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 3ojk_1_A DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKG 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.592 176.600 -0.014 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 5 I N 5.347 125.915 120.570 -0.004 0.000 2.337 5 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 5 I C -2.104 174.012 176.117 -0.002 0.000 1.046 5 I CA -1.876 59.415 61.300 -0.015 0.000 1.324 5 I CB 0.832 38.825 38.000 -0.012 0.000 1.409 5 I HN 0.075 nan 8.210 nan 0.000 0.494 6 P HA 0.098 nan 4.420 nan 0.000 0.274 6 P C -0.938 176.331 177.300 -0.053 0.000 1.231 6 P CA -0.702 62.375 63.100 -0.038 0.000 0.790 6 P CB 0.872 32.538 31.700 -0.056 0.000 0.951 7 K N 3.043 123.418 120.400 -0.041 0.000 2.316 7 K HA 0.299 4.618 4.320 -0.001 0.000 0.289 7 K C -2.105 174.424 176.600 -0.120 0.000 1.070 7 K CA -1.681 54.576 56.287 -0.050 0.000 0.928 7 K CB -0.353 32.147 32.500 -0.001 0.000 1.039 7 K HN 0.279 nan 8.250 nan 0.000 0.480 8 P HA -0.075 nan 4.420 nan 0.000 0.268 8 P C 0.609 177.823 177.300 -0.145 0.000 1.208 8 P CA -0.461 62.459 63.100 -0.302 0.000 0.777 8 P CB 0.808 32.096 31.700 -0.686 0.000 0.875 9 V N 1.013 120.865 119.914 -0.104 0.000 2.358 9 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 9 V C 1.259 177.339 176.094 -0.023 0.000 1.047 9 V CA 1.860 64.131 62.300 -0.049 0.000 1.035 9 V CB -1.206 30.593 31.823 -0.039 0.000 0.658 9 V HN 0.699 nan 8.190 nan 0.000 0.452 10 A N 2.117 124.915 122.820 -0.036 0.000 2.498 10 A HA 0.310 4.630 4.320 -0.001 0.000 0.239 10 A C -1.941 175.723 177.584 0.133 0.000 1.068 10 A CA -0.756 51.298 52.037 0.029 0.000 0.766 10 A CB -0.563 18.452 19.000 0.025 0.000 1.003 10 A HN 0.336 nan 8.150 nan 0.000 0.497 11 P HA 0.262 nan 4.420 nan 0.000 0.268 11 P C -0.101 177.242 177.300 0.072 0.000 1.205 11 P CA 0.204 63.351 63.100 0.077 0.000 0.771 11 P CB 0.641 32.349 31.700 0.013 0.000 0.858 12 A N 5.871 128.646 122.820 -0.075 0.000 2.445 12 A HA 0.412 4.731 4.320 -0.001 0.000 0.242 12 A C -1.846 175.531 177.584 -0.345 0.000 1.075 12 A CA -1.175 50.557 52.037 -0.508 0.000 0.777 12 A CB -1.153 17.499 19.000 -0.579 0.000 1.013 12 A HN 0.452 nan 8.150 nan 0.000 0.493 13 P HA 0.068 nan 4.420 nan 0.000 0.269 13 P C -0.851 176.308 177.300 -0.235 0.000 1.215 13 P CA -0.122 62.813 63.100 -0.274 0.000 0.780 13 P CB 0.530 32.028 31.700 -0.337 0.000 0.898 14 D N 2.334 122.643 120.400 -0.151 0.000 2.393 14 D HA 0.216 4.855 4.640 -0.001 0.000 0.232 14 D C -0.237 175.998 176.300 -0.108 0.000 1.192 14 D CA -0.290 53.630 54.000 -0.134 0.000 0.882 14 D CB -0.579 40.167 40.800 -0.091 0.000 1.038 14 D HN 0.185 nan 8.370 nan 0.000 0.499 15 I N 4.901 125.374 120.570 -0.163 0.000 2.371 15 I HA 0.069 4.239 4.170 -0.001 0.000 0.290 15 I C 1.603 177.638 176.117 -0.138 0.000 1.028 15 I CA -0.574 60.654 61.300 -0.121 0.000 1.345 15 I CB 1.593 39.462 38.000 -0.218 0.000 1.407 15 I HN 0.314 nan 8.210 nan 0.000 0.501 16 L N 6.103 127.293 121.223 -0.055 0.000 2.068 16 L HA 0.112 4.451 4.340 -0.001 0.000 0.204 16 L C 0.746 177.592 176.870 -0.040 0.000 1.076 16 L CA 0.887 55.702 54.840 -0.041 0.000 0.753 16 L CB -0.199 41.856 42.059 -0.007 0.000 0.910 16 L HN 0.711 nan 8.230 nan 0.000 0.439 17 R N -1.576 118.925 120.500 0.002 0.000 2.829 17 R HA 0.253 4.593 4.340 -0.001 0.000 0.283 17 R C -0.907 175.463 176.300 0.116 0.000 1.013 17 R CA -0.835 55.285 56.100 0.032 0.000 0.848 17 R CB 0.138 30.426 30.300 -0.019 0.000 1.291 17 R HN 0.038 nan 8.270 nan 0.000 0.496 18 C N 0.131 119.441 119.300 0.018 0.000 2.653 18 C HA 0.755 5.214 4.460 -0.001 0.000 0.421 18 C C 1.266 176.086 174.990 -0.283 0.000 1.334 18 C CA 0.336 59.143 59.018 -0.352 0.000 1.885 18 C CB 0.187 27.381 27.740 -0.911 0.000 2.645 18 C HN 0.927 nan 8.230 nan 0.000 0.601 19 A N 2.627 125.325 122.820 -0.203 0.000 1.975 19 A HA 0.596 4.916 4.320 -0.001 0.000 0.197 19 A C 0.246 177.922 177.584 0.154 0.000 1.537 19 A CA 0.623 52.670 52.037 0.017 0.000 0.972 19 A CB 0.098 19.233 19.000 0.225 0.000 1.019 19 A HN 1.671 nan 8.150 nan 0.000 0.488 20 Y N -3.279 117.060 120.300 0.066 0.000 2.677 20 Y HA 0.712 5.261 4.550 -0.001 0.000 0.334 20 Y C -0.921 175.042 175.900 0.104 0.000 1.196 20 Y CA -1.161 57.004 58.100 0.108 0.000 1.059 20 Y CB 0.521 39.096 38.460 0.192 0.000 1.315 20 Y HN 0.443 nan 8.280 nan 0.000 0.455 21 A N 1.669 124.592 122.820 0.172 0.000 2.386 21 A HA 0.615 4.935 4.320 -0.001 0.000 0.311 21 A C -1.376 176.235 177.584 0.044 0.000 1.068 21 A CA -0.782 51.187 52.037 -0.114 0.000 0.743 21 A CB 1.661 20.571 19.000 -0.149 0.000 1.258 21 A HN 0.791 nan 8.150 nan 0.000 0.429 22 E N 2.432 122.588 120.200 -0.074 0.000 2.109 22 E HA 0.530 4.879 4.350 -0.001 0.000 0.278 22 E C -1.470 175.035 176.600 -0.158 0.000 0.954 22 E CA -0.287 56.075 56.400 -0.064 0.000 0.779 22 E CB 0.617 30.309 29.700 -0.014 0.000 1.093 22 E HN 0.619 nan 8.360 nan 0.000 0.401 23 L N 4.870 125.982 121.223 -0.185 0.000 2.313 23 L HA 0.392 4.731 4.340 -0.001 0.000 0.283 23 L C -0.441 176.355 176.870 -0.123 0.000 1.013 23 L CA -1.128 53.572 54.840 -0.233 0.000 0.816 23 L CB 1.793 43.647 42.059 -0.341 0.000 1.236 23 L HN 0.359 nan 8.230 nan 0.000 0.419 24 V N 4.290 124.170 119.914 -0.056 0.000 2.530 24 V HA 0.296 4.415 4.120 -0.001 0.000 0.282 24 V C 0.231 176.399 176.094 0.124 0.000 1.048 24 V CA -0.420 61.889 62.300 0.015 0.000 0.997 24 V CB 1.455 33.286 31.823 0.013 0.000 0.987 24 V HN 0.555 nan 8.190 nan 0.000 0.477 25 V N 1.781 121.744 119.914 0.081 0.000 2.914 25 V HA 0.639 4.758 4.120 -0.001 0.000 0.314 25 V C 0.669 176.787 176.094 0.040 0.000 1.084 25 V CA 0.143 62.501 62.300 0.097 0.000 0.963 25 V CB 1.735 33.623 31.823 0.109 0.000 1.025 25 V HN 0.829 nan 8.190 nan 0.000 0.432 26 T N -2.229 112.336 114.554 0.017 0.000 3.035 26 T HA 0.150 4.500 4.350 -0.001 0.000 0.259 26 T C 0.393 175.095 174.700 0.003 0.000 1.078 26 T CA 1.193 63.293 62.100 0.000 0.000 1.132 26 T CB -0.083 68.773 68.868 -0.020 0.000 0.900 26 T HN 0.847 nan 8.240 nan 0.000 0.480 27 D N 0.249 120.654 120.400 0.010 0.000 2.402 27 D HA 0.256 4.896 4.640 -0.001 0.000 0.252 27 D C 0.520 176.837 176.300 0.028 0.000 1.294 27 D CA -0.634 53.373 54.000 0.012 0.000 0.948 27 D CB 1.644 42.445 40.800 0.002 0.000 1.202 27 D HN 0.012 nan 8.370 nan 0.000 0.561 28 L N 4.247 125.486 121.223 0.027 0.000 2.083 28 L HA 0.035 4.375 4.340 -0.001 0.000 0.209 28 L C 2.151 179.049 176.870 0.046 0.000 1.083 28 L CA 2.184 57.045 54.840 0.036 0.000 0.752 28 L CB -0.370 41.702 42.059 0.022 0.000 0.899 28 L HN 0.534 nan 8.230 nan 0.000 0.433 29 A N -0.840 122.000 122.820 0.033 0.000 1.898 29 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 29 A C 2.313 179.924 177.584 0.045 0.000 1.181 29 A CA 1.725 53.782 52.037 0.033 0.000 0.620 29 A CB -0.413 18.598 19.000 0.019 0.000 0.819 29 A HN 0.443 nan 8.150 nan 0.000 0.442 30 K N -0.051 120.374 120.400 0.041 0.000 2.057 30 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 30 K C 2.312 178.964 176.600 0.085 0.000 1.050 30 K CA 1.472 57.785 56.287 0.044 0.000 0.935 30 K CB -0.212 32.296 32.500 0.014 0.000 0.715 30 K HN 0.418 nan 8.250 nan 0.000 0.439 31 S N 0.937 116.704 115.700 0.113 0.000 2.383 31 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 31 S C 1.901 176.689 174.600 0.313 0.000 1.026 31 S CA 0.917 59.258 58.200 0.236 0.000 0.981 31 S CB -0.135 63.218 63.200 0.255 0.000 0.818 31 S HN 0.292 nan 8.310 nan 0.000 0.472 32 R N 1.815 122.425 120.500 0.184 0.000 2.081 32 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 32 R C 2.299 178.669 176.300 0.118 0.000 1.131 32 R CA 1.401 57.588 56.100 0.144 0.000 0.960 32 R CB -0.421 29.921 30.300 0.071 0.000 0.856 32 R HN 0.438 nan 8.270 nan 0.000 0.436 33 N N -0.135 118.621 118.700 0.094 0.000 2.104 33 N HA -0.226 4.514 4.740 -0.001 0.000 0.190 33 N C 1.778 177.321 175.510 0.055 0.000 1.024 33 N CA 1.472 54.556 53.050 0.057 0.000 0.853 33 N CB -0.167 38.352 38.487 0.052 0.000 1.008 33 N HN 0.178 nan 8.380 nan 0.000 0.424 34 F N 0.823 120.722 119.950 -0.085 0.000 2.084 34 F HA -0.146 4.380 4.527 -0.001 0.000 0.296 34 F C 1.813 177.461 175.800 -0.254 0.000 1.111 34 F CA 1.448 59.322 58.000 -0.211 0.000 1.224 34 F CB -0.607 38.188 39.000 -0.341 0.000 0.991 34 F HN 0.034 nan 8.300 nan 0.000 0.471 35 Y N -0.821 119.507 120.300 0.046 0.000 2.337 35 Y HA -0.079 4.470 4.550 -0.001 0.000 0.293 35 Y C 2.275 178.061 175.900 -0.190 0.000 1.123 35 Y CA 1.377 59.412 58.100 -0.108 0.000 1.201 35 Y CB -0.689 37.783 38.460 0.021 0.000 1.011 35 Y HN -0.081 nan 8.280 nan 0.000 0.545 36 V N -0.803 119.116 119.914 0.010 0.000 2.403 36 V HA -0.122 3.997 4.120 -0.001 0.000 0.239 36 V C 1.646 177.667 176.094 -0.121 0.000 1.041 36 V CA 1.526 63.782 62.300 -0.073 0.000 1.051 36 V CB -0.351 31.452 31.823 -0.033 0.000 0.704 36 V HN 0.205 nan 8.190 nan 0.000 0.472 37 D N 0.402 120.747 120.400 -0.091 0.000 2.103 37 D HA -0.089 4.550 4.640 -0.001 0.000 0.199 37 D C 2.143 178.357 176.300 -0.143 0.000 0.978 37 D CA 1.303 55.245 54.000 -0.096 0.000 0.829 37 D CB -0.082 40.686 40.800 -0.054 0.000 0.981 37 D HN 0.278 nan 8.370 nan 0.000 0.464 38 V N 0.964 120.757 119.914 -0.202 0.000 2.302 38 V HA -0.110 4.009 4.120 -0.001 0.000 0.243 38 V C 2.499 178.398 176.094 -0.326 0.000 1.036 38 V CA 1.049 63.188 62.300 -0.269 0.000 1.020 38 V CB -0.313 31.291 31.823 -0.364 0.000 0.657 38 V HN 0.132 nan 8.190 nan 0.000 0.453 39 L N 0.079 121.049 121.223 -0.422 0.000 2.446 39 L HA 0.314 4.654 4.340 -0.001 0.000 0.219 39 L C 1.742 178.427 176.870 -0.309 0.000 1.116 39 L CA 0.913 55.517 54.840 -0.393 0.000 0.844 39 L CB -0.344 41.422 42.059 -0.488 0.000 0.970 39 L HN 0.605 nan 8.230 nan 0.000 0.457 40 G N 0.813 109.444 108.800 -0.282 0.000 2.136 40 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 40 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 40 G C 0.218 174.857 174.900 -0.436 0.000 0.989 40 G CA -0.205 44.707 45.100 -0.313 0.000 0.682 40 G HN 0.188 nan 8.290 nan 0.000 0.522 41 L N 0.976 121.999 121.223 -0.332 0.000 2.473 41 L HA 0.324 4.663 4.340 -0.001 0.000 0.268 41 L C 0.961 177.618 176.870 -0.355 0.000 1.215 41 L CA -0.526 54.138 54.840 -0.293 0.000 0.823 41 L CB 0.381 42.325 42.059 -0.191 0.000 1.099 41 L HN 0.206 nan 8.230 nan 0.000 0.483 42 H N 1.431 120.501 119.070 -0.001 0.000 2.467 42 H HA 0.225 4.780 4.556 -0.001 0.000 0.326 42 H C -0.618 174.716 175.328 0.011 0.000 1.094 42 H CA -0.692 55.367 56.048 0.018 0.000 1.253 42 H CB 1.645 31.433 29.762 0.043 0.000 1.439 42 H HN 0.203 nan 8.280 nan 0.000 0.479 43 V N 3.469 123.439 119.914 0.094 0.000 2.439 43 V HA -0.055 4.065 4.120 -0.001 0.000 0.271 43 V C 1.109 177.240 176.094 0.060 0.000 1.040 43 V CA 0.270 62.607 62.300 0.062 0.000 1.002 43 V CB 1.061 32.902 31.823 0.029 0.000 1.000 43 V HN 0.839 nan 8.190 nan 0.000 0.477 44 S N 3.436 119.161 115.700 0.043 0.000 2.439 44 S HA 0.138 4.607 4.470 -0.001 0.000 0.224 44 S C -0.091 174.565 174.600 0.094 0.000 1.029 44 S CA 0.612 58.782 58.200 -0.049 0.000 0.946 44 S CB 0.047 63.030 63.200 -0.363 0.000 0.797 44 S HN 0.744 nan 8.310 nan 0.000 0.504 45 Y N 0.243 120.558 120.300 0.025 0.000 2.573 45 Y HA 0.500 5.049 4.550 -0.001 0.000 0.328 45 Y C -1.558 174.429 175.900 0.144 0.000 1.170 45 Y CA -1.029 57.100 58.100 0.047 0.000 1.078 45 Y CB 1.008 39.430 38.460 -0.063 0.000 1.341 45 Y HN -0.001 nan 8.280 nan 0.000 0.459 46 E N 3.405 123.167 120.200 -0.730 0.000 2.343 46 E HA 0.509 4.858 4.350 -0.001 0.000 0.278 46 E C -1.902 174.392 176.600 -0.511 0.000 0.910 46 E CA -0.585 55.603 56.400 -0.353 0.000 0.757 46 E CB 2.032 31.608 29.700 -0.206 0.000 1.218 46 E HN 0.687 nan 8.360 nan 0.000 0.435 47 D N 1.383 121.710 120.400 -0.122 0.000 3.009 47 D HA 0.159 4.798 4.640 -0.001 0.000 0.318 47 D C 0.279 176.582 176.300 0.005 0.000 1.273 47 D CA -0.469 53.503 54.000 -0.048 0.000 1.001 47 D CB 0.131 40.980 40.800 0.082 0.000 1.411 47 D HN 0.260 nan 8.370 nan 0.000 0.577 48 E N -0.648 119.566 120.200 0.024 0.000 2.427 48 E HA 0.050 4.399 4.350 -0.001 0.000 0.196 48 E C 0.407 177.024 176.600 0.028 0.000 1.028 48 E CA 0.501 56.913 56.400 0.020 0.000 0.864 48 E CB -0.144 29.568 29.700 0.019 0.000 0.813 48 E HN 0.356 nan 8.360 nan 0.000 0.514 49 N N 0.148 118.876 118.700 0.047 0.000 2.332 49 N HA 0.064 4.803 4.740 -0.001 0.000 0.190 49 N C 0.059 175.589 175.510 0.033 0.000 1.117 49 N CA 0.242 53.318 53.050 0.042 0.000 0.883 49 N CB 1.094 39.613 38.487 0.054 0.000 1.089 49 N HN 0.138 nan 8.380 nan 0.000 0.480 50 Q N 0.238 120.075 119.800 0.061 0.000 2.377 50 Q HA 0.539 4.878 4.340 -0.001 0.000 0.279 50 Q C -1.204 174.828 176.000 0.054 0.000 1.049 50 Q CA -0.430 55.383 55.803 0.016 0.000 0.825 50 Q CB 3.042 31.811 28.738 0.050 0.000 1.401 50 Q HN 0.003 nan 8.270 nan 0.000 0.404 51 I N 1.751 122.283 120.570 -0.064 0.000 2.447 51 I HA 0.371 4.541 4.170 -0.001 0.000 0.287 51 I C -1.311 174.735 176.117 -0.119 0.000 1.023 51 I CA -0.780 60.518 61.300 -0.003 0.000 1.083 51 I CB 1.185 39.171 38.000 -0.022 0.000 1.245 51 I HN 0.535 nan 8.210 nan 0.000 0.434 52 Y N 6.589 126.883 120.300 -0.010 0.000 2.342 52 Y HA 0.598 5.147 4.550 -0.001 0.000 0.338 52 Y C -0.205 175.677 175.900 -0.031 0.000 0.965 52 Y CA -0.591 57.477 58.100 -0.052 0.000 1.159 52 Y CB 1.312 39.808 38.460 0.060 0.000 1.157 52 Y HN 0.313 nan 8.280 nan 0.000 0.486 53 L N 5.006 126.272 121.223 0.071 0.000 2.341 53 L HA 0.747 5.086 4.340 -0.001 0.000 0.267 53 L C -0.526 176.418 176.870 0.123 0.000 1.009 53 L CA -1.117 53.762 54.840 0.065 0.000 0.819 53 L CB 2.368 44.418 42.059 -0.014 0.000 1.323 53 L HN 0.618 nan 8.230 nan 0.000 0.425 54 R N -0.005 120.570 120.500 0.125 0.000 2.808 54 R HA 0.689 5.028 4.340 -0.001 0.000 0.272 54 R C -0.806 175.615 176.300 0.202 0.000 0.995 54 R CA -0.708 55.485 56.100 0.155 0.000 0.917 54 R CB 1.789 32.138 30.300 0.082 0.000 1.217 54 R HN 0.644 nan 8.270 nan 0.000 0.471 55 S N 0.885 116.724 115.700 0.232 0.000 2.624 55 S HA 0.108 4.577 4.470 -0.001 0.000 0.263 55 S C 0.694 175.455 174.600 0.269 0.000 1.287 55 S CA -0.695 57.666 58.200 0.268 0.000 0.990 55 S CB 0.365 63.756 63.200 0.319 0.000 0.950 55 S HN 0.589 nan 8.310 nan 0.000 0.561 56 F N 1.222 121.244 119.950 0.121 0.000 2.161 56 F HA -0.016 4.510 4.527 -0.001 0.000 0.300 56 F C 2.118 177.942 175.800 0.040 0.000 1.089 56 F CA 1.794 59.813 58.000 0.031 0.000 1.282 56 F CB -0.285 38.771 39.000 0.094 0.000 1.010 56 F HN 0.761 nan 8.300 nan 0.000 0.485 57 E N -0.577 119.707 120.200 0.139 0.000 2.476 57 E HA 0.004 4.353 4.350 -0.001 0.000 0.196 57 E C 0.108 176.734 176.600 0.043 0.000 1.029 57 E CA -0.174 56.266 56.400 0.067 0.000 0.896 57 E CB 0.167 29.967 29.700 0.167 0.000 1.012 57 E HN 0.189 nan 8.360 nan 0.000 0.475 58 E N 0.436 120.656 120.200 0.034 0.000 2.331 58 E HA 0.032 4.381 4.350 -0.001 0.000 0.272 58 E C 0.045 176.640 176.600 -0.007 0.000 1.036 58 E CA -0.193 56.200 56.400 -0.010 0.000 0.864 58 E CB 0.439 30.122 29.700 -0.027 0.000 1.035 58 E HN 0.136 nan 8.360 nan 0.000 0.408 59 F N 4.106 123.980 119.950 -0.127 0.000 2.727 59 F HA 0.328 4.854 4.527 -0.001 0.000 0.302 59 F C 0.553 176.235 175.800 -0.195 0.000 1.107 59 F CA -0.663 57.235 58.000 -0.171 0.000 1.277 59 F CB -0.480 38.377 39.000 -0.238 0.000 1.079 59 F HN 0.372 nan 8.300 nan 0.000 0.594 60 I N -0.722 119.293 120.570 -0.925 0.000 3.079 60 I HA 0.120 4.289 4.170 -0.001 0.000 0.295 60 I C 2.078 178.040 176.117 -0.258 0.000 1.094 60 I CA -0.393 60.560 61.300 -0.578 0.000 1.295 60 I CB 0.251 37.922 38.000 -0.549 0.000 1.443 60 I HN 0.120 nan 8.210 nan 0.000 0.607 61 H N 2.084 120.978 119.070 -0.293 0.000 2.387 61 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 61 H C -0.206 175.080 175.328 -0.070 0.000 1.099 61 H CA 1.949 57.891 56.048 -0.178 0.000 1.315 61 H CB 0.151 29.811 29.762 -0.171 0.000 1.380 61 H HN 0.820 nan 8.280 nan 0.000 0.513 62 H N -3.243 115.800 119.070 -0.045 0.000 3.024 62 H HA 0.123 4.679 4.556 -0.001 0.000 0.324 62 H C -0.781 174.564 175.328 0.029 0.000 1.347 62 H CA -0.546 55.488 56.048 -0.024 0.000 1.182 62 H CB 0.326 30.126 29.762 0.063 0.000 1.889 62 H HN 0.030 nan 8.280 nan 0.000 0.528 63 N N -0.123 118.741 118.700 0.274 0.000 2.250 63 N HA 0.180 4.919 4.740 -0.001 0.000 0.190 63 N C -0.623 175.109 175.510 0.370 0.000 1.116 63 N CA 0.024 53.256 53.050 0.304 0.000 0.881 63 N CB 1.032 39.702 38.487 0.305 0.000 1.006 63 N HN 0.249 nan 8.380 nan 0.000 0.491 64 L N 0.941 122.339 121.223 0.292 0.000 2.505 64 L HA 0.464 4.803 4.340 -0.001 0.000 0.266 64 L C -1.736 175.064 176.870 -0.118 0.000 0.954 64 L CA -0.790 54.127 54.840 0.129 0.000 0.852 64 L CB 1.931 44.044 42.059 0.091 0.000 1.282 64 L HN -0.296 nan 8.230 nan 0.000 0.403 65 V N 5.870 125.650 119.914 -0.223 0.000 2.417 65 V HA 0.500 4.619 4.120 -0.001 0.000 0.291 65 V C -0.220 175.664 176.094 -0.351 0.000 1.024 65 V CA -0.551 61.446 62.300 -0.505 0.000 0.861 65 V CB 1.609 33.012 31.823 -0.699 0.000 0.985 65 V HN 0.573 nan 8.190 nan 0.000 0.436 66 L N 4.483 125.500 121.223 -0.343 0.000 2.265 66 L HA 0.561 4.901 4.340 -0.001 0.000 0.289 66 L C 0.082 176.840 176.870 -0.186 0.000 1.033 66 L CA -0.039 54.667 54.840 -0.222 0.000 0.814 66 L CB 1.465 43.423 42.059 -0.168 0.000 1.203 66 L HN 0.582 nan 8.230 nan 0.000 0.423 67 T N 2.803 117.278 114.554 -0.131 0.000 2.792 67 T HA 0.205 4.555 4.350 -0.001 0.000 0.280 67 T C -0.134 174.545 174.700 -0.035 0.000 0.990 67 T CA -0.637 61.410 62.100 -0.089 0.000 0.960 67 T CB 1.650 70.467 68.868 -0.086 0.000 0.939 67 T HN 0.414 nan 8.240 nan 0.000 0.439 68 K N 2.320 122.710 120.400 -0.016 0.000 2.412 68 K HA 0.487 4.806 4.320 -0.001 0.000 0.281 68 K C 0.220 176.821 176.600 0.002 0.000 1.027 68 K CA -0.061 56.226 56.287 0.001 0.000 0.989 68 K CB 0.095 32.599 32.500 0.006 0.000 0.935 68 K HN 0.830 nan 8.250 nan 0.000 0.475 69 G N 3.198 112.002 108.800 0.005 0.000 2.608 69 G HA2 0.289 4.249 3.960 -0.001 0.000 0.291 69 G HA3 0.289 4.249 3.960 -0.001 0.000 0.291 69 G C -2.498 172.403 174.900 0.002 0.000 1.425 69 G CA -0.912 44.190 45.100 0.004 0.000 0.787 69 G HN 0.461 nan 8.290 nan 0.000 0.484 70 P HA 0.121 nan 4.420 nan 0.000 0.224 70 P C 0.208 177.501 177.300 -0.011 0.000 1.157 70 P CA 0.537 63.633 63.100 -0.007 0.000 0.799 70 P CB 0.690 32.386 31.700 -0.007 0.000 0.809 71 V N 0.878 120.787 119.914 -0.008 0.000 2.443 71 V HA 0.521 4.641 4.120 -0.001 0.000 0.293 71 V C 0.227 176.324 176.094 0.005 0.000 1.021 71 V CA -1.439 60.854 62.300 -0.012 0.000 0.848 71 V CB 1.158 32.972 31.823 -0.016 0.000 0.998 71 V HN 0.094 nan 8.190 nan 0.000 0.424 72 A N 4.086 126.905 122.820 -0.002 0.000 2.520 72 A HA 0.753 5.072 4.320 -0.001 0.000 0.245 72 A C 0.499 178.154 177.584 0.117 0.000 1.072 72 A CA 0.857 52.925 52.037 0.050 0.000 0.761 72 A CB 0.116 19.046 19.000 -0.115 0.000 1.004 72 A HN 1.949 nan 8.150 nan 0.000 0.499 73 A N 1.644 124.608 122.820 0.240 0.000 2.549 73 A HA 0.515 4.835 4.320 -0.001 0.000 0.291 73 A C -1.055 176.534 177.584 0.008 0.000 1.034 73 A CA -0.608 51.518 52.037 0.149 0.000 0.655 73 A CB 0.134 19.152 19.000 0.030 0.000 1.299 73 A HN 1.941 nan 8.150 nan 0.000 0.427 74 L N 0.907 122.096 121.223 -0.057 0.000 2.361 74 L HA 0.497 4.836 4.340 -0.001 0.000 0.278 74 L C 1.113 177.913 176.870 -0.115 0.000 1.113 74 L CA 0.583 55.340 54.840 -0.138 0.000 0.849 74 L CB 0.492 42.478 42.059 -0.121 0.000 1.155 74 L HN 0.858 nan 8.230 nan 0.000 0.452 75 K N 3.941 124.261 120.400 -0.133 0.000 2.242 75 K HA 0.458 4.778 4.320 -0.001 0.000 0.200 75 K C -0.164 176.341 176.600 -0.158 0.000 1.050 75 K CA 0.671 56.887 56.287 -0.119 0.000 0.981 75 K CB 0.360 32.805 32.500 -0.092 0.000 0.795 75 K HN 0.752 nan 8.250 nan 0.000 0.477 76 A N 0.753 123.447 122.820 -0.211 0.000 2.555 76 A HA 0.451 4.770 4.320 -0.001 0.000 0.297 76 A C -1.477 175.831 177.584 -0.459 0.000 1.060 76 A CA -0.724 51.140 52.037 -0.288 0.000 0.710 76 A CB 1.084 19.907 19.000 -0.295 0.000 1.282 76 A HN 0.142 nan 8.150 nan 0.000 0.399 77 M N 2.158 121.427 119.600 -0.552 0.000 2.088 77 M HA 0.557 5.036 4.480 -0.001 0.000 0.346 77 M C 0.147 175.893 176.300 -0.924 0.000 1.111 77 M CA -0.086 54.605 55.300 -1.015 0.000 1.017 77 M CB 1.560 33.501 32.600 -1.098 0.000 1.568 77 M HN 0.937 nan 8.290 nan 0.000 0.445 78 A N 4.338 126.576 122.820 -0.969 0.000 2.318 78 A HA 0.856 5.176 4.320 -0.001 0.000 0.324 78 A C -1.361 175.822 177.584 -0.668 0.000 1.170 78 A CA -0.460 51.122 52.037 -0.759 0.000 0.810 78 A CB 0.573 18.946 19.000 -1.046 0.000 1.198 78 A HN 0.727 nan 8.150 nan 0.000 0.484 79 F N 1.076 120.871 119.950 -0.259 0.000 2.482 79 F HA 0.558 5.085 4.527 -0.001 0.000 0.331 79 F C 0.723 176.348 175.800 -0.292 0.000 1.115 79 F CA -0.446 57.440 58.000 -0.191 0.000 0.955 79 F CB 1.823 40.717 39.000 -0.176 0.000 1.136 79 F HN 0.634 nan 8.300 nan 0.000 0.452 80 R N 2.382 122.729 120.500 -0.256 0.000 2.410 80 R HA 0.663 5.003 4.340 -0.001 0.000 0.288 80 R C -0.820 175.375 176.300 -0.175 0.000 1.051 80 R CA -0.555 55.162 56.100 -0.638 0.000 1.021 80 R CB 1.120 31.053 30.300 -0.613 0.000 1.032 80 R HN 0.649 nan 8.270 nan 0.000 0.481 81 V N 1.572 121.432 119.914 -0.090 0.000 3.093 81 V HA 0.440 4.560 4.120 -0.001 0.000 0.320 81 V C 1.077 177.266 176.094 0.158 0.000 1.093 81 V CA -0.757 61.583 62.300 0.068 0.000 1.016 81 V CB 1.803 33.694 31.823 0.115 0.000 1.096 81 V HN 0.928 nan 8.190 nan 0.000 0.452 82 R N 0.625 121.180 120.500 0.091 0.000 2.119 82 R HA 0.103 4.442 4.340 -0.001 0.000 0.222 82 R C 0.798 177.106 176.300 0.014 0.000 1.088 82 R CA 1.455 57.616 56.100 0.101 0.000 0.984 82 R CB 0.003 30.314 30.300 0.017 0.000 0.884 82 R HN 1.044 nan 8.270 nan 0.000 0.447 83 T N -4.519 109.946 114.554 -0.149 0.000 2.883 83 T HA 0.383 4.733 4.350 -0.001 0.000 0.296 83 T C -2.410 172.045 174.700 -0.409 0.000 1.117 83 T CA -2.012 59.784 62.100 -0.506 0.000 1.006 83 T CB 2.163 70.859 68.868 -0.286 0.000 1.191 83 T HN -0.258 nan 8.240 nan 0.000 0.508 84 P HA -0.153 nan 4.420 nan 0.000 0.216 84 P C 1.576 178.854 177.300 -0.037 0.000 1.150 84 P CA 1.197 64.222 63.100 -0.126 0.000 0.843 84 P CB 0.057 31.692 31.700 -0.108 0.000 0.787 85 E N -0.036 120.117 120.200 -0.078 0.000 2.338 85 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 85 E C 0.939 177.528 176.600 -0.017 0.000 1.007 85 E CA 1.185 57.565 56.400 -0.034 0.000 0.849 85 E CB -0.881 28.792 29.700 -0.045 0.000 0.774 85 E HN 0.283 nan 8.360 nan 0.000 0.506 86 D N 0.843 121.229 120.400 -0.024 0.000 2.269 86 D HA -0.056 4.584 4.640 -0.001 0.000 0.208 86 D C 2.033 178.350 176.300 0.027 0.000 0.963 86 D CA 0.695 54.686 54.000 -0.015 0.000 0.864 86 D CB 0.387 41.174 40.800 -0.022 0.000 0.936 86 D HN 0.138 nan 8.370 nan 0.000 0.505 87 V N 1.694 121.662 119.914 0.091 0.000 2.427 87 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 87 V C 1.991 178.154 176.094 0.115 0.000 1.051 87 V CA 1.450 63.842 62.300 0.152 0.000 1.048 87 V CB -0.313 31.640 31.823 0.216 0.000 0.666 87 V HN 0.073 nan 8.190 nan 0.000 0.456 88 D N 0.327 120.776 120.400 0.082 0.000 2.117 88 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 88 D C 2.215 178.549 176.300 0.057 0.000 0.987 88 D CA 1.253 55.295 54.000 0.071 0.000 0.829 88 D CB -0.102 40.727 40.800 0.049 0.000 0.961 88 D HN 0.446 nan 8.370 nan 0.000 0.460 89 K N 0.918 121.333 120.400 0.026 0.000 2.057 89 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 89 K C 2.214 178.818 176.600 0.006 0.000 1.049 89 K CA 1.095 57.385 56.287 0.006 0.000 0.931 89 K CB -0.082 32.395 32.500 -0.039 0.000 0.714 89 K HN 0.002 nan 8.250 nan 0.000 0.440 90 A N 1.537 124.333 122.820 -0.040 0.000 1.883 90 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 90 A C 2.123 179.814 177.584 0.178 0.000 1.186 90 A CA 1.861 53.856 52.037 -0.069 0.000 0.624 90 A CB -0.565 18.295 19.000 -0.232 0.000 0.822 90 A HN 0.410 nan 8.150 nan 0.000 0.444 91 E N -0.308 119.994 120.200 0.170 0.000 2.038 91 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 91 E C 2.181 178.889 176.600 0.181 0.000 1.000 91 E CA 1.269 57.788 56.400 0.199 0.000 0.803 91 E CB -0.292 29.501 29.700 0.156 0.000 0.750 91 E HN 0.539 nan 8.360 nan 0.000 0.448 92 A N -0.075 122.823 122.820 0.130 0.000 1.972 92 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 92 A C 2.012 179.653 177.584 0.096 0.000 1.169 92 A CA 1.485 53.580 52.037 0.096 0.000 0.635 92 A CB -0.836 18.206 19.000 0.069 0.000 0.810 92 A HN 0.570 nan 8.150 nan 0.000 0.446 93 Y N -1.308 118.972 120.300 -0.033 0.000 2.133 93 Y HA -0.219 4.330 4.550 -0.001 0.000 0.287 93 Y C 2.166 177.975 175.900 -0.152 0.000 1.134 93 Y CA 2.110 60.130 58.100 -0.134 0.000 1.133 93 Y CB -0.353 37.958 38.460 -0.249 0.000 0.987 93 Y HN 0.363 nan 8.280 nan 0.000 0.502 94 Y N 0.498 120.921 120.300 0.204 0.000 2.373 94 Y HA -0.213 4.337 4.550 -0.001 0.000 0.293 94 Y C 2.437 178.366 175.900 0.048 0.000 1.129 94 Y CA 1.356 59.537 58.100 0.136 0.000 1.226 94 Y CB -0.311 38.262 38.460 0.188 0.000 1.000 94 Y HN 0.250 nan 8.280 nan 0.000 0.549 95 Q N 0.090 119.986 119.800 0.161 0.000 2.046 95 Q HA -0.234 4.106 4.340 -0.001 0.000 0.200 95 Q C 2.075 178.084 176.000 0.016 0.000 0.975 95 Q CA 1.478 57.332 55.803 0.086 0.000 0.836 95 Q CB -0.359 28.423 28.738 0.073 0.000 0.896 95 Q HN 0.603 nan 8.270 nan 0.000 0.428 96 E N 0.918 121.095 120.200 -0.039 0.000 2.110 96 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 96 E C 1.975 178.502 176.600 -0.122 0.000 0.988 96 E CA 0.465 56.807 56.400 -0.096 0.000 0.804 96 E CB 0.006 29.611 29.700 -0.158 0.000 0.745 96 E HN 0.265 nan 8.360 nan 0.000 0.458 97 L N -0.552 120.579 121.223 -0.154 0.000 2.456 97 L HA -0.005 4.334 4.340 -0.001 0.000 0.224 97 L C 1.523 178.364 176.870 -0.049 0.000 1.148 97 L CA 0.662 55.425 54.840 -0.128 0.000 0.825 97 L CB -0.160 41.815 42.059 -0.139 0.000 0.937 97 L HN 0.461 nan 8.230 nan 0.000 0.450 98 G N -1.186 107.605 108.800 -0.015 0.000 2.132 98 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.234 98 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.234 98 G C 0.191 175.104 174.900 0.021 0.000 0.989 98 G CA -0.087 45.011 45.100 -0.003 0.000 0.676 98 G HN 0.312 nan 8.290 nan 0.000 0.522 99 C N 0.588 119.928 119.300 0.067 0.000 2.466 99 C HA 0.639 5.098 4.460 -0.001 0.000 0.379 99 C C 1.343 176.378 174.990 0.075 0.000 1.251 99 C CA -0.797 58.270 59.018 0.082 0.000 2.263 99 C CB 0.888 28.739 27.740 0.185 0.000 2.511 99 C HN 0.631 nan 8.230 nan 0.000 0.573 100 R N 1.604 122.127 120.500 0.038 0.000 2.537 100 R HA 0.363 4.703 4.340 -0.001 0.000 0.280 100 R C 0.160 176.491 176.300 0.051 0.000 1.058 100 R CA 0.577 56.700 56.100 0.037 0.000 1.057 100 R CB 0.485 30.793 30.300 0.013 0.000 0.973 100 R HN 0.977 nan 8.270 nan 0.000 0.438 101 T N 0.297 114.897 114.554 0.077 0.000 2.906 101 T HA 0.419 4.768 4.350 -0.001 0.000 0.295 101 T C -0.937 173.836 174.700 0.123 0.000 1.075 101 T CA -0.947 61.214 62.100 0.102 0.000 1.005 101 T CB 1.997 70.951 68.868 0.143 0.000 1.136 101 T HN 0.680 nan 8.240 nan 0.000 0.498 102 E N 0.675 120.979 120.200 0.174 0.000 2.291 102 E HA 0.507 4.856 4.350 -0.001 0.000 0.276 102 E C -1.337 175.469 176.600 0.344 0.000 0.896 102 E CA -0.770 55.774 56.400 0.239 0.000 0.774 102 E CB 1.962 31.838 29.700 0.293 0.000 1.227 102 E HN 0.713 nan 8.360 nan 0.000 0.413 103 R N 3.371 124.015 120.500 0.240 0.000 2.534 103 R HA 0.496 4.835 4.340 -0.001 0.000 0.301 103 R C -1.131 175.219 176.300 0.084 0.000 0.961 103 R CA -0.503 55.731 56.100 0.224 0.000 0.871 103 R CB 1.196 31.597 30.300 0.169 0.000 1.170 103 R HN 0.453 nan 8.270 nan 0.000 0.446 104 R N 3.821 124.333 120.500 0.020 0.000 2.483 104 R HA 0.156 4.495 4.340 -0.001 0.000 0.303 104 R C 0.403 176.678 176.300 -0.041 0.000 0.987 104 R CA -0.700 55.311 56.100 -0.149 0.000 0.881 104 R CB 1.787 31.761 30.300 -0.544 0.000 1.177 104 R HN 0.749 nan 8.270 nan 0.000 0.451 105 K N 1.105 121.495 120.400 -0.017 0.000 2.209 105 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 105 K C -0.001 176.604 176.600 0.008 0.000 1.048 105 K CA 1.435 57.734 56.287 0.021 0.000 0.940 105 K CB 0.298 32.809 32.500 0.017 0.000 0.729 105 K HN 0.377 nan 8.250 nan 0.000 0.451 106 D N 0.898 121.273 120.400 -0.041 0.000 2.424 106 D HA 0.181 4.820 4.640 -0.001 0.000 0.220 106 D C 0.361 176.620 176.300 -0.069 0.000 1.150 106 D CA 0.700 54.670 54.000 -0.050 0.000 0.831 106 D CB 0.810 41.571 40.800 -0.064 0.000 0.981 106 D HN 0.479 nan 8.370 nan 0.000 0.500 107 G N 0.304 109.066 108.800 -0.063 0.000 2.781 107 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.683 107 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.683 107 G C 0.089 174.921 174.900 -0.113 0.000 1.390 107 G CA -0.713 44.384 45.100 -0.004 0.000 0.850 107 G HN 0.173 nan 8.290 nan 0.000 0.557 108 F N 0.035 120.000 119.950 0.025 0.000 2.505 108 F HA 0.370 4.896 4.527 -0.001 0.000 0.289 108 F C 1.736 177.550 175.800 0.023 0.000 1.101 108 F CA 1.092 59.111 58.000 0.032 0.000 1.446 108 F CB 0.550 39.584 39.000 0.056 0.000 1.123 108 F HN 0.696 nan 8.300 nan 0.000 0.564 109 V N -2.186 117.854 119.914 0.210 0.000 2.960 109 V HA 0.455 4.575 4.120 -0.001 0.000 0.315 109 V C -0.361 175.762 176.094 0.047 0.000 1.087 109 V CA -1.725 60.665 62.300 0.150 0.000 0.982 109 V CB 1.521 33.406 31.823 0.103 0.000 1.039 109 V HN -0.091 nan 8.190 nan 0.000 0.437 110 K N 1.483 121.871 120.400 -0.021 0.000 2.489 110 K HA 0.413 4.732 4.320 -0.001 0.000 0.278 110 K C 1.179 177.432 176.600 -0.579 0.000 1.000 110 K CA 0.967 56.985 56.287 -0.448 0.000 1.012 110 K CB 0.406 32.379 32.500 -0.879 0.000 0.903 110 K HN 1.605 nan 8.250 nan 0.000 0.485 111 G N 1.808 110.210 108.800 -0.663 0.000 2.195 111 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.246 111 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.246 111 G C -0.016 174.668 174.900 -0.361 0.000 0.984 111 G CA -0.377 44.271 45.100 -0.753 0.000 0.633 111 G HN 0.449 nan 8.290 nan 0.000 0.525 112 I N 1.292 121.698 120.570 -0.272 0.000 2.509 112 I HA 0.622 4.791 4.170 -0.001 0.000 0.293 112 I C 1.226 177.286 176.117 -0.096 0.000 1.020 112 I CA -0.116 61.034 61.300 -0.250 0.000 1.088 112 I CB 0.985 38.773 38.000 -0.352 0.000 1.267 112 I HN 0.123 nan 8.210 nan 0.000 0.430 113 G N 3.638 112.435 108.800 -0.005 0.000 2.975 113 G HA2 0.052 4.011 3.960 -0.001 0.000 0.159 113 G HA3 0.052 4.011 3.960 -0.001 0.000 0.159 113 G C -0.443 174.531 174.900 0.123 0.000 1.525 113 G CA -0.144 44.988 45.100 0.053 0.000 1.075 113 G HN 0.570 nan 8.290 nan 0.000 0.574 114 D N 0.717 121.212 120.400 0.159 0.000 2.570 114 D HA 0.381 5.021 4.640 -0.001 0.000 0.243 114 D C 0.072 176.545 176.300 0.287 0.000 1.171 114 D CA 0.866 54.979 54.000 0.188 0.000 0.879 114 D CB 0.151 41.061 40.800 0.184 0.000 1.143 114 D HN 0.547 nan 8.370 nan 0.000 0.511 115 A N 3.755 126.761 122.820 0.309 0.000 2.486 115 A HA 0.578 4.897 4.320 -0.001 0.000 0.300 115 A C -1.524 176.345 177.584 0.475 0.000 1.048 115 A CA -0.858 51.442 52.037 0.439 0.000 0.696 115 A CB 1.394 20.692 19.000 0.497 0.000 1.278 115 A HN 0.547 nan 8.150 nan 0.000 0.405 116 L N 1.851 123.337 121.223 0.438 0.000 2.296 116 L HA 0.687 5.026 4.340 -0.001 0.000 0.286 116 L C -0.027 177.014 176.870 0.284 0.000 1.023 116 L CA -0.057 55.016 54.840 0.389 0.000 0.812 116 L CB 1.078 43.362 42.059 0.375 0.000 1.223 116 L HN 0.759 nan 8.230 nan 0.000 0.421 117 R N 3.786 124.375 120.500 0.148 0.000 2.589 117 R HA 0.827 5.166 4.340 -0.001 0.000 0.293 117 R C -1.290 175.007 176.300 -0.005 0.000 0.963 117 R CA -0.791 55.254 56.100 -0.091 0.000 0.905 117 R CB 2.155 32.141 30.300 -0.523 0.000 1.144 117 R HN 0.589 nan 8.270 nan 0.000 0.459 118 V N -1.205 118.675 119.914 -0.056 0.000 2.925 118 V HA 0.460 4.580 4.120 -0.001 0.000 0.311 118 V C -0.670 175.355 176.094 -0.116 0.000 1.104 118 V CA -1.072 61.168 62.300 -0.101 0.000 0.954 118 V CB 2.165 33.795 31.823 -0.321 0.000 1.022 118 V HN 0.719 nan 8.190 nan 0.000 0.427 119 E N 3.606 123.751 120.200 -0.092 0.000 2.052 119 E HA 0.258 4.607 4.350 -0.001 0.000 0.283 119 E C -0.552 175.979 176.600 -0.116 0.000 1.071 119 E CA -0.375 55.963 56.400 -0.103 0.000 0.851 119 E CB 0.728 30.379 29.700 -0.082 0.000 1.066 119 E HN 0.919 nan 8.360 nan 0.000 0.396 120 D N 3.496 123.797 120.400 -0.166 0.000 2.414 120 D HA 0.068 4.708 4.640 -0.001 0.000 0.251 120 D C -1.807 174.386 176.300 -0.179 0.000 1.252 120 D CA -1.989 51.920 54.000 -0.152 0.000 0.999 120 D CB 0.582 41.225 40.800 -0.262 0.000 1.093 120 D HN 0.043 nan 8.370 nan 0.000 0.515 121 P HA 0.073 nan 4.420 nan 0.000 0.230 121 P C 0.868 178.026 177.300 -0.237 0.000 1.158 121 P CA 0.832 63.750 63.100 -0.303 0.000 0.769 121 P CB 0.088 31.504 31.700 -0.474 0.000 0.807 122 L N -2.667 118.443 121.223 -0.188 0.000 2.607 122 L HA 0.356 4.695 4.340 -0.001 0.000 0.228 122 L C 1.322 178.136 176.870 -0.093 0.000 1.123 122 L CA 0.479 55.309 54.840 -0.016 0.000 0.890 122 L CB -0.665 41.520 42.059 0.210 0.000 1.103 122 L HN 0.085 nan 8.230 nan 0.000 0.468 123 G N 0.105 108.802 108.800 -0.172 0.000 2.132 123 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.234 123 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.234 123 G C -0.026 174.610 174.900 -0.439 0.000 0.989 123 G CA -0.396 44.527 45.100 -0.295 0.000 0.676 123 G HN 0.183 nan 8.290 nan 0.000 0.522 124 F N 1.370 121.197 119.950 -0.205 0.000 2.397 124 F HA 0.539 5.066 4.527 -0.001 0.000 0.331 124 F C -1.625 174.067 175.800 -0.180 0.000 1.090 124 F CA -2.443 55.447 58.000 -0.184 0.000 1.065 124 F CB 1.742 40.635 39.000 -0.178 0.000 1.184 124 F HN -0.139 nan 8.300 nan 0.000 0.499 125 P HA 0.100 nan 4.420 nan 0.000 0.274 125 P C -1.324 176.037 177.300 0.102 0.000 1.504 125 P CA -0.088 63.008 63.100 -0.006 0.000 1.011 125 P CB 0.022 31.671 31.700 -0.085 0.000 1.366 126 Y N 1.385 121.604 120.300 -0.134 0.000 2.310 126 Y HA 0.384 4.933 4.550 -0.001 0.000 0.326 126 Y C 1.083 176.784 175.900 -0.331 0.000 1.151 126 Y CA -1.232 56.741 58.100 -0.212 0.000 1.195 126 Y CB 1.176 39.569 38.460 -0.112 0.000 1.210 126 Y HN 0.390 nan 8.280 nan 0.000 0.483 127 E N 2.574 122.561 120.200 -0.355 0.000 2.238 127 E HA 0.530 4.879 4.350 -0.001 0.000 0.267 127 E C -1.972 174.384 176.600 -0.406 0.000 0.887 127 E CA -0.569 55.672 56.400 -0.264 0.000 0.769 127 E CB 1.056 30.640 29.700 -0.194 0.000 1.187 127 E HN 0.382 nan 8.360 nan 0.000 0.416 128 F N 4.604 124.709 119.950 0.258 0.000 2.493 128 F HA 0.505 5.032 4.527 -0.001 0.000 0.329 128 F C -0.482 175.533 175.800 0.359 0.000 1.126 128 F CA -0.745 57.415 58.000 0.266 0.000 0.937 128 F CB 1.091 40.222 39.000 0.217 0.000 1.146 128 F HN 0.371 nan 8.300 nan 0.000 0.442 129 F N 1.285 121.429 119.950 0.323 0.000 2.645 129 F HA 0.633 5.159 4.527 -0.001 0.000 0.310 129 F C -0.894 175.083 175.800 0.294 0.000 1.102 129 F CA -1.242 56.929 58.000 0.285 0.000 0.952 129 F CB 1.188 40.326 39.000 0.231 0.000 1.326 129 F HN 0.365 nan 8.300 nan 0.000 0.456 130 F N 0.683 120.760 119.950 0.212 0.000 2.536 130 F HA 0.451 4.977 4.527 -0.001 0.000 0.278 130 F C 0.585 176.580 175.800 0.324 0.000 0.945 130 F CA 0.395 58.467 58.000 0.120 0.000 1.244 130 F CB 0.051 39.115 39.000 0.107 0.000 1.118 130 F HN 0.526 nan 8.300 nan 0.000 0.725 131 E N 1.746 122.127 120.200 0.301 0.000 2.417 131 E HA 0.253 4.603 4.350 -0.001 0.000 0.261 131 E C -0.531 176.148 176.600 0.132 0.000 1.000 131 E CA 0.406 56.898 56.400 0.153 0.000 0.919 131 E CB 0.632 30.472 29.700 0.233 0.000 0.955 131 E HN 0.143 nan 8.360 nan 0.000 0.455 132 T N 1.861 116.437 114.554 0.037 0.000 2.932 132 T HA 0.178 4.527 4.350 -0.001 0.000 0.318 132 T C -0.813 173.933 174.700 0.077 0.000 1.265 132 T CA -0.733 61.377 62.100 0.018 0.000 1.036 132 T CB 1.490 70.383 68.868 0.042 0.000 1.209 132 T HN 0.266 nan 8.240 nan 0.000 0.484 133 T N 4.286 118.851 114.554 0.019 0.000 2.779 133 T HA 0.271 4.620 4.350 -0.001 0.000 0.296 133 T C 0.087 174.934 174.700 0.244 0.000 0.938 133 T CA 0.016 62.164 62.100 0.081 0.000 1.119 133 T CB -0.260 68.600 68.868 -0.012 0.000 0.891 133 T HN 0.502 nan 8.240 nan 0.000 0.526 134 H N 1.192 120.306 119.070 0.074 0.000 2.652 134 H HA 0.468 5.023 4.556 -0.001 0.000 0.349 134 H C 0.515 175.904 175.328 0.101 0.000 1.099 134 H CA -0.897 55.228 56.048 0.129 0.000 1.417 134 H CB 1.002 30.870 29.762 0.176 0.000 1.457 134 H HN 0.430 nan 8.280 nan 0.000 0.568 135 V N -0.235 119.794 119.914 0.192 0.000 3.155 135 V HA 0.272 4.391 4.120 -0.001 0.000 0.313 135 V C 0.053 176.198 176.094 0.085 0.000 1.162 135 V CA -1.277 61.085 62.300 0.103 0.000 1.048 135 V CB 1.862 33.696 31.823 0.019 0.000 1.092 135 V HN 0.809 nan 8.190 nan 0.000 0.447 136 E N 1.384 121.609 120.200 0.042 0.000 2.406 136 E HA 0.067 4.416 4.350 -0.001 0.000 0.258 136 E C 0.128 176.725 176.600 -0.006 0.000 1.043 136 E CA -0.220 56.191 56.400 0.019 0.000 0.929 136 E CB 0.439 30.137 29.700 -0.004 0.000 0.969 136 E HN 0.648 nan 8.360 nan 0.000 0.462 137 R N 5.121 125.632 120.500 0.017 0.000 2.316 137 R HA 0.074 4.414 4.340 -0.001 0.000 0.314 137 R C 0.390 176.663 176.300 -0.045 0.000 1.069 137 R CA -0.175 55.926 56.100 0.003 0.000 0.959 137 R CB 0.361 30.665 30.300 0.007 0.000 0.987 137 R HN 0.677 nan 8.270 nan 0.000 0.446 138 L N 5.422 126.500 121.223 -0.241 0.000 2.653 138 L HA 0.039 4.379 4.340 -0.001 0.000 0.232 138 L C 1.648 177.902 176.870 -1.026 0.000 1.169 138 L CA -0.311 54.205 54.840 -0.541 0.000 0.951 138 L CB -0.493 41.170 42.059 -0.660 0.000 1.181 138 L HN 0.757 nan 8.230 nan 0.000 0.460 139 H N -0.199 118.426 119.070 -0.741 0.000 2.489 139 H HA -0.112 4.443 4.556 -0.001 0.000 0.295 139 H C 1.358 176.344 175.328 -0.570 0.000 1.082 139 H CA 1.114 56.766 56.048 -0.660 0.000 1.295 139 H CB -0.078 29.564 29.762 -0.200 0.000 1.380 139 H HN 0.432 nan 8.280 nan 0.000 0.548 140 M N 0.613 119.638 119.600 -0.958 0.000 2.405 140 M HA 0.212 4.692 4.480 -0.001 0.000 0.292 140 M C 0.094 176.106 176.300 -0.480 0.000 1.111 140 M CA -0.186 54.681 55.300 -0.722 0.000 0.979 140 M CB 0.915 33.208 32.600 -0.512 0.000 1.426 140 M HN -0.112 nan 8.290 nan 0.000 0.509 141 R N 0.615 120.843 120.500 -0.453 0.000 3.701 141 R HA 0.108 4.448 4.340 -0.001 0.000 0.210 141 R C -0.121 176.287 176.300 0.180 0.000 1.598 141 R CA 0.085 56.124 56.100 -0.100 0.000 1.427 141 R CB -0.843 29.385 30.300 -0.121 0.000 1.339 141 R HN 0.371 nan 8.270 nan 0.000 0.720 142 Y N 0.459 120.898 120.300 0.232 0.000 2.616 142 Y HA -0.136 4.414 4.550 -0.001 0.000 0.296 142 Y C 1.913 177.925 175.900 0.187 0.000 1.154 142 Y CA 0.787 59.019 58.100 0.220 0.000 1.325 142 Y CB 0.092 38.583 38.460 0.052 0.000 1.007 142 Y HN 0.403 nan 8.280 nan 0.000 0.542 143 D N -0.130 120.434 120.400 0.273 0.000 2.310 143 D HA -0.138 4.501 4.640 -0.001 0.000 0.212 143 D C 1.411 177.828 176.300 0.195 0.000 0.965 143 D CA 1.087 55.202 54.000 0.192 0.000 0.879 143 D CB -0.341 40.538 40.800 0.132 0.000 0.921 143 D HN 0.390 nan 8.370 nan 0.000 0.510 144 L N -1.304 120.074 121.223 0.257 0.000 2.556 144 L HA 0.154 4.494 4.340 -0.001 0.000 0.226 144 L C 0.500 177.532 176.870 0.272 0.000 1.089 144 L CA -0.554 54.450 54.840 0.273 0.000 0.864 144 L CB -0.250 42.012 42.059 0.338 0.000 1.067 144 L HN -0.114 nan 8.230 nan 0.000 0.477 145 Y N 2.301 122.667 120.300 0.110 0.000 2.729 145 Y HA -0.020 4.530 4.550 -0.001 0.000 0.331 145 Y C 0.945 176.811 175.900 -0.057 0.000 1.208 145 Y CA -0.006 58.017 58.100 -0.129 0.000 1.521 145 Y CB 0.568 38.965 38.460 -0.105 0.000 1.233 145 Y HN -0.060 nan 8.280 nan 0.000 0.539 146 S N 4.355 119.801 115.700 -0.424 0.000 2.610 146 S HA 0.494 4.964 4.470 -0.001 0.000 0.273 146 S C 1.124 175.488 174.600 -0.393 0.000 1.274 146 S CA -0.312 57.698 58.200 -0.317 0.000 1.023 146 S CB 1.169 64.188 63.200 -0.300 0.000 0.962 146 S HN 0.956 nan 8.310 nan 0.000 0.523 147 A N 3.111 125.839 122.820 -0.155 0.000 2.070 147 A HA 0.146 4.465 4.320 -0.001 0.000 0.220 147 A C 1.577 179.094 177.584 -0.111 0.000 1.159 147 A CA 1.404 53.404 52.037 -0.061 0.000 0.656 147 A CB -0.913 18.092 19.000 0.008 0.000 0.800 147 A HN 1.105 nan 8.150 nan 0.000 0.453 148 G N -0.670 108.010 108.800 -0.199 0.000 3.805 148 G HA2 0.371 4.331 3.960 -0.001 0.000 0.290 148 G HA3 0.371 4.331 3.960 -0.001 0.000 0.290 148 G C -0.036 174.695 174.900 -0.282 0.000 1.077 148 G CA -0.087 44.895 45.100 -0.196 0.000 0.852 148 G HN 0.364 nan 8.290 nan 0.000 0.531 149 E N 1.072 120.984 120.200 -0.479 0.000 2.480 149 E HA 0.112 4.461 4.350 -0.001 0.000 0.258 149 E C 0.245 176.656 176.600 -0.316 0.000 0.984 149 E CA 0.059 56.127 56.400 -0.554 0.000 0.930 149 E CB 0.220 29.207 29.700 -1.188 0.000 0.936 149 E HN 0.193 nan 8.360 nan 0.000 0.466 150 L N 5.719 126.822 121.223 -0.199 0.000 2.281 150 L HA 0.146 4.485 4.340 -0.001 0.000 0.285 150 L C 1.209 178.108 176.870 0.048 0.000 1.074 150 L CA -0.568 54.229 54.840 -0.072 0.000 0.817 150 L CB 0.818 42.791 42.059 -0.143 0.000 1.168 150 L HN 0.605 nan 8.230 nan 0.000 0.434 151 V N 0.610 120.559 119.914 0.060 0.000 3.085 151 V HA 0.303 4.423 4.120 -0.001 0.000 0.245 151 V C 0.825 177.027 176.094 0.180 0.000 1.114 151 V CA 0.149 62.514 62.300 0.107 0.000 1.108 151 V CB -0.098 31.618 31.823 -0.179 0.000 0.798 151 V HN 0.813 nan 8.190 nan 0.000 0.471 152 R N -0.214 120.399 120.500 0.189 0.000 2.707 152 R HA 0.602 4.942 4.340 -0.001 0.000 0.272 152 R C -1.771 174.614 176.300 0.141 0.000 1.011 152 R CA -0.899 55.294 56.100 0.156 0.000 0.893 152 R CB 2.273 32.629 30.300 0.092 0.000 1.233 152 R HN 0.221 nan 8.270 nan 0.000 0.464 153 L N 1.434 122.636 121.223 -0.034 0.000 2.367 153 L HA 0.150 4.489 4.340 -0.001 0.000 0.275 153 L C 0.233 176.892 176.870 -0.351 0.000 1.129 153 L CA 0.846 55.430 54.840 -0.427 0.000 0.839 153 L CB 0.946 42.756 42.059 -0.415 0.000 1.133 153 L HN 0.753 nan 8.230 nan 0.000 0.453 154 D N 1.963 122.092 120.400 -0.451 0.000 2.566 154 D HA 0.095 4.734 4.640 -0.001 0.000 0.253 154 D C -0.272 175.759 176.300 -0.449 0.000 0.992 154 D CA 0.951 54.749 54.000 -0.336 0.000 0.940 154 D CB 0.328 41.001 40.800 -0.212 0.000 1.095 154 D HN 0.754 nan 8.370 nan 0.000 0.480 155 H N -2.869 115.795 119.070 -0.677 0.000 2.967 155 H HA 0.296 4.851 4.556 -0.001 0.000 0.318 155 H C -1.456 173.461 175.328 -0.685 0.000 1.375 155 H CA -0.869 54.721 56.048 -0.763 0.000 1.132 155 H CB -0.012 29.222 29.762 -0.879 0.000 1.848 155 H HN -0.091 nan 8.280 nan 0.000 0.524 156 F N 0.417 120.290 119.950 -0.128 0.000 2.497 156 F HA 0.441 4.968 4.527 -0.001 0.000 0.331 156 F C 0.599 176.325 175.800 -0.124 0.000 1.060 156 F CA -0.903 56.989 58.000 -0.180 0.000 0.989 156 F CB 1.257 40.127 39.000 -0.217 0.000 1.245 156 F HN 0.518 nan 8.300 nan 0.000 0.486 157 N N 1.004 119.634 118.700 -0.115 0.000 2.371 157 N HA 0.248 4.988 4.740 -0.001 0.000 0.291 157 N C -1.818 173.576 175.510 -0.193 0.000 1.053 157 N CA -0.446 52.444 53.050 -0.268 0.000 0.870 157 N CB 1.871 39.981 38.487 -0.628 0.000 1.503 157 N HN 0.706 nan 8.380 nan 0.000 0.485 158 Q N 1.336 121.001 119.800 -0.225 0.000 2.312 158 Q HA 0.492 4.831 4.340 -0.001 0.000 0.263 158 Q C -0.588 175.360 176.000 -0.086 0.000 0.995 158 Q CA -0.960 54.706 55.803 -0.229 0.000 0.853 158 Q CB 2.703 31.034 28.738 -0.678 0.000 1.300 158 Q HN 0.294 nan 8.270 nan 0.000 0.448 159 V N 1.878 121.861 119.914 0.115 0.000 2.407 159 V HA 0.519 4.639 4.120 -0.001 0.000 0.278 159 V C -0.016 176.203 176.094 0.207 0.000 1.037 159 V CA -0.237 62.130 62.300 0.111 0.000 0.900 159 V CB 1.373 33.260 31.823 0.106 0.000 0.983 159 V HN 0.782 nan 8.190 nan 0.000 0.459 160 T N 6.211 120.832 114.554 0.111 0.000 2.956 160 T HA 0.465 4.814 4.350 -0.001 0.000 0.312 160 T C -2.211 172.515 174.700 0.043 0.000 1.151 160 T CA -1.228 60.945 62.100 0.121 0.000 1.024 160 T CB 2.453 71.420 68.868 0.165 0.000 1.140 160 T HN 0.431 nan 8.240 nan 0.000 0.473 161 P HA 0.114 nan 4.420 nan 0.000 0.222 161 P C -0.010 177.283 177.300 -0.013 0.000 1.153 161 P CA 0.795 63.897 63.100 0.002 0.000 0.798 161 P CB 0.268 31.964 31.700 -0.007 0.000 0.796 162 D N -0.315 120.079 120.400 -0.009 0.000 2.446 162 D HA 0.142 4.781 4.640 -0.001 0.000 0.251 162 D C 1.093 177.385 176.300 -0.013 0.000 1.137 162 D CA -0.606 53.382 54.000 -0.019 0.000 0.890 162 D CB 1.293 42.084 40.800 -0.015 0.000 1.071 162 D HN -0.310 nan 8.370 nan 0.000 0.528 163 V N 5.045 124.941 119.914 -0.030 0.000 2.379 163 V HA -0.054 4.066 4.120 -0.001 0.000 0.245 163 V C -0.871 175.218 176.094 -0.009 0.000 1.044 163 V CA 1.170 63.454 62.300 -0.027 0.000 1.036 163 V CB -1.062 30.735 31.823 -0.043 0.000 0.664 163 V HN 0.473 nan 8.190 nan 0.000 0.453 164 P HA -0.173 nan 4.420 nan 0.000 0.216 164 P C 1.744 179.058 177.300 0.022 0.000 1.150 164 P CA 1.426 64.531 63.100 0.008 0.000 0.837 164 P CB -0.070 31.630 31.700 0.000 0.000 0.786 165 R N -0.222 120.290 120.500 0.020 0.000 2.073 165 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 165 R C 2.344 178.690 176.300 0.078 0.000 1.134 165 R CA 2.094 58.215 56.100 0.034 0.000 0.952 165 R CB -1.286 29.022 30.300 0.013 0.000 0.850 165 R HN 0.141 nan 8.270 nan 0.000 0.433 166 G N 0.681 109.528 108.800 0.079 0.000 2.402 166 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.216 166 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.216 166 G C 1.506 176.474 174.900 0.114 0.000 1.162 166 G CA 0.642 45.829 45.100 0.145 0.000 0.777 166 G HN 0.336 nan 8.290 nan 0.000 0.539 167 R N 0.413 120.937 120.500 0.041 0.000 2.073 167 R HA -0.079 4.260 4.340 -0.001 0.000 0.234 167 R C 2.447 178.761 176.300 0.023 0.000 1.134 167 R CA 1.584 57.689 56.100 0.009 0.000 0.952 167 R CB -0.297 30.012 30.300 0.016 0.000 0.850 167 R HN 0.174 nan 8.270 nan 0.000 0.433 168 K N 0.328 120.761 120.400 0.055 0.000 2.063 168 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 168 K C 2.061 178.715 176.600 0.089 0.000 1.048 168 K CA 1.760 58.085 56.287 0.062 0.000 0.928 168 K CB -0.665 31.874 32.500 0.065 0.000 0.713 168 K HN 0.317 nan 8.250 nan 0.000 0.442 169 Y N 1.458 121.767 120.300 0.016 0.000 2.128 169 Y HA -0.179 4.371 4.550 -0.001 0.000 0.284 169 Y C 1.996 177.930 175.900 0.056 0.000 1.154 169 Y CA 1.631 59.752 58.100 0.034 0.000 1.149 169 Y CB -0.589 37.886 38.460 0.025 0.000 0.976 169 Y HN -0.005 nan 8.280 nan 0.000 0.505 170 L N 0.215 121.149 121.223 -0.483 0.000 2.141 170 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 170 L C 2.448 179.239 176.870 -0.131 0.000 1.094 170 L CA 1.583 56.119 54.840 -0.507 0.000 0.763 170 L CB -0.542 41.218 42.059 -0.498 0.000 0.908 170 L HN 0.302 nan 8.230 nan 0.000 0.437 171 E N 0.039 120.203 120.200 -0.061 0.000 2.072 171 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 171 E C 1.677 178.275 176.600 -0.004 0.000 0.985 171 E CA 1.187 57.588 56.400 0.001 0.000 0.801 171 E CB 0.008 29.716 29.700 0.014 0.000 0.750 171 E HN 0.444 nan 8.360 nan 0.000 0.452 172 D N 0.590 120.996 120.400 0.010 0.000 2.178 172 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 172 D C 1.737 178.048 176.300 0.019 0.000 0.980 172 D CA 0.577 54.609 54.000 0.053 0.000 0.842 172 D CB -0.049 40.829 40.800 0.129 0.000 0.948 172 D HN 0.081 nan 8.370 nan 0.000 0.472 173 L N -0.571 120.614 121.223 -0.062 0.000 2.552 173 L HA 0.154 4.493 4.340 -0.001 0.000 0.227 173 L C 1.488 178.259 176.870 -0.166 0.000 1.146 173 L CA 1.261 55.981 54.840 -0.199 0.000 0.858 173 L CB -0.029 41.924 42.059 -0.176 0.000 0.969 173 L HN 0.208 nan 8.230 nan 0.000 0.451 174 G N -2.424 106.313 108.800 -0.105 0.000 2.231 174 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.206 174 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.206 174 G C 0.336 175.093 174.900 -0.239 0.000 0.996 174 G CA -0.123 44.863 45.100 -0.191 0.000 0.645 174 G HN 0.197 nan 8.290 nan 0.000 0.498 175 F N 1.607 121.419 119.950 -0.230 0.000 2.518 175 F HA 0.601 5.127 4.527 -0.001 0.000 0.359 175 F C 1.217 176.902 175.800 -0.193 0.000 1.118 175 F CA 0.024 57.883 58.000 -0.235 0.000 1.287 175 F CB 0.651 39.534 39.000 -0.196 0.000 1.132 175 F HN -0.022 nan 8.300 nan 0.000 0.587 176 R N 1.563 122.013 120.500 -0.083 0.000 2.387 176 R HA 0.514 4.854 4.340 -0.001 0.000 0.314 176 R C -1.322 175.056 176.300 0.130 0.000 0.958 176 R CA -0.789 55.305 56.100 -0.009 0.000 0.846 176 R CB 1.258 31.524 30.300 -0.057 0.000 1.147 176 R HN 0.347 nan 8.270 nan 0.000 0.447 177 V N 2.839 122.830 119.914 0.128 0.000 2.572 177 V HA 0.046 4.166 4.120 -0.001 0.000 0.291 177 V C 1.210 177.417 176.094 0.189 0.000 1.039 177 V CA 0.569 62.967 62.300 0.164 0.000 1.055 177 V CB 1.067 32.970 31.823 0.133 0.000 0.969 177 V HN 1.082 nan 8.190 nan 0.000 0.482 178 T N 1.199 115.885 114.554 0.220 0.000 3.046 178 T HA 0.283 4.633 4.350 -0.001 0.000 0.242 178 T C 0.376 175.184 174.700 0.180 0.000 1.018 178 T CA -0.035 62.179 62.100 0.190 0.000 1.131 178 T CB 0.403 69.362 68.868 0.151 0.000 0.904 178 T HN 0.639 nan 8.240 nan 0.000 0.459 179 E N 1.403 121.722 120.200 0.199 0.000 2.383 179 E HA 0.534 4.883 4.350 -0.001 0.000 0.275 179 E C -1.783 175.035 176.600 0.362 0.000 0.918 179 E CA -0.846 55.669 56.400 0.190 0.000 0.764 179 E CB 2.273 31.950 29.700 -0.038 0.000 1.252 179 E HN 0.517 nan 8.360 nan 0.000 0.449 180 D N 0.272 120.894 120.400 0.370 0.000 2.596 180 D HA 0.483 5.123 4.640 -0.001 0.000 0.262 180 D C -0.843 175.725 176.300 0.447 0.000 1.210 180 D CA -0.633 53.642 54.000 0.459 0.000 0.873 180 D CB 0.861 41.845 40.800 0.306 0.000 1.408 180 D HN 0.328 nan 8.370 nan 0.000 0.441 181 I N 0.241 121.073 120.570 0.437 0.000 2.436 181 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 181 I C -0.275 176.072 176.117 0.385 0.000 1.010 181 I CA -0.509 61.025 61.300 0.390 0.000 1.098 181 I CB 1.632 39.843 38.000 0.352 0.000 1.266 181 I HN 0.202 nan 8.210 nan 0.000 0.434 182 Q N 3.895 123.911 119.800 0.359 0.000 2.605 182 Q HA 0.441 4.780 4.340 -0.001 0.000 0.296 182 Q C -1.593 174.631 176.000 0.375 0.000 1.056 182 Q CA -0.982 55.033 55.803 0.352 0.000 0.778 182 Q CB 2.913 31.786 28.738 0.225 0.000 1.497 182 Q HN 0.683 nan 8.270 nan 0.000 0.443 183 D N -1.236 119.389 120.400 0.375 0.000 2.689 183 D HA 0.120 4.760 4.640 -0.001 0.000 0.255 183 D C -0.147 176.300 176.300 0.246 0.000 1.113 183 D CA -0.490 53.714 54.000 0.340 0.000 1.115 183 D CB 0.272 41.326 40.800 0.423 0.000 1.334 183 D HN 0.531 nan 8.370 nan 0.000 0.621 184 D N -1.759 118.779 120.400 0.231 0.000 2.328 184 D HA 0.000 4.640 4.640 -0.001 0.000 0.226 184 D C 0.259 176.632 176.300 0.122 0.000 1.066 184 D CA 0.222 54.316 54.000 0.157 0.000 0.861 184 D CB -0.127 40.755 40.800 0.136 0.000 0.912 184 D HN 0.559 nan 8.370 nan 0.000 0.521 185 E N -0.646 119.635 120.200 0.136 0.000 2.603 185 E HA 0.336 4.686 4.350 -0.001 0.000 0.211 185 E C 0.790 177.433 176.600 0.072 0.000 0.995 185 E CA 0.055 56.515 56.400 0.100 0.000 0.990 185 E CB 0.713 30.482 29.700 0.114 0.000 1.036 185 E HN 0.316 nan 8.360 nan 0.000 0.475 186 G N 1.326 110.170 108.800 0.074 0.000 2.157 186 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 186 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 186 G C 0.390 175.293 174.900 0.006 0.000 0.982 186 G CA 0.280 45.405 45.100 0.042 0.000 0.650 186 G HN 0.219 nan 8.290 nan 0.000 0.527 187 T N 1.649 116.196 114.554 -0.011 0.000 2.837 187 T HA 0.588 4.937 4.350 -0.001 0.000 0.285 187 T C 0.176 174.754 174.700 -0.203 0.000 0.984 187 T CA 0.321 62.317 62.100 -0.175 0.000 1.049 187 T CB 1.682 70.355 68.868 -0.325 0.000 0.947 187 T HN 0.171 nan 8.240 nan 0.000 0.472 188 T N 3.175 117.588 114.554 -0.234 0.000 2.794 188 T HA 0.345 4.694 4.350 -0.001 0.000 0.280 188 T C 0.007 174.551 174.700 -0.260 0.000 0.987 188 T CA -0.418 61.612 62.100 -0.117 0.000 0.993 188 T CB 0.728 69.585 68.868 -0.019 0.000 0.939 188 T HN 0.572 nan 8.240 nan 0.000 0.449 189 Y N 1.298 121.628 120.300 0.051 0.000 2.507 189 Y HA 0.601 5.151 4.550 -0.001 0.000 0.263 189 Y C 1.145 177.051 175.900 0.011 0.000 1.093 189 Y CA -0.227 57.892 58.100 0.031 0.000 1.285 189 Y CB 0.696 39.178 38.460 0.038 0.000 1.115 189 Y HN 0.759 nan 8.280 nan 0.000 0.533 190 A N -0.216 122.697 122.820 0.156 0.000 2.599 190 A HA 0.846 5.165 4.320 -0.001 0.000 0.294 190 A C -1.647 175.927 177.584 -0.016 0.000 1.055 190 A CA -0.164 51.842 52.037 -0.052 0.000 0.683 190 A CB 0.531 19.469 19.000 -0.104 0.000 1.278 190 A HN 0.175 nan 8.150 nan 0.000 0.412 191 A N 0.730 123.391 122.820 -0.265 0.000 2.574 191 A HA 0.789 5.108 4.320 -0.001 0.000 0.297 191 A C -1.620 175.824 177.584 -0.232 0.000 1.062 191 A CA -0.369 51.667 52.037 -0.002 0.000 0.686 191 A CB 1.057 20.078 19.000 0.035 0.000 1.285 191 A HN 1.009 nan 8.150 nan 0.000 0.403 192 W N 2.316 123.575 121.300 -0.070 0.000 2.736 192 W HA 0.662 5.322 4.660 -0.000 0.000 0.335 192 W C -0.512 176.007 176.519 0.001 0.000 1.059 192 W CA -0.548 56.722 57.345 -0.125 0.000 1.226 192 W CB 2.150 31.431 29.460 -0.299 0.000 1.416 192 W HN 0.835 nan 8.180 nan 0.000 0.505 193 M N 1.970 121.727 119.600 0.261 0.000 2.465 193 M HA 0.447 4.927 4.480 -0.001 0.000 0.284 193 M C -1.719 174.831 176.300 0.416 0.000 1.212 193 M CA -0.694 54.774 55.300 0.280 0.000 0.910 193 M CB 2.408 35.106 32.600 0.164 0.000 1.725 193 M HN 0.596 nan 8.290 nan 0.000 0.477 194 H N -0.081 119.144 119.070 0.258 0.000 2.928 194 H HA 0.757 5.313 4.556 -0.001 0.000 0.371 194 H C -0.606 174.689 175.328 -0.056 0.000 1.186 194 H CA -0.797 55.346 56.048 0.158 0.000 1.134 194 H CB 1.902 31.698 29.762 0.056 0.000 1.824 194 H HN 0.664 nan 8.280 nan 0.000 0.554 195 R N 0.899 121.243 120.500 -0.261 0.000 2.194 195 R HA 0.040 4.380 4.340 -0.001 0.000 0.194 195 R C 1.371 177.685 176.300 0.022 0.000 0.985 195 R CA 1.037 56.910 56.100 -0.377 0.000 1.104 195 R CB -0.144 29.848 30.300 -0.513 0.000 1.092 195 R HN 0.808 nan 8.270 nan 0.000 0.555 196 K N -0.012 120.469 120.400 0.134 0.000 2.487 196 K HA 0.105 4.425 4.320 -0.001 0.000 0.192 196 K C 0.662 177.327 176.600 0.109 0.000 1.027 196 K CA 1.026 57.373 56.287 0.100 0.000 1.054 196 K CB 0.331 32.859 32.500 0.047 0.000 0.824 196 K HN 0.164 nan 8.250 nan 0.000 0.510 197 G N 1.270 110.142 108.800 0.119 0.000 2.131 197 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.223 197 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.223 197 G C 0.170 174.882 174.900 -0.314 0.000 0.990 197 G CA 0.351 45.291 45.100 -0.268 0.000 0.671 197 G HN 0.636 nan 8.290 nan 0.000 0.521 198 T N -3.523 110.898 114.554 -0.221 0.000 2.889 198 T HA 0.662 5.011 4.350 -0.001 0.000 0.278 198 T C 1.500 176.045 174.700 -0.258 0.000 0.995 198 T CA 0.241 62.235 62.100 -0.176 0.000 0.966 198 T CB 1.684 70.539 68.868 -0.021 0.000 1.237 198 T HN 0.517 nan 8.240 nan 0.000 0.591 199 V N 1.408 121.206 119.914 -0.195 0.000 2.469 199 V HA 0.032 4.152 4.120 -0.001 0.000 0.251 199 V C 1.008 177.223 176.094 0.202 0.000 1.064 199 V CA 2.006 64.219 62.300 -0.146 0.000 1.066 199 V CB -1.499 30.196 31.823 -0.213 0.000 0.667 199 V HN 1.096 nan 8.190 nan 0.000 0.461 200 H N -3.346 115.719 119.070 -0.008 0.000 3.037 200 H HA 0.367 4.923 4.556 -0.001 0.000 0.336 200 H C -0.572 174.801 175.328 0.075 0.000 1.323 200 H CA -0.992 55.110 56.048 0.091 0.000 1.159 200 H CB 0.913 30.733 29.762 0.095 0.000 1.882 200 H HN -0.057 nan 8.280 nan 0.000 0.535 201 D N 0.022 120.544 120.400 0.203 0.000 2.431 201 D HA 0.062 4.701 4.640 -0.001 0.000 0.227 201 D C 0.159 176.541 176.300 0.137 0.000 1.030 201 D CA 0.819 54.889 54.000 0.117 0.000 0.897 201 D CB 1.516 42.502 40.800 0.311 0.000 1.058 201 D HN 0.472 nan 8.370 nan 0.000 0.500 202 T N -0.554 114.139 114.554 0.232 0.000 2.841 202 T HA 0.669 5.019 4.350 -0.001 0.000 0.296 202 T C -1.862 172.867 174.700 0.049 0.000 1.166 202 T CA -0.531 61.649 62.100 0.133 0.000 1.007 202 T CB 2.104 71.047 68.868 0.125 0.000 1.253 202 T HN 0.006 nan 8.240 nan 0.000 0.511 203 A N 1.666 124.423 122.820 -0.104 0.000 2.587 203 A HA 0.820 5.140 4.320 -0.001 0.000 0.293 203 A C -1.943 175.408 177.584 -0.388 0.000 1.087 203 A CA -0.652 51.161 52.037 -0.373 0.000 0.692 203 A CB 1.286 19.832 19.000 -0.757 0.000 1.291 203 A HN 0.750 nan 8.150 nan 0.000 0.407 204 L N 1.346 122.303 121.223 -0.443 0.000 2.333 204 L HA 0.569 4.909 4.340 -0.001 0.000 0.280 204 L C -0.488 176.168 176.870 -0.357 0.000 1.004 204 L CA -0.441 54.207 54.840 -0.320 0.000 0.820 204 L CB 2.195 44.131 42.059 -0.206 0.000 1.247 204 L HN 0.724 nan 8.230 nan 0.000 0.416 205 T N 1.479 115.876 114.554 -0.261 0.000 2.779 205 T HA 0.372 4.721 4.350 -0.001 0.000 0.280 205 T C 0.452 175.114 174.700 -0.064 0.000 0.987 205 T CA -0.533 61.451 62.100 -0.194 0.000 0.966 205 T CB 1.640 70.355 68.868 -0.255 0.000 0.933 205 T HN 0.721 nan 8.240 nan 0.000 0.442 206 G N 1.657 110.453 108.800 -0.007 0.000 2.334 206 G HA2 0.517 4.476 3.960 -0.001 0.000 0.261 206 G HA3 0.517 4.476 3.960 -0.001 0.000 0.261 206 G C 0.246 175.176 174.900 0.050 0.000 1.257 206 G CA -0.020 45.092 45.100 0.021 0.000 0.935 206 G HN 1.016 nan 8.290 nan 0.000 0.480 207 G N 1.868 110.691 108.800 0.037 0.000 2.349 207 G HA2 0.331 4.290 3.960 -0.001 0.000 0.294 207 G HA3 0.331 4.290 3.960 -0.001 0.000 0.294 207 G C -0.921 173.998 174.900 0.031 0.000 1.380 207 G CA -1.152 43.976 45.100 0.047 0.000 0.811 207 G HN 0.601 nan 8.290 nan 0.000 0.519 208 N N 0.166 118.880 118.700 0.024 0.000 2.454 208 N HA 0.516 5.255 4.740 -0.001 0.000 0.260 208 N C 0.531 176.042 175.510 0.003 0.000 1.218 208 N CA 1.122 54.176 53.050 0.006 0.000 0.904 208 N CB 1.442 39.928 38.487 -0.001 0.000 1.065 208 N HN 1.155 nan 8.380 nan 0.000 0.462 209 G N 1.033 109.822 108.800 -0.018 0.000 2.619 209 G HA2 0.429 4.388 3.960 -0.001 0.000 0.305 209 G HA3 0.429 4.388 3.960 -0.001 0.000 0.305 209 G C -3.211 171.612 174.900 -0.129 0.000 1.330 209 G CA -0.803 44.268 45.100 -0.047 0.000 0.789 209 G HN 0.313 nan 8.290 nan 0.000 0.487 210 P HA 0.365 nan 4.420 nan 0.000 0.276 210 P C -0.778 176.342 177.300 -0.300 0.000 1.235 210 P CA 0.116 62.903 63.100 -0.521 0.000 0.772 210 P CB 1.202 32.129 31.700 -1.289 0.000 0.871 211 R N 1.663 122.150 120.500 -0.022 0.000 2.740 211 R HA 0.523 4.863 4.340 -0.001 0.000 0.273 211 R C -0.880 175.558 176.300 0.230 0.000 0.998 211 R CA -1.273 54.854 56.100 0.045 0.000 0.900 211 R CB 1.675 31.983 30.300 0.014 0.000 1.223 211 R HN 0.331 nan 8.270 nan 0.000 0.466 212 L N 2.911 124.222 121.223 0.146 0.000 2.260 212 L HA 0.199 4.539 4.340 -0.001 0.000 0.289 212 L C 1.167 178.068 176.870 0.052 0.000 1.057 212 L CA 0.272 55.182 54.840 0.117 0.000 0.811 212 L CB 0.505 42.592 42.059 0.045 0.000 1.184 212 L HN 0.635 nan 8.230 nan 0.000 0.429 213 H N 5.092 124.132 119.070 -0.050 0.000 2.307 213 H HA 0.034 4.589 4.556 -0.001 0.000 0.303 213 H C -0.300 175.068 175.328 0.065 0.000 1.073 213 H CA 1.748 57.745 56.048 -0.085 0.000 1.338 213 H CB 0.421 30.071 29.762 -0.185 0.000 1.389 213 H HN 0.798 nan 8.280 nan 0.000 0.503 214 H N -2.923 116.254 119.070 0.179 0.000 2.967 214 H HA 0.368 4.924 4.556 -0.001 0.000 0.318 214 H C -1.605 173.829 175.328 0.177 0.000 1.375 214 H CA -0.777 55.388 56.048 0.195 0.000 1.132 214 H CB 0.889 30.861 29.762 0.351 0.000 1.848 214 H HN -0.054 nan 8.280 nan 0.000 0.524 215 V N 0.568 120.660 119.914 0.296 0.000 2.555 215 V HA 0.699 4.819 4.120 -0.001 0.000 0.302 215 V C 0.060 176.203 176.094 0.081 0.000 1.038 215 V CA -0.350 62.037 62.300 0.146 0.000 0.887 215 V CB 1.174 33.090 31.823 0.155 0.000 0.991 215 V HN 1.008 nan 8.190 nan 0.000 0.434 216 A N 4.305 126.928 122.820 -0.327 0.000 2.343 216 A HA 0.909 5.229 4.320 -0.001 0.000 0.316 216 A C -1.251 176.036 177.584 -0.495 0.000 1.104 216 A CA -0.341 51.461 52.037 -0.392 0.000 0.768 216 A CB 0.826 19.188 19.000 -1.062 0.000 1.213 216 A HN 0.602 nan 8.150 nan 0.000 0.456 217 F N 1.252 121.163 119.950 -0.066 0.000 2.492 217 F HA 0.598 5.124 4.527 -0.001 0.000 0.327 217 F C 1.033 176.865 175.800 0.053 0.000 1.079 217 F CA -0.090 57.901 58.000 -0.014 0.000 0.967 217 F CB 2.458 41.472 39.000 0.023 0.000 1.169 217 F HN 0.637 nan 8.300 nan 0.000 0.472 218 S N 0.080 115.929 115.700 0.248 0.000 2.651 218 S HA 0.839 5.308 4.470 -0.001 0.000 0.291 218 S C -0.358 174.319 174.600 0.129 0.000 1.141 218 S CA -0.486 57.846 58.200 0.220 0.000 1.027 218 S CB 1.673 64.998 63.200 0.208 0.000 1.043 218 S HN 0.731 nan 8.310 nan 0.000 0.530 219 T N -1.623 112.981 114.554 0.083 0.000 2.927 219 T HA 0.496 4.845 4.350 -0.001 0.000 0.286 219 T C 0.488 175.197 174.700 0.016 0.000 1.040 219 T CA -0.668 61.422 62.100 -0.017 0.000 1.010 219 T CB 0.744 69.596 68.868 -0.028 0.000 1.177 219 T HN 0.723 nan 8.240 nan 0.000 0.546 220 H N -0.081 119.043 119.070 0.089 0.000 2.333 220 H HA 0.217 4.773 4.556 -0.001 0.000 0.302 220 H C 0.710 176.043 175.328 0.009 0.000 1.075 220 H CA 1.002 57.105 56.048 0.092 0.000 1.348 220 H CB 0.345 30.198 29.762 0.151 0.000 1.393 220 H HN 0.572 nan 8.280 nan 0.000 0.509 221 E N -0.612 119.604 120.200 0.026 0.000 2.416 221 E HA 0.185 4.534 4.350 -0.001 0.000 0.273 221 E C 0.105 176.539 176.600 -0.277 0.000 0.935 221 E CA -0.644 55.670 56.400 -0.144 0.000 0.784 221 E CB 2.107 31.690 29.700 -0.195 0.000 1.301 221 E HN 0.086 nan 8.360 nan 0.000 0.454 222 K N 0.283 120.506 120.400 -0.296 0.000 2.097 222 K HA -0.177 4.143 4.320 -0.001 0.000 0.205 222 K C 1.909 178.328 176.600 -0.301 0.000 1.050 222 K CA 1.750 57.750 56.287 -0.479 0.000 0.938 222 K CB -0.303 31.666 32.500 -0.884 0.000 0.718 222 K HN 0.516 nan 8.250 nan 0.000 0.442 223 H N 0.021 119.021 119.070 -0.116 0.000 2.456 223 H HA -0.010 4.545 4.556 -0.001 0.000 0.296 223 H C 1.218 176.548 175.328 0.003 0.000 1.079 223 H CA 1.673 57.695 56.048 -0.043 0.000 1.322 223 H CB -0.506 29.241 29.762 -0.025 0.000 1.388 223 H HN 0.231 nan 8.280 nan 0.000 0.538 224 N N 0.350 118.827 118.700 -0.371 0.000 2.188 224 N HA -0.023 4.717 4.740 -0.001 0.000 0.184 224 N C 1.501 176.979 175.510 -0.052 0.000 1.018 224 N CA 1.444 54.396 53.050 -0.163 0.000 0.858 224 N CB -0.008 38.355 38.487 -0.208 0.000 0.989 224 N HN 0.344 nan 8.380 nan 0.000 0.426 225 I N 0.569 121.137 120.570 -0.003 0.000 2.252 225 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 225 I C 1.786 177.959 176.117 0.094 0.000 1.102 225 I CA 0.897 62.245 61.300 0.080 0.000 1.385 225 I CB -0.150 37.981 38.000 0.218 0.000 1.064 225 I HN 0.131 nan 8.210 nan 0.000 0.414 226 I N 0.550 121.198 120.570 0.129 0.000 2.208 226 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 226 I C 2.664 178.819 176.117 0.062 0.000 1.097 226 I CA 1.409 62.778 61.300 0.115 0.000 1.363 226 I CB -0.320 37.753 38.000 0.122 0.000 1.051 226 I HN 0.312 nan 8.210 nan 0.000 0.413 227 Q N 1.582 121.412 119.800 0.051 0.000 2.124 227 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 227 Q C 1.960 177.954 176.000 -0.010 0.000 0.977 227 Q CA 1.818 57.635 55.803 0.024 0.000 0.850 227 Q CB -0.417 28.337 28.738 0.026 0.000 0.901 227 Q HN 0.541 nan 8.270 nan 0.000 0.429 228 I N -0.320 120.237 120.570 -0.022 0.000 2.163 228 I HA -0.379 3.791 4.170 -0.001 0.000 0.243 228 I C 2.259 178.359 176.117 -0.027 0.000 1.085 228 I CA 1.064 62.335 61.300 -0.049 0.000 1.347 228 I CB -0.462 37.503 38.000 -0.058 0.000 1.044 228 I HN 0.332 nan 8.210 nan 0.000 0.408 229 C N 0.645 119.945 119.300 -0.001 0.000 2.436 229 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 229 C C 2.501 177.494 174.990 0.006 0.000 1.241 229 C CA 0.749 59.772 59.018 0.009 0.000 1.721 229 C CB -1.060 26.692 27.740 0.021 0.000 2.043 229 C HN 0.529 nan 8.230 nan 0.000 0.472 230 D N 0.611 121.016 120.400 0.009 0.000 2.104 230 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 230 D C 2.106 178.403 176.300 -0.006 0.000 0.994 230 D CA 1.292 55.295 54.000 0.005 0.000 0.830 230 D CB -0.512 40.293 40.800 0.009 0.000 0.959 230 D HN 0.550 nan 8.370 nan 0.000 0.452 231 K N 0.101 120.490 120.400 -0.018 0.000 2.057 231 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 231 K C 2.230 178.813 176.600 -0.028 0.000 1.049 231 K CA 0.871 57.139 56.287 -0.031 0.000 0.931 231 K CB -0.034 32.433 32.500 -0.056 0.000 0.714 231 K HN 0.054 nan 8.250 nan 0.000 0.440 232 M N -0.276 119.310 119.600 -0.024 0.000 2.159 232 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 232 M C 2.215 178.516 176.300 0.002 0.000 1.063 232 M CA 1.663 56.958 55.300 -0.008 0.000 1.110 232 M CB -0.356 32.248 32.600 0.005 0.000 1.374 232 M HN 0.379 nan 8.290 nan 0.000 0.411 233 G N 0.093 108.895 108.800 0.003 0.000 2.421 233 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.216 233 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.216 233 G C 1.625 176.526 174.900 0.001 0.000 1.171 233 G CA 1.002 46.105 45.100 0.005 0.000 0.775 233 G HN 0.537 nan 8.290 nan 0.000 0.543 234 A N 0.449 123.266 122.820 -0.004 0.000 1.933 234 A HA 0.145 4.465 4.320 -0.001 0.000 0.218 234 A C 2.290 179.870 177.584 -0.006 0.000 1.175 234 A CA 1.054 53.087 52.037 -0.006 0.000 0.628 234 A CB -0.335 18.659 19.000 -0.010 0.000 0.814 234 A HN 0.355 nan 8.150 nan 0.000 0.444 235 L N -1.574 119.644 121.223 -0.008 0.000 2.610 235 L HA 0.047 4.386 4.340 -0.001 0.000 0.232 235 L C 0.507 177.378 176.870 0.002 0.000 1.149 235 L CA -0.121 54.716 54.840 -0.006 0.000 0.872 235 L CB -0.139 41.914 42.059 -0.010 0.000 0.992 235 L HN 0.297 nan 8.230 nan 0.000 0.447 236 R N 0.894 121.396 120.500 0.004 0.000 3.423 236 R HA -0.170 4.169 4.340 -0.001 0.000 0.271 236 R C 0.342 176.648 176.300 0.011 0.000 1.093 236 R CA 1.000 57.104 56.100 0.006 0.000 0.730 236 R CB -2.249 28.053 30.300 0.004 0.000 1.190 236 R HN 0.607 nan 8.270 nan 0.000 0.437 237 I N -2.925 117.655 120.570 0.017 0.000 3.569 237 I HA 0.165 4.334 4.170 -0.001 0.000 0.334 237 I C 1.424 177.562 176.117 0.034 0.000 1.570 237 I CA 0.087 61.404 61.300 0.028 0.000 1.082 237 I CB 0.890 38.916 38.000 0.043 0.000 1.323 237 I HN 0.027 nan 8.210 nan 0.000 0.489 238 S N 0.764 116.480 115.700 0.026 0.000 2.442 238 S HA -0.230 4.240 4.470 -0.001 0.000 0.236 238 S C 1.559 176.179 174.600 0.033 0.000 1.007 238 S CA 1.375 59.592 58.200 0.029 0.000 0.965 238 S CB -0.614 62.599 63.200 0.021 0.000 0.773 238 S HN 0.742 nan 8.310 nan 0.000 0.504 239 D N 1.462 121.878 120.400 0.026 0.000 2.350 239 D HA -0.139 4.500 4.640 -0.001 0.000 0.216 239 D C 1.490 177.808 176.300 0.030 0.000 0.968 239 D CA 0.482 54.496 54.000 0.024 0.000 0.894 239 D CB -0.340 40.468 40.800 0.013 0.000 0.909 239 D HN 0.309 nan 8.370 nan 0.000 0.520 240 R N 0.267 120.792 120.500 0.042 0.000 2.317 240 R HA 0.287 4.626 4.340 -0.001 0.000 0.208 240 R C 0.549 176.903 176.300 0.090 0.000 0.914 240 R CA -0.289 55.844 56.100 0.054 0.000 1.060 240 R CB -0.098 30.242 30.300 0.068 0.000 1.015 240 R HN 0.325 nan 8.270 nan 0.000 0.498 241 I N 1.438 122.057 120.570 0.082 0.000 2.379 241 I HA 0.017 4.186 4.170 -0.001 0.000 0.290 241 I C 1.667 177.845 176.117 0.103 0.000 1.063 241 I CA 0.088 61.446 61.300 0.096 0.000 1.351 241 I CB 1.126 39.167 38.000 0.068 0.000 1.410 241 I HN 0.101 nan 8.210 nan 0.000 0.505 242 E N 6.534 126.824 120.200 0.150 0.000 2.075 242 E HA 0.080 4.429 4.350 -0.001 0.000 0.190 242 E C 0.687 177.385 176.600 0.164 0.000 0.969 242 E CA 0.354 56.847 56.400 0.155 0.000 0.815 242 E CB 0.639 30.460 29.700 0.203 0.000 0.776 242 E HN 0.562 nan 8.360 nan 0.000 0.457 243 R N -1.148 119.489 120.500 0.229 0.000 2.561 243 R HA 0.428 4.767 4.340 -0.001 0.000 0.266 243 R C -0.809 175.620 176.300 0.215 0.000 1.091 243 R CA 0.314 56.542 56.100 0.212 0.000 0.927 243 R CB 1.624 32.053 30.300 0.214 0.000 1.240 243 R HN 0.303 nan 8.270 nan 0.000 0.449 244 G N 3.155 111.986 108.800 0.051 0.000 2.582 244 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.222 244 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.222 244 G C -2.672 172.131 174.900 -0.162 0.000 1.311 244 G CA -0.512 44.461 45.100 -0.211 0.000 0.915 244 G HN 0.579 nan 8.290 nan 0.000 0.528 245 P HA 0.577 nan 4.420 nan 0.000 0.274 245 P C 0.424 177.210 177.300 -0.855 0.000 1.237 245 P CA 0.868 63.599 63.100 -0.615 0.000 0.793 245 P CB 1.351 32.832 31.700 -0.364 0.000 0.977 246 G N 0.235 107.971 108.800 -1.774 0.000 2.663 246 G HA2 0.538 4.497 3.960 -0.001 0.000 0.299 246 G HA3 0.538 4.497 3.960 -0.001 0.000 0.299 246 G C -1.604 172.118 174.900 -1.964 0.000 1.372 246 G CA -0.824 43.162 45.100 -1.856 0.000 0.781 246 G HN 0.614 nan 8.290 nan 0.000 0.491 247 R N 0.117 119.575 120.500 -1.738 0.000 2.338 247 R HA 0.496 4.835 4.340 -0.001 0.000 0.317 247 R C -0.476 175.614 176.300 -0.350 0.000 0.968 247 R CA -0.604 55.023 56.100 -0.787 0.000 0.849 247 R CB 0.165 30.097 30.300 -0.614 0.000 1.128 247 R HN 0.541 nan 8.270 nan 0.000 0.448 248 H N 2.249 121.263 119.070 -0.093 0.000 2.707 248 H HA 0.151 4.706 4.556 -0.001 0.000 0.359 248 H C 1.002 176.155 175.328 -0.292 0.000 1.113 248 H CA 0.829 56.737 56.048 -0.233 0.000 1.422 248 H CB 1.635 31.230 29.762 -0.279 0.000 1.443 248 H HN 0.898 nan 8.280 nan 0.000 0.591 249 G N 2.296 110.953 108.800 -0.238 0.000 2.547 249 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 249 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 249 G C 0.221 174.744 174.900 -0.627 0.000 1.254 249 G CA 0.059 44.865 45.100 -0.491 0.000 0.817 249 G HN 0.459 nan 8.290 nan 0.000 0.551 250 V N 2.004 121.263 119.914 -1.092 0.000 2.557 250 V HA 0.246 4.366 4.120 -0.001 0.000 0.301 250 V C 1.441 177.174 176.094 -0.602 0.000 1.026 250 V CA 1.634 63.392 62.300 -0.904 0.000 1.137 250 V CB 0.439 31.398 31.823 -1.440 0.000 0.917 250 V HN 1.390 nan 8.190 nan 0.000 0.484 251 S N 3.252 118.774 115.700 -0.298 0.000 1.860 251 S HA -0.307 4.162 4.470 -0.001 0.000 0.241 251 S C 1.003 175.637 174.600 0.057 0.000 1.007 251 S CA 1.347 59.472 58.200 -0.125 0.000 1.412 251 S CB -1.787 61.323 63.200 -0.150 0.000 1.757 251 S HN 1.960 nan 8.310 nan 0.000 0.547 252 N N 1.101 119.786 118.700 -0.024 0.000 2.778 252 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 252 N C -0.021 175.459 175.510 -0.050 0.000 1.069 252 N CA 2.103 55.113 53.050 -0.067 0.000 0.831 252 N CB -1.642 36.841 38.487 -0.007 0.000 1.142 252 N HN 1.903 nan 8.380 nan 0.000 0.573 253 A N -0.267 122.512 122.820 -0.069 0.000 2.302 253 A HA 0.531 4.850 4.320 -0.001 0.000 0.285 253 A C 0.011 177.542 177.584 -0.089 0.000 1.105 253 A CA -0.395 51.514 52.037 -0.213 0.000 0.816 253 A CB 0.197 18.694 19.000 -0.838 0.000 1.067 253 A HN 0.319 nan 8.150 nan 0.000 0.489 254 F N 1.954 121.769 119.950 -0.224 0.000 2.399 254 F HA 0.541 5.067 4.527 -0.000 0.000 0.342 254 F C -0.119 175.567 175.800 -0.188 0.000 1.106 254 F CA 0.332 58.205 58.000 -0.211 0.000 1.196 254 F CB 0.636 39.556 39.000 -0.132 0.000 1.163 254 F HN 0.618 nan 8.300 nan 0.000 0.547 255 Y N 4.365 124.225 120.300 -0.734 0.000 2.655 255 Y HA 0.780 5.329 4.550 -0.001 0.000 0.336 255 Y C -2.396 173.167 175.900 -0.562 0.000 1.154 255 Y CA -1.874 55.896 58.100 -0.550 0.000 1.055 255 Y CB 1.268 39.282 38.460 -0.744 0.000 1.295 255 Y HN 0.679 nan 8.280 nan 0.000 0.465 256 L N 2.048 123.112 121.223 -0.266 0.000 2.549 256 L HA 0.578 4.918 4.340 -0.001 0.000 0.259 256 L C -2.469 174.287 176.870 -0.190 0.000 0.934 256 L CA -0.880 53.835 54.840 -0.209 0.000 0.865 256 L CB 1.929 43.917 42.059 -0.118 0.000 1.352 256 L HN 0.706 nan 8.230 nan 0.000 0.410 257 Y N 5.524 125.949 120.300 0.208 0.000 2.335 257 Y HA 0.762 5.312 4.550 -0.001 0.000 0.338 257 Y C 0.260 176.262 175.900 0.170 0.000 0.977 257 Y CA -0.605 57.628 58.100 0.222 0.000 1.114 257 Y CB 1.595 40.248 38.460 0.322 0.000 1.182 257 Y HN 0.599 nan 8.280 nan 0.000 0.463 258 I N 0.712 121.468 120.570 0.309 0.000 3.042 258 I HA 0.731 4.901 4.170 -0.001 0.000 0.310 258 I C -1.653 174.599 176.117 0.226 0.000 1.117 258 I CA -1.339 60.110 61.300 0.249 0.000 1.003 258 I CB 2.627 40.775 38.000 0.246 0.000 1.228 258 I HN 0.392 nan 8.210 nan 0.000 0.443 259 L N 3.028 124.326 121.223 0.125 0.000 2.341 259 L HA 0.443 4.782 4.340 -0.001 0.000 0.278 259 L C -0.605 176.046 176.870 -0.364 0.000 1.005 259 L CA -0.777 54.040 54.840 -0.037 0.000 0.818 259 L CB 1.680 43.709 42.059 -0.050 0.000 1.259 259 L HN 0.726 nan 8.230 nan 0.000 0.418 260 D N 3.631 123.697 120.400 -0.557 0.000 2.433 260 D HA 0.190 4.830 4.640 -0.001 0.000 0.255 260 D C -2.112 173.783 176.300 -0.675 0.000 1.226 260 D CA -1.958 51.312 54.000 -1.218 0.000 1.015 260 D CB 0.760 41.096 40.800 -0.772 0.000 1.091 260 D HN 0.128 nan 8.370 nan 0.000 0.527 261 P HA -0.057 nan 4.420 nan 0.000 0.221 261 P C 0.180 177.346 177.300 -0.223 0.000 1.145 261 P CA 1.127 64.047 63.100 -0.300 0.000 0.795 261 P CB 0.151 31.740 31.700 -0.185 0.000 0.775 262 D N -1.477 118.775 120.400 -0.247 0.000 2.342 262 D HA 0.071 4.710 4.640 -0.001 0.000 0.221 262 D C 0.111 176.178 176.300 -0.389 0.000 1.101 262 D CA -0.030 53.785 54.000 -0.308 0.000 0.837 262 D CB -0.484 40.094 40.800 -0.370 0.000 0.938 262 D HN 0.109 nan 8.370 nan 0.000 0.508 263 N N 1.597 120.123 118.700 -0.291 0.000 2.747 263 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 263 N C -0.592 174.811 175.510 -0.179 0.000 1.107 263 N CA 0.536 53.457 53.050 -0.215 0.000 0.707 263 N CB -1.020 37.364 38.487 -0.171 0.000 1.054 263 N HN 0.448 nan 8.380 nan 0.000 0.555 264 H N 0.969 120.002 119.070 -0.062 0.000 2.722 264 H HA 0.149 4.704 4.556 -0.001 0.000 0.328 264 H C 0.935 176.282 175.328 0.032 0.000 1.067 264 H CA 0.141 56.188 56.048 -0.001 0.000 1.447 264 H CB 0.806 30.611 29.762 0.070 0.000 1.469 264 H HN 0.140 nan 8.280 nan 0.000 0.544 265 R N 3.942 124.549 120.500 0.178 0.000 2.265 265 R HA 0.228 4.568 4.340 -0.001 0.000 0.314 265 R C -0.721 175.772 176.300 0.322 0.000 1.053 265 R CA -0.583 55.629 56.100 0.188 0.000 0.931 265 R CB 0.250 30.586 30.300 0.060 0.000 1.024 265 R HN 0.415 nan 8.270 nan 0.000 0.457 266 I N 3.625 124.407 120.570 0.354 0.000 2.404 266 I HA 0.264 4.434 4.170 -0.001 0.000 0.293 266 I C 0.074 176.392 176.117 0.334 0.000 0.992 266 I CA -0.507 61.031 61.300 0.396 0.000 1.149 266 I CB 1.574 39.845 38.000 0.451 0.000 1.315 266 I HN 0.716 nan 8.210 nan 0.000 0.446 267 E N 6.059 126.424 120.200 0.275 0.000 2.204 267 E HA 0.491 4.840 4.350 -0.001 0.000 0.276 267 E C -1.190 175.495 176.600 0.142 0.000 0.974 267 E CA -0.697 55.748 56.400 0.074 0.000 0.815 267 E CB 1.563 31.235 29.700 -0.048 0.000 1.119 267 E HN 0.315 nan 8.360 nan 0.000 0.393 268 I N 4.195 124.821 120.570 0.094 0.000 2.377 268 I HA 0.322 4.492 4.170 -0.001 0.000 0.293 268 I C -0.706 175.541 176.117 0.216 0.000 0.987 268 I CA -0.640 60.752 61.300 0.155 0.000 1.185 268 I CB 0.583 38.635 38.000 0.087 0.000 1.341 268 I HN 0.588 nan 8.210 nan 0.000 0.455 269 Y N 4.108 124.473 120.300 0.109 0.000 2.504 269 Y HA 0.609 5.159 4.550 -0.001 0.000 0.344 269 Y C -0.686 175.310 175.900 0.161 0.000 1.023 269 Y CA -0.337 57.862 58.100 0.164 0.000 1.020 269 Y CB 2.195 40.792 38.460 0.229 0.000 1.282 269 Y HN 0.667 nan 8.280 nan 0.000 0.454 270 T N 4.892 119.393 114.554 -0.088 0.000 3.012 270 T HA 0.299 4.648 4.350 -0.001 0.000 0.330 270 T C -1.579 173.055 174.700 -0.111 0.000 1.321 270 T CA -0.277 61.815 62.100 -0.013 0.000 1.067 270 T CB 1.192 70.098 68.868 0.065 0.000 1.235 270 T HN 0.839 nan 8.240 nan 0.000 0.479 271 Q N 1.536 121.320 119.800 -0.026 0.000 2.464 271 Q HA -0.131 4.209 4.340 -0.001 0.000 0.286 271 Q C -0.442 175.549 176.000 -0.014 0.000 1.343 271 Q CA 0.952 56.759 55.803 0.007 0.000 0.772 271 Q CB -1.243 27.508 28.738 0.022 0.000 1.160 271 Q HN 0.887 nan 8.270 nan 0.000 0.422 272 D N -0.076 120.298 120.400 -0.042 0.000 2.376 272 D HA 0.317 4.957 4.640 -0.001 0.000 0.268 272 D C 0.362 176.698 176.300 0.061 0.000 1.252 272 D CA 0.080 54.072 54.000 -0.014 0.000 1.041 272 D CB 0.278 41.049 40.800 -0.048 0.000 1.109 272 D HN 0.267 nan 8.370 nan 0.000 0.552 273 Y N -3.558 116.776 120.300 0.056 0.000 2.659 273 Y HA 0.525 5.074 4.550 -0.001 0.000 0.333 273 Y C -0.815 175.134 175.900 0.083 0.000 1.064 273 Y CA -1.935 56.206 58.100 0.069 0.000 1.141 273 Y CB 0.467 38.951 38.460 0.039 0.000 1.316 273 Y HN 0.400 nan 8.280 nan 0.000 0.509 274 Y N 1.413 121.820 120.300 0.178 0.000 2.316 274 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 274 Y C 0.643 176.592 175.900 0.082 0.000 1.083 274 Y CA 0.144 58.282 58.100 0.062 0.000 1.206 274 Y CB 1.518 40.021 38.460 0.071 0.000 1.195 274 Y HN 0.845 nan 8.280 nan 0.000 0.497 275 T N 0.229 114.316 114.554 -0.778 0.000 3.111 275 T HA 0.200 4.549 4.350 -0.001 0.000 0.284 275 T C 1.480 175.693 174.700 -0.812 0.000 0.983 275 T CA 0.213 61.912 62.100 -0.667 0.000 0.900 275 T CB -0.000 68.448 68.868 -0.700 0.000 1.132 275 T HN 0.762 nan 8.240 nan 0.000 0.531 276 G N 1.294 109.262 108.800 -1.387 0.000 2.509 276 G HA2 0.007 3.966 3.960 -0.001 0.000 0.218 276 G HA3 0.007 3.966 3.960 -0.001 0.000 0.218 276 G C 0.126 174.936 174.900 -0.149 0.000 1.124 276 G CA 0.035 44.787 45.100 -0.580 0.000 0.776 276 G HN 0.451 nan 8.290 nan 0.000 0.547 277 D N 0.324 120.650 120.400 -0.122 0.000 2.382 277 D HA 0.215 4.855 4.640 -0.001 0.000 0.245 277 D C -1.014 175.317 176.300 0.051 0.000 1.120 277 D CA -1.872 52.176 54.000 0.080 0.000 0.890 277 D CB 1.744 42.636 40.800 0.153 0.000 1.201 277 D HN 0.041 nan 8.370 nan 0.000 0.433 278 P HA -0.077 nan 4.420 nan 0.000 0.225 278 P C 0.203 177.532 177.300 0.049 0.000 1.156 278 P CA 0.786 63.915 63.100 0.048 0.000 0.787 278 P CB 0.284 32.005 31.700 0.034 0.000 0.802 279 D N -1.462 118.968 120.400 0.051 0.000 2.427 279 D HA 0.005 4.645 4.640 -0.001 0.000 0.224 279 D C 0.203 176.535 176.300 0.052 0.000 1.157 279 D CA -0.911 53.117 54.000 0.048 0.000 0.828 279 D CB -1.586 39.239 40.800 0.041 0.000 0.974 279 D HN -0.035 nan 8.370 nan 0.000 0.498 280 N N 2.025 120.759 118.700 0.057 0.000 2.217 280 N HA -0.017 4.723 4.740 -0.001 0.000 0.268 280 N C -2.318 173.229 175.510 0.063 0.000 1.290 280 N CA -0.511 52.574 53.050 0.058 0.000 0.831 280 N CB 0.392 38.907 38.487 0.046 0.000 1.057 280 N HN -0.035 nan 8.380 nan 0.000 0.481 281 P HA 0.083 nan 4.420 nan 0.000 0.271 281 P C -0.773 176.559 177.300 0.053 0.000 1.220 281 P CA -0.039 63.082 63.100 0.035 0.000 0.768 281 P CB 0.722 32.425 31.700 0.004 0.000 0.848 282 T N 3.979 118.568 114.554 0.058 0.000 2.897 282 T HA 0.401 4.750 4.350 -0.001 0.000 0.294 282 T C 0.509 175.241 174.700 0.054 0.000 1.004 282 T CA -0.020 62.128 62.100 0.080 0.000 1.106 282 T CB 0.183 69.103 68.868 0.087 0.000 0.949 282 T HN 0.190 nan 8.240 nan 0.000 0.520 283 I N 2.379 122.996 120.570 0.077 0.000 2.406 283 I HA 0.311 4.480 4.170 -0.001 0.000 0.290 283 I C 0.082 176.251 176.117 0.087 0.000 0.999 283 I CA -0.633 60.678 61.300 0.019 0.000 1.124 283 I CB 1.902 39.912 38.000 0.017 0.000 1.289 283 I HN 0.508 nan 8.210 nan 0.000 0.441 284 T N 4.490 119.054 114.554 0.018 0.000 2.792 284 T HA 0.401 4.750 4.350 -0.001 0.000 0.280 284 T C -1.012 173.725 174.700 0.061 0.000 0.990 284 T CA -0.438 61.738 62.100 0.127 0.000 0.960 284 T CB 0.580 69.521 68.868 0.122 0.000 0.939 284 T HN 0.263 nan 8.240 nan 0.000 0.439 285 W N 2.397 123.752 121.300 0.091 0.000 2.512 285 W HA 0.439 5.098 4.660 -0.001 0.000 0.335 285 W C 0.738 177.335 176.519 0.129 0.000 1.088 285 W CA -0.929 56.476 57.345 0.100 0.000 1.236 285 W CB 0.550 30.043 29.460 0.056 0.000 1.307 285 W HN 0.480 nan 8.180 nan 0.000 0.567 286 N N 1.467 120.395 118.700 0.380 0.000 2.520 286 N HA -0.015 4.724 4.740 -0.001 0.000 0.273 286 N C 0.826 176.452 175.510 0.193 0.000 1.155 286 N CA -0.001 53.244 53.050 0.324 0.000 0.967 286 N CB 1.745 40.493 38.487 0.435 0.000 1.092 286 N HN 0.503 nan 8.380 nan 0.000 0.457 287 V N 4.552 124.482 119.914 0.027 0.000 2.688 287 V HA -0.174 3.945 4.120 -0.001 0.000 0.256 287 V C 1.445 177.308 176.094 -0.384 0.000 1.084 287 V CA 1.657 63.773 62.300 -0.306 0.000 1.103 287 V CB -0.783 30.540 31.823 -0.834 0.000 0.688 287 V HN 0.688 nan 8.190 nan 0.000 0.480 288 H N -1.191 117.866 119.070 -0.022 0.000 2.539 288 H HA 0.168 4.723 4.556 -0.001 0.000 0.269 288 H C 0.475 175.388 175.328 -0.691 0.000 0.980 288 H CA 0.241 56.222 56.048 -0.112 0.000 1.152 288 H CB 0.066 30.000 29.762 0.286 0.000 1.407 288 H HN 0.426 nan 8.280 nan 0.000 0.564 289 D N 1.598 121.626 120.400 -0.620 0.000 2.338 289 D HA -0.077 4.562 4.640 -0.001 0.000 0.255 289 D C 1.012 177.065 176.300 -0.412 0.000 1.237 289 D CA -0.028 53.435 54.000 -0.895 0.000 0.883 289 D CB 0.373 41.114 40.800 -0.097 0.000 1.087 289 D HN 0.087 nan 8.370 nan 0.000 0.485 290 N N 2.833 121.281 118.700 -0.420 0.000 2.571 290 N HA -0.096 4.643 4.740 -0.001 0.000 0.189 290 N C 0.836 176.295 175.510 -0.085 0.000 1.154 290 N CA 0.789 53.729 53.050 -0.183 0.000 0.907 290 N CB 0.215 38.652 38.487 -0.084 0.000 0.977 290 N HN 0.483 nan 8.380 nan 0.000 0.449 291 Q N -0.809 118.979 119.800 -0.019 0.000 2.247 291 Q HA 0.098 4.438 4.340 -0.001 0.000 0.204 291 Q C 1.426 177.477 176.000 0.085 0.000 0.872 291 Q CA -0.215 55.639 55.803 0.086 0.000 0.951 291 Q CB 0.482 29.274 28.738 0.090 0.000 1.099 291 Q HN 0.495 nan 8.270 nan 0.000 0.501 292 R N 0.194 120.632 120.500 -0.105 0.000 2.119 292 R HA 0.018 4.357 4.340 -0.001 0.000 0.222 292 R C 1.617 177.544 176.300 -0.620 0.000 1.088 292 R CA 0.772 56.524 56.100 -0.579 0.000 0.984 292 R CB 0.097 30.215 30.300 -0.303 0.000 0.884 292 R HN 0.055 nan 8.270 nan 0.000 0.447 293 R N 0.044 120.344 120.500 -0.334 0.000 2.121 293 R HA 0.098 4.438 4.340 -0.001 0.000 0.206 293 R C -0.192 175.992 176.300 -0.195 0.000 1.094 293 R CA 0.667 56.581 56.100 -0.310 0.000 1.055 293 R CB 0.207 30.312 30.300 -0.325 0.000 0.964 293 R HN 0.157 nan 8.270 nan 0.000 0.473 294 D N -0.059 120.256 120.400 -0.142 0.000 2.453 294 D HA 0.028 4.667 4.640 -0.001 0.000 0.238 294 D C 0.414 176.709 176.300 -0.008 0.000 1.088 294 D CA -0.413 53.543 54.000 -0.074 0.000 0.854 294 D CB 0.605 41.376 40.800 -0.048 0.000 1.076 294 D HN 0.160 nan 8.370 nan 0.000 0.533 295 W N 4.430 125.571 121.300 -0.266 0.000 2.341 295 W HA -0.167 4.492 4.660 -0.001 0.000 0.283 295 W C 0.035 176.622 176.519 0.113 0.000 1.215 295 W CA 0.438 57.716 57.345 -0.110 0.000 1.211 295 W CB 0.106 29.482 29.460 -0.140 0.000 1.131 295 W HN 0.621 nan 8.180 nan 0.000 0.552 296 W N 0.067 121.408 121.300 0.068 0.000 3.256 296 W HA 0.289 4.948 4.660 -0.002 0.000 0.269 296 W C 1.826 178.307 176.519 -0.064 0.000 1.310 296 W CA 0.594 57.910 57.345 -0.049 0.000 1.673 296 W CB -1.436 28.028 29.460 0.007 0.000 1.115 296 W HN 0.197 nan 8.180 nan 0.000 0.686 297 G N 1.188 110.057 108.800 0.115 0.000 2.148 297 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 297 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 297 G C 0.298 175.200 174.900 0.004 0.000 0.981 297 G CA -0.138 44.983 45.100 0.035 0.000 0.670 297 G HN 0.147 nan 8.290 nan 0.000 0.528 298 N N 1.823 120.552 118.700 0.048 0.000 2.492 298 N HA 0.333 5.072 4.740 -0.001 0.000 0.260 298 N C -1.907 173.565 175.510 -0.063 0.000 1.215 298 N CA -0.795 52.260 53.050 0.009 0.000 0.923 298 N CB 0.930 39.455 38.487 0.064 0.000 1.092 298 N HN 0.246 nan 8.380 nan 0.000 0.448 299 P HA 0.042 nan 4.420 nan 0.000 0.271 299 P C -0.502 176.740 177.300 -0.096 0.000 1.218 299 P CA -0.181 62.851 63.100 -0.112 0.000 0.780 299 P CB 0.731 32.364 31.700 -0.112 0.000 0.901 300 V N 4.254 124.108 119.914 -0.101 0.000 2.364 300 V HA 0.059 4.179 4.120 -0.001 0.000 0.272 300 V C 0.997 177.061 176.094 -0.050 0.000 1.036 300 V CA -0.699 61.497 62.300 -0.174 0.000 0.880 300 V CB 1.337 32.992 31.823 -0.280 0.000 0.991 300 V HN 0.392 nan 8.190 nan 0.000 0.460 301 V N 8.930 128.821 119.914 -0.039 0.000 2.763 301 V HA 0.131 4.250 4.120 -0.001 0.000 0.306 301 V C -0.956 175.207 176.094 0.114 0.000 1.059 301 V CA -0.703 61.623 62.300 0.044 0.000 1.138 301 V CB 1.671 33.525 31.823 0.051 0.000 0.940 301 V HN 0.782 nan 8.190 nan 0.000 0.489 302 P HA -0.136 nan 4.420 nan 0.000 0.218 302 P C 1.850 179.271 177.300 0.200 0.000 1.148 302 P CA 1.881 65.118 63.100 0.229 0.000 0.822 302 P CB -0.027 31.764 31.700 0.153 0.000 0.784 303 S N -2.240 113.537 115.700 0.127 0.000 2.419 303 S HA -0.214 4.256 4.470 -0.001 0.000 0.235 303 S C 1.935 176.578 174.600 0.073 0.000 1.019 303 S CA 0.672 58.922 58.200 0.082 0.000 0.982 303 S CB -1.764 61.467 63.200 0.050 0.000 0.789 303 S HN 0.239 nan 8.310 nan 0.000 0.490 304 W N 1.077 122.311 121.300 -0.109 0.000 2.402 304 W HA 0.007 4.667 4.660 -0.001 0.000 0.286 304 W C 1.507 177.975 176.519 -0.085 0.000 1.221 304 W CA 1.029 58.261 57.345 -0.189 0.000 1.257 304 W CB -0.196 29.039 29.460 -0.374 0.000 1.120 304 W HN 0.313 nan 8.180 nan 0.000 0.551 305 Y N -0.795 119.679 120.300 0.289 0.000 2.365 305 Y HA -0.064 4.486 4.550 -0.001 0.000 0.293 305 Y C 2.834 178.770 175.900 0.060 0.000 1.119 305 Y CA 1.859 60.068 58.100 0.182 0.000 1.203 305 Y CB -1.017 37.556 38.460 0.188 0.000 1.026 305 Y HN -0.014 nan 8.280 nan 0.000 0.549 306 T N -3.266 111.393 114.554 0.176 0.000 3.040 306 T HA 0.081 4.430 4.350 -0.001 0.000 0.252 306 T C 0.480 175.183 174.700 0.005 0.000 1.064 306 T CA 0.178 62.332 62.100 0.090 0.000 1.110 306 T CB 0.056 68.974 68.868 0.083 0.000 0.921 306 T HN -0.126 nan 8.240 nan 0.000 0.480 307 E N 1.579 121.743 120.200 -0.059 0.000 2.216 307 E HA 0.779 5.128 4.350 -0.001 0.000 0.279 307 E C -0.524 175.942 176.600 -0.223 0.000 0.997 307 E CA -0.484 55.846 56.400 -0.117 0.000 0.817 307 E CB 1.767 31.399 29.700 -0.113 0.000 1.096 307 E HN 0.573 nan 8.360 nan 0.000 0.393 308 A N 1.557 124.278 122.820 -0.165 0.000 2.586 308 A HA 0.561 4.880 4.320 -0.001 0.000 0.290 308 A C -0.793 176.744 177.584 -0.078 0.000 1.086 308 A CA -0.712 51.217 52.037 -0.180 0.000 0.665 308 A CB 1.129 20.050 19.000 -0.132 0.000 1.279 308 A HN 0.409 nan 8.150 nan 0.000 0.423 309 S N 0.708 116.396 115.700 -0.019 0.000 2.586 309 S HA 0.387 4.857 4.470 -0.001 0.000 0.274 309 S C 0.092 174.706 174.600 0.022 0.000 1.281 309 S CA -0.520 57.710 58.200 0.050 0.000 1.035 309 S CB 0.759 64.094 63.200 0.224 0.000 0.962 309 S HN 0.566 nan 8.310 nan 0.000 0.512 310 K N 1.112 121.519 120.400 0.011 0.000 2.336 310 K HA 0.305 4.625 4.320 -0.001 0.000 0.262 310 K C 0.037 176.620 176.600 -0.029 0.000 0.992 310 K CA -0.361 55.912 56.287 -0.024 0.000 0.927 310 K CB 0.273 32.755 32.500 -0.028 0.000 0.956 310 K HN 0.453 nan 8.250 nan 0.000 0.495 311 V N -0.171 119.691 119.914 -0.087 0.000 2.864 311 V HA 0.584 4.703 4.120 -0.001 0.000 0.314 311 V C -0.805 175.219 176.094 -0.116 0.000 1.073 311 V CA -1.095 61.140 62.300 -0.107 0.000 0.956 311 V CB 1.325 33.043 31.823 -0.176 0.000 1.023 311 V HN 0.567 nan 8.190 nan 0.000 0.435 312 L N 2.680 123.842 121.223 -0.101 0.000 2.334 312 L HA 0.625 4.964 4.340 -0.001 0.000 0.272 312 L C -0.118 176.691 176.870 -0.101 0.000 1.020 312 L CA -0.812 53.974 54.840 -0.089 0.000 0.812 312 L CB 1.759 43.778 42.059 -0.067 0.000 1.264 312 L HN 0.981 nan 8.230 nan 0.000 0.439 313 D N 0.666 121.014 120.400 -0.087 0.000 2.478 313 D HA 0.162 4.801 4.640 -0.001 0.000 0.274 313 D C 0.850 177.115 176.300 -0.060 0.000 1.234 313 D CA -0.453 53.498 54.000 -0.081 0.000 1.069 313 D CB 0.687 41.444 40.800 -0.073 0.000 1.113 313 D HN 0.365 nan 8.370 nan 0.000 0.571 314 L N -0.775 120.422 121.223 -0.044 0.000 2.376 314 L HA -0.023 4.316 4.340 -0.001 0.000 0.219 314 L C 0.965 177.842 176.870 0.013 0.000 1.133 314 L CA 0.848 55.676 54.840 -0.019 0.000 0.816 314 L CB -0.303 41.759 42.059 0.004 0.000 0.933 314 L HN 0.330 nan 8.230 nan 0.000 0.449 315 D N -0.170 120.231 120.400 0.000 0.000 2.339 315 D HA 0.078 4.718 4.640 -0.001 0.000 0.217 315 D C 1.603 177.903 176.300 0.001 0.000 1.050 315 D CA 0.976 54.982 54.000 0.009 0.000 0.856 315 D CB 0.781 41.582 40.800 0.001 0.000 0.922 315 D HN 0.337 nan 8.370 nan 0.000 0.518 316 G N 1.196 109.989 108.800 -0.012 0.000 2.157 316 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.239 316 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.239 316 G C 0.144 175.030 174.900 -0.024 0.000 0.982 316 G CA -0.429 44.661 45.100 -0.017 0.000 0.650 316 G HN 0.188 nan 8.290 nan 0.000 0.527 317 N N 0.082 118.764 118.700 -0.031 0.000 2.509 317 N HA 0.463 5.203 4.740 -0.001 0.000 0.287 317 N C 0.567 176.047 175.510 -0.051 0.000 1.121 317 N CA -0.352 52.677 53.050 -0.036 0.000 0.977 317 N CB 1.837 40.304 38.487 -0.033 0.000 1.167 317 N HN 0.063 nan 8.380 nan 0.000 0.476 318 V N 2.133 122.017 119.914 -0.050 0.000 2.599 318 V HA -0.058 4.061 4.120 -0.001 0.000 0.300 318 V C 0.860 176.906 176.094 -0.080 0.000 1.034 318 V CA -0.020 62.242 62.300 -0.064 0.000 1.115 318 V CB 0.288 32.079 31.823 -0.054 0.000 0.934 318 V HN 0.448 nan 8.190 nan 0.000 0.485 319 Q N 3.122 122.856 119.800 -0.110 0.000 2.313 319 Q HA 0.153 4.493 4.340 -0.001 0.000 0.266 319 Q C 0.232 176.161 176.000 -0.117 0.000 0.989 319 Q CA 0.080 55.803 55.803 -0.133 0.000 0.890 319 Q CB 0.839 29.455 28.738 -0.204 0.000 1.200 319 Q HN 0.801 nan 8.270 nan 0.000 0.396 320 E N 2.253 122.392 120.200 -0.101 0.000 2.413 320 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 320 E C -0.606 175.936 176.600 -0.097 0.000 1.015 320 E CA -0.126 56.223 56.400 -0.084 0.000 0.916 320 E CB 0.560 30.219 29.700 -0.069 0.000 0.947 320 E HN 0.427 nan 8.360 nan 0.000 0.440 321 I N 4.793 125.316 120.570 -0.079 0.000 2.342 321 I HA 0.154 4.323 4.170 -0.001 0.000 0.291 321 I C -0.369 175.712 176.117 -0.060 0.000 1.010 321 I CA -0.487 60.767 61.300 -0.076 0.000 1.308 321 I CB 0.941 38.904 38.000 -0.060 0.000 1.400 321 I HN 0.450 nan 8.210 nan 0.000 0.488 322 I N 6.526 127.059 120.570 -0.061 0.000 2.353 322 I HA 0.186 4.356 4.170 -0.001 0.000 0.293 322 I C 0.292 176.390 176.117 -0.032 0.000 0.992 322 I CA -0.208 61.065 61.300 -0.046 0.000 1.268 322 I CB 0.920 38.889 38.000 -0.050 0.000 1.387 322 I HN 0.493 nan 8.210 nan 0.000 0.478 323 E N 5.108 125.294 120.200 -0.023 0.000 2.338 323 E HA 0.214 4.563 4.350 -0.001 0.000 0.272 323 E C -0.037 176.557 176.600 -0.011 0.000 1.029 323 E CA -0.697 55.694 56.400 -0.014 0.000 0.872 323 E CB 0.871 30.565 29.700 -0.010 0.000 1.015 323 E HN 0.361 nan 8.360 nan 0.000 0.417 324 R N 1.495 121.993 120.500 -0.004 0.000 2.489 324 R HA 0.003 4.342 4.340 -0.001 0.000 0.287 324 R C 0.702 176.999 176.300 -0.005 0.000 1.053 324 R CA 0.522 56.619 56.100 -0.005 0.000 1.036 324 R CB 0.448 30.750 30.300 0.003 0.000 0.966 324 R HN 0.656 nan 8.270 nan 0.000 0.432 325 T N -0.811 113.736 114.554 -0.011 0.000 2.990 325 T HA 0.091 4.441 4.350 -0.001 0.000 0.249 325 T C 0.281 174.973 174.700 -0.013 0.000 1.039 325 T CA -0.336 61.759 62.100 -0.009 0.000 1.036 325 T CB 0.168 69.030 68.868 -0.010 0.000 0.994 325 T HN 0.472 nan 8.240 nan 0.000 0.489 326 D N 2.830 123.211 120.400 -0.031 0.000 2.364 326 D HA 0.186 4.825 4.640 -0.001 0.000 0.236 326 D C -0.031 176.250 176.300 -0.031 0.000 1.221 326 D CA 0.021 53.987 54.000 -0.057 0.000 0.891 326 D CB 0.242 40.971 40.800 -0.118 0.000 1.190 326 D HN 0.235 nan 8.370 nan 0.000 0.449 327 D N -0.372 120.014 120.400 -0.023 0.000 2.449 327 D HA -0.004 4.636 4.640 -0.001 0.000 0.236 327 D C 0.113 176.513 176.300 0.167 0.000 1.149 327 D CA 0.376 54.429 54.000 0.088 0.000 0.878 327 D CB 0.395 41.306 40.800 0.185 0.000 1.198 327 D HN 0.049 nan 8.370 nan 0.000 0.446 328 S N 0.761 116.554 115.700 0.155 0.000 2.475 328 S HA 0.049 4.519 4.470 -0.001 0.000 0.281 328 S C 1.092 175.730 174.600 0.063 0.000 1.198 328 S CA -0.625 57.641 58.200 0.109 0.000 1.063 328 S CB 1.073 64.292 63.200 0.031 0.000 0.972 328 S HN 0.441 nan 8.310 nan 0.000 0.486 329 E N 3.929 124.133 120.200 0.007 0.000 2.085 329 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 329 E C 1.807 178.071 176.600 -0.559 0.000 0.994 329 E CA 1.488 57.676 56.400 -0.352 0.000 0.801 329 E CB -0.167 29.351 29.700 -0.304 0.000 0.743 329 E HN 0.856 nan 8.360 nan 0.000 0.453 330 L N 0.938 121.739 121.223 -0.702 0.000 1.990 330 L HA -0.256 4.084 4.340 -0.001 0.000 0.213 330 L C 2.344 179.088 176.870 -0.211 0.000 1.072 330 L CA 1.796 56.303 54.840 -0.555 0.000 0.755 330 L CB -0.264 41.632 42.059 -0.272 0.000 0.889 330 L HN 0.170 nan 8.230 nan 0.000 0.432 331 E N -0.262 119.872 120.200 -0.109 0.000 2.077 331 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 331 E C 2.170 178.775 176.600 0.008 0.000 0.989 331 E CA 1.798 58.187 56.400 -0.018 0.000 0.800 331 E CB -0.561 29.151 29.700 0.020 0.000 0.746 331 E HN 0.661 nan 8.360 nan 0.000 0.452 332 V N -0.342 119.562 119.914 -0.016 0.000 3.041 332 V HA -0.047 4.072 4.120 -0.001 0.000 0.260 332 V C 2.028 178.166 176.094 0.072 0.000 1.105 332 V CA 1.898 64.234 62.300 0.059 0.000 1.125 332 V CB -0.656 31.195 31.823 0.046 0.000 0.730 332 V HN 0.270 nan 8.190 nan 0.000 0.479 333 T N -0.677 113.845 114.554 -0.053 0.000 3.056 333 T HA 0.268 4.618 4.350 -0.001 0.000 0.241 333 T C 1.505 176.208 174.700 0.005 0.000 1.006 333 T CA 0.999 63.082 62.100 -0.028 0.000 1.115 333 T CB -0.009 68.775 68.868 -0.140 0.000 0.939 333 T HN 0.705 nan 8.240 nan 0.000 0.462 334 I N -1.048 119.518 120.570 -0.006 0.000 4.338 334 I HA 0.608 4.778 4.170 -0.001 0.000 0.329 334 I C 0.925 177.067 176.117 0.041 0.000 1.378 334 I CA -0.986 60.327 61.300 0.022 0.000 1.170 334 I CB 0.218 38.237 38.000 0.032 0.000 1.206 334 I HN 0.201 nan 8.210 nan 0.000 0.432 335 G N 0.839 109.663 108.800 0.040 0.000 2.588 335 G HA2 0.456 4.416 3.960 -0.001 0.000 0.278 335 G HA3 0.456 4.416 3.960 -0.001 0.000 0.278 335 G C 1.007 175.951 174.900 0.073 0.000 1.307 335 G CA 0.070 45.201 45.100 0.051 0.000 1.016 335 G HN 0.258 nan 8.290 nan 0.000 0.503 336 A N -0.851 122.010 122.820 0.069 0.000 1.978 336 A HA -0.019 4.301 4.320 -0.001 0.000 0.220 336 A C 1.445 179.087 177.584 0.097 0.000 1.170 336 A CA 1.925 54.008 52.037 0.077 0.000 0.636 336 A CB -0.105 18.932 19.000 0.062 0.000 0.810 336 A HN 0.444 nan 8.150 nan 0.000 0.448 337 D N -0.515 119.945 120.400 0.100 0.000 2.559 337 D HA 0.267 4.907 4.640 -0.001 0.000 0.234 337 D C 0.704 177.097 176.300 0.155 0.000 1.226 337 D CA 0.375 54.447 54.000 0.121 0.000 0.830 337 D CB 0.055 40.914 40.800 0.098 0.000 1.028 337 D HN 0.350 nan 8.370 nan 0.000 0.492 338 G N 0.399 109.294 108.800 0.157 0.000 2.599 338 G HA2 0.422 4.381 3.960 -0.001 0.000 0.264 338 G HA3 0.422 4.381 3.960 -0.001 0.000 0.264 338 G C -0.923 174.139 174.900 0.270 0.000 1.200 338 G CA -0.247 44.963 45.100 0.184 0.000 0.896 338 G HN 0.112 nan 8.290 nan 0.000 0.536 339 F N 0.475 120.497 119.950 0.119 0.000 2.628 339 F HA 0.590 5.117 4.527 -0.001 0.000 0.309 339 F C -0.278 175.613 175.800 0.152 0.000 1.108 339 F CA -0.651 57.377 58.000 0.047 0.000 0.971 339 F CB 2.055 41.011 39.000 -0.073 0.000 1.279 339 F HN 0.802 nan 8.300 nan 0.000 0.441 340 S N 4.394 119.594 115.700 -0.834 0.000 2.579 340 S HA 0.863 5.333 4.470 -0.001 0.000 0.272 340 S C -1.403 172.687 174.600 -0.849 0.000 1.141 340 S CA -0.722 57.106 58.200 -0.619 0.000 0.843 340 S CB 1.904 64.964 63.200 -0.233 0.000 1.122 340 S HN 0.979 nan 8.310 nan 0.000 0.468 341 F N -1.016 118.713 119.950 -0.368 0.000 2.577 341 F HA 0.805 5.331 4.527 -0.001 0.000 0.318 341 F C 0.831 176.603 175.800 -0.046 0.000 1.065 341 F CA -0.932 56.933 58.000 -0.224 0.000 0.929 341 F CB 1.187 40.187 39.000 -0.001 0.000 1.237 341 F HN 0.498 nan 8.300 nan 0.000 0.468 342 T N -0.192 114.477 114.554 0.191 0.000 2.901 342 T HA 0.193 4.542 4.350 -0.001 0.000 0.252 342 T C 0.533 175.414 174.700 0.302 0.000 1.035 342 T CA 0.678 62.877 62.100 0.166 0.000 1.142 342 T CB -0.115 68.796 68.868 0.073 0.000 0.869 342 T HN 0.452 nan 8.240 nan 0.000 0.442 343 R N 1.197 121.863 120.500 0.275 0.000 2.393 343 R HA 0.659 4.999 4.340 -0.001 0.000 0.315 343 R C -0.646 175.675 176.300 0.035 0.000 0.952 343 R CA -0.545 55.660 56.100 0.175 0.000 0.842 343 R CB 1.428 31.769 30.300 0.067 0.000 1.163 343 R HN 0.269 nan 8.270 nan 0.000 0.450 344 A N 1.760 124.462 122.820 -0.196 0.000 2.566 344 A HA 0.336 4.656 4.320 -0.001 0.000 0.245 344 A C 1.364 178.757 177.584 -0.318 0.000 1.056 344 A CA 1.108 52.731 52.037 -0.690 0.000 0.757 344 A CB -0.433 18.244 19.000 -0.538 0.000 0.979 344 A HN 1.020 nan 8.150 nan 0.000 0.508 345 G N 1.655 110.279 108.800 -0.293 0.000 2.184 345 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.264 345 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.264 345 G C -0.015 174.855 174.900 -0.050 0.000 0.975 345 G CA 0.557 45.578 45.100 -0.131 0.000 0.642 345 G HN 1.083 nan 8.290 nan 0.000 0.536 346 D N -0.202 120.186 120.400 -0.021 0.000 2.303 346 D HA 0.540 5.180 4.640 -0.001 0.000 0.236 346 D C 1.164 177.503 176.300 0.064 0.000 1.068 346 D CA -0.616 53.395 54.000 0.018 0.000 0.830 346 D CB 1.449 42.258 40.800 0.014 0.000 1.109 346 D HN 0.065 nan 8.370 nan 0.000 0.496 347 E N 2.192 122.434 120.200 0.069 0.000 2.106 347 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 347 E C -0.353 176.278 176.600 0.051 0.000 0.984 347 E CA 0.801 57.267 56.400 0.109 0.000 0.806 347 E CB 0.072 29.829 29.700 0.096 0.000 0.750 347 E HN 0.460 nan 8.360 nan 0.000 0.458 348 D N -0.376 120.033 120.400 0.015 0.000 2.450 348 D HA 0.279 4.919 4.640 -0.001 0.000 0.247 348 D C 0.825 177.087 176.300 -0.063 0.000 1.162 348 D CA 1.289 55.276 54.000 -0.022 0.000 0.879 348 D CB 0.761 41.555 40.800 -0.009 0.000 1.163 348 D HN 0.347 nan 8.370 nan 0.000 0.472 349 G N 1.710 110.419 108.800 -0.152 0.000 2.143 349 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.249 349 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.249 349 G C 0.393 174.978 174.900 -0.526 0.000 0.981 349 G CA 0.508 45.452 45.100 -0.260 0.000 0.665 349 G HN 0.765 nan 8.290 nan 0.000 0.528 350 S N -0.721 114.677 115.700 -0.502 0.000 2.651 350 S HA 0.834 5.304 4.470 -0.001 0.000 0.291 350 S C -0.648 173.437 174.600 -0.859 0.000 1.141 350 S CA -0.842 56.997 58.200 -0.601 0.000 1.027 350 S CB 1.882 64.974 63.200 -0.179 0.000 1.043 350 S HN 0.547 nan 8.310 nan 0.000 0.530 351 Y N 0.150 120.231 120.300 -0.366 0.000 2.361 351 Y HA 0.429 4.978 4.550 -0.001 0.000 0.337 351 Y C 0.230 175.984 175.900 -0.243 0.000 0.965 351 Y CA -0.762 57.225 58.100 -0.189 0.000 1.091 351 Y CB 1.551 39.910 38.460 -0.168 0.000 1.182 351 Y HN 0.697 nan 8.280 nan 0.000 0.450 352 H N 1.854 121.045 119.070 0.200 0.000 2.587 352 H HA 0.358 4.913 4.556 -0.001 0.000 0.325 352 H C 0.790 176.225 175.328 0.178 0.000 1.012 352 H CA -0.144 56.049 56.048 0.242 0.000 1.213 352 H CB 1.753 31.645 29.762 0.217 0.000 1.431 352 H HN 0.992 nan 8.280 nan 0.000 0.492 353 G N 3.687 112.638 108.800 0.252 0.000 2.179 353 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 353 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 353 G C 0.016 174.995 174.900 0.132 0.000 1.010 353 G CA 0.870 46.075 45.100 0.176 0.000 0.736 353 G HN 0.785 nan 8.290 nan 0.000 0.513 354 Q N -2.442 117.432 119.800 0.123 0.000 2.702 354 Q HA 0.749 5.089 4.340 -0.001 0.000 0.289 354 Q C -0.302 175.709 176.000 0.019 0.000 0.923 354 Q CA -0.588 55.261 55.803 0.075 0.000 0.787 354 Q CB 0.511 29.302 28.738 0.089 0.000 1.476 354 Q HN 1.408 nan 8.270 nan 0.000 0.402 355 A N 1.189 123.981 122.820 -0.047 0.000 2.313 355 A HA 0.621 4.940 4.320 -0.001 0.000 0.261 355 A C 0.310 177.653 177.584 -0.402 0.000 1.090 355 A CA 0.096 52.037 52.037 -0.160 0.000 0.807 355 A CB 0.355 19.296 19.000 -0.098 0.000 1.055 355 A HN 0.872 nan 8.150 nan 0.000 0.492 356 S N 0.293 115.585 115.700 -0.681 0.000 2.589 356 S HA 0.315 4.784 4.470 -0.001 0.000 0.265 356 S C -0.022 174.261 174.600 -0.528 0.000 1.342 356 S CA 0.160 57.633 58.200 -1.211 0.000 1.005 356 S CB 0.073 62.734 63.200 -0.898 0.000 0.909 356 S HN 0.724 nan 8.310 nan 0.000 0.555 357 K N 0.720 120.903 120.400 -0.362 0.000 3.239 357 K HA -0.131 4.188 4.320 -0.001 0.000 0.270 357 K C 0.722 177.293 176.600 -0.048 0.000 1.049 357 K CA 0.371 56.604 56.287 -0.091 0.000 0.769 357 K CB -2.699 29.757 32.500 -0.073 0.000 1.305 357 K HN 1.716 nan 8.250 nan 0.000 0.469 358 G N 0.000 108.795 108.800 -0.009 0.000 5.446 358 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 358 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 358 G CA 0.000 45.116 45.100 0.027 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925