.700 0.045 0.000 1.057 184 T CA 1.065 63.180 62.100 0.024 0.000 1.136 184 T CB -0.691 68.175 68.868 -0.003 0.000 0.874 184 T HN 0.286 nan 8.240 nan 0.000 0.466 185 L N 1.490 122.779 121.223 0.110 0.000 2.005 185 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 185 L C 2.627 179.583 176.870 0.144 0.000 1.072 185 L CA 1.397 56.324 54.840 0.146 0.000 0.744 185 L CB -0.925 41.275 42.059 0.234 0.000 0.895 185 L HN 0.165 nan 8.230 nan 0.000 0.433 186 V N 0.423 120.420 119.914 0.138 0.000 2.332 186 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 186 V C 2.829 178.979 176.094 0.093 0.000 1.055 186 V CA 1.729 64.101 62.300 0.120 0.000 1.038 186 V CB -1.449 30.436 31.823 0.103 0.000 0.651 186 V HN 0.638 nan 8.190 nan 0.000 0.450 187 A N -0.382 122.479 122.820 0.068 0.000 1.930 187 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 187 A C 2.415 180.023 177.584 0.040 0.000 1.175 187 A CA 1.864 53.928 52.037 0.045 0.000 0.627 187 A CB -0.509 18.506 19.000 0.025 0.000 0.815 187 A HN 0.481 nan 8.150 nan 0.000 0.443 188 R N -0.404 120.115 120.500 0.031 0.000 2.090 188 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 188 R C 1.920 178.285 176.300 0.109 0.000 1.110 188 R CA 1.121 57.221 56.100 0.001 0.000 0.973 188 R CB -0.331 29.875 30.300 -0.156 0.000 0.869 188 R HN 0.529 nan 8.270 nan 0.000 0.440 189 L N 0.714 122.040 121.223 0.172 0.000 2.046 189 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 189 L C 2.688 179.625 176.870 0.112 0.000 1.077 189 L CA 1.507 56.460 54.840 0.189 0.000 0.747 189 L CB -0.450 41.703 42.059 0.155 0.000 0.896 189 L HN 0.234 nan 8.230 nan 0.000 0.432 190 K N 0.601 121.053 120.400 0.088 0.000 2.001 190 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 190 K C 2.285 178.918 176.600 0.056 0.000 1.048 190 K CA 1.440 57.766 56.287 0.064 0.000 0.932 190 K CB 0.045 32.578 32.500 0.055 0.000 0.715 190 K HN -0.110 nan 8.250 nan 0.000 0.437 191 K N 1.565 121.995 120.400 0.051 0.000 2.063 191 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 191 K C 1.032 177.663 176.600 0.051 0.000 1.048 191 K CA 1.811 58.123 56.287 0.040 0.000 0.928 191 K CB 0.005 32.520 32.500 0.025 0.000 0.713 191 K HN 0.290 nan 8.250 nan 0.000 0.442 192 E N 0.098 120.344 120.200 0.077 0.000 2.437 192 E HA 0.012 4.362 4.350 -0.000 0.000 0.189 192 E C -0.382 176.271 176.600 0.088 0.000 1.054 192 E CA -0.117 56.340 56.400 0.095 0.000 0.874 192 E CB -0.190 29.603 29.700 0.155 0.000 1.011 192 E HN 0.296 nan 8.360 nan 0.000 0.474 193 N N 1.626 120.368 118.700 0.069 0.000 2.705 193 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 193 N C -0.927 174.611 175.510 0.047 0.000 1.008 193 N CA 0.290 53.371 53.050 0.051 0.000 0.742 193 N CB -0.766 37.746 38.487 0.042 0.000 0.906 193 N HN 0.140 nan 8.380 nan 0.000 0.541 194 I N 1.304 121.903 120.570 0.049 0.000 2.452 194 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 194 I C 1.446 177.546 176.117 -0.030 0.000 1.079 194 I CA 0.074 61.383 61.300 0.014 0.000 1.387 194 I CB 0.832 38.832 38.000 -0.000 0.000 1.404 194 I HN 0.335 nan 8.210 nan 0.000 0.522 195 D N 5.409 125.806 120.400 -0.005 0.000 2.367 195 D HA -0.026 4.614 4.640 -0.000 0.000 0.207 195 D C 0.079 176.384 176.300 0.010 0.000 1.034 195 D CA 0.248 54.248 54.000 -0.000 0.000 0.861 195 D CB 0.316 41.139 40.800 0.039 0.000 0.943 195 D HN 0.300 nan 8.370 nan 0.000 0.515 196 F N 0.663 120.507 119.950 -0.175 0.000 2.588 196 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 196 F C -1.794 173.861 175.800 -0.243 0.000 1.134 196 F CA -0.934 56.946 58.000 -0.199 0.000 0.961 196 F CB 2.078 41.023 39.000 -0.090 0.000 1.239 196 F HN -0.303 nan 8.300 nan 0.000 0.448 197 V N 6.248 125.535 119.914 -1.045 0.000 2.638 197 V HA 0.319 4.439 4.120 -0.000 0.000 0.306 197 V C -1.512 174.234 176.094 -0.579 0.000 1.052 197 V CA -0.900 61.016 62.300 -0.639 0.000 0.885 197 V CB 1.837 33.311 31.823 -0.581 0.000 0.999 197 V HN 0.675 nan 8.190 nan 0.000 0.424 198 Y N 5.131 125.299 120.300 -0.219 0.000 2.331 198 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 198 Y C -1.092 174.810 175.900 0.003 0.000 0.992 198 Y CA -0.757 57.318 58.100 -0.041 0.000 1.121 198 Y CB 1.288 39.826 38.460 0.131 0.000 1.184 198 Y HN 0.677 nan 8.280 nan 0.000 0.469 199 Y N 5.458 125.397 120.300 -0.602 0.000 2.334 199 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 199 Y C -0.025 175.556 175.900 -0.533 0.000 0.960 199 Y CA -0.958 56.900 58.100 -0.403 0.000 1.164 199 Y CB 1.242 39.532 38.460 -0.282 0.000 1.155 199 Y HN 0.838 nan 8.280 nan 0.000 0.478 200 G N 3.542 111.806 108.800 -0.894 0.000 2.404 200 G HA2 0.540 4.500 3.960 -0.000 0.000 0.316 200 G HA3 0.540 4.500 3.960 -0.000 0.000 0.316 200 G C -0.165 174.180 174.900 -0.924 0.000 1.074 200 G CA 0.215 44.921 45.100 -0.657 0.000 0.989 200 G HN 1.131 nan 8.290 nan 0.000 0.430 201 G N 1.131 109.570 108.800 -0.602 0.000 2.356 201 G HA2 0.415 4.375 3.960 -0.000 0.000 0.281 201 G HA3 0.415 4.375 3.960 -0.000 0.000 0.281 201 G C -1.721 173.267 174.900 0.147 0.000 1.246 201 G CA -0.758 44.139 45.100 -0.338 0.000 0.889 201 G HN 0.369 nan 8.290 nan 0.000 0.486 202 Y N 0.387 120.926 120.300 0.398 0.000 2.568 202 Y HA 0.461 5.011 4.550 0.000 0.000 0.327 202 Y C 2.042 178.032 175.900 0.150 0.000 1.163 202 Y CA -0.377 57.908 58.100 0.309 0.000 1.219 202 Y CB 0.714 39.292 38.460 0.196 0.000 1.308 202 Y HN 0.719 nan 8.280 nan 0.000 0.503 203 H N -1.101 118.146 119.070 0.296 0.000 2.422 203 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 203 H C -1.503 173.833 175.328 0.014 0.000 1.098 203 H CA 1.469 57.559 56.048 0.071 0.000 1.315 203 H CB -1.691 28.064 29.762 -0.012 0.000 1.382 203 H HN 0.416 nan 8.280 nan 0.000 0.523 204 P HA -0.102 nan 4.420 nan 0.000 0.215 204 P C 1.433 178.711 177.300 -0.037 0.000 1.157 204 P CA 1.659 64.688 63.100 -0.118 0.000 0.868 204 P CB 0.119 31.731 31.700 -0.147 0.000 0.788 205 E N -1.200 118.986 120.200 -0.023 0.000 2.047 205 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 205 E C 1.971 178.287 176.600 -0.473 0.000 0.987 205 E CA 1.065 57.411 56.400 -0.089 0.000 0.799 205 E CB -1.032 28.677 29.700 0.015 0.000 0.752 205 E HN 0.115 nan 8.360 nan 0.000 0.449 206 M N 0.226 119.522 119.600 -0.507 0.000 2.149 206 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 206 M C 1.976 178.017 176.300 -0.432 0.000 1.064 206 M CA 2.104 57.035 55.300 -0.615 0.000 1.102 206 M CB -0.626 31.784 32.600 -0.316 0.000 1.369 206 M HN 0.160 nan 8.290 nan 0.000 0.408 207 G N -0.721 107.939 108.800 -0.234 0.000 2.418 207 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 207 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 207 G C 1.442 176.238 174.900 -0.173 0.000 1.158 207 G CA 0.651 45.656 45.100 -0.157 0.000 0.771 207 G HN 0.479 nan 8.290 nan 0.000 0.545 208 Q N 0.077 119.793 119.800 -0.139 0.000 2.123 208 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 208 Q C 2.719 178.605 176.000 -0.189 0.000 0.966 208 Q CA 0.542 56.319 55.803 -0.043 0.000 0.845 208 Q CB -0.200 28.664 28.738 0.210 0.000 0.907 208 Q HN 0.570 nan 8.270 nan 0.000 0.439 209 I N 0.509 120.745 120.570 -0.556 0.000 2.226 209 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 209 I C 2.221 178.001 176.117 -0.562 0.000 1.100 209 I CA 0.918 61.791 61.300 -0.713 0.000 1.374 209 I CB -0.260 37.137 38.000 -1.005 0.000 1.057 209 I HN 0.140 nan 8.210 nan 0.000 0.413 210 L N 0.047 120.908 121.223 -0.603 0.000 2.046 210 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 210 L C 2.794 179.491 176.870 -0.288 0.000 1.077 210 L CA 1.413 55.906 54.840 -0.578 0.000 0.747 210 L CB -0.597 41.183 42.059 -0.466 0.000 0.896 210 L HN 0.176 nan 8.230 nan 0.000 0.432 211 R N -0.200 120.189 120.500 -0.185 0.000 2.070 211 R HA -0.195 4.145 4.340 -0.000 0.000 0.233 211 R C 2.337 178.605 176.300 -0.055 0.000 1.137 211 R CA 1.650 57.698 56.100 -0.087 0.000 0.945 211 R CB -0.395 29.875 30.300 -0.050 0.000 0.845 211 R HN 0.460 nan 8.270 nan 0.000 0.430 212 Q N -0.041 119.732 119.800 -0.045 0.000 2.124 212 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 212 Q C 2.196 178.200 176.000 0.008 0.000 0.977 212 Q CA 1.465 57.270 55.803 0.003 0.000 0.850 212 Q CB -0.129 28.642 28.738 0.055 0.000 0.901 212 Q HN 0.372 nan 8.270 nan 0.000 0.429 213 A N 1.192 123.997 122.820 -0.025 0.000 1.877 213 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 213 A C 2.032 179.653 177.584 0.061 0.000 1.186 213 A CA 1.180 53.251 52.037 0.056 0.000 0.620 213 A CB -0.270 18.801 19.000 0.118 0.000 0.822 213 A HN 0.111 nan 8.150 nan 0.000 0.443 214 R N -0.270 120.242 120.500 0.020 0.000 2.092 214 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 214 R C 2.349 178.667 176.300 0.028 0.000 1.119 214 R CA 1.350 57.469 56.100 0.033 0.000 0.970 214 R CB -1.423 28.884 30.300 0.012 0.000 0.864 214 R HN 0.528 nan 8.270 nan 0.000 0.440 215 A N 1.085 123.915 122.820 0.018 0.000 1.972 215 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 215 A C 2.041 179.642 177.584 0.028 0.000 1.169 215 A CA 1.637 53.686 52.037 0.020 0.000 0.635 215 A CB -0.384 18.626 19.000 0.016 0.000 0.810 215 A HN 0.302 nan 8.150 nan 0.000 0.446 216 A N -1.651 121.191 122.820 0.036 0.000 2.259 216 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 216 A C 1.753 179.363 177.584 0.043 0.000 1.201 216 A CA 1.109 53.170 52.037 0.041 0.000 0.824 216 A CB -1.137 17.893 19.000 0.050 0.000 0.838 216 A HN 1.856 nan 8.150 nan 0.000 0.485 217 G N -1.621 107.205 108.800 0.043 0.000 2.184 217 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 217 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 217 G C -0.012 174.920 174.900 0.053 0.000 0.975 217 G CA 0.258 45.385 45.100 0.044 0.000 0.642 217 G HN 0.365 nan 8.290 nan 0.000 0.536 218 L N 0.350 121.614 121.223 0.069 0.000 2.453 218 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 218 L C 1.385 178.307 176.870 0.087 0.000 1.182 218 L CA 0.408 55.296 54.840 0.081 0.000 0.858 218 L CB 0.923 43.051 42.059 0.115 0.000 1.120 218 L HN 0.027 nan 8.230 nan 0.000 0.474 219 K N 1.060 121.497 120.400 0.062 0.000 2.372 219 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 219 K C 0.174 176.797 176.600 0.038 0.000 1.022 219 K CA -0.057 56.266 56.287 0.060 0.000 1.125 219 K CB -0.257 32.271 32.500 0.046 0.000 0.855 219 K HN 0.584 nan 8.250 nan 0.000 0.524 220 T N 2.599 117.150 114.554 -0.006 0.000 2.933 220 T HA -0.078 4.272 4.350 -0.000 0.000 0.306 220 T C 0.412 174.977 174.700 -0.226 0.000 1.045 220 T CA 0.400 62.387 62.100 -0.187 0.000 1.143 220 T CB 0.482 69.092 68.868 -0.430 0.000 1.003 220 T HN 0.105 nan 8.240 nan 0.000 0.540 221 Q N 2.237 121.892 119.800 -0.242 0.000 2.274 221 Q HA 0.468 4.807 4.340 -0.000 0.000 0.256 221 Q C -1.497 174.185 176.000 -0.531 0.000 0.927 221 Q CA -0.148 55.577 55.803 -0.130 0.000 0.939 221 Q CB 0.216 29.030 28.738 0.127 0.000 1.201 221 Q HN 0.540 nan 8.270 nan 0.000 0.426 222 F N 2.991 122.783 119.950 -0.263 0.000 2.470 222 F HA 0.607 5.134 4.527 -0.000 0.000 0.329 222 F C 0.165 175.776 175.800 -0.315 0.000 1.072 222 F CA -0.883 56.882 58.000 -0.391 0.000 0.989 222 F CB 1.729 40.578 39.000 -0.252 0.000 1.193 222 F HN 0.497 nan 8.300 nan 0.000 0.481 223 M N 1.240 120.742 119.600 -0.163 0.000 2.433 223 M HA 0.742 5.222 4.480 -0.000 0.000 0.290 223 M C -1.123 175.056 176.300 -0.202 0.000 1.173 223 M CA -0.193 55.102 55.300 -0.010 0.000 0.905 223 M CB 2.350 35.135 32.600 0.309 0.000 1.692 223 M HN 0.719 nan 8.290 nan 0.000 0.462 224 G N 2.940 111.645 108.800 -0.159 0.000 2.695 224 G HA2 0.811 4.771 3.960 -0.000 0.000 0.290 224 G HA3 0.811 4.771 3.960 -0.000 0.000 0.290 224 G C -3.473 171.369 174.900 -0.097 0.000 1.410 224 G CA -1.064 43.861 45.100 -0.293 0.000 0.844 224 G HN 0.435 nan 8.290 nan 0.000 0.478 225 P HA 0.190 nan 4.420 nan 0.000 0.302 225 P C 0.460 177.866 177.300 0.176 0.000 1.307 225 P CA -0.258 62.910 63.100 0.112 0.000 0.754 225 P CB 1.360 33.118 31.700 0.097 0.000 1.298 226 E N 0.088 120.446 120.200 0.263 0.000 2.265 226 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 226 E C 1.740 178.463 176.600 0.205 0.000 0.996 226 E CA 1.840 58.377 56.400 0.229 0.000 0.832 226 E CB -1.534 28.379 29.700 0.355 0.000 0.756 226 E HN 0.606 nan 8.360 nan 0.000 0.491 227 G N 0.713 109.736 108.800 0.371 0.000 2.625 227 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.214 227 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.214 227 G C 1.421 176.617 174.900 0.493 0.000 1.132 227 G CA 0.606 45.980 45.100 0.457 0.000 0.782 227 G HN 0.264 nan 8.290 nan 0.000 0.538 228 V N -0.093 119.955 119.914 0.224 0.000 3.645 228 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 228 V C 1.590 177.478 176.094 -0.344 0.000 1.356 228 V CA 0.602 62.932 62.300 0.051 0.000 1.051 228 V CB 0.595 32.436 31.823 0.030 0.000 0.828 228 V HN 0.342 nan 8.190 nan 0.000 0.441 229 A N 2.680 125.240 122.820 -0.433 0.000 3.078 229 A HA 0.573 4.893 4.320 -0.000 0.000 0.279 229 A C 0.132 177.127 177.584 -0.983 0.000 1.594 229 A CA -0.060 51.349 52.037 -1.046 0.000 1.301 229 A CB -0.956 17.730 19.000 -0.524 0.000 1.162 229 A HN 0.756 nan 8.150 nan 0.000 0.585 230 N N -2.068 116.092 118.700 -0.899 0.000 2.927 230 N HA 0.301 5.041 4.740 -0.000 0.000 0.248 230 N C 0.375 175.954 175.510 0.115 0.000 1.443 230 N CA -0.243 52.690 53.050 -0.196 0.000 0.870 230 N CB 0.811 39.189 38.487 -0.182 0.000 1.444 230 N HN 0.325 nan 8.380 nan 0.000 0.519 231 V N -2.462 117.577 119.914 0.207 0.000 2.594 231 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 231 V C 1.450 177.582 176.094 0.063 0.000 1.069 231 V CA 2.021 64.439 62.300 0.196 0.000 1.082 231 V CB -1.035 30.860 31.823 0.120 0.000 0.680 231 V HN 0.632 nan 8.190 nan 0.000 0.469 232 S N 0.766 116.406 115.700 -0.099 0.000 2.402 232 S HA 0.009 4.479 4.470 -0.000 0.000 0.229 232 S C 1.863 176.444 174.600 -0.031 0.000 1.021 232 S CA 1.553 59.682 58.200 -0.118 0.000 0.974 232 S CB -0.394 62.618 63.200 -0.312 0.000 0.800 232 S HN 0.605 nan 8.310 nan 0.000 0.484 233 L N 1.848 123.028 121.223 -0.071 0.000 2.017 233 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 233 L C 2.005 178.915 176.870 0.066 0.000 1.073 233 L CA 1.781 56.617 54.840 -0.007 0.000 0.745 233 L CB -1.377 40.585 42.059 -0.162 0.000 0.894 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 S N 0.377 116.189 115.700 0.186 0.000 2.399 234 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 234 S C 1.590 176.258 174.600 0.114 0.000 1.022 234 S CA 1.715 60.050 58.200 0.225 0.000 0.983 234 S CB -0.468 62.921 63.200 0.314 0.000 0.803 234 S HN 0.595 nan 8.310 nan 0.000 0.480 235 N N 0.690 119.440 118.700 0.084 0.000 2.270 235 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 235 N C 1.582 177.117 175.510 0.042 0.000 1.016 235 N CA 0.939 54.021 53.050 0.054 0.000 0.870 235 N CB -0.127 38.385 38.487 0.041 0.000 0.979 235 N HN 0.330 nan 8.380 nan 0.000 0.431 236 I N 0.765 121.360 120.570 0.042 0.000 2.235 236 I HA -0.117 4.053 4.170 -0.000 0.000 0.241 236 I C 2.322 178.446 176.117 0.010 0.000 1.085 236 I CA 0.711 62.027 61.300 0.027 0.000 1.378 236 I CB -0.164 37.853 38.000 0.029 0.000 1.076 236 I HN 0.115 nan 8.210 nan 0.000 0.415 237 A N 0.331 123.155 122.820 0.006 0.000 2.072 237 A HA 0.274 4.594 4.320 -0.000 0.000 0.216 237 A C 1.739 179.327 177.584 0.008 0.000 1.156 237 A CA 0.965 52.993 52.037 -0.015 0.000 0.701 237 A CB -0.894 18.083 19.000 -0.039 0.000 0.816 237 A HN 0.523 nan 8.150 nan 0.000 0.458 238 G N -0.193 108.627 108.800 0.033 0.000 2.596 238 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.295 238 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.295 238 G C 0.741 175.666 174.900 0.041 0.000 1.240 238 G CA 0.884 46.006 45.100 0.036 0.000 0.985 238 G HN 0.539 nan 8.290 nan 0.000 0.555 239 E N 0.546 120.765 120.200 0.032 0.000 2.267 239 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 239 E C 2.642 179.262 176.600 0.033 0.000 0.998 239 E CA 1.847 58.269 56.400 0.036 0.000 0.830 239 E CB -0.575 29.142 29.700 0.030 0.000 0.751 239 E HN 0.411 nan 8.360 nan 0.000 0.491 240 S N -0.594 115.115 115.700 0.014 0.000 2.507 240 S HA -0.022 4.448 4.470 -0.000 0.000 0.235 240 S C 1.667 176.260 174.600 -0.013 0.000 0.988 240 S CA 0.667 58.860 58.200 -0.012 0.000 0.944 240 S CB -0.070 63.097 63.200 -0.054 0.000 0.762 240 S HN 0.482 nan 8.310 nan 0.000 0.526 241 A N 0.776 123.616 122.820 0.033 0.000 2.081 241 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 241 A C 0.912 178.564 177.584 0.114 0.000 1.158 241 A CA 0.216 52.304 52.037 0.086 0.000 0.724 241 A CB 0.054 19.171 19.000 0.195 0.000 0.826 241 A HN 0.250 nan 8.150 nan 0.000 0.463 242 E N -0.474 119.777 120.200 0.084 0.000 2.384 242 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 242 E C 1.097 177.732 176.600 0.059 0.000 1.012 242 E CA 1.102 57.542 56.400 0.066 0.000 0.901 242 E CB 0.681 30.434 29.700 0.089 0.000 0.967 242 E HN 0.599 nan 8.360 nan 0.000 0.435 243 G N 2.657 111.473 108.800 0.026 0.000 2.254 243 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.225 243 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.225 243 G C 0.171 175.123 174.900 0.086 0.000 1.003 243 G CA 0.098 45.235 45.100 0.062 0.000 0.622 243 G HN 0.461 nan 8.290 nan 0.000 0.507 244 L N 2.159 123.438 121.223 0.093 0.000 2.540 244 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 244 L C 0.545 177.491 176.870 0.126 0.000 1.212 244 L CA 0.180 55.088 54.840 0.113 0.000 0.893 244 L CB 0.340 42.457 42.059 0.097 0.000 1.138 244 L HN 0.254 nan 8.230 nan 0.000 0.491 245 L N 6.130 127.431 121.223 0.130 0.000 2.325 245 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 245 L C -0.377 176.563 176.870 0.116 0.000 1.054 245 L CA -0.677 54.239 54.840 0.127 0.000 0.804 245 L CB 1.632 43.791 42.059 0.168 0.000 1.200 245 L HN 0.635 nan 8.230 nan 0.000 0.436 246 V N -0.914 119.083 119.914 0.139 0.000 3.114 246 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 246 V C -0.349 175.871 176.094 0.210 0.000 1.168 246 V CA -0.648 61.737 62.300 0.142 0.000 1.015 246 V CB 1.915 33.799 31.823 0.102 0.000 1.050 246 V HN 0.762 nan 8.190 nan 0.000 0.433 247 T N 0.697 115.379 114.554 0.214 0.000 2.824 247 T HA 0.875 5.225 4.350 -0.000 0.000 0.280 247 T C -0.586 174.336 174.700 0.369 0.000 0.995 247 T CA -0.530 61.745 62.100 0.292 0.000 1.009 247 T CB 1.507 70.497 68.868 0.203 0.000 0.955 247 T HN 1.476 nan 8.240 nan 0.000 0.452 248 K N 0.713 121.426 120.400 0.520 0.000 2.642 248 K HA 0.591 4.911 4.320 -0.000 0.000 0.290 248 K C -3.580 173.264 176.600 0.406 0.000 1.006 248 K CA -2.015 54.546 56.287 0.457 0.000 0.869 248 K CB 0.473 33.039 32.500 0.110 0.000 1.499 248 K HN 0.244 nan 8.250 nan 0.000 0.403 249 P HA -0.050 nan 4.420 nan 0.000 0.270 249 P C -0.974 176.258 177.300 -0.113 0.000 1.223 249 P CA -0.293 62.857 63.100 0.083 0.000 0.785 249 P CB 0.548 32.450 31.700 0.336 0.000 0.923 250 K N 2.250 122.436 120.400 -0.357 0.000 2.397 250 K HA -0.016 4.304 4.320 -0.000 0.000 0.265 250 K C -0.066 176.127 176.600 -0.678 0.000 0.982 250 K CA 0.090 56.117 56.287 -0.433 0.000 0.931 250 K CB 0.035 32.147 32.500 -0.645 0.000 0.943 250 K HN 0.334 nan 8.250 nan 0.000 0.501 251 N N 3.722 122.180 118.700 -0.403 0.000 2.671 251 N HA -0.002 4.738 4.740 -0.000 0.000 0.274 251 N C -0.039 175.184 175.510 -0.480 0.000 1.188 251 N CA 0.179 53.009 53.050 -0.367 0.000 1.065 251 N CB -0.075 38.297 38.487 -0.193 0.000 1.415 251 N HN 0.475 nan 8.380 nan 0.000 0.511 252 Y N 0.622 120.664 120.300 -0.430 0.000 2.403 252 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 252 Y C 2.005 177.243 175.900 -1.103 0.000 1.143 252 Y CA 0.767 58.453 58.100 -0.689 0.000 1.257 252 Y CB -0.108 37.954 38.460 -0.664 0.000 0.984 252 Y HN 0.431 nan 8.280 nan 0.000 0.550 253 D N -0.142 119.634 120.400 -1.040 0.000 2.378 253 D HA -0.161 4.479 4.640 -0.000 0.000 0.222 253 D C 1.043 177.138 176.300 -0.342 0.000 0.980 253 D CA 0.819 54.377 54.000 -0.737 0.000 0.907 253 D CB -0.416 40.333 40.800 -0.085 0.000 0.899 253 D HN 0.447 nan 8.370 nan 0.000 0.527 254 Q N 0.046 119.668 119.800 -0.298 0.000 2.282 254 Q HA 0.177 4.517 4.340 -0.000 0.000 0.206 254 Q C 0.039 175.942 176.000 -0.161 0.000 0.878 254 Q CA -0.167 55.531 55.803 -0.175 0.000 0.944 254 Q CB 1.489 30.148 28.738 -0.132 0.000 1.100 254 Q HN 0.101 nan 8.270 nan 0.000 0.509 255 V N 3.045 122.834 119.914 -0.208 0.000 2.470 255 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 255 V C -1.482 174.541 176.094 -0.118 0.000 1.040 255 V CA -0.857 61.358 62.300 -0.142 0.000 1.008 255 V CB 0.938 32.684 31.823 -0.129 0.000 0.990 255 V HN 0.108 nan 8.190 nan 0.000 0.477 256 P HA -0.252 nan 4.420 nan 0.000 0.217 256 P C 1.561 178.835 177.300 -0.043 0.000 1.158 256 P CA 2.006 65.075 63.100 -0.052 0.000 0.887 256 P CB 0.163 31.840 31.700 -0.038 0.000 0.792 257 A N -0.791 122.004 122.820 -0.042 0.000 2.024 257 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 257 A C 1.928 179.495 177.584 -0.029 0.000 1.164 257 A CA 1.739 53.760 52.037 -0.027 0.000 0.643 257 A CB -1.197 17.790 19.000 -0.021 0.000 0.806 257 A HN 0.173 nan 8.150 nan 0.000 0.451 258 N N -0.554 118.107 118.700 -0.064 0.000 2.412 258 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 258 N C 1.355 176.875 175.510 0.017 0.000 1.101 258 N CA 0.647 53.666 53.050 -0.052 0.000 0.881 258 N CB -0.118 38.227 38.487 -0.238 0.000 0.969 258 N HN 0.643 nan 8.380 nan 0.000 0.459 259 K N 1.352 121.750 120.400 -0.003 0.000 2.089 259 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 259 K C -0.929 175.705 176.600 0.057 0.000 1.048 259 K CA 1.475 57.777 56.287 0.026 0.000 0.926 259 K CB -0.451 32.053 32.500 0.006 0.000 0.714 259 K HN 0.081 nan 8.250 nan 0.000 0.448 260 P HA -0.143 nan 4.420 nan 0.000 0.216 260 P C 1.050 178.396 177.300 0.076 0.000 1.150 260 P CA 1.267 64.400 63.100 0.054 0.000 0.837 260 P CB 0.052 31.780 31.700 0.046 0.000 0.786 261 I N -1.577 119.053 120.570 0.100 0.000 2.286 261 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 261 I C 2.200 178.408 176.117 0.152 0.000 1.104 261 I CA 1.073 62.440 61.300 0.113 0.000 1.397 261 I CB -0.743 37.304 38.000 0.078 0.000 1.072 261 I HN -0.195 nan 8.210 nan 0.000 0.417 262 V N 0.998 121.055 119.914 0.238 0.000 2.287 262 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 262 V C 2.055 178.221 176.094 0.121 0.000 1.053 262 V CA 2.095 64.531 62.300 0.227 0.000 1.027 262 V CB -0.658 31.286 31.823 0.201 0.000 0.646 262 V HN 0.418 nan 8.190 nan 0.000 0.447 263 D N 0.214 120.668 120.400 0.089 0.000 2.178 263 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 263 D C 2.178 178.510 176.300 0.053 0.000 0.974 263 D CA 1.533 55.569 54.000 0.060 0.000 0.841 263 D CB -0.242 40.586 40.800 0.046 0.000 0.953 263 D HN 0.468 nan 8.370 nan 0.000 0.478 264 A N 0.577 123.432 122.820 0.058 0.000 1.930 264 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 264 A C 2.331 179.940 177.584 0.041 0.000 1.175 264 A CA 0.652 52.718 52.037 0.048 0.000 0.627 264 A CB -0.498 18.534 19.000 0.054 0.000 0.815 264 A HN 0.162 nan 8.150 nan 0.000 0.443 265 I N -0.762 119.835 120.570 0.045 0.000 2.233 265 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 265 I C 2.439 178.579 176.117 0.038 0.000 1.093 265 I CA 1.311 62.630 61.300 0.032 0.000 1.380 265 I CB -0.256 37.754 38.000 0.016 0.000 1.067 265 I HN 0.243 nan 8.210 nan 0.000 0.413 266 K N 1.031 121.460 120.400 0.048 0.000 2.063 266 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 266 K C 2.210 178.830 176.600 0.034 0.000 1.048 266 K CA 1.496 57.809 56.287 0.043 0.000 0.928 266 K CB -0.289 32.238 32.500 0.046 0.000 0.713 266 K HN 0.296 nan 8.250 nan 0.000 0.442 267 A N 1.576 124.415 122.820 0.033 0.000 2.084 267 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 267 A C 1.503 179.102 177.584 0.025 0.000 1.161 267 A CA 1.502 53.555 52.037 0.027 0.000 0.653 267 A CB -0.208 18.808 19.000 0.027 0.000 0.802 267 A HN 0.224 nan 8.150 nan 0.000 0.457 268 K N -1.399 119.017 120.400 0.027 0.000 2.387 268 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 268 K C -0.350 176.266 176.600 0.027 0.000 1.022 268 K CA -0.045 56.257 56.287 0.026 0.000 1.128 268 K CB 0.409 32.925 32.500 0.026 0.000 0.853 268 K HN 0.193 nan 8.250 nan 0.000 0.523 269 K N 1.231 121.647 120.400 0.027 0.000 3.117 269 K HA -0.181 4.139 4.320 -0.000 0.000 0.269 269 K C -0.772 175.846 176.600 0.031 0.000 1.098 269 K CA 0.755 57.058 56.287 0.026 0.000 0.785 269 K CB -1.705 30.809 32.500 0.023 0.000 1.242 269 K HN 0.340 nan 8.250 nan 0.000 0.491 270 Q N -0.424 119.396 119.800 0.034 0.000 2.378 270 Q HA 0.401 4.741 4.340 -0.000 0.000 0.276 270 Q C -0.780 175.245 176.000 0.041 0.000 1.083 270 Q CA -1.139 54.686 55.803 0.037 0.000 0.856 270 Q CB 1.619 30.378 28.738 0.036 0.000 1.383 270 Q HN 0.111 nan 8.270 nan 0.000 0.458 271 D N 1.577 122.003 120.400 0.045 0.000 2.317 271 D HA 0.184 4.824 4.640 -0.000 0.000 0.234 271 D C -1.909 174.428 176.300 0.061 0.000 1.112 271 D CA -1.925 52.109 54.000 0.056 0.000 0.840 271 D CB 1.269 42.104 40.800 0.058 0.000 1.078 271 D HN 0.225 nan 8.370 nan 0.000 0.486 272 P HA 0.056 nan 4.420 nan 0.000 0.268 272 P C 0.630 178.116 177.300 0.310 0.000 1.329 272 P CA 0.028 63.210 63.100 0.136 0.000 0.899 272 P CB 0.348 32.162 31.700 0.189 0.000 1.378 273 S N -1.250 114.583 115.700 0.222 0.000 2.470 273 S HA 0.125 4.595 4.470 -0.000 0.000 0.225 273 S C 1.388 176.137 174.600 0.248 0.000 1.006 273 S CA 0.115 58.457 58.200 0.237 0.000 0.934 273 S CB -1.112 62.163 63.200 0.125 0.000 0.778 273 S HN 0.170 nan 8.310 nan 0.000 0.517 274 G N 0.573 109.484 108.800 0.184 0.000 2.398 274 G HA2 0.506 4.466 3.960 -0.000 0.000 0.246 274 G HA3 0.506 4.466 3.960 -0.000 0.000 0.246 274 G C 1.002 175.995 174.900 0.155 0.000 1.289 274 G CA -0.174 44.992 45.100 0.109 0.000 0.869 274 G HN 0.449 nan 8.290 nan 0.000 0.543 275 A N 2.568 125.399 122.820 0.018 0.000 1.978 275 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 275 A C 1.789 179.508 177.584 0.224 0.000 1.170 275 A CA 1.284 53.406 52.037 0.142 0.000 0.636 275 A CB -0.378 18.589 19.000 -0.055 0.000 0.810 275 A HN 0.601 nan 8.150 nan 0.000 0.448 276 F N -0.608 119.456 119.950 0.190 0.000 2.699 276 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 276 F C 2.120 177.943 175.800 0.038 0.000 1.154 276 F CA -0.182 57.888 58.000 0.116 0.000 1.457 276 F CB -1.036 38.011 39.000 0.078 0.000 1.106 276 F HN 0.017 nan 8.300 nan 0.000 0.585 277 V N -1.173 118.785 119.914 0.074 0.000 2.307 277 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 277 V C 2.014 177.885 176.094 -0.372 0.000 1.045 277 V CA 1.719 63.878 62.300 -0.235 0.000 1.024 277 V CB -0.723 30.789 31.823 -0.518 0.000 0.651 277 V HN 0.369 nan 8.190 nan 0.000 0.449 278 W N 0.493 121.900 121.300 0.178 0.000 2.409 278 W HA -0.113 4.547 4.660 -0.000 0.000 0.299 278 W C 2.805 179.386 176.519 0.103 0.000 1.203 278 W CA 1.559 58.974 57.345 0.118 0.000 1.298 278 W CB -1.179 28.358 29.460 0.127 0.000 1.127 278 W HN 0.329 nan 8.180 nan 0.000 0.528 279 T N -3.567 111.183 114.554 0.327 0.000 2.915 279 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 279 T C 1.515 176.321 174.700 0.177 0.000 1.071 279 T CA 1.772 64.018 62.100 0.243 0.000 1.132 279 T CB -0.823 68.228 68.868 0.304 0.000 0.878 279 T HN -0.019 nan 8.240 nan 0.000 0.479 280 T N 0.546 115.194 114.554 0.156 0.000 2.851 280 T HA 0.047 4.397 4.350 -0.000 0.000 0.262 280 T C 1.440 176.179 174.700 0.065 0.000 1.043 280 T CA 0.926 63.074 62.100 0.080 0.000 1.140 280 T CB -0.555 68.341 68.868 0.046 0.000 0.872 280 T HN 0.447 nan 8.240 nan 0.000 0.446 281 Y N 2.346 122.612 120.300 -0.057 0.000 2.128 281 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 281 Y C 2.561 178.464 175.900 0.004 0.000 1.154 281 Y CA 1.022 59.082 58.100 -0.067 0.000 1.149 281 Y CB -0.779 37.611 38.460 -0.117 0.000 0.976 281 Y HN 0.185 nan 8.280 nan 0.000 0.505 282 A N 0.172 123.175 122.820 0.306 0.000 1.940 282 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 282 A C 2.417 180.103 177.584 0.169 0.000 1.176 282 A CA 1.925 54.100 52.037 0.230 0.000 0.631 282 A CB -1.442 17.648 19.000 0.151 0.000 0.814 282 A HN 0.592 nan 8.150 nan 0.000 0.446 283 A N -0.546 122.349 122.820 0.125 0.000 1.898 283 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 283 A C 2.024 179.621 177.584 0.021 0.000 1.181 283 A CA 1.443 53.535 52.037 0.092 0.000 0.620 283 A CB -0.420 18.616 19.000 0.060 0.000 0.819 283 A HN 0.386 nan 8.150 nan 0.000 0.442 284 L N -0.195 121.004 121.223 -0.041 0.000 2.083 284 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 284 L C 2.622 179.440 176.870 -0.087 0.000 1.083 284 L CA 1.864 56.636 54.840 -0.115 0.000 0.752 284 L CB -1.519 40.398 42.059 -0.236 0.000 0.899 284 L HN 0.560 nan 8.230 nan 0.000 0.433 285 Q N -1.185 118.599 119.800 -0.026 0.000 2.167 285 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 285 Q C 2.332 178.375 176.000 0.072 0.000 0.970 285 Q CA 1.574 57.400 55.803 0.038 0.000 0.855 285 Q CB 0.044 28.866 28.738 0.141 0.000 0.911 285 Q HN 0.427 nan 8.270 nan 0.000 0.438 286 S N 1.012 116.775 115.700 0.105 0.000 2.357 286 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 286 S C 1.815 176.411 174.600 -0.007 0.000 1.031 286 S CA 0.727 59.001 58.200 0.124 0.000 0.982 286 S CB -0.210 63.099 63.200 0.182 0.000 0.853 286 S HN 0.237 nan 8.310 nan 0.000 0.458 287 L N 2.159 123.346 121.223 -0.060 0.000 2.083 287 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 287 L C 2.436 179.215 176.870 -0.151 0.000 1.083 287 L CA 1.821 56.578 54.840 -0.138 0.000 0.752 287 L CB -0.785 41.180 42.059 -0.156 0.000 0.899 287 L HN 0.342 nan 8.230 nan 0.000 0.433 288 Q N -0.645 119.092 119.800 -0.104 0.000 2.061 288 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 288 Q C 2.134 178.086 176.000 -0.080 0.000 0.984 288 Q CA 2.111 57.854 55.803 -0.100 0.000 0.846 288 Q CB -0.270 28.428 28.738 -0.066 0.000 0.902 288 Q HN 0.634 nan 8.270 nan 0.000 0.421 289 A N 0.485 123.297 122.820 -0.014 0.000 1.908 289 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 289 A C 2.283 179.821 177.584 -0.077 0.000 1.181 289 A CA 1.821 53.876 52.037 0.030 0.000 0.627 289 A CB -1.351 17.763 19.000 0.190 0.000 0.818 289 A HN 0.629 nan 8.150 nan 0.000 0.445 290 G N -0.477 108.286 108.800 -0.061 0.000 2.402 290 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 290 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 290 G C 1.504 176.259 174.900 -0.242 0.000 1.162 290 G CA 0.869 45.880 45.100 -0.148 0.000 0.777 290 G HN 0.429 nan 8.290 nan 0.000 0.539 291 L N 0.624 121.702 121.223 -0.241 0.000 2.265 291 L HA -0.043 4.296 4.340 -0.000 0.000 0.215 291 L C 2.410 179.161 176.870 -0.199 0.000 1.117 291 L CA 0.466 55.152 54.840 -0.255 0.000 0.782 291 L CB -0.273 41.612 42.059 -0.290 0.000 0.914 291 L HN 0.170 nan 8.230 nan 0.000 0.441 292 N N -0.588 117.993 118.700 -0.199 0.000 2.459 292 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 292 N C 1.655 177.035 175.510 -0.217 0.000 1.046 292 N CA 0.793 53.738 53.050 -0.175 0.000 0.904 292 N CB 0.233 38.633 38.487 -0.146 0.000 0.964 292 N HN 0.456 nan 8.380 nan 0.000 0.444 293 Q N -0.755 118.859 119.800 -0.311 0.000 2.390 293 Q HA 0.189 4.529 4.340 -0.000 0.000 0.216 293 Q C 0.469 176.354 176.000 -0.193 0.000 0.916 293 Q CA 0.302 55.909 55.803 -0.326 0.000 0.911 293 Q CB 0.712 29.080 28.738 -0.617 0.000 1.035 293 Q HN 0.052 nan 8.270 nan 0.000 0.541 294 S N 0.269 115.868 115.700 -0.169 0.000 2.567 294 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 294 S C -1.226 173.332 174.600 -0.069 0.000 1.152 294 S CA -0.356 57.789 58.200 -0.091 0.000 0.835 294 S CB 1.146 64.310 63.200 -0.059 0.000 1.115 294 S HN 0.175 nan 8.310 nan 0.000 0.459 295 D N 1.043 121.438 120.400 -0.008 0.000 2.349 295 D HA 0.155 4.795 4.640 -0.000 0.000 0.214 295 D C 0.130 176.528 176.300 0.163 0.000 1.063 295 D CA -0.007 54.038 54.000 0.075 0.000 0.847 295 D CB -0.206 40.650 40.800 0.093 0.000 0.933 295 D HN 0.475 nan 8.370 nan 0.000 0.513 296 D N 0.380 120.829 120.400 0.082 0.000 2.264 296 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 296 D C -1.634 174.722 176.300 0.094 0.000 1.113 296 D CA -1.995 52.050 54.000 0.076 0.000 0.871 296 D CB 1.990 42.809 40.800 0.031 0.000 1.167 296 D HN -0.252 nan 8.370 nan 0.000 0.447 297 P HA -0.166 nan 4.420 nan 0.000 0.215 297 P C 0.803 178.122 177.300 0.031 0.000 1.157 297 P CA 1.611 64.760 63.100 0.083 0.000 0.874 297 P CB 0.125 31.837 31.700 0.020 0.000 0.790 298 A N -0.203 122.626 122.820 0.015 0.000 1.898 298 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 298 A C 2.157 179.752 177.584 0.017 0.000 1.181 298 A CA 1.414 53.456 52.037 0.008 0.000 0.620 298 A CB -1.030 17.972 19.000 0.004 0.000 0.819 298 A HN 0.081 nan 8.150 nan 0.000 0.442 299 E N 0.042 120.257 120.200 0.024 0.000 2.110 299 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 299 E C 1.971 178.602 176.600 0.051 0.000 0.988 299 E CA 1.068 57.489 56.400 0.035 0.000 0.804 299 E CB -0.403 29.312 29.700 0.024 0.000 0.745 299 E HN 0.734 nan 8.360 nan 0.000 0.458 300 I N 1.210 121.796 120.570 0.027 0.000 2.179 300 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 300 I C 2.542 178.661 176.117 0.004 0.000 1.088 300 I CA 1.153 62.462 61.300 0.016 0.000 1.357 300 I CB -0.350 37.629 38.000 -0.035 0.000 1.051 300 I HN 0.003 nan 8.210 nan 0.000 0.409 301 A N 0.626 123.427 122.820 -0.032 0.000 1.902 301 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 301 A C 2.398 179.948 177.584 -0.057 0.000 1.181 301 A CA 2.026 54.012 52.037 -0.085 0.000 0.623 301 A CB -0.568 18.396 19.000 -0.060 0.000 0.818 301 A HN 0.381 nan 8.150 nan 0.000 0.443 302 K N -1.768 118.633 120.400 0.000 0.000 2.057 302 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 302 K C 1.948 178.559 176.600 0.018 0.000 1.049 302 K CA 1.729 58.025 56.287 0.016 0.000 0.931 302 K CB -0.391 32.132 32.500 0.037 0.000 0.714 302 K HN 0.552 nan 8.250 nan 0.000 0.440 303 Y N 1.463 121.741 120.300 -0.037 0.000 2.145 303 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 303 Y C 1.809 177.699 175.900 -0.016 0.000 1.145 303 Y CA 1.655 59.741 58.100 -0.023 0.000 1.148 303 Y CB -0.134 38.305 38.460 -0.036 0.000 0.981 303 Y HN 0.002 nan 8.280 nan 0.000 0.507 304 L N 0.149 121.280 121.223 -0.153 0.000 2.083 304 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 304 L C 2.291 179.122 176.870 -0.066 0.000 1.083 304 L CA 1.650 56.343 54.840 -0.245 0.000 0.752 304 L CB -0.486 41.230 42.059 -0.572 0.000 0.899 304 L HN 0.182 nan 8.230 nan 0.000 0.433 305 K N -0.022 120.341 120.400 -0.062 0.000 2.211 305 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 305 K C 1.892 178.520 176.600 0.046 0.000 1.050 305 K CA 1.109 57.442 56.287 0.077 0.000 0.945 305 K CB -0.088 32.438 32.500 0.043 0.000 0.732 305 K HN 0.259 nan 8.250 nan 0.000 0.451 306 A N 0.915 123.697 122.820 -0.064 0.000 2.275 306 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 306 A C -0.329 177.173 177.584 -0.137 0.000 1.201 306 A CA 0.112 52.099 52.037 -0.083 0.000 0.843 306 A CB 0.009 18.956 19.000 -0.088 0.000 0.873 306 A HN 0.221 nan 8.150 nan 0.000 0.492 307 N N -1.209 117.376 118.700 -0.193 0.000 2.308 307 N HA 0.399 5.139 4.740 -0.000 0.000 0.283 307 N C -1.062 174.446 175.510 -0.003 0.000 1.105 307 N CA -0.363 52.578 53.050 -0.182 0.000 0.840 307 N CB 1.804 40.005 38.487 -0.476 0.000 1.633 307 N HN -0.010 nan 8.380 nan 0.000 0.476 308 S N 0.366 116.081 115.700 0.026 0.000 2.592 308 S HA 0.486 4.956 4.470 -0.000 0.000 0.271 308 S C -0.305 174.367 174.600 0.119 0.000 1.326 308 S CA -0.565 57.669 58.200 0.057 0.000 1.024 308 S CB 0.718 63.917 63.200 -0.002 0.000 0.921 308 S HN 0.270 nan 8.310 nan 0.000 0.527 309 V N 2.290 122.298 119.914 0.156 0.000 2.531 309 V HA 0.299 4.419 4.120 -0.000 0.000 0.301 309 V C -0.255 175.903 176.094 0.107 0.000 1.034 309 V CA -0.916 61.498 62.300 0.190 0.000 0.865 309 V CB 1.970 33.992 31.823 0.333 0.000 0.995 309 V HN 0.772 nan 8.190 nan 0.000 0.424 310 D N 3.200 123.655 120.400 0.092 0.000 2.351 310 D HA 0.507 5.147 4.640 -0.000 0.000 0.251 310 D C 0.176 176.527 176.300 0.084 0.000 1.137 310 D CA 0.415 54.453 54.000 0.063 0.000 0.879 310 D CB 1.760 42.593 40.800 0.055 0.000 1.181 310 D HN 0.842 nan 8.370 nan 0.000 0.448 311 T N -1.665 112.926 114.554 0.063 0.000 2.696 311 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 311 T C 1.367 176.095 174.700 0.047 0.000 1.095 311 T CA -0.358 61.799 62.100 0.094 0.000 1.026 311 T CB 0.635 69.565 68.868 0.102 0.000 1.390 311 T HN 0.051 nan 8.240 nan 0.000 0.513 312 V N -1.208 118.744 119.914 0.063 0.000 3.026 312 V HA 0.096 4.216 4.120 -0.000 0.000 0.265 312 V C 1.807 177.833 176.094 -0.114 0.000 1.121 312 V CA 1.328 63.628 62.300 0.000 0.000 1.142 312 V CB -1.398 30.461 31.823 0.061 0.000 0.730 312 V HN 0.782 nan 8.190 nan 0.000 0.503 313 M N 0.784 120.260 119.600 -0.207 0.000 2.431 313 M HA 0.528 5.008 4.480 -0.000 0.000 0.237 313 M C 1.048 177.259 176.300 -0.149 0.000 1.130 313 M CA 0.765 55.766 55.300 -0.499 0.000 1.002 313 M CB 0.341 32.599 32.600 -0.570 0.000 1.524 313 M HN 0.665 nan 8.290 nan 0.000 0.482 314 G N 1.643 110.406 108.800 -0.062 0.000 2.631 314 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.504 314 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.504 314 G C -3.169 171.711 174.900 -0.033 0.000 1.306 314 G CA -1.267 43.819 45.100 -0.023 0.000 0.897 314 G HN 0.108 nan 8.290 nan 0.000 0.520 315 P HA 0.441 nan 4.420 nan 0.000 0.276 315 P C -0.020 177.208 177.300 -0.120 0.000 1.243 315 P CA 0.021 63.092 63.100 -0.049 0.000 0.768 315 P CB 0.656 32.337 31.700 -0.032 0.000 0.856 316 L N 3.531 124.636 121.223 -0.196 0.000 2.334 316 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 316 L C 0.635 177.133 176.870 -0.620 0.000 1.036 316 L CA -0.271 54.286 54.840 -0.473 0.000 0.807 316 L CB 1.428 43.078 42.059 -0.681 0.000 1.231 316 L HN 0.310 nan 8.230 nan 0.000 0.438 317 T N 0.036 114.185 114.554 -0.675 0.000 2.916 317 T HA 0.471 4.821 4.350 -0.000 0.000 0.298 317 T C -1.048 173.363 174.700 -0.481 0.000 1.031 317 T CA -0.596 61.261 62.100 -0.406 0.000 0.993 317 T CB 1.474 70.246 68.868 -0.159 0.000 1.045 317 T HN 0.352 nan 8.240 nan 0.000 0.454 318 W N 2.395 123.698 121.300 0.005 0.000 2.639 318 W HA 0.393 5.053 4.660 -0.000 0.000 0.347 318 W C -0.065 176.461 176.519 0.010 0.000 1.067 318 W CA -0.743 56.609 57.345 0.013 0.000 1.218 318 W CB 1.619 31.084 29.460 0.008 0.000 1.393 318 W HN 0.736 nan 8.180 nan 0.000 0.557 319 D N -0.217 120.320 120.400 0.229 0.000 2.466 319 D HA 0.057 4.696 4.640 -0.000 0.000 0.262 319 D C 0.797 177.183 176.300 0.143 0.000 1.177 319 D CA -0.248 53.837 54.000 0.142 0.000 1.035 319 D CB 0.689 41.549 40.800 0.100 0.000 1.105 319 D HN 0.213 nan 8.370 nan 0.000 0.551 320 E N -0.713 119.544 120.200 0.095 0.000 2.333 320 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 320 E C 1.310 177.955 176.600 0.076 0.000 1.007 320 E CA 0.859 57.305 56.400 0.077 0.000 0.845 320 E CB -0.167 29.567 29.700 0.056 0.000 0.766 320 E HN 0.685 nan 8.360 nan 0.000 0.507 321 K N -1.092 119.359 120.400 0.086 0.000 2.374 321 K HA 0.232 4.552 4.320 -0.000 0.000 0.196 321 K C 1.073 177.732 176.600 0.099 0.000 1.023 321 K CA 0.660 56.995 56.287 0.080 0.000 1.103 321 K CB 0.574 33.112 32.500 0.062 0.000 0.848 321 K HN 0.020 nan 8.250 nan 0.000 0.528 322 G N 1.038 109.918 108.800 0.134 0.000 2.159 322 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.227 322 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.227 322 G C -0.780 174.308 174.900 0.312 0.000 0.986 322 G CA -0.071 45.128 45.100 0.165 0.000 0.651 322 G HN 0.414 nan 8.290 nan 0.000 0.523 323 D N 0.156 120.713 120.400 0.262 0.000 2.229 323 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 323 D C 0.950 177.353 176.300 0.171 0.000 1.027 323 D CA -0.390 53.739 54.000 0.214 0.000 0.923 323 D CB 1.312 42.186 40.800 0.124 0.000 1.174 323 D HN 0.163 nan 8.370 nan 0.000 0.443 324 L N 1.799 123.042 121.223 0.033 0.000 2.410 324 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 324 L C 0.977 177.827 176.870 -0.033 0.000 1.152 324 L CA 0.070 54.815 54.840 -0.158 0.000 0.855 324 L CB 0.376 42.353 42.059 -0.136 0.000 1.129 324 L HN 0.050 nan 8.230 nan 0.000 0.463 325 K N 1.960 122.314 120.400 -0.075 0.000 2.218 325 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 325 K C 0.940 177.548 176.600 0.014 0.000 1.022 325 K CA 0.338 56.621 56.287 -0.006 0.000 0.946 325 K CB 1.062 33.550 32.500 -0.021 0.000 1.000 325 K HN 0.845 nan 8.250 nan 0.000 0.468 326 G N 2.634 111.464 108.800 0.050 0.000 2.187 326 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 326 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 326 G C -0.058 174.881 174.900 0.066 0.000 1.000 326 G CA 0.108 45.235 45.100 0.045 0.000 0.718 326 G HN 0.593 nan 8.290 nan 0.000 0.519 327 F N 1.156 121.090 119.950 -0.027 0.000 2.471 327 F HA 0.555 5.082 4.527 -0.000 0.000 0.353 327 F C 0.594 176.381 175.800 -0.023 0.000 1.113 327 F CA 0.097 58.068 58.000 -0.048 0.000 1.262 327 F CB 0.672 39.628 39.000 -0.073 0.000 1.146 327 F HN 0.205 nan 8.300 nan 0.000 0.578 328 E N 4.532 124.351 120.200 -0.635 0.000 2.292 328 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 328 E C -1.543 174.808 176.600 -0.416 0.000 0.881 328 E CA -0.773 55.467 56.400 -0.268 0.000 0.754 328 E CB 1.682 31.293 29.700 -0.149 0.000 1.201 328 E HN 0.393 nan 8.360 nan 0.000 0.425 329 F N 0.934 120.917 119.950 0.056 0.000 2.394 329 F HA 0.477 5.004 4.527 -0.000 0.000 0.340 329 F C 1.103 176.963 175.800 0.099 0.000 1.105 329 F CA -0.228 57.863 58.000 0.151 0.000 1.124 329 F CB 1.422 40.581 39.000 0.264 0.000 1.145 329 F HN 0.418 nan 8.300 nan 0.000 0.505 330 G N 1.280 110.276 108.800 0.326 0.000 2.488 330 G HA2 0.562 4.522 3.960 -0.000 0.000 0.318 330 G HA3 0.562 4.522 3.960 -0.000 0.000 0.318 330 G C -1.413 173.571 174.900 0.140 0.000 1.188 330 G CA -0.669 44.503 45.100 0.119 0.000 0.944 330 G HN 0.454 nan 8.290 nan 0.000 0.495 331 V N 0.664 120.453 119.914 -0.208 0.000 2.398 331 V HA 0.589 4.709 4.120 -0.000 0.000 0.286 331 V C -0.832 175.038 176.094 -0.373 0.000 1.026 331 V CA -0.311 61.865 62.300 -0.206 0.000 0.868 331 V CB 0.544 32.060 31.823 -0.510 0.000 0.982 331 V HN 0.497 nan 8.190 nan 0.000 0.443 332 F N 1.282 121.202 119.950 -0.050 0.000 2.620 332 F HA 0.540 5.067 4.527 -0.000 0.000 0.320 332 F C 0.102 175.918 175.800 0.027 0.000 1.069 332 F CA -1.113 56.898 58.000 0.017 0.000 0.953 332 F CB 1.471 40.533 39.000 0.103 0.000 1.322 332 F HN 0.319 nan 8.300 nan 0.000 0.479 333 D N 1.084 121.626 120.400 0.236 0.000 2.232 333 D HA 0.051 4.691 4.640 -0.000 0.000 0.242 333 D C -0.936 175.339 176.300 -0.042 0.000 1.093 333 D CA -0.059 53.980 54.000 0.066 0.000 0.845 333 D CB 1.304 42.108 40.800 0.006 0.000 1.124 333 D HN 0.387 nan 8.370 nan 0.000 0.467 334 W N 3.514 124.675 121.300 -0.232 0.000 2.375 334 W HA 0.190 4.850 4.660 -0.000 0.000 0.336 334 W C -0.509 175.719 176.519 -0.485 0.000 1.160 334 W CA -0.167 57.043 57.345 -0.225 0.000 1.266 334 W CB 1.090 30.499 29.460 -0.085 0.000 1.195 334 W HN 0.383 nan 8.180 nan 0.000 0.599 335 H N 1.847 120.636 119.070 -0.468 0.000 2.797 335 H HA 0.287 4.843 4.556 -0.000 0.000 0.372 335 H C 0.690 175.904 175.328 -0.190 0.000 1.168 335 H CA -0.026 55.884 56.048 -0.230 0.000 1.163 335 H CB 1.839 31.456 29.762 -0.242 0.000 1.778 335 H HN 0.513 nan 8.280 nan 0.000 0.551 336 A N 1.410 124.276 122.820 0.076 0.000 2.131 336 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 336 A C 2.005 179.604 177.584 0.025 0.000 1.158 336 A CA 1.573 53.655 52.037 0.075 0.000 0.665 336 A CB -0.439 18.599 19.000 0.063 0.000 0.795 336 A HN 0.622 nan 8.150 nan 0.000 0.460 337 N N -0.303 118.380 118.700 -0.028 0.000 2.149 337 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 337 N C 1.263 176.698 175.510 -0.124 0.000 1.019 337 N CA 1.828 54.828 53.050 -0.084 0.000 0.857 337 N CB -0.301 38.105 38.487 -0.135 0.000 0.997 337 N HN 0.756 nan 8.380 nan 0.000 0.426 338 G N -1.214 107.430 108.800 -0.261 0.000 2.134 338 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.209 338 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.209 338 G C 0.078 174.607 174.900 -0.618 0.000 0.993 338 G CA 0.666 45.621 45.100 -0.241 0.000 0.669 338 G HN 0.688 nan 8.290 nan 0.000 0.519 339 T N -2.296 111.782 114.554 -0.795 0.000 2.942 339 T HA 0.929 5.279 4.350 -0.000 0.000 0.289 339 T C -0.174 174.075 174.700 -0.752 0.000 1.044 339 T CA 0.098 61.821 62.100 -0.628 0.000 1.023 339 T CB 2.592 71.278 68.868 -0.305 0.000 1.123 339 T HN 1.807 nan 8.240 nan 0.000 0.512 340 A N 1.597 124.197 122.820 -0.368 0.000 2.374 340 A HA 0.795 5.115 4.320 -0.000 0.000 0.305 340 A C 0.097 177.797 177.584 0.195 0.000 1.053 340 A CA -0.855 51.142 52.037 -0.067 0.000 0.726 340 A CB 1.218 20.170 19.000 -0.079 0.000 1.229 340 A HN 1.288 nan 8.150 nan 0.000 0.431 341 T N -0.469 114.297 114.554 0.353 0.000 2.856 341 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 341 T C -0.616 174.260 174.700 0.292 0.000 1.008 341 T CA -0.665 61.622 62.100 0.310 0.000 0.997 341 T CB 0.986 69.999 68.868 0.242 0.000 0.992 341 T HN 0.497 nan 8.240 nan 0.000 0.454 342 D N 1.889 122.353 120.400 0.106 0.000 2.533 342 D HA 0.419 5.059 4.640 -0.000 0.000 0.236 342 D C 0.567 176.822 176.300 -0.074 0.000 1.137 342 D CA 0.495 54.376 54.000 -0.198 0.000 0.867 342 D CB 0.369 41.037 40.800 -0.219 0.000 1.170 342 D HN 0.896 nan 8.370 nan 0.000 0.474 343 A N 3.034 125.782 122.820 -0.121 0.000 2.351 343 A HA 0.320 4.640 4.320 -0.000 0.000 0.257 343 A C 0.695 178.324 177.584 0.074 0.000 1.087 343 A CA -0.660 51.385 52.037 0.013 0.000 0.798 343 A CB 0.451 19.418 19.000 -0.055 0.000 1.033 343 A HN 0.504 nan 8.150 nan 0.000 0.488 344 K N 0.000 120.483 120.400 0.138 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.350 56.287 0.105 0.000 0.838 344 K CB 0.000 32.545 32.500 0.074 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543