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 2iga_1_D 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 QASKGFKLG 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 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 5 I N 5.130 125.698 120.570 -0.003 0.000 2.301 5 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 5 I C -2.062 174.059 176.117 0.007 0.000 1.046 5 I CA -1.907 59.391 61.300 -0.003 0.000 1.282 5 I CB 0.727 38.736 38.000 0.014 0.000 1.409 5 I HN 0.102 nan 8.210 nan 0.000 0.484 6 P HA 0.104 nan 4.420 nan 0.000 0.274 6 P C -0.839 176.430 177.300 -0.052 0.000 1.246 6 P CA -0.709 62.372 63.100 -0.033 0.000 0.795 6 P CB 0.998 32.669 31.700 -0.049 0.000 1.006 7 K N 2.046 122.417 120.400 -0.048 0.000 2.285 7 K HA 0.303 4.622 4.320 -0.001 0.000 0.286 7 K C -2.120 174.402 176.600 -0.131 0.000 1.072 7 K CA -1.716 54.533 56.287 -0.063 0.000 0.913 7 K CB -0.297 32.195 32.500 -0.014 0.000 1.067 7 K HN 0.265 nan 8.250 nan 0.000 0.479 8 P HA -0.093 nan 4.420 nan 0.000 0.268 8 P C 0.679 177.894 177.300 -0.142 0.000 1.208 8 P CA -0.405 62.520 63.100 -0.292 0.000 0.777 8 P CB 0.712 32.039 31.700 -0.622 0.000 0.875 9 V N 1.004 120.858 119.914 -0.101 0.000 2.427 9 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 9 V C 1.238 177.317 176.094 -0.026 0.000 1.051 9 V CA 1.851 64.121 62.300 -0.049 0.000 1.048 9 V CB -1.157 30.642 31.823 -0.040 0.000 0.666 9 V HN 0.705 nan 8.190 nan 0.000 0.456 10 A N 2.138 124.937 122.820 -0.036 0.000 2.531 10 A HA 0.310 4.629 4.320 -0.001 0.000 0.236 10 A C -1.914 175.739 177.584 0.115 0.000 1.062 10 A CA -0.619 51.432 52.037 0.024 0.000 0.760 10 A CB -0.498 18.513 19.000 0.020 0.000 0.995 10 A HN 0.347 nan 8.150 nan 0.000 0.501 11 P HA 0.363 nan 4.420 nan 0.000 0.275 11 P C -0.233 177.100 177.300 0.055 0.000 1.228 11 P CA -0.057 63.085 63.100 0.070 0.000 0.786 11 P CB 0.958 32.661 31.700 0.006 0.000 0.927 12 A N 4.926 127.699 122.820 -0.077 0.000 2.462 12 A HA 0.396 4.716 4.320 -0.001 0.000 0.243 12 A C -1.866 175.514 177.584 -0.340 0.000 1.076 12 A CA -1.194 50.558 52.037 -0.475 0.000 0.773 12 A CB -1.251 17.455 19.000 -0.490 0.000 1.010 12 A HN 0.456 nan 8.150 nan 0.000 0.493 13 P HA 0.018 nan 4.420 nan 0.000 0.267 13 P C -0.799 176.357 177.300 -0.240 0.000 1.200 13 P CA -0.017 62.915 63.100 -0.280 0.000 0.772 13 P CB 0.505 31.991 31.700 -0.357 0.000 0.855 14 D N 2.911 123.217 120.400 -0.158 0.000 2.393 14 D HA 0.201 4.840 4.640 -0.001 0.000 0.232 14 D C -0.082 176.142 176.300 -0.126 0.000 1.192 14 D CA -0.314 53.597 54.000 -0.148 0.000 0.882 14 D CB -0.483 40.254 40.800 -0.105 0.000 1.038 14 D HN 0.191 nan 8.370 nan 0.000 0.499 15 I N 4.494 124.948 120.570 -0.193 0.000 2.428 15 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 15 I C 1.642 177.661 176.117 -0.163 0.000 1.019 15 I CA -0.590 60.611 61.300 -0.165 0.000 1.351 15 I CB 1.595 39.410 38.000 -0.308 0.000 1.412 15 I HN 0.297 nan 8.210 nan 0.000 0.513 16 L N 5.663 126.843 121.223 -0.072 0.000 2.084 16 L HA 0.158 4.497 4.340 -0.001 0.000 0.202 16 L C 0.523 177.370 176.870 -0.038 0.000 1.074 16 L CA 0.760 55.574 54.840 -0.044 0.000 0.757 16 L CB -0.091 41.966 42.059 -0.004 0.000 0.918 16 L HN 0.715 nan 8.230 nan 0.000 0.444 17 R N -1.756 118.749 120.500 0.008 0.000 2.828 17 R HA 0.250 4.589 4.340 -0.001 0.000 0.280 17 R C -0.824 175.556 176.300 0.132 0.000 1.020 17 R CA -0.865 55.261 56.100 0.044 0.000 0.855 17 R CB 0.035 30.325 30.300 -0.016 0.000 1.278 17 R HN 0.065 nan 8.270 nan 0.000 0.495 18 C N 0.073 119.401 119.300 0.046 0.000 2.657 18 C HA 0.722 5.181 4.460 -0.001 0.000 0.420 18 C C 1.267 176.096 174.990 -0.268 0.000 1.323 18 C CA 0.379 59.204 59.018 -0.321 0.000 1.894 18 C CB 0.179 27.360 27.740 -0.933 0.000 2.681 18 C HN 0.954 nan 8.230 nan 0.000 0.613 19 A N 2.538 125.250 122.820 -0.180 0.000 1.917 19 A HA 0.588 4.907 4.320 -0.001 0.000 0.200 19 A C 0.239 177.938 177.584 0.191 0.000 1.671 19 A CA 0.608 52.671 52.037 0.042 0.000 1.034 19 A CB 0.042 19.191 19.000 0.248 0.000 1.057 19 A HN 1.628 nan 8.150 nan 0.000 0.507 20 Y N -2.827 117.542 120.300 0.115 0.000 2.638 20 Y HA 0.767 5.317 4.550 -0.001 0.000 0.335 20 Y C -0.766 175.201 175.900 0.111 0.000 1.155 20 Y CA -1.293 56.889 58.100 0.137 0.000 1.046 20 Y CB 0.684 39.295 38.460 0.252 0.000 1.303 20 Y HN 0.404 nan 8.280 nan 0.000 0.460 21 A N 1.680 124.572 122.820 0.119 0.000 2.350 21 A HA 0.608 4.928 4.320 -0.001 0.000 0.324 21 A C -1.228 176.367 177.584 0.018 0.000 1.118 21 A CA -0.817 51.132 52.037 -0.147 0.000 0.783 21 A CB 1.497 20.414 19.000 -0.139 0.000 1.236 21 A HN 0.800 nan 8.150 nan 0.000 0.457 22 E N 2.349 122.492 120.200 -0.096 0.000 2.109 22 E HA 0.523 4.872 4.350 -0.001 0.000 0.278 22 E C -1.435 175.060 176.600 -0.175 0.000 0.954 22 E CA -0.289 56.060 56.400 -0.085 0.000 0.779 22 E CB 0.608 30.290 29.700 -0.029 0.000 1.093 22 E HN 0.620 nan 8.360 nan 0.000 0.401 23 L N 4.581 125.683 121.223 -0.201 0.000 2.307 23 L HA 0.403 4.742 4.340 -0.001 0.000 0.284 23 L C -0.392 176.394 176.870 -0.140 0.000 1.023 23 L CA -1.160 53.524 54.840 -0.260 0.000 0.810 23 L CB 1.774 43.608 42.059 -0.376 0.000 1.231 23 L HN 0.342 nan 8.230 nan 0.000 0.423 24 V N 4.109 123.981 119.914 -0.070 0.000 2.488 24 V HA 0.265 4.384 4.120 -0.001 0.000 0.277 24 V C 0.261 176.428 176.094 0.122 0.000 1.046 24 V CA -0.480 61.826 62.300 0.010 0.000 0.986 24 V CB 1.414 33.243 31.823 0.011 0.000 0.989 24 V HN 0.552 nan 8.190 nan 0.000 0.475 25 V N 1.960 121.921 119.914 0.077 0.000 2.864 25 V HA 0.615 4.734 4.120 -0.001 0.000 0.314 25 V C 0.826 176.943 176.094 0.039 0.000 1.073 25 V CA 0.161 62.517 62.300 0.093 0.000 0.956 25 V CB 1.662 33.548 31.823 0.104 0.000 1.023 25 V HN 0.845 nan 8.190 nan 0.000 0.435 26 T N -2.023 112.542 114.554 0.018 0.000 3.035 26 T HA 0.116 4.465 4.350 -0.001 0.000 0.259 26 T C 0.425 175.128 174.700 0.004 0.000 1.078 26 T CA 1.231 63.332 62.100 0.001 0.000 1.132 26 T CB -0.142 68.715 68.868 -0.019 0.000 0.900 26 T HN 0.857 nan 8.240 nan 0.000 0.480 27 D N 0.179 120.586 120.400 0.012 0.000 2.336 27 D HA 0.224 4.863 4.640 -0.001 0.000 0.248 27 D C 0.573 176.890 176.300 0.029 0.000 1.326 27 D CA -0.625 53.383 54.000 0.013 0.000 0.973 27 D CB 1.292 42.094 40.800 0.004 0.000 1.255 27 D HN -0.008 nan 8.370 nan 0.000 0.558 28 L N 3.734 124.974 121.223 0.028 0.000 2.127 28 L HA -0.025 4.314 4.340 -0.001 0.000 0.211 28 L C 2.081 178.980 176.870 0.048 0.000 1.089 28 L CA 2.359 57.222 54.840 0.037 0.000 0.757 28 L CB -0.371 41.702 42.059 0.024 0.000 0.899 28 L HN 0.517 nan 8.230 nan 0.000 0.434 29 A N -1.297 121.545 122.820 0.037 0.000 1.872 29 A HA -0.174 4.145 4.320 -0.001 0.000 0.214 29 A C 2.318 179.933 177.584 0.051 0.000 1.187 29 A CA 1.481 53.541 52.037 0.037 0.000 0.614 29 A CB -0.404 18.610 19.000 0.023 0.000 0.826 29 A HN 0.313 nan 8.150 nan 0.000 0.442 30 K N 0.374 120.801 120.400 0.044 0.000 2.103 30 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 30 K C 2.306 178.959 176.600 0.089 0.000 1.048 30 K CA 1.692 58.008 56.287 0.047 0.000 0.930 30 K CB -0.230 32.281 32.500 0.018 0.000 0.716 30 K HN 0.444 nan 8.250 nan 0.000 0.444 31 S N -0.015 115.755 115.700 0.116 0.000 2.368 31 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 31 S C 1.886 176.673 174.600 0.311 0.000 1.029 31 S CA 1.117 59.457 58.200 0.233 0.000 0.988 31 S CB -0.207 63.133 63.200 0.232 0.000 0.838 31 S HN 0.294 nan 8.310 nan 0.000 0.462 32 R N 1.717 122.330 120.500 0.187 0.000 2.096 32 R HA -0.141 4.199 4.340 -0.001 0.000 0.240 32 R C 1.806 178.179 176.300 0.122 0.000 1.139 32 R CA 1.765 57.952 56.100 0.146 0.000 0.952 32 R CB -0.346 29.999 30.300 0.075 0.000 0.854 32 R HN 0.294 nan 8.270 nan 0.000 0.436 33 N N 0.140 118.898 118.700 0.096 0.000 2.094 33 N HA -0.221 4.518 4.740 -0.001 0.000 0.191 33 N C 1.492 177.033 175.510 0.053 0.000 1.023 33 N CA 1.507 54.592 53.050 0.059 0.000 0.857 33 N CB -0.563 37.956 38.487 0.053 0.000 1.013 33 N HN 0.214 nan 8.380 nan 0.000 0.426 34 F N 0.541 120.446 119.950 -0.075 0.000 2.084 34 F HA -0.158 4.369 4.527 -0.001 0.000 0.296 34 F C 1.963 177.615 175.800 -0.247 0.000 1.111 34 F CA 1.334 59.214 58.000 -0.201 0.000 1.224 34 F CB -0.482 38.329 39.000 -0.315 0.000 0.991 34 F HN -0.034 nan 8.300 nan 0.000 0.471 35 Y N -0.797 119.541 120.300 0.063 0.000 2.263 35 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 35 Y C 2.266 178.054 175.900 -0.186 0.000 1.130 35 Y CA 1.487 59.537 58.100 -0.085 0.000 1.179 35 Y CB -0.603 37.875 38.460 0.030 0.000 0.998 35 Y HN -0.071 nan 8.280 nan 0.000 0.532 36 V N -1.096 118.818 119.914 0.000 0.000 2.627 36 V HA -0.092 4.027 4.120 -0.001 0.000 0.239 36 V C 1.515 177.539 176.094 -0.116 0.000 1.077 36 V CA 1.292 63.552 62.300 -0.068 0.000 1.103 36 V CB -0.252 31.558 31.823 -0.021 0.000 0.802 36 V HN 0.184 nan 8.190 nan 0.000 0.482 37 D N 0.460 120.806 120.400 -0.091 0.000 2.123 37 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 37 D C 2.111 178.323 176.300 -0.148 0.000 0.976 37 D CA 1.235 55.176 54.000 -0.098 0.000 0.831 37 D CB 0.001 40.769 40.800 -0.054 0.000 0.974 37 D HN 0.288 nan 8.370 nan 0.000 0.469 38 V N 0.901 120.685 119.914 -0.217 0.000 2.331 38 V HA -0.082 4.037 4.120 -0.001 0.000 0.242 38 V C 2.499 178.387 176.094 -0.343 0.000 1.034 38 V CA 0.938 63.064 62.300 -0.289 0.000 1.027 38 V CB -0.290 31.284 31.823 -0.416 0.000 0.667 38 V HN 0.130 nan 8.190 nan 0.000 0.457 39 L N 0.212 121.172 121.223 -0.439 0.000 2.446 39 L HA 0.266 4.605 4.340 -0.001 0.000 0.219 39 L C 1.845 178.525 176.870 -0.317 0.000 1.116 39 L CA 0.969 55.566 54.840 -0.405 0.000 0.844 39 L CB -0.503 41.266 42.059 -0.484 0.000 0.970 39 L HN 0.619 nan 8.230 nan 0.000 0.457 40 G N 0.769 109.401 108.800 -0.281 0.000 2.148 40 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.254 40 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.254 40 G C 0.337 174.981 174.900 -0.426 0.000 0.981 40 G CA -0.049 44.867 45.100 -0.306 0.000 0.670 40 G HN 0.215 nan 8.290 nan 0.000 0.528 41 L N 0.706 121.728 121.223 -0.335 0.000 2.492 41 L HA 0.257 4.597 4.340 -0.001 0.000 0.280 41 L C 0.982 177.644 176.870 -0.347 0.000 1.240 41 L CA -0.262 54.389 54.840 -0.314 0.000 0.831 41 L CB 0.305 42.253 42.059 -0.186 0.000 1.100 41 L HN 0.206 nan 8.230 nan 0.000 0.505 42 H N 1.048 120.117 119.070 -0.001 0.000 2.476 42 H HA 0.243 4.798 4.556 -0.001 0.000 0.328 42 H C -0.670 174.666 175.328 0.013 0.000 1.073 42 H CA -0.669 55.390 56.048 0.019 0.000 1.229 42 H CB 1.598 31.386 29.762 0.044 0.000 1.432 42 H HN 0.189 nan 8.280 nan 0.000 0.477 43 V N 3.384 123.363 119.914 0.109 0.000 2.470 43 V HA -0.044 4.075 4.120 -0.001 0.000 0.276 43 V C 1.151 177.288 176.094 0.071 0.000 1.040 43 V CA 0.247 62.592 62.300 0.075 0.000 1.008 43 V CB 1.140 32.989 31.823 0.044 0.000 0.990 43 V HN 0.834 nan 8.190 nan 0.000 0.477 44 S N 3.328 119.062 115.700 0.056 0.000 2.439 44 S HA 0.162 4.632 4.470 -0.001 0.000 0.224 44 S C -0.138 174.538 174.600 0.126 0.000 1.029 44 S CA 0.559 58.745 58.200 -0.023 0.000 0.946 44 S CB 0.051 63.057 63.200 -0.322 0.000 0.797 44 S HN 0.746 nan 8.310 nan 0.000 0.504 45 Y N 0.647 120.965 120.300 0.030 0.000 2.598 45 Y HA 0.370 4.920 4.550 -0.001 0.000 0.333 45 Y C -1.978 174.002 175.900 0.133 0.000 1.196 45 Y CA -1.073 57.048 58.100 0.034 0.000 1.145 45 Y CB 0.692 39.091 38.460 -0.102 0.000 1.349 45 Y HN 0.190 nan 8.280 nan 0.000 0.469 46 E N 3.042 122.943 120.200 -0.498 0.000 2.375 46 E HA 0.570 4.919 4.350 -0.001 0.000 0.280 46 E C -2.006 174.374 176.600 -0.366 0.000 0.972 46 E CA -0.875 55.407 56.400 -0.197 0.000 0.782 46 E CB 2.902 32.559 29.700 -0.072 0.000 1.229 46 E HN 0.465 nan 8.360 nan 0.000 0.439 47 D N 0.666 121.013 120.400 -0.087 0.000 3.096 47 D HA 0.113 4.752 4.640 -0.001 0.000 0.277 47 D C 0.535 176.836 176.300 0.002 0.000 1.256 47 D CA -0.266 53.704 54.000 -0.051 0.000 1.044 47 D CB -0.205 40.614 40.800 0.032 0.000 1.318 47 D HN 0.568 nan 8.370 nan 0.000 0.622 48 E N -0.798 119.414 120.200 0.020 0.000 2.435 48 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 48 E C 0.681 177.298 176.600 0.029 0.000 1.029 48 E CA 0.406 56.817 56.400 0.019 0.000 0.865 48 E CB -0.240 29.470 29.700 0.017 0.000 0.833 48 E HN 0.206 nan 8.360 nan 0.000 0.510 49 N N 0.103 118.832 118.700 0.049 0.000 2.463 49 N HA 0.087 4.826 4.740 -0.001 0.000 0.183 49 N C -0.018 175.516 175.510 0.040 0.000 1.064 49 N CA 0.408 53.487 53.050 0.047 0.000 0.879 49 N CB 0.686 39.208 38.487 0.060 0.000 1.148 49 N HN 0.144 nan 8.380 nan 0.000 0.451 50 Q N 0.056 119.900 119.800 0.073 0.000 2.416 50 Q HA 0.575 4.914 4.340 -0.001 0.000 0.281 50 Q C -1.217 174.832 176.000 0.083 0.000 1.067 50 Q CA -0.441 55.386 55.803 0.040 0.000 0.809 50 Q CB 3.150 31.932 28.738 0.074 0.000 1.418 50 Q HN 0.002 nan 8.270 nan 0.000 0.411 51 I N 1.776 122.326 120.570 -0.032 0.000 2.478 51 I HA 0.353 4.522 4.170 -0.001 0.000 0.287 51 I C -1.420 174.654 176.117 -0.072 0.000 1.042 51 I CA -0.673 60.644 61.300 0.029 0.000 1.067 51 I CB 1.271 39.268 38.000 -0.005 0.000 1.233 51 I HN 0.541 nan 8.210 nan 0.000 0.431 52 Y N 6.673 126.971 120.300 -0.003 0.000 2.331 52 Y HA 0.630 5.179 4.550 -0.001 0.000 0.338 52 Y C -0.295 175.589 175.900 -0.027 0.000 0.976 52 Y CA -0.664 57.413 58.100 -0.039 0.000 1.137 52 Y CB 1.360 39.858 38.460 0.063 0.000 1.172 52 Y HN 0.288 nan 8.280 nan 0.000 0.478 53 L N 5.108 126.377 121.223 0.077 0.000 2.381 53 L HA 0.709 5.048 4.340 -0.001 0.000 0.268 53 L C -0.630 176.304 176.870 0.106 0.000 0.997 53 L CA -1.061 53.816 54.840 0.060 0.000 0.818 53 L CB 2.429 44.480 42.059 -0.014 0.000 1.310 53 L HN 0.645 nan 8.230 nan 0.000 0.416 54 R N 0.403 120.970 120.500 0.111 0.000 2.854 54 R HA 0.762 5.101 4.340 -0.001 0.000 0.271 54 R C -0.558 175.855 176.300 0.190 0.000 0.994 54 R CA -0.720 55.461 56.100 0.135 0.000 0.945 54 R CB 1.777 32.115 30.300 0.062 0.000 1.194 54 R HN 0.611 nan 8.270 nan 0.000 0.476 55 S N 0.616 116.439 115.700 0.204 0.000 2.655 55 S HA 0.147 4.616 4.470 -0.001 0.000 0.265 55 S C 0.557 175.326 174.600 0.281 0.000 1.240 55 S CA -0.744 57.605 58.200 0.249 0.000 0.986 55 S CB 0.388 63.747 63.200 0.265 0.000 0.985 55 S HN 0.602 nan 8.310 nan 0.000 0.562 56 F N 1.127 121.163 119.950 0.143 0.000 2.186 56 F HA 0.063 4.589 4.527 -0.001 0.000 0.299 56 F C 2.111 177.952 175.800 0.068 0.000 1.090 56 F CA 1.540 59.589 58.000 0.081 0.000 1.307 56 F CB -0.324 38.759 39.000 0.139 0.000 1.019 56 F HN 0.744 nan 8.300 nan 0.000 0.489 57 E N -0.405 119.883 120.200 0.146 0.000 2.463 57 E HA -0.012 4.337 4.350 -0.001 0.000 0.193 57 E C 0.091 176.709 176.600 0.030 0.000 1.041 57 E CA -0.161 56.278 56.400 0.065 0.000 0.879 57 E CB 0.120 29.924 29.700 0.173 0.000 0.997 57 E HN 0.155 nan 8.360 nan 0.000 0.478 58 E N 0.464 120.675 120.200 0.018 0.000 2.354 58 E HA 0.020 4.369 4.350 -0.001 0.000 0.269 58 E C 0.017 176.593 176.600 -0.041 0.000 1.036 58 E CA -0.186 56.191 56.400 -0.038 0.000 0.876 58 E CB 0.420 30.096 29.700 -0.041 0.000 1.009 58 E HN 0.149 nan 8.360 nan 0.000 0.416 59 F N 4.293 124.166 119.950 -0.127 0.000 2.727 59 F HA 0.332 4.858 4.527 -0.001 0.000 0.302 59 F C 0.657 176.343 175.800 -0.190 0.000 1.107 59 F CA -0.690 57.205 58.000 -0.175 0.000 1.277 59 F CB -0.431 38.418 39.000 -0.252 0.000 1.079 59 F HN 0.377 nan 8.300 nan 0.000 0.594 60 I N -0.358 119.675 120.570 -0.896 0.000 3.138 60 I HA 0.080 4.250 4.170 -0.001 0.000 0.288 60 I C 2.001 177.979 176.117 -0.231 0.000 1.148 60 I CA -0.320 60.684 61.300 -0.494 0.000 1.315 60 I CB 0.324 38.039 38.000 -0.475 0.000 1.426 60 I HN 0.158 nan 8.210 nan 0.000 0.615 61 H N 2.494 121.398 119.070 -0.278 0.000 2.422 61 H HA -0.108 4.447 4.556 -0.001 0.000 0.298 61 H C -0.162 175.110 175.328 -0.092 0.000 1.098 61 H CA 1.921 57.850 56.048 -0.199 0.000 1.315 61 H CB 0.148 29.775 29.762 -0.224 0.000 1.382 61 H HN 0.818 nan 8.280 nan 0.000 0.523 62 H N -3.275 115.746 119.070 -0.082 0.000 3.024 62 H HA 0.142 4.697 4.556 -0.001 0.000 0.324 62 H C -0.780 174.561 175.328 0.022 0.000 1.347 62 H CA -0.598 55.417 56.048 -0.055 0.000 1.182 62 H CB 0.527 30.289 29.762 0.000 0.000 1.889 62 H HN 0.024 nan 8.280 nan 0.000 0.528 63 N N -0.286 118.580 118.700 0.277 0.000 2.257 63 N HA 0.158 4.898 4.740 -0.001 0.000 0.200 63 N C -0.751 174.974 175.510 0.358 0.000 1.163 63 N CA -0.029 53.208 53.050 0.312 0.000 0.891 63 N CB 1.127 39.798 38.487 0.307 0.000 1.067 63 N HN 0.227 nan 8.380 nan 0.000 0.497 64 L N 1.156 122.536 121.223 0.262 0.000 2.464 64 L HA 0.544 4.884 4.340 -0.001 0.000 0.266 64 L C -1.643 175.151 176.870 -0.127 0.000 0.965 64 L CA -0.929 53.980 54.840 0.114 0.000 0.833 64 L CB 1.941 44.054 42.059 0.090 0.000 1.296 64 L HN -0.292 nan 8.230 nan 0.000 0.405 65 V N 5.897 125.673 119.914 -0.230 0.000 2.487 65 V HA 0.523 4.642 4.120 -0.001 0.000 0.298 65 V C -0.384 175.496 176.094 -0.357 0.000 1.028 65 V CA -0.553 61.444 62.300 -0.504 0.000 0.860 65 V CB 1.772 33.154 31.823 -0.734 0.000 0.991 65 V HN 0.584 nan 8.190 nan 0.000 0.427 66 L N 4.317 125.332 121.223 -0.346 0.000 2.280 66 L HA 0.602 4.942 4.340 -0.001 0.000 0.287 66 L C -0.022 176.741 176.870 -0.178 0.000 1.023 66 L CA -0.197 54.510 54.840 -0.223 0.000 0.819 66 L CB 1.578 43.534 42.059 -0.171 0.000 1.212 66 L HN 0.548 nan 8.230 nan 0.000 0.420 67 T N 2.476 116.953 114.554 -0.129 0.000 2.770 67 T HA 0.217 4.566 4.350 -0.001 0.000 0.283 67 T C -0.058 174.624 174.700 -0.031 0.000 0.988 67 T CA -0.651 61.400 62.100 -0.080 0.000 0.957 67 T CB 1.538 70.358 68.868 -0.081 0.000 0.930 67 T HN 0.404 nan 8.240 nan 0.000 0.443 68 K N 2.196 122.589 120.400 -0.012 0.000 2.448 68 K HA 0.441 4.760 4.320 -0.001 0.000 0.278 68 K C 0.320 176.921 176.600 0.002 0.000 1.009 68 K CA 0.077 56.365 56.287 0.003 0.000 0.995 68 K CB 0.146 32.651 32.500 0.009 0.000 0.917 68 K HN 0.876 nan 8.250 nan 0.000 0.481 69 G N 3.076 111.879 108.800 0.005 0.000 2.559 69 G HA2 0.255 4.214 3.960 -0.001 0.000 0.291 69 G HA3 0.255 4.214 3.960 -0.001 0.000 0.291 69 G C -2.453 172.448 174.900 0.001 0.000 1.424 69 G CA -0.857 44.245 45.100 0.003 0.000 0.786 69 G HN 0.446 nan 8.290 nan 0.000 0.485 70 P HA 0.103 nan 4.420 nan 0.000 0.224 70 P C 0.233 177.527 177.300 -0.010 0.000 1.157 70 P CA 0.629 63.725 63.100 -0.007 0.000 0.799 70 P CB 0.597 32.292 31.700 -0.008 0.000 0.809 71 V N 0.867 120.777 119.914 -0.008 0.000 2.443 71 V HA 0.522 4.642 4.120 -0.001 0.000 0.293 71 V C 0.207 176.305 176.094 0.006 0.000 1.021 71 V CA -1.436 60.858 62.300 -0.011 0.000 0.848 71 V CB 1.151 32.964 31.823 -0.017 0.000 0.998 71 V HN 0.107 nan 8.190 nan 0.000 0.424 72 A N 4.107 126.928 122.820 0.003 0.000 2.524 72 A HA 0.733 5.053 4.320 -0.001 0.000 0.250 72 A C 0.491 178.148 177.584 0.123 0.000 1.078 72 A CA 0.837 52.909 52.037 0.058 0.000 0.761 72 A CB 0.005 18.959 19.000 -0.075 0.000 1.012 72 A HN 1.821 nan 8.150 nan 0.000 0.500 73 A N 1.988 124.938 122.820 0.217 0.000 2.586 73 A HA 0.553 4.872 4.320 -0.001 0.000 0.291 73 A C -1.013 176.566 177.584 -0.009 0.000 1.062 73 A CA -0.648 51.465 52.037 0.128 0.000 0.666 73 A CB 0.359 19.371 19.000 0.020 0.000 1.281 73 A HN 1.817 nan 8.150 nan 0.000 0.421 74 L N 0.960 122.140 121.223 -0.071 0.000 2.361 74 L HA 0.448 4.787 4.340 -0.001 0.000 0.278 74 L C 1.141 177.939 176.870 -0.122 0.000 1.113 74 L CA 0.496 55.245 54.840 -0.152 0.000 0.849 74 L CB 0.487 42.464 42.059 -0.137 0.000 1.155 74 L HN 0.858 nan 8.230 nan 0.000 0.452 75 K N 3.782 124.098 120.400 -0.141 0.000 2.166 75 K HA 0.416 4.735 4.320 -0.001 0.000 0.201 75 K C -0.170 176.330 176.600 -0.167 0.000 1.052 75 K CA 0.719 56.929 56.287 -0.128 0.000 0.969 75 K CB 0.321 32.759 32.500 -0.104 0.000 0.761 75 K HN 0.767 nan 8.250 nan 0.000 0.459 76 A N 1.092 123.779 122.820 -0.220 0.000 2.555 76 A HA 0.377 4.697 4.320 -0.001 0.000 0.297 76 A C -1.202 176.097 177.584 -0.474 0.000 1.060 76 A CA -0.919 50.941 52.037 -0.295 0.000 0.710 76 A CB 0.839 19.660 19.000 -0.298 0.000 1.282 76 A HN 0.196 nan 8.150 nan 0.000 0.399 77 M N 1.954 121.201 119.600 -0.588 0.000 2.088 77 M HA 0.726 5.205 4.480 -0.001 0.000 0.346 77 M C -0.010 175.700 176.300 -0.983 0.000 1.111 77 M CA -0.381 54.269 55.300 -1.083 0.000 1.017 77 M CB 1.264 32.959 32.600 -1.509 0.000 1.568 77 M HN 0.866 nan 8.290 nan 0.000 0.445 78 A N 3.986 126.222 122.820 -0.972 0.000 2.305 78 A HA 0.854 5.173 4.320 -0.001 0.000 0.322 78 A C -1.355 175.862 177.584 -0.611 0.000 1.187 78 A CA -0.473 51.133 52.037 -0.719 0.000 0.825 78 A CB 0.499 18.986 19.000 -0.854 0.000 1.164 78 A HN 0.790 nan 8.150 nan 0.000 0.498 79 F N 1.142 120.930 119.950 -0.271 0.000 2.467 79 F HA 0.492 5.019 4.527 -0.001 0.000 0.336 79 F C 0.745 176.343 175.800 -0.336 0.000 1.123 79 F CA -0.411 57.454 58.000 -0.224 0.000 0.964 79 F CB 1.792 40.642 39.000 -0.252 0.000 1.136 79 F HN 0.648 nan 8.300 nan 0.000 0.447 80 R N 2.767 123.093 120.500 -0.290 0.000 2.389 80 R HA 0.533 4.872 4.340 -0.001 0.000 0.295 80 R C -0.671 175.530 176.300 -0.165 0.000 1.075 80 R CA -0.393 55.345 56.100 -0.604 0.000 1.005 80 R CB 0.725 30.694 30.300 -0.551 0.000 0.987 80 R HN 0.621 nan 8.270 nan 0.000 0.452 81 V N 1.875 121.735 119.914 -0.090 0.000 2.966 81 V HA 0.408 4.527 4.120 -0.001 0.000 0.317 81 V C 1.158 177.339 176.094 0.146 0.000 1.070 81 V CA -0.731 61.604 62.300 0.058 0.000 1.008 81 V CB 1.794 33.682 31.823 0.109 0.000 1.070 81 V HN 0.915 nan 8.190 nan 0.000 0.457 82 R N 0.709 121.250 120.500 0.067 0.000 2.093 82 R HA 0.088 4.427 4.340 -0.001 0.000 0.224 82 R C 0.814 177.082 176.300 -0.054 0.000 1.101 82 R CA 1.443 57.584 56.100 0.069 0.000 0.979 82 R CB 0.003 30.300 30.300 -0.004 0.000 0.877 82 R HN 1.032 nan 8.270 nan 0.000 0.441 83 T N -4.202 110.214 114.554 -0.231 0.000 2.906 83 T HA 0.387 4.736 4.350 -0.001 0.000 0.295 83 T C -2.361 172.035 174.700 -0.507 0.000 1.075 83 T CA -2.133 59.610 62.100 -0.594 0.000 1.005 83 T CB 2.215 70.893 68.868 -0.318 0.000 1.136 83 T HN -0.247 nan 8.240 nan 0.000 0.498 84 P HA -0.136 nan 4.420 nan 0.000 0.216 84 P C 1.145 178.414 177.300 -0.051 0.000 1.157 84 P CA 1.318 64.320 63.100 -0.163 0.000 0.880 84 P CB 0.045 31.667 31.700 -0.130 0.000 0.791 85 E N -0.768 119.378 120.200 -0.090 0.000 2.209 85 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 85 E C 1.678 178.262 176.600 -0.025 0.000 0.993 85 E CA 0.961 57.335 56.400 -0.043 0.000 0.819 85 E CB -1.012 28.653 29.700 -0.058 0.000 0.745 85 E HN 0.356 nan 8.360 nan 0.000 0.477 86 D N -0.294 120.082 120.400 -0.041 0.000 2.263 86 D HA -0.097 4.543 4.640 -0.001 0.000 0.208 86 D C 1.647 177.959 176.300 0.019 0.000 0.971 86 D CA 0.690 54.674 54.000 -0.027 0.000 0.867 86 D CB 0.263 41.042 40.800 -0.036 0.000 0.929 86 D HN 0.100 nan 8.370 nan 0.000 0.492 87 V N 1.359 121.323 119.914 0.083 0.000 2.515 87 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 87 V C 1.915 178.073 176.094 0.107 0.000 1.058 87 V CA 1.359 63.746 62.300 0.144 0.000 1.064 87 V CB -0.232 31.720 31.823 0.215 0.000 0.675 87 V HN 0.041 nan 8.190 nan 0.000 0.461 88 D N 0.160 120.603 120.400 0.071 0.000 2.149 88 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 88 D C 2.241 178.570 176.300 0.048 0.000 0.972 88 D CA 0.971 55.008 54.000 0.061 0.000 0.835 88 D CB -0.034 40.791 40.800 0.041 0.000 0.966 88 D HN 0.406 nan 8.370 nan 0.000 0.476 89 K N 0.829 121.239 120.400 0.017 0.000 2.057 89 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 89 K C 2.147 178.749 176.600 0.003 0.000 1.050 89 K CA 1.037 57.324 56.287 0.000 0.000 0.935 89 K CB -0.039 32.435 32.500 -0.043 0.000 0.715 89 K HN -0.019 nan 8.250 nan 0.000 0.439 90 A N 1.489 124.277 122.820 -0.053 0.000 1.908 90 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 90 A C 2.080 179.765 177.584 0.169 0.000 1.181 90 A CA 1.866 53.852 52.037 -0.084 0.000 0.627 90 A CB -0.472 18.345 19.000 -0.306 0.000 0.818 90 A HN 0.426 nan 8.150 nan 0.000 0.445 91 E N -0.311 119.980 120.200 0.152 0.000 2.047 91 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 91 E C 2.173 178.878 176.600 0.175 0.000 0.987 91 E CA 0.989 57.501 56.400 0.187 0.000 0.799 91 E CB -0.274 29.514 29.700 0.146 0.000 0.752 91 E HN 0.526 nan 8.360 nan 0.000 0.449 92 A N 0.247 123.144 122.820 0.127 0.000 1.902 92 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 92 A C 2.048 179.687 177.584 0.093 0.000 1.181 92 A CA 1.513 53.606 52.037 0.093 0.000 0.623 92 A CB -0.995 18.044 19.000 0.065 0.000 0.818 92 A HN 0.567 nan 8.150 nan 0.000 0.443 93 Y N -1.184 119.099 120.300 -0.028 0.000 2.097 93 Y HA -0.286 4.264 4.550 -0.001 0.000 0.282 93 Y C 2.150 177.957 175.900 -0.155 0.000 1.152 93 Y CA 2.359 60.382 58.100 -0.127 0.000 1.136 93 Y CB -0.358 37.967 38.460 -0.225 0.000 0.975 93 Y HN 0.395 nan 8.280 nan 0.000 0.498 94 Y N -0.292 120.117 120.300 0.181 0.000 2.475 94 Y HA -0.114 4.435 4.550 -0.001 0.000 0.289 94 Y C 2.457 178.389 175.900 0.054 0.000 1.121 94 Y CA 1.042 59.223 58.100 0.134 0.000 1.257 94 Y CB -0.276 38.297 38.460 0.189 0.000 1.026 94 Y HN 0.213 nan 8.280 nan 0.000 0.555 95 Q N 0.162 120.061 119.800 0.164 0.000 2.016 95 Q HA -0.246 4.093 4.340 -0.001 0.000 0.200 95 Q C 2.138 178.146 176.000 0.013 0.000 0.978 95 Q CA 1.701 57.555 55.803 0.085 0.000 0.833 95 Q CB -0.146 28.640 28.738 0.079 0.000 0.895 95 Q HN 0.498 nan 8.270 nan 0.000 0.427 96 E N 0.585 120.761 120.200 -0.040 0.000 2.130 96 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 96 E C 1.763 178.291 176.600 -0.120 0.000 0.998 96 E CA 0.934 57.276 56.400 -0.097 0.000 0.806 96 E CB -0.064 29.541 29.700 -0.158 0.000 0.738 96 E HN 0.308 nan 8.360 nan 0.000 0.459 97 L N -0.998 120.138 121.223 -0.145 0.000 2.291 97 L HA 0.052 4.392 4.340 -0.001 0.000 0.214 97 L C 1.585 178.428 176.870 -0.044 0.000 1.120 97 L CA 0.631 55.398 54.840 -0.122 0.000 0.799 97 L CB -0.042 41.931 42.059 -0.144 0.000 0.925 97 L HN 0.500 nan 8.230 nan 0.000 0.446 98 G N -1.050 107.747 108.800 -0.006 0.000 2.130 98 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 98 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 98 G C 0.071 174.992 174.900 0.035 0.000 0.999 98 G CA -0.210 44.895 45.100 0.009 0.000 0.686 98 G HN 0.274 nan 8.290 nan 0.000 0.515 99 C N 0.374 119.726 119.300 0.086 0.000 2.405 99 C HA 0.670 5.129 4.460 -0.001 0.000 0.365 99 C C 1.304 176.348 174.990 0.090 0.000 1.233 99 C CA -0.818 58.261 59.018 0.103 0.000 2.230 99 C CB 0.921 28.791 27.740 0.216 0.000 2.443 99 C HN 0.675 nan 8.230 nan 0.000 0.556 100 R N 1.824 122.356 120.500 0.053 0.000 2.522 100 R HA 0.315 4.655 4.340 -0.001 0.000 0.284 100 R C 0.188 176.527 176.300 0.066 0.000 1.032 100 R CA 0.686 56.816 56.100 0.049 0.000 1.049 100 R CB 0.372 30.687 30.300 0.024 0.000 0.956 100 R HN 0.967 nan 8.270 nan 0.000 0.422 101 T N 0.577 115.183 114.554 0.088 0.000 2.907 101 T HA 0.393 4.742 4.350 -0.001 0.000 0.292 101 T C -0.836 173.942 174.700 0.130 0.000 1.043 101 T CA -0.979 61.187 62.100 0.110 0.000 1.003 101 T CB 1.888 70.843 68.868 0.146 0.000 1.084 101 T HN 0.682 nan 8.240 nan 0.000 0.483 102 E N 0.877 121.187 120.200 0.185 0.000 2.260 102 E HA 0.493 4.842 4.350 -0.001 0.000 0.266 102 E C -1.169 175.652 176.600 0.368 0.000 0.887 102 E CA -0.832 55.725 56.400 0.261 0.000 0.777 102 E CB 1.620 31.514 29.700 0.323 0.000 1.205 102 E HN 0.593 nan 8.360 nan 0.000 0.414 103 R N 3.460 124.094 120.500 0.223 0.000 2.255 103 R HA 0.389 4.728 4.340 -0.001 0.000 0.326 103 R C -0.993 175.316 176.300 0.015 0.000 0.986 103 R CA -0.328 55.874 56.100 0.170 0.000 0.847 103 R CB 0.771 31.147 30.300 0.128 0.000 1.111 103 R HN 0.448 nan 8.270 nan 0.000 0.452 104 R N 4.164 124.610 120.500 -0.091 0.000 2.409 104 R HA 0.216 4.555 4.340 -0.001 0.000 0.313 104 R C 0.132 176.380 176.300 -0.086 0.000 0.953 104 R CA -0.981 54.976 56.100 -0.238 0.000 0.849 104 R CB 1.592 31.503 30.300 -0.647 0.000 1.171 104 R HN 0.382 nan 8.270 nan 0.000 0.458 105 K N 0.977 121.349 120.400 -0.047 0.000 2.283 105 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 105 K C 0.139 176.732 176.600 -0.012 0.000 1.048 105 K CA 1.350 57.637 56.287 -0.000 0.000 0.948 105 K CB 0.185 32.688 32.500 0.004 0.000 0.742 105 K HN 0.492 nan 8.250 nan 0.000 0.458 106 D N -0.759 119.604 120.400 -0.062 0.000 2.440 106 D HA 0.253 4.892 4.640 -0.001 0.000 0.216 106 D C -0.251 176.001 176.300 -0.081 0.000 1.150 106 D CA 0.393 54.355 54.000 -0.063 0.000 0.832 106 D CB 0.857 41.615 40.800 -0.069 0.000 0.992 106 D HN 0.223 nan 8.370 nan 0.000 0.502 107 G N -0.175 108.572 108.800 -0.090 0.000 2.712 107 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.686 107 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.686 107 G C 0.103 174.928 174.900 -0.125 0.000 1.321 107 G CA -0.849 44.228 45.100 -0.038 0.000 0.813 107 G HN 0.179 nan 8.290 nan 0.000 0.599 108 F N -0.168 119.803 119.950 0.036 0.000 2.569 108 F HA 0.443 4.969 4.527 -0.001 0.000 0.295 108 F C 1.670 177.484 175.800 0.024 0.000 1.115 108 F CA 0.886 58.908 58.000 0.036 0.000 1.450 108 F CB 0.559 39.594 39.000 0.058 0.000 1.107 108 F HN 0.445 nan 8.300 nan 0.000 0.563 109 V N -0.020 120.008 119.914 0.190 0.000 3.040 109 V HA 0.278 4.398 4.120 -0.001 0.000 0.312 109 V C -0.528 175.603 176.094 0.062 0.000 1.115 109 V CA -1.455 60.925 62.300 0.134 0.000 0.998 109 V CB 2.308 34.172 31.823 0.067 0.000 1.042 109 V HN -0.126 nan 8.190 nan 0.000 0.433 110 K N 1.991 122.429 120.400 0.063 0.000 2.414 110 K HA 0.408 4.727 4.320 -0.001 0.000 0.272 110 K C 1.054 177.437 176.600 -0.362 0.000 0.993 110 K CA 0.840 56.934 56.287 -0.322 0.000 0.964 110 K CB 0.371 32.404 32.500 -0.778 0.000 0.925 110 K HN 1.237 nan 8.250 nan 0.000 0.487 111 G N 1.293 109.742 108.800 -0.584 0.000 2.179 111 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.260 111 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.260 111 G C -0.001 174.683 174.900 -0.360 0.000 0.977 111 G CA -0.198 44.461 45.100 -0.736 0.000 0.641 111 G HN 0.426 nan 8.290 nan 0.000 0.533 112 I N 0.963 121.380 120.570 -0.256 0.000 2.509 112 I HA 0.603 4.772 4.170 -0.001 0.000 0.293 112 I C 1.259 177.311 176.117 -0.108 0.000 1.020 112 I CA -0.106 61.046 61.300 -0.248 0.000 1.088 112 I CB 0.994 38.800 38.000 -0.324 0.000 1.267 112 I HN 0.103 nan 8.210 nan 0.000 0.430 113 G N 3.830 112.613 108.800 -0.027 0.000 3.086 113 G HA2 0.020 3.980 3.960 -0.001 0.000 0.159 113 G HA3 0.020 3.980 3.960 -0.001 0.000 0.159 113 G C -0.409 174.547 174.900 0.094 0.000 1.654 113 G CA -0.037 45.081 45.100 0.030 0.000 1.078 113 G HN 0.591 nan 8.290 nan 0.000 0.558 114 D N 0.765 121.251 120.400 0.142 0.000 2.412 114 D HA 0.433 5.072 4.640 -0.001 0.000 0.257 114 D C 0.019 176.478 176.300 0.265 0.000 1.217 114 D CA 0.542 54.642 54.000 0.166 0.000 0.897 114 D CB 0.366 41.261 40.800 0.159 0.000 1.132 114 D HN 0.512 nan 8.370 nan 0.000 0.493 115 A N 3.765 126.747 122.820 0.270 0.000 2.486 115 A HA 0.571 4.891 4.320 -0.001 0.000 0.300 115 A C -1.549 176.318 177.584 0.472 0.000 1.048 115 A CA -0.862 51.424 52.037 0.416 0.000 0.696 115 A CB 1.356 20.651 19.000 0.492 0.000 1.278 115 A HN 0.568 nan 8.150 nan 0.000 0.405 116 L N 1.810 123.310 121.223 0.463 0.000 2.282 116 L HA 0.645 4.984 4.340 -0.001 0.000 0.288 116 L C 0.069 177.138 176.870 0.331 0.000 1.033 116 L CA -0.039 55.058 54.840 0.428 0.000 0.807 116 L CB 0.971 43.251 42.059 0.368 0.000 1.209 116 L HN 0.754 nan 8.230 nan 0.000 0.423 117 R N 3.607 124.223 120.500 0.193 0.000 2.532 117 R HA 0.767 5.106 4.340 -0.001 0.000 0.295 117 R C -1.430 174.867 176.300 -0.004 0.000 0.968 117 R CA -0.748 55.289 56.100 -0.106 0.000 0.916 117 R CB 2.236 32.153 30.300 -0.638 0.000 1.124 117 R HN 0.504 nan 8.270 nan 0.000 0.463 118 V N 1.965 121.850 119.914 -0.048 0.000 2.925 118 V HA 0.272 4.391 4.120 -0.001 0.000 0.311 118 V C -1.123 174.915 176.094 -0.093 0.000 1.104 118 V CA -0.744 61.510 62.300 -0.076 0.000 0.954 118 V CB 2.383 34.057 31.823 -0.248 0.000 1.022 118 V HN 0.772 nan 8.190 nan 0.000 0.427 119 E N 4.619 124.781 120.200 -0.065 0.000 2.001 119 E HA 0.253 4.602 4.350 -0.001 0.000 0.279 119 E C -0.882 175.680 176.600 -0.063 0.000 1.045 119 E CA -0.483 55.873 56.400 -0.074 0.000 0.833 119 E CB 0.683 30.347 29.700 -0.060 0.000 1.077 119 E HN 0.792 nan 8.360 nan 0.000 0.397 120 D N 3.138 123.476 120.400 -0.103 0.000 2.398 120 D HA 0.053 4.693 4.640 -0.001 0.000 0.247 120 D C -1.688 174.546 176.300 -0.110 0.000 1.227 120 D CA -2.073 51.903 54.000 -0.040 0.000 0.980 120 D CB 0.621 41.349 40.800 -0.119 0.000 1.106 120 D HN -0.009 nan 8.370 nan 0.000 0.493 121 P HA -0.069 nan 4.420 nan 0.000 0.218 121 P C 1.037 178.184 177.300 -0.255 0.000 1.146 121 P CA 1.205 64.133 63.100 -0.286 0.000 0.813 121 P CB 0.057 31.464 31.700 -0.488 0.000 0.778 122 L N -3.132 117.949 121.223 -0.237 0.000 2.592 122 L HA 0.313 4.652 4.340 -0.001 0.000 0.227 122 L C 1.389 178.164 176.870 -0.158 0.000 1.127 122 L CA 0.551 55.352 54.840 -0.066 0.000 0.884 122 L CB -0.780 41.375 42.059 0.161 0.000 1.065 122 L HN 0.109 nan 8.230 nan 0.000 0.457 123 G N -0.076 108.600 108.800 -0.208 0.000 2.141 123 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.231 123 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.231 123 G C -0.053 174.598 174.900 -0.414 0.000 0.984 123 G CA -0.495 44.416 45.100 -0.314 0.000 0.660 123 G HN 0.169 nan 8.290 nan 0.000 0.525 124 F N 1.583 121.411 119.950 -0.204 0.000 2.399 124 F HA 0.525 5.051 4.527 -0.001 0.000 0.334 124 F C -1.608 174.076 175.800 -0.193 0.000 1.097 124 F CA -2.424 55.459 58.000 -0.195 0.000 1.076 124 F CB 1.792 40.665 39.000 -0.213 0.000 1.162 124 F HN -0.134 nan 8.300 nan 0.000 0.495 125 P HA 0.096 nan 4.420 nan 0.000 0.274 125 P C -1.300 176.039 177.300 0.066 0.000 1.504 125 P CA -0.015 63.076 63.100 -0.015 0.000 1.011 125 P CB -0.009 31.641 31.700 -0.083 0.000 1.366 126 Y N 1.237 121.451 120.300 -0.144 0.000 2.376 126 Y HA 0.438 4.987 4.550 -0.001 0.000 0.325 126 Y C 1.001 176.713 175.900 -0.314 0.000 1.199 126 Y CA -1.525 56.437 58.100 -0.229 0.000 1.206 126 Y CB 1.418 39.799 38.460 -0.132 0.000 1.229 126 Y HN 0.370 nan 8.280 nan 0.000 0.480 127 E N 2.267 122.279 120.200 -0.313 0.000 2.222 127 E HA 0.502 4.851 4.350 -0.001 0.000 0.267 127 E C -1.954 174.445 176.600 -0.335 0.000 0.884 127 E CA -0.509 55.765 56.400 -0.210 0.000 0.764 127 E CB 1.056 30.668 29.700 -0.146 0.000 1.169 127 E HN 0.390 nan 8.360 nan 0.000 0.413 128 F N 4.574 124.674 119.950 0.249 0.000 2.495 128 F HA 0.565 5.091 4.527 -0.001 0.000 0.327 128 F C -0.328 175.690 175.800 0.363 0.000 1.103 128 F CA -0.752 57.403 58.000 0.258 0.000 0.949 128 F CB 1.186 40.307 39.000 0.200 0.000 1.142 128 F HN 0.397 nan 8.300 nan 0.000 0.457 129 F N 1.498 121.654 119.950 0.342 0.000 2.678 129 F HA 0.544 5.070 4.527 -0.001 0.000 0.308 129 F C -1.113 174.873 175.800 0.309 0.000 1.118 129 F CA -1.176 57.003 58.000 0.297 0.000 0.959 129 F CB 1.153 40.304 39.000 0.253 0.000 1.305 129 F HN 0.393 nan 8.300 nan 0.000 0.443 130 F N 0.964 121.066 119.950 0.253 0.000 2.532 130 F HA 0.468 4.994 4.527 -0.001 0.000 0.276 130 F C 0.549 176.560 175.800 0.351 0.000 0.911 130 F CA 0.447 58.527 58.000 0.134 0.000 1.196 130 F CB 0.037 39.100 39.000 0.106 0.000 1.087 130 F HN 0.509 nan 8.300 nan 0.000 0.775 131 E N 1.860 122.198 120.200 0.229 0.000 2.415 131 E HA 0.271 4.620 4.350 -0.001 0.000 0.263 131 E C -0.566 176.087 176.600 0.087 0.000 0.995 131 E CA 0.528 56.959 56.400 0.053 0.000 0.915 131 E CB 0.670 30.476 29.700 0.177 0.000 0.951 131 E HN 0.179 nan 8.360 nan 0.000 0.449 132 T N 1.561 116.109 114.554 -0.010 0.000 2.957 132 T HA 0.119 4.468 4.350 -0.001 0.000 0.336 132 T C -0.967 173.755 174.700 0.037 0.000 1.462 132 T CA -0.740 61.350 62.100 -0.017 0.000 1.073 132 T CB 1.417 70.293 68.868 0.013 0.000 1.319 132 T HN 0.277 nan 8.240 nan 0.000 0.485 133 T N 4.572 119.114 114.554 -0.020 0.000 2.751 133 T HA 0.210 4.560 4.350 -0.001 0.000 0.290 133 T C 0.299 175.130 174.700 0.217 0.000 0.919 133 T CA 0.145 62.266 62.100 0.034 0.000 1.136 133 T CB -0.544 68.266 68.868 -0.098 0.000 0.875 133 T HN 0.499 nan 8.240 nan 0.000 0.532 134 H N 1.439 120.550 119.070 0.068 0.000 2.815 134 H HA 0.353 4.908 4.556 -0.001 0.000 0.350 134 H C 0.708 176.098 175.328 0.103 0.000 1.080 134 H CA -0.779 55.349 56.048 0.133 0.000 1.433 134 H CB 0.690 30.549 29.762 0.162 0.000 1.432 134 H HN 0.436 nan 8.280 nan 0.000 0.592 135 V N -0.031 120.001 119.914 0.196 0.000 3.181 135 V HA 0.260 4.380 4.120 -0.001 0.000 0.314 135 V C 0.130 176.272 176.094 0.078 0.000 1.173 135 V CA -1.291 61.075 62.300 0.109 0.000 1.052 135 V CB 1.826 33.672 31.823 0.038 0.000 1.123 135 V HN 0.794 nan 8.190 nan 0.000 0.454 136 E N 1.276 121.497 120.200 0.036 0.000 2.406 136 E HA 0.046 4.395 4.350 -0.001 0.000 0.258 136 E C 0.144 176.730 176.600 -0.023 0.000 1.043 136 E CA -0.135 56.269 56.400 0.007 0.000 0.929 136 E CB 0.357 30.048 29.700 -0.015 0.000 0.969 136 E HN 0.589 nan 8.360 nan 0.000 0.462 137 R N 5.122 125.623 120.500 0.001 0.000 2.343 137 R HA 0.035 4.374 4.340 -0.001 0.000 0.326 137 R C 0.478 176.739 176.300 -0.065 0.000 1.055 137 R CA -0.067 56.027 56.100 -0.010 0.000 0.961 137 R CB 0.284 30.586 30.300 0.003 0.000 0.978 137 R HN 0.665 nan 8.270 nan 0.000 0.443 138 L N 5.361 126.434 121.223 -0.249 0.000 2.653 138 L HA 0.038 4.378 4.340 -0.001 0.000 0.232 138 L C 1.664 177.930 176.870 -1.006 0.000 1.169 138 L CA -0.280 54.235 54.840 -0.543 0.000 0.951 138 L CB -0.442 41.226 42.059 -0.651 0.000 1.181 138 L HN 0.714 nan 8.230 nan 0.000 0.460 139 H N -0.424 118.214 119.070 -0.720 0.000 2.521 139 H HA -0.043 4.513 4.556 -0.001 0.000 0.286 139 H C 1.240 176.251 175.328 -0.529 0.000 1.034 139 H CA 0.839 56.509 56.048 -0.630 0.000 1.278 139 H CB 0.006 29.651 29.762 -0.195 0.000 1.386 139 H HN 0.432 nan 8.280 nan 0.000 0.567 140 M N 0.674 119.735 119.600 -0.900 0.000 2.502 140 M HA 0.240 4.719 4.480 -0.001 0.000 0.351 140 M C -0.002 175.996 176.300 -0.504 0.000 1.118 140 M CA -0.181 54.679 55.300 -0.734 0.000 0.952 140 M CB 1.026 33.333 32.600 -0.489 0.000 1.424 140 M HN -0.102 nan 8.290 nan 0.000 0.529 141 R N 0.649 120.887 120.500 -0.437 0.000 4.138 141 R HA 0.142 4.481 4.340 -0.001 0.000 0.206 141 R C -0.058 176.361 176.300 0.199 0.000 1.667 141 R CA 0.006 56.051 56.100 -0.091 0.000 1.481 141 R CB -0.694 29.542 30.300 -0.107 0.000 1.388 141 R HN 0.357 nan 8.270 nan 0.000 0.776 142 Y N 0.694 121.151 120.300 0.262 0.000 2.497 142 Y HA -0.174 4.376 4.550 -0.001 0.000 0.292 142 Y C 1.983 177.988 175.900 0.174 0.000 1.137 142 Y CA 1.026 59.249 58.100 0.206 0.000 1.285 142 Y CB -0.005 38.478 38.460 0.039 0.000 0.991 142 Y HN 0.402 nan 8.280 nan 0.000 0.556 143 D N -0.033 120.525 120.400 0.264 0.000 2.264 143 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 143 D C 1.491 177.907 176.300 0.194 0.000 0.966 143 D CA 1.130 55.242 54.000 0.187 0.000 0.864 143 D CB -0.471 40.406 40.800 0.129 0.000 0.933 143 D HN 0.386 nan 8.370 nan 0.000 0.499 144 L N -1.253 120.123 121.223 0.255 0.000 2.513 144 L HA 0.133 4.472 4.340 -0.001 0.000 0.222 144 L C 0.568 177.599 176.870 0.267 0.000 1.096 144 L CA -0.510 54.496 54.840 0.276 0.000 0.857 144 L CB -0.278 41.987 42.059 0.344 0.000 1.026 144 L HN -0.097 nan 8.230 nan 0.000 0.469 145 Y N 2.431 122.781 120.300 0.083 0.000 2.632 145 Y HA 0.002 4.552 4.550 -0.001 0.000 0.329 145 Y C 1.020 176.874 175.900 -0.076 0.000 1.174 145 Y CA -0.463 57.535 58.100 -0.169 0.000 1.469 145 Y CB 0.595 38.992 38.460 -0.105 0.000 1.242 145 Y HN 0.052 nan 8.280 nan 0.000 0.540 146 S N 4.120 119.576 115.700 -0.406 0.000 2.654 146 S HA 0.570 5.040 4.470 -0.001 0.000 0.283 146 S C 1.021 175.392 174.600 -0.381 0.000 1.180 146 S CA -0.444 57.580 58.200 -0.292 0.000 1.021 146 S CB 1.570 64.623 63.200 -0.244 0.000 1.018 146 S HN 0.967 nan 8.310 nan 0.000 0.532 147 A N 2.096 124.829 122.820 -0.146 0.000 2.131 147 A HA 0.178 4.497 4.320 -0.001 0.000 0.220 147 A C 1.623 179.141 177.584 -0.109 0.000 1.158 147 A CA 1.322 53.327 52.037 -0.054 0.000 0.665 147 A CB -1.151 17.851 19.000 0.005 0.000 0.795 147 A HN 1.298 nan 8.150 nan 0.000 0.460 148 G N -0.712 107.966 108.800 -0.203 0.000 3.899 148 G HA2 0.383 4.342 3.960 -0.001 0.000 0.293 148 G HA3 0.383 4.342 3.960 -0.001 0.000 0.293 148 G C -0.092 174.632 174.900 -0.292 0.000 1.054 148 G CA -0.115 44.865 45.100 -0.201 0.000 0.846 148 G HN 0.337 nan 8.290 nan 0.000 0.525 149 E N 0.956 120.862 120.200 -0.491 0.000 2.652 149 E HA 0.050 4.400 4.350 -0.001 0.000 0.255 149 E C 0.191 176.592 176.600 -0.332 0.000 0.952 149 E CA 0.205 56.260 56.400 -0.575 0.000 0.947 149 E CB 0.220 29.218 29.700 -1.171 0.000 0.912 149 E HN 0.190 nan 8.360 nan 0.000 0.489 150 L N 5.940 127.027 121.223 -0.226 0.000 2.261 150 L HA 0.134 4.473 4.340 -0.001 0.000 0.289 150 L C 1.210 178.093 176.870 0.020 0.000 1.059 150 L CA -0.524 54.254 54.840 -0.103 0.000 0.816 150 L CB 0.814 42.753 42.059 -0.200 0.000 1.191 150 L HN 0.615 nan 8.230 nan 0.000 0.431 151 V N 0.895 120.829 119.914 0.034 0.000 3.125 151 V HA 0.281 4.400 4.120 -0.001 0.000 0.249 151 V C 0.858 177.054 176.094 0.169 0.000 1.113 151 V CA 0.295 62.656 62.300 0.102 0.000 1.106 151 V CB -0.081 31.654 31.823 -0.147 0.000 0.768 151 V HN 0.791 nan 8.190 nan 0.000 0.468 152 R N -0.345 120.263 120.500 0.180 0.000 2.710 152 R HA 0.573 4.912 4.340 -0.001 0.000 0.270 152 R C -1.783 174.617 176.300 0.168 0.000 1.021 152 R CA -0.886 55.308 56.100 0.156 0.000 0.889 152 R CB 2.310 32.661 30.300 0.086 0.000 1.243 152 R HN 0.250 nan 8.270 nan 0.000 0.464 153 L N 1.409 122.636 121.223 0.007 0.000 2.319 153 L HA 0.160 4.499 4.340 -0.001 0.000 0.280 153 L C 0.325 176.994 176.870 -0.335 0.000 1.099 153 L CA 0.748 55.373 54.840 -0.358 0.000 0.828 153 L CB 0.929 42.743 42.059 -0.407 0.000 1.150 153 L HN 0.736 nan 8.230 nan 0.000 0.442 154 D N 2.327 122.453 120.400 -0.456 0.000 2.394 154 D HA 0.092 4.732 4.640 -0.001 0.000 0.226 154 D C -0.330 175.678 176.300 -0.488 0.000 0.990 154 D CA 0.899 54.663 54.000 -0.394 0.000 0.902 154 D CB 0.318 40.893 40.800 -0.375 0.000 1.038 154 D HN 0.753 nan 8.370 nan 0.000 0.499 155 H N -3.003 115.643 119.070 -0.705 0.000 2.951 155 H HA 0.215 4.770 4.556 -0.001 0.000 0.292 155 H C -1.661 173.251 175.328 -0.694 0.000 1.412 155 H CA -0.849 54.740 56.048 -0.764 0.000 1.206 155 H CB -0.284 28.946 29.762 -0.886 0.000 1.862 155 H HN -0.113 nan 8.280 nan 0.000 0.502 156 F N 0.627 120.524 119.950 -0.088 0.000 2.594 156 F HA 0.504 5.031 4.527 -0.001 0.000 0.335 156 F C 0.418 176.165 175.800 -0.089 0.000 1.058 156 F CA -0.915 56.995 58.000 -0.150 0.000 0.981 156 F CB 1.437 40.292 39.000 -0.242 0.000 1.289 156 F HN 0.554 nan 8.300 nan 0.000 0.490 157 N N 0.794 119.433 118.700 -0.102 0.000 2.336 157 N HA 0.259 4.998 4.740 -0.001 0.000 0.290 157 N C -1.943 173.419 175.510 -0.246 0.000 1.058 157 N CA -0.448 52.423 53.050 -0.298 0.000 0.865 157 N CB 2.048 40.125 38.487 -0.683 0.000 1.581 157 N HN 0.735 nan 8.380 nan 0.000 0.480 158 Q N 1.402 121.045 119.800 -0.260 0.000 2.340 158 Q HA 0.486 4.825 4.340 -0.001 0.000 0.268 158 Q C -0.696 175.237 176.000 -0.111 0.000 1.031 158 Q CA -0.958 54.683 55.803 -0.271 0.000 0.804 158 Q CB 2.850 31.184 28.738 -0.673 0.000 1.286 158 Q HN 0.285 nan 8.270 nan 0.000 0.448 159 V N 1.929 121.898 119.914 0.091 0.000 2.407 159 V HA 0.501 4.620 4.120 -0.001 0.000 0.278 159 V C -0.026 176.197 176.094 0.214 0.000 1.037 159 V CA -0.156 62.207 62.300 0.106 0.000 0.900 159 V CB 1.413 33.296 31.823 0.101 0.000 0.983 159 V HN 0.774 nan 8.190 nan 0.000 0.459 160 T N 6.071 120.695 114.554 0.117 0.000 2.956 160 T HA 0.453 4.803 4.350 -0.001 0.000 0.312 160 T C -2.258 172.465 174.700 0.038 0.000 1.151 160 T CA -1.341 60.830 62.100 0.119 0.000 1.024 160 T CB 2.380 71.350 68.868 0.170 0.000 1.140 160 T HN 0.371 nan 8.240 nan 0.000 0.473 161 P HA 0.046 nan 4.420 nan 0.000 0.216 161 P C -0.089 177.199 177.300 -0.020 0.000 1.153 161 P CA 0.918 64.014 63.100 -0.007 0.000 0.848 161 P CB 0.219 31.908 31.700 -0.018 0.000 0.787 162 D N -1.054 119.336 120.400 -0.016 0.000 2.453 162 D HA 0.115 4.754 4.640 -0.001 0.000 0.238 162 D C 0.960 177.250 176.300 -0.017 0.000 1.088 162 D CA -0.482 53.503 54.000 -0.025 0.000 0.854 162 D CB 1.225 42.012 40.800 -0.022 0.000 1.076 162 D HN -0.279 nan 8.370 nan 0.000 0.533 163 V N 5.438 125.333 119.914 -0.031 0.000 2.346 163 V HA -0.033 4.087 4.120 -0.001 0.000 0.244 163 V C -0.898 175.195 176.094 -0.003 0.000 1.037 163 V CA 1.069 63.355 62.300 -0.024 0.000 1.029 163 V CB -1.026 30.774 31.823 -0.039 0.000 0.663 163 V HN 0.484 nan 8.190 nan 0.000 0.454 164 P HA -0.220 nan 4.420 nan 0.000 0.216 164 P C 1.759 179.076 177.300 0.029 0.000 1.157 164 P CA 1.669 64.778 63.100 0.014 0.000 0.880 164 P CB -0.138 31.564 31.700 0.004 0.000 0.791 165 R N -0.379 120.135 120.500 0.022 0.000 2.096 165 R HA -0.127 4.212 4.340 -0.001 0.000 0.240 165 R C 2.377 178.724 176.300 0.079 0.000 1.139 165 R CA 2.211 58.331 56.100 0.035 0.000 0.952 165 R CB -1.313 28.991 30.300 0.008 0.000 0.854 165 R HN 0.190 nan 8.270 nan 0.000 0.436 166 G N 0.457 109.304 108.800 0.077 0.000 2.408 166 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 166 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 166 G C 1.504 176.505 174.900 0.168 0.000 1.150 166 G CA 0.607 45.799 45.100 0.154 0.000 0.776 166 G HN 0.341 nan 8.290 nan 0.000 0.542 167 R N 0.350 120.895 120.500 0.075 0.000 2.073 167 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 167 R C 2.474 178.807 176.300 0.055 0.000 1.134 167 R CA 1.565 57.690 56.100 0.041 0.000 0.952 167 R CB -0.281 30.039 30.300 0.034 0.000 0.850 167 R HN 0.155 nan 8.270 nan 0.000 0.433 168 K N 0.260 120.707 120.400 0.078 0.000 2.032 168 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 168 K C 2.063 178.724 176.600 0.101 0.000 1.048 168 K CA 1.856 58.190 56.287 0.077 0.000 0.927 168 K CB -0.636 31.909 32.500 0.075 0.000 0.712 168 K HN 0.338 nan 8.250 nan 0.000 0.441 169 Y N 1.352 121.669 120.300 0.028 0.000 2.145 169 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 169 Y C 2.041 177.991 175.900 0.082 0.000 1.145 169 Y CA 1.519 59.648 58.100 0.049 0.000 1.148 169 Y CB -0.531 37.951 38.460 0.037 0.000 0.981 169 Y HN -0.009 nan 8.280 nan 0.000 0.507 170 L N 0.336 121.333 121.223 -0.376 0.000 2.083 170 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 170 L C 2.495 179.325 176.870 -0.067 0.000 1.083 170 L CA 1.770 56.387 54.840 -0.373 0.000 0.752 170 L CB -0.554 41.309 42.059 -0.326 0.000 0.899 170 L HN 0.326 nan 8.230 nan 0.000 0.433 171 E N -0.042 120.142 120.200 -0.026 0.000 2.051 171 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 171 E C 1.774 178.373 176.600 -0.003 0.000 0.991 171 E CA 1.360 57.770 56.400 0.017 0.000 0.799 171 E CB -0.080 29.635 29.700 0.025 0.000 0.748 171 E HN 0.439 nan 8.360 nan 0.000 0.449 172 D N 0.738 121.138 120.400 -0.000 0.000 2.158 172 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 172 D C 1.813 178.114 176.300 0.003 0.000 0.995 172 D CA 0.737 54.758 54.000 0.035 0.000 0.846 172 D CB -0.116 40.741 40.800 0.095 0.000 0.941 172 D HN 0.139 nan 8.370 nan 0.000 0.456 173 L N -0.977 120.196 121.223 -0.084 0.000 2.478 173 L HA 0.053 4.393 4.340 -0.001 0.000 0.223 173 L C 1.404 178.145 176.870 -0.214 0.000 1.140 173 L CA 0.883 55.594 54.840 -0.215 0.000 0.842 173 L CB 0.097 42.062 42.059 -0.157 0.000 0.953 173 L HN 0.263 nan 8.230 nan 0.000 0.452 174 G N -1.193 107.525 108.800 -0.136 0.000 2.211 174 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.201 174 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.201 174 G C 0.175 174.909 174.900 -0.277 0.000 0.997 174 G CA -0.476 44.492 45.100 -0.221 0.000 0.652 174 G HN 0.146 nan 8.290 nan 0.000 0.500 175 F N 1.687 121.504 119.950 -0.221 0.000 2.572 175 F HA 0.528 5.054 4.527 -0.001 0.000 0.370 175 F C 1.322 177.009 175.800 -0.188 0.000 1.103 175 F CA 0.126 57.992 58.000 -0.224 0.000 1.286 175 F CB 0.542 39.437 39.000 -0.175 0.000 1.105 175 F HN -0.036 nan 8.300 nan 0.000 0.583 176 R N 1.904 122.341 120.500 -0.105 0.000 2.294 176 R HA 0.459 4.798 4.340 -0.001 0.000 0.319 176 R C -1.166 175.215 176.300 0.135 0.000 0.984 176 R CA -0.709 55.375 56.100 -0.028 0.000 0.861 176 R CB 1.233 31.475 30.300 -0.095 0.000 1.104 176 R HN 0.378 nan 8.270 nan 0.000 0.451 177 V N 3.382 123.378 119.914 0.136 0.000 2.521 177 V HA -0.007 4.113 4.120 -0.001 0.000 0.286 177 V C 1.278 177.485 176.094 0.189 0.000 1.034 177 V CA 0.677 63.078 62.300 0.168 0.000 1.045 177 V CB 0.923 32.826 31.823 0.133 0.000 0.974 177 V HN 1.058 nan 8.190 nan 0.000 0.480 178 T N 1.610 116.294 114.554 0.216 0.000 3.045 178 T HA 0.285 4.634 4.350 -0.001 0.000 0.239 178 T C 0.404 175.204 174.700 0.167 0.000 1.008 178 T CA -0.077 62.133 62.100 0.183 0.000 1.143 178 T CB 0.401 69.353 68.868 0.141 0.000 0.894 178 T HN 0.633 nan 8.240 nan 0.000 0.451 179 E N 1.151 121.453 120.200 0.171 0.000 2.433 179 E HA 0.573 4.922 4.350 -0.001 0.000 0.273 179 E C -1.646 175.132 176.600 0.297 0.000 0.950 179 E CA -0.914 55.580 56.400 0.155 0.000 0.796 179 E CB 2.062 31.737 29.700 -0.042 0.000 1.330 179 E HN 0.526 nan 8.360 nan 0.000 0.455 180 D N -0.327 120.263 120.400 0.317 0.000 2.639 180 D HA 0.405 5.044 4.640 -0.001 0.000 0.271 180 D C -1.074 175.471 176.300 0.408 0.000 1.254 180 D CA -0.596 53.660 54.000 0.427 0.000 0.810 180 D CB 0.610 41.594 40.800 0.306 0.000 1.351 180 D HN 0.343 nan 8.370 nan 0.000 0.427 181 I N 0.325 121.144 120.570 0.415 0.000 2.418 181 I HA 0.344 4.513 4.170 -0.001 0.000 0.287 181 I C -0.238 176.098 176.117 0.364 0.000 1.008 181 I CA -0.375 61.143 61.300 0.363 0.000 1.104 181 I CB 1.631 39.821 38.000 0.318 0.000 1.264 181 I HN 0.189 nan 8.210 nan 0.000 0.438 182 Q N 3.866 123.862 119.800 0.326 0.000 2.605 182 Q HA 0.451 4.790 4.340 -0.001 0.000 0.296 182 Q C -1.616 174.581 176.000 0.329 0.000 1.056 182 Q CA -1.047 54.952 55.803 0.326 0.000 0.778 182 Q CB 2.777 31.639 28.738 0.207 0.000 1.497 182 Q HN 0.661 nan 8.270 nan 0.000 0.443 183 D N -1.476 119.129 120.400 0.341 0.000 2.525 183 D HA 0.176 4.816 4.640 -0.001 0.000 0.249 183 D C -0.216 176.219 176.300 0.224 0.000 1.072 183 D CA -0.530 53.648 54.000 0.296 0.000 1.067 183 D CB 0.596 41.613 40.800 0.361 0.000 1.282 183 D HN 0.267 nan 8.370 nan 0.000 0.587 184 D N -0.850 119.685 120.400 0.226 0.000 2.371 184 D HA -0.032 4.607 4.640 -0.001 0.000 0.221 184 D C 0.117 176.499 176.300 0.137 0.000 0.986 184 D CA 0.785 54.886 54.000 0.168 0.000 0.899 184 D CB 0.121 41.020 40.800 0.163 0.000 0.902 184 D HN 0.465 nan 8.370 nan 0.000 0.530 185 E N -0.926 119.363 120.200 0.148 0.000 2.569 185 E HA 0.373 4.723 4.350 -0.001 0.000 0.205 185 E C 1.061 177.712 176.600 0.085 0.000 1.006 185 E CA -0.070 56.397 56.400 0.111 0.000 0.985 185 E CB 0.820 30.592 29.700 0.119 0.000 1.060 185 E HN 0.095 nan 8.360 nan 0.000 0.460 186 G N 0.392 109.243 108.800 0.086 0.000 2.157 186 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 186 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 186 G C 0.442 175.351 174.900 0.016 0.000 0.979 186 G CA 0.276 45.408 45.100 0.053 0.000 0.650 186 G HN 0.280 nan 8.290 nan 0.000 0.529 187 T N 1.702 116.256 114.554 -0.001 0.000 2.856 187 T HA 0.560 4.909 4.350 -0.001 0.000 0.292 187 T C 0.315 174.897 174.700 -0.197 0.000 0.980 187 T CA 0.530 62.533 62.100 -0.161 0.000 1.091 187 T CB 1.494 70.189 68.868 -0.289 0.000 0.936 187 T HN 0.187 nan 8.240 nan 0.000 0.503 188 T N 3.293 117.697 114.554 -0.249 0.000 2.794 188 T HA 0.347 4.696 4.350 -0.001 0.000 0.280 188 T C 0.023 174.539 174.700 -0.305 0.000 0.987 188 T CA -0.433 61.585 62.100 -0.137 0.000 0.993 188 T CB 0.764 69.613 68.868 -0.031 0.000 0.939 188 T HN 0.572 nan 8.240 nan 0.000 0.449 189 Y N 1.264 121.589 120.300 0.041 0.000 2.498 189 Y HA 0.609 5.158 4.550 -0.001 0.000 0.259 189 Y C 1.134 177.040 175.900 0.010 0.000 1.086 189 Y CA -0.206 57.908 58.100 0.023 0.000 1.287 189 Y CB 0.691 39.164 38.460 0.021 0.000 1.146 189 Y HN 0.775 nan 8.280 nan 0.000 0.523 190 A N -0.219 122.693 122.820 0.154 0.000 2.590 190 A HA 0.827 5.146 4.320 -0.001 0.000 0.294 190 A C -1.709 175.903 177.584 0.047 0.000 1.046 190 A CA -0.173 51.847 52.037 -0.029 0.000 0.684 190 A CB 0.385 19.330 19.000 -0.091 0.000 1.279 190 A HN 0.227 nan 8.150 nan 0.000 0.415 191 A N 0.689 123.394 122.820 -0.191 0.000 2.574 191 A HA 0.767 5.086 4.320 -0.001 0.000 0.297 191 A C -1.653 175.848 177.584 -0.138 0.000 1.062 191 A CA -0.324 51.752 52.037 0.065 0.000 0.686 191 A CB 1.031 20.051 19.000 0.032 0.000 1.285 191 A HN 1.071 nan 8.150 nan 0.000 0.403 192 W N 2.677 123.929 121.300 -0.080 0.000 2.785 192 W HA 0.649 5.308 4.660 -0.001 0.000 0.333 192 W C -0.556 175.954 176.519 -0.015 0.000 1.062 192 W CA -0.577 56.678 57.345 -0.150 0.000 1.233 192 W CB 2.206 31.474 29.460 -0.320 0.000 1.413 192 W HN 0.829 nan 8.180 nan 0.000 0.489 193 M N 1.916 121.655 119.600 0.231 0.000 2.520 193 M HA 0.488 4.968 4.480 -0.001 0.000 0.283 193 M C -1.618 174.919 176.300 0.396 0.000 1.237 193 M CA -0.741 54.717 55.300 0.263 0.000 0.885 193 M CB 2.377 35.065 32.600 0.147 0.000 1.727 193 M HN 0.590 nan 8.290 nan 0.000 0.468 194 H N -0.377 118.861 119.070 0.280 0.000 2.928 194 H HA 0.758 5.313 4.556 -0.001 0.000 0.371 194 H C -0.613 174.747 175.328 0.053 0.000 1.186 194 H CA -0.801 55.372 56.048 0.208 0.000 1.134 194 H CB 1.995 31.804 29.762 0.078 0.000 1.824 194 H HN 0.663 nan 8.280 nan 0.000 0.554 195 R N 0.923 121.327 120.500 -0.159 0.000 2.243 195 R HA 0.036 4.375 4.340 -0.001 0.000 0.193 195 R C 1.476 177.790 176.300 0.024 0.000 0.933 195 R CA 0.963 56.871 56.100 -0.319 0.000 1.105 195 R CB -0.174 29.855 30.300 -0.450 0.000 1.169 195 R HN 0.802 nan 8.270 nan 0.000 0.599 196 K N 0.279 120.759 120.400 0.133 0.000 2.525 196 K HA 0.054 4.373 4.320 -0.001 0.000 0.192 196 K C 0.637 177.314 176.600 0.128 0.000 1.029 196 K CA 1.141 57.492 56.287 0.107 0.000 1.029 196 K CB 0.228 32.759 32.500 0.051 0.000 0.814 196 K HN 0.189 nan 8.250 nan 0.000 0.503 197 G N 1.309 110.216 108.800 0.178 0.000 2.132 197 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.228 197 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.228 197 G C 0.134 174.882 174.900 -0.253 0.000 1.000 197 G CA 0.409 45.395 45.100 -0.191 0.000 0.693 197 G HN 0.652 nan 8.290 nan 0.000 0.515 198 T N -3.788 110.654 114.554 -0.187 0.000 2.889 198 T HA 0.664 5.014 4.350 -0.001 0.000 0.278 198 T C 1.509 176.053 174.700 -0.259 0.000 0.995 198 T CA 0.206 62.208 62.100 -0.164 0.000 0.966 198 T CB 1.668 70.515 68.868 -0.035 0.000 1.237 198 T HN 0.528 nan 8.240 nan 0.000 0.591 199 V N 1.439 121.226 119.914 -0.212 0.000 2.380 199 V HA 0.001 4.120 4.120 -0.001 0.000 0.251 199 V C 1.105 177.314 176.094 0.191 0.000 1.063 199 V CA 2.096 64.302 62.300 -0.156 0.000 1.055 199 V CB -1.487 30.237 31.823 -0.165 0.000 0.657 199 V HN 1.101 nan 8.190 nan 0.000 0.455 200 H N -3.059 116.004 119.070 -0.011 0.000 3.037 200 H HA 0.406 4.961 4.556 -0.001 0.000 0.336 200 H C -0.764 174.605 175.328 0.069 0.000 1.323 200 H CA -0.814 55.285 56.048 0.086 0.000 1.159 200 H CB 1.256 31.065 29.762 0.078 0.000 1.882 200 H HN 0.016 nan 8.280 nan 0.000 0.535 201 D N -0.230 120.283 120.400 0.189 0.000 2.454 201 D HA 0.113 4.753 4.640 -0.001 0.000 0.219 201 D C 0.246 176.616 176.300 0.117 0.000 1.081 201 D CA 0.794 54.854 54.000 0.100 0.000 0.867 201 D CB 1.260 42.238 40.800 0.296 0.000 1.054 201 D HN 0.543 nan 8.370 nan 0.000 0.500 202 T N -0.923 113.732 114.554 0.169 0.000 2.754 202 T HA 0.795 5.144 4.350 -0.001 0.000 0.296 202 T C -1.946 172.763 174.700 0.015 0.000 1.205 202 T CA -0.553 61.607 62.100 0.099 0.000 1.009 202 T CB 1.541 70.480 68.868 0.117 0.000 1.368 202 T HN -0.046 nan 8.240 nan 0.000 0.509 203 A N 1.325 124.067 122.820 -0.131 0.000 2.589 203 A HA 0.745 5.064 4.320 -0.001 0.000 0.296 203 A C -1.942 175.412 177.584 -0.383 0.000 1.062 203 A CA -0.679 51.140 52.037 -0.364 0.000 0.686 203 A CB 1.103 19.694 19.000 -0.682 0.000 1.282 203 A HN 0.775 nan 8.150 nan 0.000 0.404 204 L N 1.077 122.053 121.223 -0.411 0.000 2.329 204 L HA 0.692 5.032 4.340 -0.001 0.000 0.279 204 L C -0.304 176.351 176.870 -0.359 0.000 1.014 204 L CA -0.542 54.115 54.840 -0.305 0.000 0.814 204 L CB 2.152 44.101 42.059 -0.183 0.000 1.257 204 L HN 0.689 nan 8.230 nan 0.000 0.424 205 T N 1.170 115.570 114.554 -0.258 0.000 2.809 205 T HA 0.381 4.730 4.350 -0.001 0.000 0.284 205 T C 0.389 175.050 174.700 -0.065 0.000 0.992 205 T CA -0.570 61.413 62.100 -0.195 0.000 0.957 205 T CB 1.651 70.360 68.868 -0.265 0.000 0.942 205 T HN 0.775 nan 8.240 nan 0.000 0.439 206 G N 1.650 110.444 108.800 -0.009 0.000 2.305 206 G HA2 0.488 4.447 3.960 -0.001 0.000 0.243 206 G HA3 0.488 4.447 3.960 -0.001 0.000 0.243 206 G C 0.348 175.274 174.900 0.043 0.000 1.288 206 G CA 0.301 45.410 45.100 0.015 0.000 0.901 206 G HN 1.056 nan 8.290 nan 0.000 0.516 207 G N 1.787 110.605 108.800 0.030 0.000 2.320 207 G HA2 0.235 4.194 3.960 -0.001 0.000 0.297 207 G HA3 0.235 4.194 3.960 -0.001 0.000 0.297 207 G C -0.819 174.095 174.900 0.023 0.000 1.344 207 G CA -1.162 43.961 45.100 0.038 0.000 0.851 207 G HN 0.663 nan 8.290 nan 0.000 0.567 208 N N 0.423 119.133 118.700 0.016 0.000 2.411 208 N HA 0.457 5.197 4.740 -0.001 0.000 0.265 208 N C 0.498 176.002 175.510 -0.009 0.000 1.266 208 N CA 1.218 54.266 53.050 -0.004 0.000 0.889 208 N CB 1.254 39.734 38.487 -0.010 0.000 1.069 208 N HN 1.112 nan 8.380 nan 0.000 0.476 209 G N 1.494 110.275 108.800 -0.031 0.000 2.708 209 G HA2 0.529 4.488 3.960 -0.001 0.000 0.289 209 G HA3 0.529 4.488 3.960 -0.001 0.000 0.289 209 G C -3.123 171.680 174.900 -0.161 0.000 1.416 209 G CA -1.075 43.989 45.100 -0.060 0.000 0.829 209 G HN 0.250 nan 8.290 nan 0.000 0.480 210 P HA 0.344 nan 4.420 nan 0.000 0.276 210 P C -0.735 176.376 177.300 -0.316 0.000 1.243 210 P CA -0.001 62.721 63.100 -0.630 0.000 0.768 210 P CB 1.213 32.045 31.700 -1.446 0.000 0.856 211 R N 1.905 122.400 120.500 -0.008 0.000 2.771 211 R HA 0.539 4.878 4.340 -0.001 0.000 0.274 211 R C -0.835 175.605 176.300 0.233 0.000 0.987 211 R CA -1.229 54.910 56.100 0.065 0.000 0.908 211 R CB 1.892 32.197 30.300 0.008 0.000 1.213 211 R HN 0.358 nan 8.270 nan 0.000 0.468 212 L N 2.985 124.289 121.223 0.134 0.000 2.260 212 L HA 0.237 4.576 4.340 -0.001 0.000 0.289 212 L C 1.123 177.996 176.870 0.005 0.000 1.057 212 L CA 0.102 54.994 54.840 0.087 0.000 0.811 212 L CB 0.597 42.671 42.059 0.025 0.000 1.184 212 L HN 0.655 nan 8.230 nan 0.000 0.429 213 H N 4.900 123.908 119.070 -0.103 0.000 2.276 213 H HA 0.017 4.572 4.556 -0.001 0.000 0.301 213 H C -0.279 175.048 175.328 -0.002 0.000 1.073 213 H CA 1.865 57.821 56.048 -0.153 0.000 1.311 213 H CB 0.382 29.967 29.762 -0.295 0.000 1.379 213 H HN 0.806 nan 8.280 nan 0.000 0.494 214 H N -3.084 116.073 119.070 0.145 0.000 2.967 214 H HA 0.364 4.919 4.556 -0.001 0.000 0.318 214 H C -1.487 173.938 175.328 0.161 0.000 1.375 214 H CA -0.786 55.366 56.048 0.174 0.000 1.132 214 H CB 0.869 30.821 29.762 0.318 0.000 1.848 214 H HN -0.067 nan 8.280 nan 0.000 0.524 215 V N 0.558 120.660 119.914 0.314 0.000 2.513 215 V HA 0.689 4.808 4.120 -0.001 0.000 0.299 215 V C 0.163 176.302 176.094 0.076 0.000 1.035 215 V CA -0.426 61.964 62.300 0.149 0.000 0.889 215 V CB 1.184 33.083 31.823 0.125 0.000 0.988 215 V HN 0.993 nan 8.190 nan 0.000 0.440 216 A N 4.345 126.965 122.820 -0.333 0.000 2.318 216 A HA 0.895 5.214 4.320 -0.001 0.000 0.317 216 A C -1.157 176.087 177.584 -0.566 0.000 1.159 216 A CA -0.319 51.453 52.037 -0.442 0.000 0.799 216 A CB 0.590 18.898 19.000 -1.153 0.000 1.194 216 A HN 0.604 nan 8.150 nan 0.000 0.479 217 F N 1.067 120.965 119.950 -0.087 0.000 2.492 217 F HA 0.559 5.085 4.527 -0.001 0.000 0.327 217 F C 0.910 176.729 175.800 0.031 0.000 1.079 217 F CA -0.135 57.843 58.000 -0.037 0.000 0.967 217 F CB 2.434 41.438 39.000 0.006 0.000 1.169 217 F HN 0.476 nan 8.300 nan 0.000 0.472 218 S N 0.274 116.108 115.700 0.223 0.000 2.617 218 S HA 0.640 5.109 4.470 -0.001 0.000 0.283 218 S C -0.092 174.582 174.600 0.123 0.000 1.189 218 S CA -0.745 57.580 58.200 0.208 0.000 1.036 218 S CB 1.436 64.745 63.200 0.181 0.000 1.014 218 S HN 0.710 nan 8.310 nan 0.000 0.522 219 T N -1.349 113.255 114.554 0.083 0.000 2.940 219 T HA 0.483 4.832 4.350 -0.001 0.000 0.288 219 T C 0.547 175.243 174.700 -0.005 0.000 1.045 219 T CA -0.627 61.455 62.100 -0.029 0.000 1.018 219 T CB 0.733 69.578 68.868 -0.038 0.000 1.151 219 T HN 0.612 nan 8.240 nan 0.000 0.529 220 H N -0.025 119.099 119.070 0.091 0.000 2.333 220 H HA 0.200 4.756 4.556 -0.001 0.000 0.302 220 H C 0.670 176.007 175.328 0.015 0.000 1.075 220 H CA 1.033 57.142 56.048 0.101 0.000 1.348 220 H CB 0.336 30.202 29.762 0.174 0.000 1.393 220 H HN 0.576 nan 8.280 nan 0.000 0.509 221 E N -0.537 119.665 120.200 0.005 0.000 2.416 221 E HA 0.180 4.530 4.350 -0.001 0.000 0.273 221 E C 0.059 176.477 176.600 -0.303 0.000 0.935 221 E CA -0.641 55.660 56.400 -0.165 0.000 0.784 221 E CB 2.099 31.661 29.700 -0.231 0.000 1.301 221 E HN 0.093 nan 8.360 nan 0.000 0.454 222 K N 0.299 120.509 120.400 -0.317 0.000 2.147 222 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 222 K C 1.832 178.218 176.600 -0.357 0.000 1.049 222 K CA 1.732 57.706 56.287 -0.523 0.000 0.936 222 K CB -0.287 31.651 32.500 -0.936 0.000 0.722 222 K HN 0.510 nan 8.250 nan 0.000 0.446 223 H N -0.337 118.648 119.070 -0.142 0.000 2.491 223 H HA 0.039 4.595 4.556 -0.001 0.000 0.290 223 H C 1.220 176.536 175.328 -0.019 0.000 1.050 223 H CA 1.430 57.437 56.048 -0.068 0.000 1.309 223 H CB -0.467 29.272 29.762 -0.038 0.000 1.392 223 H HN 0.225 nan 8.280 nan 0.000 0.554 224 N N 0.655 119.131 118.700 -0.374 0.000 2.120 224 N HA -0.068 4.672 4.740 -0.001 0.000 0.188 224 N C 1.463 176.937 175.510 -0.061 0.000 1.024 224 N CA 1.663 54.618 53.050 -0.159 0.000 0.852 224 N CB -0.063 38.300 38.487 -0.206 0.000 1.003 224 N HN 0.337 nan 8.380 nan 0.000 0.424 225 I N 0.653 121.212 120.570 -0.019 0.000 2.315 225 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 225 I C 1.581 177.757 176.117 0.099 0.000 1.117 225 I CA 0.583 61.929 61.300 0.078 0.000 1.404 225 I CB -0.211 37.923 38.000 0.223 0.000 1.071 225 I HN 0.142 nan 8.210 nan 0.000 0.419 226 I N 0.662 121.301 120.570 0.116 0.000 2.208 226 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 226 I C 2.619 178.770 176.117 0.056 0.000 1.097 226 I CA 1.621 62.984 61.300 0.105 0.000 1.363 226 I CB -1.469 36.592 38.000 0.100 0.000 1.051 226 I HN 0.338 nan 8.210 nan 0.000 0.413 227 Q N 1.487 121.313 119.800 0.043 0.000 2.135 227 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 227 Q C 2.124 178.115 176.000 -0.016 0.000 0.981 227 Q CA 1.698 57.510 55.803 0.015 0.000 0.856 227 Q CB -0.539 28.208 28.738 0.016 0.000 0.902 227 Q HN 0.565 nan 8.270 nan 0.000 0.425 228 I N -0.553 120.001 120.570 -0.028 0.000 2.163 228 I HA -0.393 3.776 4.170 -0.001 0.000 0.243 228 I C 2.311 178.410 176.117 -0.030 0.000 1.085 228 I CA 1.197 62.465 61.300 -0.053 0.000 1.347 228 I CB -0.445 37.519 38.000 -0.060 0.000 1.044 228 I HN 0.303 nan 8.210 nan 0.000 0.408 229 C N 0.497 119.796 119.300 -0.002 0.000 2.432 229 C HA -0.169 4.290 4.460 -0.001 0.000 0.277 229 C C 2.490 177.482 174.990 0.003 0.000 1.249 229 C CA 0.730 59.752 59.018 0.007 0.000 1.725 229 C CB -1.046 26.708 27.740 0.023 0.000 2.028 229 C HN 0.525 nan 8.230 nan 0.000 0.477 230 D N 0.555 120.958 120.400 0.006 0.000 2.123 230 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 230 D C 2.148 178.442 176.300 -0.009 0.000 0.992 230 D CA 1.247 55.249 54.000 0.003 0.000 0.833 230 D CB -0.452 40.352 40.800 0.007 0.000 0.954 230 D HN 0.547 nan 8.370 nan 0.000 0.455 231 K N 0.041 120.427 120.400 -0.023 0.000 2.057 231 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 231 K C 2.220 178.800 176.600 -0.034 0.000 1.050 231 K CA 0.681 56.946 56.287 -0.037 0.000 0.935 231 K CB -0.010 32.453 32.500 -0.062 0.000 0.715 231 K HN 0.045 nan 8.250 nan 0.000 0.439 232 M N -0.018 119.563 119.600 -0.032 0.000 2.108 232 M HA -0.108 4.371 4.480 -0.001 0.000 0.261 232 M C 2.252 178.551 176.300 -0.002 0.000 1.066 232 M CA 1.771 57.062 55.300 -0.015 0.000 1.107 232 M CB -0.548 32.050 32.600 -0.002 0.000 1.356 232 M HN 0.381 nan 8.290 nan 0.000 0.406 233 G N 0.195 108.995 108.800 -0.001 0.000 2.446 233 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 233 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 233 G C 1.635 176.535 174.900 -0.001 0.000 1.168 233 G CA 1.130 46.232 45.100 0.002 0.000 0.771 233 G HN 0.550 nan 8.290 nan 0.000 0.551 234 A N 0.487 123.303 122.820 -0.006 0.000 1.933 234 A HA 0.138 4.458 4.320 -0.001 0.000 0.218 234 A C 2.296 179.875 177.584 -0.008 0.000 1.175 234 A CA 1.117 53.150 52.037 -0.007 0.000 0.628 234 A CB -0.358 18.635 19.000 -0.012 0.000 0.814 234 A HN 0.359 nan 8.150 nan 0.000 0.444 235 L N -1.398 119.818 121.223 -0.011 0.000 2.622 235 L HA 0.025 4.364 4.340 -0.001 0.000 0.233 235 L C 0.527 177.397 176.870 -0.000 0.000 1.156 235 L CA -0.087 54.748 54.840 -0.008 0.000 0.866 235 L CB -0.243 41.809 42.059 -0.013 0.000 0.980 235 L HN 0.305 nan 8.230 nan 0.000 0.448 236 R N 0.951 121.452 120.500 0.001 0.000 3.422 236 R HA -0.178 4.161 4.340 -0.001 0.000 0.267 236 R C 0.338 176.644 176.300 0.009 0.000 1.074 236 R CA 0.992 57.095 56.100 0.004 0.000 0.718 236 R CB -2.188 28.114 30.300 0.003 0.000 1.157 236 R HN 0.602 nan 8.270 nan 0.000 0.440 237 I N -2.916 117.662 120.570 0.013 0.000 3.531 237 I HA 0.169 4.338 4.170 -0.001 0.000 0.341 237 I C 1.351 177.484 176.117 0.027 0.000 1.550 237 I CA -0.087 61.227 61.300 0.024 0.000 1.087 237 I CB 0.961 38.986 38.000 0.041 0.000 1.408 237 I HN -0.003 nan 8.210 nan 0.000 0.484 238 S N 0.321 116.032 115.700 0.019 0.000 2.474 238 S HA -0.188 4.281 4.470 -0.001 0.000 0.235 238 S C 1.524 176.137 174.600 0.021 0.000 0.997 238 S CA 1.090 59.302 58.200 0.020 0.000 0.949 238 S CB -0.568 62.641 63.200 0.014 0.000 0.766 238 S HN 0.735 nan 8.310 nan 0.000 0.517 239 D N 1.812 122.221 120.400 0.015 0.000 2.264 239 D HA -0.147 4.492 4.640 -0.001 0.000 0.208 239 D C 1.505 177.814 176.300 0.014 0.000 0.966 239 D CA 0.531 54.536 54.000 0.009 0.000 0.864 239 D CB -0.335 40.465 40.800 -0.000 0.000 0.933 239 D HN 0.280 nan 8.370 nan 0.000 0.499 240 R N 0.417 120.933 120.500 0.027 0.000 2.313 240 R HA 0.247 4.587 4.340 -0.001 0.000 0.199 240 R C 0.610 176.955 176.300 0.076 0.000 0.958 240 R CA -0.218 55.907 56.100 0.040 0.000 1.047 240 R CB -0.388 29.947 30.300 0.058 0.000 0.955 240 R HN 0.341 nan 8.270 nan 0.000 0.481 241 I N 1.661 122.271 120.570 0.066 0.000 2.322 241 I HA 0.017 4.186 4.170 -0.001 0.000 0.292 241 I C 1.717 177.883 176.117 0.081 0.000 1.060 241 I CA 0.039 61.386 61.300 0.079 0.000 1.309 241 I CB 0.996 39.028 38.000 0.053 0.000 1.415 241 I HN 0.103 nan 8.210 nan 0.000 0.492 242 E N 6.865 127.141 120.200 0.127 0.000 2.076 242 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 242 E C 0.697 177.378 176.600 0.134 0.000 0.979 242 E CA 0.558 57.033 56.400 0.125 0.000 0.807 242 E CB 0.581 30.374 29.700 0.154 0.000 0.761 242 E HN 0.569 nan 8.360 nan 0.000 0.454 243 R N -1.340 119.282 120.500 0.205 0.000 2.563 243 R HA 0.400 4.739 4.340 -0.001 0.000 0.262 243 R C -0.870 175.563 176.300 0.222 0.000 1.128 243 R CA 0.342 56.560 56.100 0.198 0.000 0.969 243 R CB 1.333 31.763 30.300 0.217 0.000 1.251 243 R HN 0.273 nan 8.270 nan 0.000 0.442 244 G N 3.240 112.071 108.800 0.051 0.000 2.466 244 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.316 244 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.316 244 G C -2.746 172.054 174.900 -0.166 0.000 1.270 244 G CA -0.578 44.398 45.100 -0.206 0.000 0.982 244 G HN 0.563 nan 8.290 nan 0.000 0.506 245 P HA 0.576 nan 4.420 nan 0.000 0.272 245 P C 0.449 177.197 177.300 -0.920 0.000 1.240 245 P CA 0.842 63.562 63.100 -0.633 0.000 0.791 245 P CB 1.296 32.783 31.700 -0.354 0.000 0.978 246 G N 0.025 107.707 108.800 -1.863 0.000 2.682 246 G HA2 0.546 4.505 3.960 -0.001 0.000 0.303 246 G HA3 0.546 4.505 3.960 -0.001 0.000 0.303 246 G C -1.589 172.152 174.900 -1.932 0.000 1.341 246 G CA -0.789 43.204 45.100 -1.844 0.000 0.784 246 G HN 0.621 nan 8.290 nan 0.000 0.497 247 R N 0.035 119.510 120.500 -1.709 0.000 2.387 247 R HA 0.509 4.849 4.340 -0.001 0.000 0.314 247 R C -0.524 175.538 176.300 -0.398 0.000 0.958 247 R CA -0.604 55.022 56.100 -0.790 0.000 0.846 247 R CB 0.264 30.238 30.300 -0.544 0.000 1.147 247 R HN 0.552 nan 8.270 nan 0.000 0.447 248 H N 2.027 121.018 119.070 -0.131 0.000 2.615 248 H HA 0.180 4.735 4.556 -0.001 0.000 0.363 248 H C 0.877 176.003 175.328 -0.337 0.000 1.148 248 H CA 0.878 56.769 56.048 -0.262 0.000 1.401 248 H CB 1.714 31.285 29.762 -0.318 0.000 1.461 248 H HN 0.891 nan 8.280 nan 0.000 0.588 249 G N 1.733 110.355 108.800 -0.295 0.000 2.624 249 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.216 249 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.216 249 G C 0.196 174.630 174.900 -0.776 0.000 1.274 249 G CA -0.064 44.694 45.100 -0.569 0.000 0.856 249 G HN 0.452 nan 8.290 nan 0.000 0.555 250 V N 2.086 121.279 119.914 -1.202 0.000 2.584 250 V HA 0.232 4.351 4.120 -0.001 0.000 0.303 250 V C 1.488 177.178 176.094 -0.673 0.000 1.035 250 V CA 1.703 63.396 62.300 -1.012 0.000 1.172 250 V CB 0.483 31.408 31.823 -1.497 0.000 0.896 250 V HN 1.403 nan 8.190 nan 0.000 0.486 251 S N 3.431 118.920 115.700 -0.351 0.000 1.860 251 S HA -0.317 4.153 4.470 -0.001 0.000 0.241 251 S C 0.982 175.593 174.600 0.017 0.000 1.007 251 S CA 1.351 59.462 58.200 -0.149 0.000 1.412 251 S CB -1.708 61.374 63.200 -0.198 0.000 1.757 251 S HN 1.926 nan 8.310 nan 0.000 0.547 252 N N 0.996 119.648 118.700 -0.079 0.000 2.800 252 N HA -0.149 4.590 4.740 -0.001 0.000 0.250 252 N C -0.074 175.397 175.510 -0.066 0.000 1.078 252 N CA 2.027 55.016 53.050 -0.102 0.000 0.804 252 N CB -1.654 36.826 38.487 -0.012 0.000 1.135 252 N HN 1.875 nan 8.380 nan 0.000 0.565 253 A N -0.160 122.611 122.820 -0.083 0.000 2.302 253 A HA 0.554 4.874 4.320 -0.001 0.000 0.285 253 A C 0.001 177.530 177.584 -0.092 0.000 1.105 253 A CA -0.439 51.474 52.037 -0.207 0.000 0.816 253 A CB 0.222 18.706 19.000 -0.859 0.000 1.067 253 A HN 0.310 nan 8.150 nan 0.000 0.489 254 F N 2.255 122.083 119.950 -0.203 0.000 2.443 254 F HA 0.506 5.032 4.527 -0.001 0.000 0.353 254 F C -0.095 175.586 175.800 -0.198 0.000 1.101 254 F CA 0.448 58.332 58.000 -0.193 0.000 1.226 254 F CB 0.449 39.384 39.000 -0.108 0.000 1.140 254 F HN 0.606 nan 8.300 nan 0.000 0.557 255 Y N 4.679 124.481 120.300 -0.831 0.000 2.644 255 Y HA 0.794 5.344 4.550 -0.001 0.000 0.338 255 Y C -2.344 173.194 175.900 -0.603 0.000 1.119 255 Y CA -1.844 55.882 58.100 -0.623 0.000 1.060 255 Y CB 1.355 39.311 38.460 -0.841 0.000 1.294 255 Y HN 0.690 nan 8.280 nan 0.000 0.472 256 L N 2.090 123.147 121.223 -0.278 0.000 2.549 256 L HA 0.562 4.902 4.340 -0.001 0.000 0.259 256 L C -2.455 174.268 176.870 -0.244 0.000 0.934 256 L CA -0.787 53.917 54.840 -0.228 0.000 0.865 256 L CB 1.961 43.943 42.059 -0.128 0.000 1.352 256 L HN 0.715 nan 8.230 nan 0.000 0.410 257 Y N 5.404 125.822 120.300 0.198 0.000 2.341 257 Y HA 0.763 5.313 4.550 -0.001 0.000 0.338 257 Y C 0.273 176.266 175.900 0.154 0.000 0.965 257 Y CA -0.611 57.611 58.100 0.203 0.000 1.108 257 Y CB 1.574 40.211 38.460 0.294 0.000 1.180 257 Y HN 0.603 nan 8.280 nan 0.000 0.458 258 I N 0.536 121.284 120.570 0.298 0.000 3.108 258 I HA 0.793 4.962 4.170 -0.001 0.000 0.312 258 I C -1.650 174.591 176.117 0.208 0.000 1.095 258 I CA -1.424 60.017 61.300 0.235 0.000 1.000 258 I CB 2.679 40.822 38.000 0.237 0.000 1.229 258 I HN 0.410 nan 8.210 nan 0.000 0.454 259 L N 2.696 123.987 121.223 0.113 0.000 2.409 259 L HA 0.429 4.769 4.340 -0.001 0.000 0.272 259 L C -0.741 175.908 176.870 -0.369 0.000 0.980 259 L CA -0.800 54.011 54.840 -0.049 0.000 0.826 259 L CB 1.711 43.734 42.059 -0.059 0.000 1.268 259 L HN 0.726 nan 8.230 nan 0.000 0.407 260 D N 3.483 123.535 120.400 -0.580 0.000 2.393 260 D HA 0.153 4.792 4.640 -0.001 0.000 0.246 260 D C -1.966 173.936 176.300 -0.663 0.000 1.275 260 D CA -1.738 51.539 54.000 -1.204 0.000 0.979 260 D CB 0.573 40.898 40.800 -0.792 0.000 1.101 260 D HN 0.150 nan 8.370 nan 0.000 0.505 261 P HA -0.094 nan 4.420 nan 0.000 0.218 261 P C 0.243 177.413 177.300 -0.216 0.000 1.146 261 P CA 1.265 64.199 63.100 -0.277 0.000 0.813 261 P CB 0.141 31.744 31.700 -0.162 0.000 0.778 262 D N -1.590 118.662 120.400 -0.246 0.000 2.368 262 D HA 0.076 4.715 4.640 -0.001 0.000 0.218 262 D C 0.191 176.242 176.300 -0.415 0.000 1.112 262 D CA 0.019 53.831 54.000 -0.313 0.000 0.834 262 D CB -0.231 40.357 40.800 -0.354 0.000 0.953 262 D HN 0.084 nan 8.370 nan 0.000 0.505 263 N N 1.166 119.682 118.700 -0.308 0.000 2.753 263 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 263 N C -0.339 175.048 175.510 -0.205 0.000 1.097 263 N CA 0.615 53.523 53.050 -0.236 0.000 0.786 263 N CB -1.661 36.712 38.487 -0.191 0.000 1.137 263 N HN 0.491 nan 8.380 nan 0.000 0.566 264 H N 1.084 120.115 119.070 -0.065 0.000 2.886 264 H HA 0.112 4.668 4.556 -0.001 0.000 0.329 264 H C 1.166 176.509 175.328 0.025 0.000 1.044 264 H CA 0.204 56.249 56.048 -0.006 0.000 1.456 264 H CB 0.734 30.533 29.762 0.061 0.000 1.464 264 H HN 0.158 nan 8.280 nan 0.000 0.573 265 R N 4.054 124.655 120.500 0.169 0.000 2.234 265 R HA 0.211 4.550 4.340 -0.001 0.000 0.324 265 R C -0.675 175.816 176.300 0.319 0.000 1.054 265 R CA -0.606 55.605 56.100 0.185 0.000 0.912 265 R CB 0.199 30.547 30.300 0.081 0.000 1.030 265 R HN 0.406 nan 8.270 nan 0.000 0.455 266 I N 3.575 124.351 120.570 0.343 0.000 2.377 266 I HA 0.261 4.430 4.170 -0.001 0.000 0.293 266 I C 0.095 176.408 176.117 0.327 0.000 0.987 266 I CA -0.513 61.018 61.300 0.386 0.000 1.185 266 I CB 1.563 39.824 38.000 0.436 0.000 1.341 266 I HN 0.715 nan 8.210 nan 0.000 0.455 267 E N 6.067 126.425 120.200 0.264 0.000 2.191 267 E HA 0.476 4.825 4.350 -0.001 0.000 0.278 267 E C -1.219 175.457 176.600 0.127 0.000 0.972 267 E CA -0.675 55.766 56.400 0.067 0.000 0.804 267 E CB 1.446 31.121 29.700 -0.041 0.000 1.110 267 E HN 0.316 nan 8.360 nan 0.000 0.394 268 I N 4.406 125.023 120.570 0.078 0.000 2.412 268 I HA 0.331 4.501 4.170 -0.001 0.000 0.296 268 I C -0.714 175.524 176.117 0.202 0.000 0.987 268 I CA -0.653 60.735 61.300 0.147 0.000 1.180 268 I CB 0.687 38.737 38.000 0.083 0.000 1.340 268 I HN 0.610 nan 8.210 nan 0.000 0.455 269 Y N 3.804 124.166 120.300 0.103 0.000 2.470 269 Y HA 0.578 5.127 4.550 -0.001 0.000 0.341 269 Y C -0.637 175.357 175.900 0.157 0.000 1.021 269 Y CA -0.296 57.898 58.100 0.158 0.000 1.025 269 Y CB 2.154 40.728 38.460 0.190 0.000 1.266 269 Y HN 0.662 nan 8.280 nan 0.000 0.448 270 T N 4.773 119.326 114.554 -0.002 0.000 2.932 270 T HA 0.313 4.663 4.350 -0.001 0.000 0.318 270 T C -1.615 173.061 174.700 -0.040 0.000 1.265 270 T CA -0.331 61.804 62.100 0.059 0.000 1.036 270 T CB 1.299 70.226 68.868 0.099 0.000 1.209 270 T HN 0.808 nan 8.240 nan 0.000 0.484 271 Q N 1.623 121.452 119.800 0.048 0.000 2.451 271 Q HA -0.133 4.206 4.340 -0.001 0.000 0.292 271 Q C -0.484 175.542 176.000 0.044 0.000 1.390 271 Q CA 0.922 56.763 55.803 0.064 0.000 0.753 271 Q CB -1.191 27.584 28.738 0.062 0.000 1.128 271 Q HN 0.857 nan 8.270 nan 0.000 0.402 272 D N -0.149 120.283 120.400 0.052 0.000 2.425 272 D HA 0.347 4.986 4.640 -0.001 0.000 0.274 272 D C 0.327 176.698 176.300 0.118 0.000 1.242 272 D CA -0.001 54.038 54.000 0.064 0.000 1.060 272 D CB 0.246 41.072 40.800 0.042 0.000 1.112 272 D HN 0.271 nan 8.370 nan 0.000 0.561 273 Y N -3.724 116.624 120.300 0.080 0.000 2.630 273 Y HA 0.509 5.058 4.550 -0.001 0.000 0.337 273 Y C -0.682 175.278 175.900 0.100 0.000 1.051 273 Y CA -1.991 56.160 58.100 0.085 0.000 1.121 273 Y CB 0.411 38.902 38.460 0.051 0.000 1.299 273 Y HN 0.385 nan 8.280 nan 0.000 0.498 274 Y N 1.721 122.125 120.300 0.174 0.000 2.377 274 Y HA 0.361 4.910 4.550 -0.001 0.000 0.330 274 Y C 0.800 176.747 175.900 0.078 0.000 1.108 274 Y CA 0.425 58.565 58.100 0.067 0.000 1.308 274 Y CB 1.277 39.787 38.460 0.082 0.000 1.216 274 Y HN 0.864 nan 8.280 nan 0.000 0.518 275 T N 0.281 114.346 114.554 -0.815 0.000 3.111 275 T HA 0.202 4.551 4.350 -0.001 0.000 0.284 275 T C 1.475 175.669 174.700 -0.843 0.000 0.983 275 T CA 0.199 61.877 62.100 -0.704 0.000 0.900 275 T CB -0.064 68.374 68.868 -0.717 0.000 1.132 275 T HN 0.739 nan 8.240 nan 0.000 0.531 276 G N 1.185 109.141 108.800 -1.406 0.000 2.559 276 G HA2 0.026 3.985 3.960 -0.001 0.000 0.216 276 G HA3 0.026 3.985 3.960 -0.001 0.000 0.216 276 G C 0.126 174.938 174.900 -0.147 0.000 1.126 276 G CA -0.005 44.779 45.100 -0.526 0.000 0.778 276 G HN 0.443 nan 8.290 nan 0.000 0.543 277 D N 0.356 120.668 120.400 -0.147 0.000 2.389 277 D HA 0.213 4.852 4.640 -0.001 0.000 0.247 277 D C -1.038 175.289 176.300 0.046 0.000 1.128 277 D CA -1.922 52.123 54.000 0.076 0.000 0.884 277 D CB 1.784 42.675 40.800 0.152 0.000 1.194 277 D HN 0.033 nan 8.370 nan 0.000 0.441 278 P HA -0.078 nan 4.420 nan 0.000 0.226 278 P C 0.083 177.413 177.300 0.049 0.000 1.153 278 P CA 0.800 63.929 63.100 0.049 0.000 0.777 278 P CB 0.306 32.028 31.700 0.037 0.000 0.794 279 D N -1.744 118.686 120.400 0.051 0.000 2.559 279 D HA 0.021 4.660 4.640 -0.001 0.000 0.234 279 D C 0.125 176.455 176.300 0.050 0.000 1.226 279 D CA -0.997 53.031 54.000 0.047 0.000 0.830 279 D CB -1.525 39.300 40.800 0.041 0.000 1.028 279 D HN -0.080 nan 8.370 nan 0.000 0.492 280 N N 2.243 120.975 118.700 0.052 0.000 2.223 280 N HA -0.002 4.738 4.740 -0.001 0.000 0.271 280 N C -2.293 173.253 175.510 0.059 0.000 1.315 280 N CA -0.476 52.605 53.050 0.051 0.000 0.835 280 N CB 0.388 38.894 38.487 0.031 0.000 1.066 280 N HN -0.003 nan 8.380 nan 0.000 0.486 281 P HA 0.092 nan 4.420 nan 0.000 0.271 281 P C -0.535 176.796 177.300 0.051 0.000 1.216 281 P CA -0.360 62.761 63.100 0.034 0.000 0.771 281 P CB 0.586 32.288 31.700 0.004 0.000 0.864 282 T N 0.653 115.239 114.554 0.053 0.000 2.868 282 T HA 0.579 4.929 4.350 -0.001 0.000 0.292 282 T C 0.128 174.854 174.700 0.043 0.000 1.028 282 T CA -0.580 61.563 62.100 0.071 0.000 1.059 282 T CB 0.334 69.249 68.868 0.079 0.000 0.991 282 T HN 0.193 nan 8.240 nan 0.000 0.531 283 I N 1.499 122.109 120.570 0.068 0.000 2.478 283 I HA 0.295 4.465 4.170 -0.001 0.000 0.287 283 I C -0.295 175.864 176.117 0.071 0.000 1.042 283 I CA -0.800 60.508 61.300 0.014 0.000 1.067 283 I CB 2.330 40.356 38.000 0.043 0.000 1.233 283 I HN 0.669 nan 8.210 nan 0.000 0.431 284 T N 4.453 119.006 114.554 -0.002 0.000 2.779 284 T HA 0.416 4.765 4.350 -0.001 0.000 0.280 284 T C -0.964 173.746 174.700 0.016 0.000 0.987 284 T CA -0.359 61.802 62.100 0.103 0.000 0.966 284 T CB 0.674 69.601 68.868 0.097 0.000 0.933 284 T HN 0.258 nan 8.240 nan 0.000 0.442 285 W N 2.538 123.871 121.300 0.055 0.000 2.512 285 W HA 0.439 5.098 4.660 -0.001 0.000 0.335 285 W C 0.734 177.301 176.519 0.081 0.000 1.088 285 W CA -0.930 56.450 57.345 0.059 0.000 1.236 285 W CB 0.525 29.993 29.460 0.013 0.000 1.307 285 W HN 0.476 nan 8.180 nan 0.000 0.567 286 N N 1.366 120.246 118.700 0.300 0.000 2.530 286 N HA -0.013 4.726 4.740 -0.001 0.000 0.273 286 N C 0.761 176.338 175.510 0.111 0.000 1.173 286 N CA 0.013 53.206 53.050 0.239 0.000 0.967 286 N CB 1.792 40.478 38.487 0.331 0.000 1.109 286 N HN 0.485 nan 8.380 nan 0.000 0.453 287 V N 4.076 123.952 119.914 -0.062 0.000 2.720 287 V HA -0.157 3.962 4.120 -0.001 0.000 0.256 287 V C 1.360 177.138 176.094 -0.527 0.000 1.082 287 V CA 1.600 63.662 62.300 -0.398 0.000 1.101 287 V CB -0.823 30.477 31.823 -0.872 0.000 0.693 287 V HN 0.672 nan 8.190 nan 0.000 0.479 288 H N -1.206 117.703 119.070 -0.269 0.000 2.551 288 H HA 0.195 4.750 4.556 -0.001 0.000 0.271 288 H C 0.381 175.209 175.328 -0.833 0.000 0.984 288 H CA 0.133 55.881 56.048 -0.500 0.000 1.164 288 H CB 0.149 29.564 29.762 -0.578 0.000 1.437 288 H HN 0.423 nan 8.280 nan 0.000 0.550 289 D N 1.356 121.358 120.400 -0.663 0.000 2.344 289 D HA -0.075 4.564 4.640 -0.001 0.000 0.253 289 D C 0.992 177.035 176.300 -0.427 0.000 1.255 289 D CA -0.040 53.422 54.000 -0.897 0.000 0.894 289 D CB 0.329 41.060 40.800 -0.115 0.000 1.067 289 D HN 0.074 nan 8.370 nan 0.000 0.492 290 N N 2.798 121.249 118.700 -0.415 0.000 2.571 290 N HA -0.078 4.662 4.740 -0.001 0.000 0.189 290 N C 0.784 176.254 175.510 -0.066 0.000 1.154 290 N CA 0.692 53.651 53.050 -0.152 0.000 0.907 290 N CB 0.210 38.694 38.487 -0.006 0.000 0.977 290 N HN 0.479 nan 8.380 nan 0.000 0.449 291 Q N -0.914 118.878 119.800 -0.014 0.000 2.247 291 Q HA 0.109 4.448 4.340 -0.001 0.000 0.211 291 Q C 1.459 177.521 176.000 0.103 0.000 0.861 291 Q CA -0.235 55.620 55.803 0.087 0.000 0.949 291 Q CB 0.500 29.269 28.738 0.051 0.000 1.115 291 Q HN 0.473 nan 8.270 nan 0.000 0.507 292 R N 0.165 120.614 120.500 -0.085 0.000 2.115 292 R HA 0.005 4.345 4.340 -0.001 0.000 0.226 292 R C 1.605 177.531 176.300 -0.623 0.000 1.100 292 R CA 0.880 56.623 56.100 -0.594 0.000 0.980 292 R CB 0.105 30.230 30.300 -0.293 0.000 0.875 292 R HN 0.051 nan 8.270 nan 0.000 0.445 293 R N -0.048 120.249 120.500 -0.338 0.000 2.119 293 R HA 0.106 4.446 4.340 -0.001 0.000 0.202 293 R C -0.227 175.934 176.300 -0.232 0.000 1.114 293 R CA 0.550 56.458 56.100 -0.320 0.000 1.089 293 R CB 0.259 30.357 30.300 -0.336 0.000 1.000 293 R HN 0.142 nan 8.270 nan 0.000 0.487 294 D N -0.167 120.132 120.400 -0.169 0.000 2.349 294 D HA 0.019 4.658 4.640 -0.001 0.000 0.232 294 D C 0.293 176.565 176.300 -0.046 0.000 1.071 294 D CA -0.428 53.505 54.000 -0.111 0.000 0.832 294 D CB 0.726 41.481 40.800 -0.075 0.000 1.086 294 D HN 0.179 nan 8.370 nan 0.000 0.504 295 W N 4.670 125.767 121.300 -0.339 0.000 2.421 295 W HA -0.094 4.565 4.660 -0.001 0.000 0.270 295 W C -0.091 176.452 176.519 0.041 0.000 1.233 295 W CA 0.111 57.351 57.345 -0.175 0.000 1.226 295 W CB 0.154 29.505 29.460 -0.183 0.000 1.121 295 W HN 0.624 nan 8.180 nan 0.000 0.579 296 W N 0.345 121.694 121.300 0.081 0.000 3.353 296 W HA 0.305 4.964 4.660 -0.001 0.000 0.304 296 W C 1.778 178.274 176.519 -0.038 0.000 1.273 296 W CA 0.377 57.705 57.345 -0.029 0.000 1.773 296 W CB -1.412 28.059 29.460 0.018 0.000 1.095 296 W HN 0.197 nan 8.180 nan 0.000 0.676 297 G N 1.092 109.959 108.800 0.112 0.000 2.184 297 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.264 297 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.264 297 G C 0.411 175.336 174.900 0.041 0.000 0.975 297 G CA 0.017 45.154 45.100 0.062 0.000 0.642 297 G HN 0.165 nan 8.290 nan 0.000 0.536 298 N N 1.866 120.615 118.700 0.082 0.000 2.441 298 N HA 0.327 5.066 4.740 -0.001 0.000 0.251 298 N C -1.951 173.555 175.510 -0.007 0.000 1.242 298 N CA -0.724 52.364 53.050 0.062 0.000 0.898 298 N CB 0.840 39.391 38.487 0.106 0.000 1.100 298 N HN 0.249 nan 8.380 nan 0.000 0.443 299 P HA 0.052 nan 4.420 nan 0.000 0.275 299 P C -0.475 176.780 177.300 -0.075 0.000 1.227 299 P CA -0.221 62.857 63.100 -0.037 0.000 0.781 299 P CB 0.692 32.405 31.700 0.022 0.000 0.906 300 V N 4.227 124.081 119.914 -0.099 0.000 2.488 300 V HA 0.019 4.138 4.120 -0.001 0.000 0.277 300 V C 1.032 177.045 176.094 -0.135 0.000 1.046 300 V CA -0.535 61.632 62.300 -0.221 0.000 0.986 300 V CB 1.131 32.727 31.823 -0.378 0.000 0.989 300 V HN 0.305 nan 8.190 nan 0.000 0.475 301 V N 8.809 128.637 119.914 -0.143 0.000 2.599 301 V HA 0.054 4.173 4.120 -0.001 0.000 0.300 301 V C -1.023 175.077 176.094 0.011 0.000 1.034 301 V CA -0.468 61.798 62.300 -0.055 0.000 1.115 301 V CB 1.295 33.100 31.823 -0.029 0.000 0.934 301 V HN 0.843 nan 8.190 nan 0.000 0.485 302 P HA -0.127 nan 4.420 nan 0.000 0.218 302 P C 1.802 179.190 177.300 0.148 0.000 1.149 302 P CA 1.434 64.630 63.100 0.161 0.000 0.817 302 P CB 0.064 31.834 31.700 0.116 0.000 0.785 303 S N -2.253 113.495 115.700 0.081 0.000 2.419 303 S HA -0.218 4.252 4.470 -0.001 0.000 0.235 303 S C 1.922 176.553 174.600 0.051 0.000 1.019 303 S CA 0.620 58.851 58.200 0.051 0.000 0.982 303 S CB -1.733 61.476 63.200 0.015 0.000 0.789 303 S HN 0.211 nan 8.310 nan 0.000 0.490 304 W N 1.373 122.591 121.300 -0.137 0.000 2.358 304 W HA -0.048 4.611 4.660 -0.001 0.000 0.303 304 W C 1.624 178.129 176.519 -0.024 0.000 1.208 304 W CA 1.279 58.513 57.345 -0.186 0.000 1.274 304 W CB -0.358 28.845 29.460 -0.427 0.000 1.138 304 W HN 0.324 nan 8.180 nan 0.000 0.515 305 Y N -0.674 119.820 120.300 0.324 0.000 2.439 305 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 305 Y C 2.668 178.617 175.900 0.080 0.000 1.130 305 Y CA 1.722 59.946 58.100 0.206 0.000 1.254 305 Y CB -1.109 37.459 38.460 0.180 0.000 1.000 305 Y HN 0.038 nan 8.280 nan 0.000 0.554 306 T N -4.288 110.365 114.554 0.167 0.000 2.969 306 T HA 0.151 4.501 4.350 -0.001 0.000 0.250 306 T C 0.362 175.057 174.700 -0.009 0.000 1.021 306 T CA -0.042 62.105 62.100 0.078 0.000 1.003 306 T CB 0.257 69.169 68.868 0.072 0.000 1.040 306 T HN -0.156 nan 8.240 nan 0.000 0.492 307 E N 1.490 121.643 120.200 -0.078 0.000 2.179 307 E HA 0.814 5.163 4.350 -0.001 0.000 0.275 307 E C -0.674 175.764 176.600 -0.269 0.000 0.945 307 E CA -0.593 55.724 56.400 -0.140 0.000 0.792 307 E CB 1.875 31.497 29.700 -0.130 0.000 1.125 307 E HN 0.556 nan 8.360 nan 0.000 0.397 308 A N 1.469 124.166 122.820 -0.205 0.000 2.601 308 A HA 0.550 4.869 4.320 -0.001 0.000 0.291 308 A C -0.787 176.738 177.584 -0.099 0.000 1.075 308 A CA -0.724 51.180 52.037 -0.223 0.000 0.671 308 A CB 1.124 20.004 19.000 -0.199 0.000 1.277 308 A HN 0.396 nan 8.150 nan 0.000 0.417 309 S N 1.010 116.690 115.700 -0.034 0.000 2.565 309 S HA 0.319 4.788 4.470 -0.001 0.000 0.276 309 S C 0.189 174.798 174.600 0.015 0.000 1.326 309 S CA -0.408 57.818 58.200 0.044 0.000 1.045 309 S CB 0.544 63.874 63.200 0.218 0.000 0.918 309 S HN 0.563 nan 8.310 nan 0.000 0.505 310 K N 1.267 121.668 120.400 0.002 0.000 2.494 310 K HA 0.179 4.498 4.320 -0.001 0.000 0.273 310 K C 0.045 176.629 176.600 -0.027 0.000 0.970 310 K CA -0.110 56.161 56.287 -0.026 0.000 0.963 310 K CB 0.170 32.654 32.500 -0.027 0.000 0.913 310 K HN 0.464 nan 8.250 nan 0.000 0.502 311 V N 0.249 120.115 119.914 -0.080 0.000 2.823 311 V HA 0.568 4.687 4.120 -0.001 0.000 0.312 311 V C -0.753 175.275 176.094 -0.109 0.000 1.072 311 V CA -1.136 61.107 62.300 -0.095 0.000 0.937 311 V CB 1.385 33.124 31.823 -0.140 0.000 1.013 311 V HN 0.557 nan 8.190 nan 0.000 0.430 312 L N 3.112 124.278 121.223 -0.095 0.000 2.344 312 L HA 0.619 4.958 4.340 -0.001 0.000 0.272 312 L C 0.056 176.867 176.870 -0.097 0.000 1.035 312 L CA -0.742 54.046 54.840 -0.086 0.000 0.807 312 L CB 1.634 43.653 42.059 -0.067 0.000 1.237 312 L HN 0.971 nan 8.230 nan 0.000 0.442 313 D N 0.947 121.295 120.400 -0.086 0.000 2.440 313 D HA 0.143 4.782 4.640 -0.001 0.000 0.269 313 D C 0.882 177.145 176.300 -0.061 0.000 1.249 313 D CA -0.438 53.514 54.000 -0.079 0.000 1.055 313 D CB 0.633 41.392 40.800 -0.070 0.000 1.104 313 D HN 0.348 nan 8.370 nan 0.000 0.561 314 L N -0.820 120.376 121.223 -0.045 0.000 2.376 314 L HA -0.021 4.319 4.340 -0.001 0.000 0.219 314 L C 0.856 177.730 176.870 0.006 0.000 1.133 314 L CA 0.827 55.653 54.840 -0.022 0.000 0.816 314 L CB -0.312 41.748 42.059 0.001 0.000 0.933 314 L HN 0.317 nan 8.230 nan 0.000 0.449 315 D N 0.098 120.496 120.400 -0.003 0.000 2.339 315 D HA 0.075 4.715 4.640 -0.001 0.000 0.217 315 D C 1.538 177.836 176.300 -0.003 0.000 1.050 315 D CA 0.885 54.888 54.000 0.004 0.000 0.856 315 D CB 0.581 41.380 40.800 -0.001 0.000 0.922 315 D HN 0.319 nan 8.370 nan 0.000 0.518 316 G N 1.266 110.057 108.800 -0.015 0.000 2.143 316 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.248 316 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.248 316 G C 0.065 174.949 174.900 -0.026 0.000 0.991 316 G CA -0.369 44.719 45.100 -0.020 0.000 0.689 316 G HN 0.196 nan 8.290 nan 0.000 0.522 317 N N -0.233 118.447 118.700 -0.033 0.000 2.443 317 N HA 0.487 5.227 4.740 -0.001 0.000 0.295 317 N C 0.580 176.059 175.510 -0.052 0.000 1.076 317 N CA -0.430 52.597 53.050 -0.037 0.000 0.919 317 N CB 1.930 40.396 38.487 -0.034 0.000 1.176 317 N HN 0.063 nan 8.380 nan 0.000 0.487 318 V N 2.313 122.196 119.914 -0.052 0.000 2.617 318 V HA -0.068 4.051 4.120 -0.001 0.000 0.304 318 V C 0.920 176.965 176.094 -0.081 0.000 1.040 318 V CA 0.080 62.341 62.300 -0.065 0.000 1.149 318 V CB 0.066 31.855 31.823 -0.056 0.000 0.914 318 V HN 0.442 nan 8.190 nan 0.000 0.487 319 Q N 3.067 122.801 119.800 -0.110 0.000 2.332 319 Q HA 0.152 4.491 4.340 -0.001 0.000 0.263 319 Q C 0.337 176.262 176.000 -0.126 0.000 0.979 319 Q CA -0.034 55.688 55.803 -0.135 0.000 0.885 319 Q CB 0.794 29.411 28.738 -0.203 0.000 1.218 319 Q HN 0.716 nan 8.270 nan 0.000 0.405 320 E N 2.528 122.661 120.200 -0.111 0.000 2.480 320 E HA -0.016 4.333 4.350 -0.001 0.000 0.258 320 E C -0.407 176.125 176.600 -0.113 0.000 0.984 320 E CA 0.093 56.435 56.400 -0.096 0.000 0.930 320 E CB 0.449 30.100 29.700 -0.082 0.000 0.936 320 E HN 0.425 nan 8.360 nan 0.000 0.466 321 I N 5.492 126.005 120.570 -0.095 0.000 2.395 321 I HA 0.106 4.276 4.170 -0.001 0.000 0.289 321 I C 0.215 176.288 176.117 -0.074 0.000 1.023 321 I CA -0.349 60.896 61.300 -0.092 0.000 1.350 321 I CB 0.706 38.662 38.000 -0.074 0.000 1.409 321 I HN 0.323 nan 8.210 nan 0.000 0.507 322 I N 6.224 126.748 120.570 -0.075 0.000 2.412 322 I HA 0.293 4.462 4.170 -0.001 0.000 0.296 322 I C 0.227 176.318 176.117 -0.042 0.000 0.987 322 I CA -0.568 60.697 61.300 -0.058 0.000 1.180 322 I CB 1.503 39.465 38.000 -0.064 0.000 1.340 322 I HN 0.570 nan 8.210 nan 0.000 0.455 323 E N 4.611 124.792 120.200 -0.032 0.000 2.283 323 E HA 0.226 4.575 4.350 -0.001 0.000 0.278 323 E C 0.028 176.618 176.600 -0.018 0.000 1.027 323 E CA -0.657 55.731 56.400 -0.021 0.000 0.843 323 E CB 1.534 31.224 29.700 -0.016 0.000 1.062 323 E HN 0.342 nan 8.360 nan 0.000 0.401 324 R N 1.307 121.800 120.500 -0.012 0.000 2.537 324 R HA -0.007 4.333 4.340 -0.001 0.000 0.280 324 R C 0.776 177.069 176.300 -0.011 0.000 1.058 324 R CA 0.682 56.775 56.100 -0.012 0.000 1.057 324 R CB 0.466 30.763 30.300 -0.005 0.000 0.973 324 R HN 0.689 nan 8.270 nan 0.000 0.438 325 T N -1.205 113.339 114.554 -0.017 0.000 2.969 325 T HA 0.100 4.449 4.350 -0.001 0.000 0.250 325 T C 0.250 174.939 174.700 -0.017 0.000 1.021 325 T CA -0.403 61.689 62.100 -0.013 0.000 1.003 325 T CB 0.226 69.086 68.868 -0.013 0.000 1.040 325 T HN 0.463 nan 8.240 nan 0.000 0.492 326 D N 2.925 123.303 120.400 -0.037 0.000 2.362 326 D HA 0.195 4.834 4.640 -0.001 0.000 0.238 326 D C -0.052 176.224 176.300 -0.040 0.000 1.212 326 D CA 0.072 54.033 54.000 -0.064 0.000 0.902 326 D CB 0.306 41.028 40.800 -0.131 0.000 1.180 326 D HN 0.275 nan 8.370 nan 0.000 0.445 327 D N -0.461 119.920 120.400 -0.031 0.000 2.400 327 D HA 0.019 4.659 4.640 -0.001 0.000 0.238 327 D C 0.162 176.547 176.300 0.141 0.000 1.157 327 D CA 0.240 54.285 54.000 0.074 0.000 0.889 327 D CB 0.446 41.346 40.800 0.166 0.000 1.199 327 D HN 0.073 nan 8.370 nan 0.000 0.436 328 S N 0.478 116.257 115.700 0.131 0.000 2.452 328 S HA 0.049 4.518 4.470 -0.001 0.000 0.284 328 S C 1.087 175.704 174.600 0.028 0.000 1.171 328 S CA -0.603 57.648 58.200 0.084 0.000 1.064 328 S CB 0.989 64.197 63.200 0.015 0.000 0.967 328 S HN 0.426 nan 8.310 nan 0.000 0.484 329 E N 3.654 123.841 120.200 -0.021 0.000 2.114 329 E HA -0.221 4.129 4.350 -0.001 0.000 0.199 329 E C 1.761 177.984 176.600 -0.627 0.000 1.008 329 E CA 1.749 57.897 56.400 -0.419 0.000 0.810 329 E CB -0.175 29.302 29.700 -0.372 0.000 0.739 329 E HN 0.863 nan 8.360 nan 0.000 0.456 330 L N 0.747 121.522 121.223 -0.747 0.000 2.012 330 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 330 L C 2.278 179.012 176.870 -0.227 0.000 1.073 330 L CA 1.671 56.160 54.840 -0.586 0.000 0.748 330 L CB -0.180 41.716 42.059 -0.272 0.000 0.891 330 L HN 0.125 nan 8.230 nan 0.000 0.431 331 E N -0.290 119.828 120.200 -0.137 0.000 2.106 331 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 331 E C 2.167 178.762 176.600 -0.008 0.000 0.984 331 E CA 1.694 58.076 56.400 -0.030 0.000 0.806 331 E CB -0.399 29.309 29.700 0.013 0.000 0.750 331 E HN 0.633 nan 8.360 nan 0.000 0.458 332 V N -0.558 119.321 119.914 -0.058 0.000 3.306 332 V HA -0.001 4.118 4.120 -0.001 0.000 0.264 332 V C 1.906 177.969 176.094 -0.051 0.000 1.149 332 V CA 1.730 64.030 62.300 0.000 0.000 1.143 332 V CB -0.534 31.290 31.823 0.001 0.000 0.767 332 V HN 0.239 nan 8.190 nan 0.000 0.476 333 T N -0.604 113.860 114.554 -0.150 0.000 3.085 333 T HA 0.265 4.614 4.350 -0.001 0.000 0.241 333 T C 1.562 176.252 174.700 -0.016 0.000 0.988 333 T CA 1.031 63.049 62.100 -0.137 0.000 1.117 333 T CB -0.015 68.712 68.868 -0.235 0.000 0.978 333 T HN 0.654 nan 8.240 nan 0.000 0.454 334 I N -0.916 119.652 120.570 -0.004 0.000 4.327 334 I HA 0.584 4.753 4.170 -0.001 0.000 0.331 334 I C 1.031 177.190 176.117 0.070 0.000 1.348 334 I CA -0.902 60.428 61.300 0.050 0.000 1.152 334 I CB 0.115 38.157 38.000 0.070 0.000 1.151 334 I HN 0.214 nan 8.210 nan 0.000 0.410 335 G N 0.836 109.670 108.800 0.056 0.000 2.616 335 G HA2 0.430 4.390 3.960 -0.001 0.000 0.268 335 G HA3 0.430 4.390 3.960 -0.001 0.000 0.268 335 G C 1.030 175.988 174.900 0.096 0.000 1.213 335 G CA 0.094 45.235 45.100 0.068 0.000 0.926 335 G HN 0.282 nan 8.290 nan 0.000 0.523 336 A N -0.442 122.431 122.820 0.089 0.000 1.986 336 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 336 A C 1.601 179.255 177.584 0.117 0.000 1.171 336 A CA 2.020 54.115 52.037 0.098 0.000 0.640 336 A CB -0.108 18.939 19.000 0.078 0.000 0.811 336 A HN 0.476 nan 8.150 nan 0.000 0.451 337 D N -0.868 119.604 120.400 0.120 0.000 2.402 337 D HA 0.244 4.883 4.640 -0.001 0.000 0.216 337 D C 0.798 177.222 176.300 0.206 0.000 1.128 337 D CA 0.517 54.606 54.000 0.148 0.000 0.833 337 D CB 0.162 41.035 40.800 0.121 0.000 0.971 337 D HN 0.371 nan 8.370 nan 0.000 0.503 338 G N 0.586 109.506 108.800 0.200 0.000 2.528 338 G HA2 0.497 4.456 3.960 -0.001 0.000 0.289 338 G HA3 0.497 4.456 3.960 -0.001 0.000 0.289 338 G C -0.498 174.616 174.900 0.357 0.000 1.192 338 G CA -0.438 44.802 45.100 0.234 0.000 0.921 338 G HN 0.099 nan 8.290 nan 0.000 0.512 339 F N -0.790 119.265 119.950 0.175 0.000 2.662 339 F HA 0.816 5.342 4.527 -0.001 0.000 0.312 339 F C -0.392 175.508 175.800 0.167 0.000 1.113 339 F CA -1.148 56.895 58.000 0.073 0.000 0.951 339 F CB 1.710 40.686 39.000 -0.041 0.000 1.344 339 F HN 0.778 nan 8.300 nan 0.000 0.462 340 S N 1.401 117.133 115.700 0.053 0.000 2.618 340 S HA 0.885 5.354 4.470 -0.001 0.000 0.277 340 S C -1.380 173.324 174.600 0.175 0.000 1.138 340 S CA -0.721 57.450 58.200 -0.049 0.000 0.844 340 S CB 1.905 65.072 63.200 -0.055 0.000 1.127 340 S HN 1.376 nan 8.310 nan 0.000 0.474 341 F N -1.113 118.921 119.950 0.140 0.000 2.593 341 F HA 0.802 5.328 4.527 -0.001 0.000 0.320 341 F C 0.753 176.619 175.800 0.110 0.000 1.060 341 F CA -0.929 57.142 58.000 0.117 0.000 0.940 341 F CB 1.170 40.267 39.000 0.161 0.000 1.268 341 F HN 0.498 nan 8.300 nan 0.000 0.475 342 T N -0.289 114.467 114.554 0.336 0.000 2.953 342 T HA 0.209 4.558 4.350 -0.001 0.000 0.247 342 T C 0.471 175.392 174.700 0.369 0.000 1.029 342 T CA 0.596 62.845 62.100 0.249 0.000 1.144 342 T CB -0.123 68.825 68.868 0.133 0.000 0.870 342 T HN 0.451 nan 8.240 nan 0.000 0.446 343 R N 1.275 121.972 120.500 0.328 0.000 2.393 343 R HA 0.674 5.013 4.340 -0.001 0.000 0.315 343 R C -0.632 175.634 176.300 -0.058 0.000 0.952 343 R CA -0.533 55.677 56.100 0.183 0.000 0.842 343 R CB 1.398 31.738 30.300 0.067 0.000 1.163 343 R HN 0.257 nan 8.270 nan 0.000 0.450 344 A N 1.773 124.344 122.820 -0.415 0.000 2.546 344 A HA 0.364 4.683 4.320 -0.001 0.000 0.243 344 A C 1.396 178.720 177.584 -0.434 0.000 1.063 344 A CA 1.032 52.452 52.037 -1.028 0.000 0.757 344 A CB -0.402 18.122 19.000 -0.793 0.000 0.991 344 A HN 1.013 nan 8.150 nan 0.000 0.503 345 G N 1.629 110.209 108.800 -0.367 0.000 2.179 345 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 345 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 345 G C 0.059 174.900 174.900 -0.099 0.000 0.977 345 G CA 0.561 45.558 45.100 -0.170 0.000 0.641 345 G HN 1.072 nan 8.290 nan 0.000 0.533 346 D N 0.045 120.397 120.400 -0.079 0.000 2.274 346 D HA 0.529 5.168 4.640 -0.001 0.000 0.239 346 D C 1.212 177.516 176.300 0.006 0.000 1.104 346 D CA -0.574 53.409 54.000 -0.027 0.000 0.840 346 D CB 1.336 42.129 40.800 -0.011 0.000 1.100 346 D HN 0.078 nan 8.370 nan 0.000 0.477 347 E N 2.098 122.299 120.200 0.002 0.000 2.150 347 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 347 E C -0.346 176.257 176.600 0.004 0.000 0.985 347 E CA 0.723 57.139 56.400 0.025 0.000 0.814 347 E CB 0.105 29.807 29.700 0.003 0.000 0.752 347 E HN 0.494 nan 8.360 nan 0.000 0.466 348 D N -0.214 120.178 120.400 -0.013 0.000 2.417 348 D HA 0.246 4.886 4.640 -0.001 0.000 0.250 348 D C 0.855 177.123 176.300 -0.053 0.000 1.166 348 D CA 1.114 55.095 54.000 -0.032 0.000 0.881 348 D CB 0.853 41.642 40.800 -0.017 0.000 1.164 348 D HN 0.338 nan 8.370 nan 0.000 0.467 349 G N 1.852 110.574 108.800 -0.131 0.000 2.143 349 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 349 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 349 G C 0.371 175.027 174.900 -0.407 0.000 0.981 349 G CA 0.450 45.431 45.100 -0.199 0.000 0.665 349 G HN 0.770 nan 8.290 nan 0.000 0.528 350 S N -0.606 114.838 115.700 -0.426 0.000 2.593 350 S HA 0.845 5.314 4.470 -0.001 0.000 0.297 350 S C -0.635 173.501 174.600 -0.773 0.000 1.112 350 S CA -0.820 57.117 58.200 -0.438 0.000 1.043 350 S CB 1.863 65.036 63.200 -0.045 0.000 1.054 350 S HN 0.593 nan 8.310 nan 0.000 0.516 351 Y N 0.597 120.836 120.300 -0.103 0.000 2.391 351 Y HA 0.483 5.032 4.550 -0.001 0.000 0.341 351 Y C 0.214 175.971 175.900 -0.239 0.000 0.965 351 Y CA -0.823 57.233 58.100 -0.075 0.000 1.067 351 Y CB 1.629 40.089 38.460 0.001 0.000 1.199 351 Y HN 0.689 nan 8.280 nan 0.000 0.450 352 H N 1.574 120.805 119.070 0.269 0.000 2.658 352 H HA 0.408 4.964 4.556 -0.001 0.000 0.337 352 H C 0.721 176.160 175.328 0.185 0.000 1.009 352 H CA -0.445 55.740 56.048 0.228 0.000 1.231 352 H CB 1.901 31.738 29.762 0.125 0.000 1.508 352 H HN 0.949 nan 8.280 nan 0.000 0.517 353 G N 3.231 112.191 108.800 0.267 0.000 2.143 353 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 353 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 353 G C 0.064 175.059 174.900 0.159 0.000 0.991 353 G CA 0.810 46.024 45.100 0.191 0.000 0.689 353 G HN 0.819 nan 8.290 nan 0.000 0.522 354 Q N -2.309 117.592 119.800 0.168 0.000 2.841 354 Q HA 0.772 5.111 4.340 -0.001 0.000 0.309 354 Q C -0.242 175.823 176.000 0.108 0.000 0.868 354 Q CA -0.448 55.437 55.803 0.136 0.000 0.760 354 Q CB 0.354 29.175 28.738 0.138 0.000 1.454 354 Q HN 1.438 nan 8.270 nan 0.000 0.449 355 A N 0.935 123.790 122.820 0.059 0.000 2.239 355 A HA 0.744 5.063 4.320 -0.001 0.000 0.303 355 A C 0.142 177.549 177.584 -0.296 0.000 1.114 355 A CA 0.028 52.042 52.037 -0.039 0.000 0.871 355 A CB 0.604 19.628 19.000 0.040 0.000 1.201 355 A HN 0.878 nan 8.150 nan 0.000 0.506 356 S N -0.615 114.741 115.700 -0.572 0.000 2.645 356 S HA 0.434 4.903 4.470 -0.001 0.000 0.266 356 S C -0.095 174.268 174.600 -0.396 0.000 1.258 356 S CA -0.009 57.528 58.200 -1.105 0.000 0.990 356 S CB 0.525 63.208 63.200 -0.862 0.000 0.967 356 S HN 0.722 nan 8.310 nan 0.000 0.556 357 K N -0.380 119.835 120.400 -0.308 0.000 3.274 357 K HA -0.184 4.136 4.320 -0.001 0.000 0.300 357 K C 0.935 177.302 176.600 -0.387 0.000 1.230 357 K CA 1.144 57.331 56.287 -0.167 0.000 0.884 357 K CB -2.438 30.049 32.500 -0.021 0.000 1.242 357 K HN 1.941 nan 8.250 nan 0.000 0.467 358 G N -0.787 107.837 108.800 -0.294 0.000 2.157 358 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.239 358 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.239 358 G C -0.056 174.625 174.900 -0.365 0.000 0.982 358 G CA 0.159 45.072 45.100 -0.311 0.000 0.650 358 G HN 0.176 nan 8.290 nan 0.000 0.527 359 F N 1.247 121.186 119.950 -0.018 0.000 2.399 359 F HA 0.688 5.214 4.527 -0.001 0.000 0.328 359 F C 0.824 176.627 175.800 0.006 0.000 1.084 359 F CA -0.422 57.575 58.000 -0.005 0.000 1.053 359 F CB 1.458 40.447 39.000 -0.017 0.000 1.209 359 F HN 0.321 nan 8.300 nan 0.000 0.502 360 K N 0.966 121.505 120.400 0.231 0.000 2.316 360 K HA 0.765 5.085 4.320 -0.001 0.000 0.234 360 K C -1.296 175.380 176.600 0.125 0.000 1.054 360 K CA -0.945 55.431 56.287 0.149 0.000 0.879 360 K CB 1.068 33.638 32.500 0.116 0.000 1.252 360 K HN 0.495 nan 8.250 nan 0.000 0.471 361 L N 1.671 122.950 121.223 0.094 0.000 2.410 361 L HA 0.229 4.568 4.340 -0.001 0.000 0.273 361 L C 0.933 177.839 176.870 0.060 0.000 1.152 361 L CA -0.091 54.792 54.840 0.071 0.000 0.855 361 L CB 0.712 42.814 42.059 0.071 0.000 1.129 361 L HN 0.882 nan 8.230 nan 0.000 0.463 362 G N 0.000 108.824 108.800 0.040 0.000 5.446 362 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 362 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 362 G CA 0.000 45.119 45.100 0.032 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925