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_B 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 0.000 176.593 176.600 -0.011 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 I N 5.607 126.177 120.570 0.001 0.000 2.352 5 I HA 0.294 4.465 4.170 0.001 0.000 0.290 5 I C -1.911 174.208 176.117 0.004 0.000 1.036 5 I CA -1.784 59.510 61.300 -0.011 0.000 1.336 5 I CB 0.830 38.826 38.000 -0.006 0.000 1.407 5 I HN 0.291 nan 8.210 nan 0.000 0.497 6 P HA 0.064 nan 4.420 nan 0.000 0.274 6 P C -0.870 176.404 177.300 -0.042 0.000 1.231 6 P CA -0.618 62.462 63.100 -0.033 0.000 0.790 6 P CB 0.767 32.435 31.700 -0.053 0.000 0.951 7 K N 3.344 123.728 120.400 -0.028 0.000 2.349 7 K HA 0.267 4.588 4.320 0.001 0.000 0.288 7 K C -2.101 174.444 176.600 -0.092 0.000 1.058 7 K CA -1.513 54.755 56.287 -0.031 0.000 0.953 7 K CB -0.346 32.160 32.500 0.009 0.000 0.997 7 K HN 0.298 nan 8.250 nan 0.000 0.477 8 P HA -0.019 nan 4.420 nan 0.000 0.272 8 P C 0.376 177.615 177.300 -0.103 0.000 1.240 8 P CA -0.591 62.364 63.100 -0.243 0.000 0.791 8 P CB 0.849 32.200 31.700 -0.581 0.000 0.978 9 V N 0.245 120.112 119.914 -0.078 0.000 2.649 9 V HA -0.023 4.097 4.120 0.001 0.000 0.248 9 V C 1.107 177.200 176.094 -0.002 0.000 1.054 9 V CA 1.236 63.518 62.300 -0.029 0.000 1.073 9 V CB -0.965 30.841 31.823 -0.028 0.000 0.699 9 V HN 0.684 nan 8.190 nan 0.000 0.463 10 A N 2.605 125.420 122.820 -0.009 0.000 2.565 10 A HA 0.246 4.566 4.320 0.001 0.000 0.237 10 A C -1.992 175.681 177.584 0.149 0.000 1.053 10 A CA -0.544 51.523 52.037 0.052 0.000 0.755 10 A CB -0.555 18.472 19.000 0.045 0.000 0.980 10 A HN 0.326 nan 8.150 nan 0.000 0.506 11 P HA 0.315 nan 4.420 nan 0.000 0.276 11 P C -0.173 177.140 177.300 0.022 0.000 1.230 11 P CA 0.092 63.227 63.100 0.059 0.000 0.776 11 P CB 0.874 32.576 31.700 0.003 0.000 0.888 12 A N 6.070 128.803 122.820 -0.145 0.000 2.425 12 A HA 0.387 4.707 4.320 0.001 0.000 0.249 12 A C -1.856 175.511 177.584 -0.362 0.000 1.084 12 A CA -1.311 50.389 52.037 -0.561 0.000 0.781 12 A CB -1.163 17.426 19.000 -0.685 0.000 1.019 12 A HN 0.449 nan 8.150 nan 0.000 0.490 13 P HA -0.028 nan 4.420 nan 0.000 0.262 13 P C -0.685 176.462 177.300 -0.255 0.000 1.182 13 P CA 0.095 63.024 63.100 -0.285 0.000 0.761 13 P CB 0.417 31.890 31.700 -0.378 0.000 0.795 14 D N 3.645 123.944 120.400 -0.167 0.000 2.348 14 D HA 0.122 4.762 4.640 0.001 0.000 0.259 14 D C -0.018 176.207 176.300 -0.124 0.000 1.296 14 D CA -0.103 53.808 54.000 -0.149 0.000 0.931 14 D CB -0.453 40.290 40.800 -0.096 0.000 1.067 14 D HN 0.212 nan 8.370 nan 0.000 0.503 15 I N 4.843 125.300 120.570 -0.188 0.000 2.371 15 I HA 0.025 4.195 4.170 0.001 0.000 0.290 15 I C 1.564 177.595 176.117 -0.144 0.000 1.028 15 I CA -0.508 60.703 61.300 -0.149 0.000 1.345 15 I CB 1.430 39.257 38.000 -0.289 0.000 1.407 15 I HN 0.329 nan 8.210 nan 0.000 0.501 16 L N 6.198 127.384 121.223 -0.062 0.000 2.102 16 L HA 0.166 4.506 4.340 0.001 0.000 0.202 16 L C 0.709 177.562 176.870 -0.029 0.000 1.076 16 L CA 0.700 55.517 54.840 -0.038 0.000 0.761 16 L CB -0.159 41.898 42.059 -0.003 0.000 0.921 16 L HN 0.693 nan 8.230 nan 0.000 0.444 17 R N -1.435 119.069 120.500 0.006 0.000 2.828 17 R HA 0.294 4.634 4.340 0.001 0.000 0.280 17 R C -0.916 175.451 176.300 0.112 0.000 1.020 17 R CA -0.848 55.276 56.100 0.040 0.000 0.855 17 R CB 0.181 30.479 30.300 -0.005 0.000 1.278 17 R HN 0.025 nan 8.270 nan 0.000 0.495 18 C N 0.187 119.494 119.300 0.011 0.000 2.662 18 C HA 0.760 5.220 4.460 0.001 0.000 0.420 18 C C 1.265 176.101 174.990 -0.257 0.000 1.314 18 C CA 0.334 59.149 59.018 -0.339 0.000 1.963 18 C CB 0.247 27.413 27.740 -0.958 0.000 2.686 18 C HN 0.940 nan 8.230 nan 0.000 0.609 19 A N 2.488 125.206 122.820 -0.170 0.000 1.964 19 A HA 0.603 4.924 4.320 0.001 0.000 0.198 19 A C 0.243 177.951 177.584 0.208 0.000 1.599 19 A CA 0.655 52.727 52.037 0.060 0.000 0.968 19 A CB 0.085 19.248 19.000 0.272 0.000 1.029 19 A HN 1.682 nan 8.150 nan 0.000 0.508 20 Y N -3.278 117.087 120.300 0.109 0.000 2.677 20 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 20 Y C -0.890 175.064 175.900 0.090 0.000 1.196 20 Y CA -1.193 56.987 58.100 0.132 0.000 1.059 20 Y CB 0.491 39.081 38.460 0.217 0.000 1.315 20 Y HN 0.463 nan 8.280 nan 0.000 0.455 21 A N 1.552 124.431 122.820 0.098 0.000 2.401 21 A HA 0.656 4.977 4.320 0.001 0.000 0.310 21 A C -1.424 176.165 177.584 0.008 0.000 1.075 21 A CA -0.771 51.160 52.037 -0.176 0.000 0.746 21 A CB 1.761 20.616 19.000 -0.240 0.000 1.277 21 A HN 0.803 nan 8.150 nan 0.000 0.425 22 E N 2.234 122.372 120.200 -0.103 0.000 2.129 22 E HA 0.568 4.918 4.350 0.001 0.000 0.268 22 E C -1.581 174.919 176.600 -0.166 0.000 0.900 22 E CA -0.332 56.026 56.400 -0.071 0.000 0.755 22 E CB 0.766 30.459 29.700 -0.011 0.000 1.117 22 E HN 0.623 nan 8.360 nan 0.000 0.410 23 L N 4.546 125.656 121.223 -0.189 0.000 2.322 23 L HA 0.446 4.786 4.340 0.001 0.000 0.281 23 L C -0.450 176.346 176.870 -0.123 0.000 1.014 23 L CA -1.166 53.530 54.840 -0.240 0.000 0.815 23 L CB 1.895 43.746 42.059 -0.347 0.000 1.247 23 L HN 0.378 nan 8.230 nan 0.000 0.421 24 V N 3.972 123.855 119.914 -0.051 0.000 2.546 24 V HA 0.387 4.507 4.120 0.001 0.000 0.284 24 V C 0.127 176.301 176.094 0.134 0.000 1.050 24 V CA -0.438 61.875 62.300 0.023 0.000 0.981 24 V CB 1.728 33.562 31.823 0.018 0.000 0.990 24 V HN 0.553 nan 8.190 nan 0.000 0.474 25 V N 1.729 121.692 119.914 0.081 0.000 3.040 25 V HA 0.655 4.775 4.120 0.001 0.000 0.312 25 V C 0.582 176.695 176.094 0.032 0.000 1.115 25 V CA 0.150 62.501 62.300 0.086 0.000 0.998 25 V CB 1.671 33.553 31.823 0.098 0.000 1.042 25 V HN 0.828 nan 8.190 nan 0.000 0.433 26 T N -2.518 112.041 114.554 0.009 0.000 3.031 26 T HA 0.160 4.510 4.350 0.001 0.000 0.254 26 T C 0.435 175.133 174.700 -0.002 0.000 1.060 26 T CA 1.133 63.229 62.100 -0.005 0.000 1.135 26 T CB -0.011 68.843 68.868 -0.025 0.000 0.896 26 T HN 0.812 nan 8.240 nan 0.000 0.472 27 D N 0.532 120.933 120.400 0.001 0.000 2.440 27 D HA 0.262 4.902 4.640 0.001 0.000 0.252 27 D C 0.665 176.977 176.300 0.020 0.000 1.180 27 D CA -0.532 53.471 54.000 0.005 0.000 0.894 27 D CB 1.645 42.442 40.800 -0.004 0.000 1.111 27 D HN 0.004 nan 8.370 nan 0.000 0.544 28 L N 4.391 125.627 121.223 0.021 0.000 2.042 28 L HA -0.095 4.246 4.340 0.001 0.000 0.210 28 L C 2.258 179.151 176.870 0.038 0.000 1.076 28 L CA 2.304 57.161 54.840 0.029 0.000 0.749 28 L CB -0.456 41.612 42.059 0.015 0.000 0.893 28 L HN 0.531 nan 8.230 nan 0.000 0.432 29 A N -0.886 121.950 122.820 0.026 0.000 1.877 29 A HA -0.206 4.114 4.320 0.001 0.000 0.216 29 A C 2.280 179.887 177.584 0.039 0.000 1.186 29 A CA 1.750 53.803 52.037 0.026 0.000 0.620 29 A CB -0.452 18.557 19.000 0.014 0.000 0.822 29 A HN 0.419 nan 8.150 nan 0.000 0.443 30 K N 0.057 120.477 120.400 0.033 0.000 2.026 30 K HA -0.090 4.230 4.320 0.001 0.000 0.208 30 K C 2.330 178.975 176.600 0.074 0.000 1.048 30 K CA 1.537 57.846 56.287 0.036 0.000 0.929 30 K CB -0.494 32.011 32.500 0.009 0.000 0.713 30 K HN 0.433 nan 8.250 nan 0.000 0.439 31 S N 1.064 116.822 115.700 0.096 0.000 2.370 31 S HA -0.158 4.312 4.470 0.001 0.000 0.226 31 S C 1.985 176.760 174.600 0.292 0.000 1.033 31 S CA 1.125 59.446 58.200 0.202 0.000 1.011 31 S CB -0.203 63.125 63.200 0.213 0.000 0.852 31 S HN 0.318 nan 8.310 nan 0.000 0.457 32 R N 1.460 122.067 120.500 0.179 0.000 2.091 32 R HA -0.168 4.172 4.340 0.001 0.000 0.238 32 R C 2.160 178.532 176.300 0.121 0.000 1.136 32 R CA 1.846 58.033 56.100 0.144 0.000 0.959 32 R CB -0.436 29.905 30.300 0.069 0.000 0.856 32 R HN 0.393 nan 8.270 nan 0.000 0.437 33 N N -0.330 118.427 118.700 0.094 0.000 2.104 33 N HA -0.218 4.522 4.740 0.001 0.000 0.190 33 N C 1.532 177.079 175.510 0.062 0.000 1.024 33 N CA 1.577 54.663 53.050 0.059 0.000 0.853 33 N CB -0.282 38.235 38.487 0.050 0.000 1.008 33 N HN 0.221 nan 8.380 nan 0.000 0.424 34 F N -0.075 119.826 119.950 -0.083 0.000 2.039 34 F HA -0.103 4.425 4.527 0.001 0.000 0.294 34 F C 1.608 177.269 175.800 -0.233 0.000 1.130 34 F CA 1.541 59.414 58.000 -0.210 0.000 1.189 34 F CB -0.744 38.042 39.000 -0.357 0.000 0.983 34 F HN 0.083 nan 8.300 nan 0.000 0.471 35 Y N -0.705 119.635 120.300 0.066 0.000 2.314 35 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 35 Y C 2.289 178.085 175.900 -0.173 0.000 1.129 35 Y CA 1.394 59.438 58.100 -0.093 0.000 1.201 35 Y CB -0.819 37.656 38.460 0.024 0.000 0.999 35 Y HN -0.064 nan 8.280 nan 0.000 0.541 36 V N -0.677 119.252 119.914 0.025 0.000 2.391 36 V HA -0.135 3.985 4.120 0.001 0.000 0.237 36 V C 1.683 177.713 176.094 -0.106 0.000 1.046 36 V CA 1.628 63.896 62.300 -0.055 0.000 1.053 36 V CB -0.373 31.437 31.823 -0.020 0.000 0.704 36 V HN 0.200 nan 8.190 nan 0.000 0.475 37 D N 0.121 120.474 120.400 -0.079 0.000 2.149 37 D HA -0.068 4.572 4.640 0.001 0.000 0.201 37 D C 2.088 178.310 176.300 -0.130 0.000 0.972 37 D CA 1.098 55.046 54.000 -0.087 0.000 0.835 37 D CB 0.106 40.877 40.800 -0.048 0.000 0.966 37 D HN 0.272 nan 8.370 nan 0.000 0.476 38 V N 0.887 120.688 119.914 -0.188 0.000 2.273 38 V HA -0.091 4.029 4.120 0.001 0.000 0.242 38 V C 2.473 178.385 176.094 -0.304 0.000 1.035 38 V CA 0.953 63.099 62.300 -0.255 0.000 1.013 38 V CB -0.259 31.351 31.823 -0.356 0.000 0.652 38 V HN 0.133 nan 8.190 nan 0.000 0.452 39 L N 0.131 121.120 121.223 -0.389 0.000 2.509 39 L HA 0.277 4.617 4.340 0.001 0.000 0.222 39 L C 1.773 178.472 176.870 -0.285 0.000 1.123 39 L CA 0.947 55.572 54.840 -0.359 0.000 0.856 39 L CB -0.332 41.471 42.059 -0.427 0.000 0.985 39 L HN 0.641 nan 8.230 nan 0.000 0.456 40 G N 0.624 109.268 108.800 -0.261 0.000 2.143 40 G HA2 -0.274 3.686 3.960 0.001 0.000 0.249 40 G HA3 -0.274 3.686 3.960 0.001 0.000 0.249 40 G C 0.279 174.930 174.900 -0.416 0.000 0.981 40 G CA -0.196 44.725 45.100 -0.297 0.000 0.665 40 G HN 0.204 nan 8.290 nan 0.000 0.528 41 L N 1.325 122.358 121.223 -0.316 0.000 2.483 41 L HA 0.267 4.607 4.340 0.001 0.000 0.276 41 L C 0.930 177.609 176.870 -0.318 0.000 1.213 41 L CA -0.382 54.290 54.840 -0.280 0.000 0.843 41 L CB 0.342 42.292 42.059 -0.182 0.000 1.107 41 L HN 0.198 nan 8.230 nan 0.000 0.487 42 H N 2.119 121.183 119.070 -0.009 0.000 2.517 42 H HA 0.218 4.774 4.556 0.001 0.000 0.317 42 H C -0.541 174.789 175.328 0.004 0.000 1.080 42 H CA -0.631 55.423 56.048 0.012 0.000 1.301 42 H CB 1.543 31.326 29.762 0.036 0.000 1.425 42 H HN 0.217 nan 8.280 nan 0.000 0.471 43 V N 3.518 123.486 119.914 0.090 0.000 2.455 43 V HA -0.043 4.078 4.120 0.001 0.000 0.273 43 V C 1.016 177.142 176.094 0.054 0.000 1.045 43 V CA 0.265 62.598 62.300 0.056 0.000 0.976 43 V CB 1.238 33.075 31.823 0.024 0.000 0.993 43 V HN 0.840 nan 8.190 nan 0.000 0.475 44 S N 3.609 119.331 115.700 0.038 0.000 2.470 44 S HA 0.176 4.647 4.470 0.001 0.000 0.222 44 S C -0.161 174.479 174.600 0.067 0.000 1.024 44 S CA 0.396 58.561 58.200 -0.059 0.000 0.931 44 S CB 0.101 63.080 63.200 -0.368 0.000 0.791 44 S HN 0.740 nan 8.310 nan 0.000 0.513 45 Y N 1.155 121.468 120.300 0.021 0.000 2.573 45 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 45 Y C -1.883 174.111 175.900 0.157 0.000 1.170 45 Y CA -1.094 57.033 58.100 0.044 0.000 1.078 45 Y CB 0.775 39.189 38.460 -0.078 0.000 1.341 45 Y HN 0.189 nan 8.280 nan 0.000 0.459 46 E N 3.117 122.886 120.200 -0.719 0.000 2.412 46 E HA 0.623 4.974 4.350 0.001 0.000 0.279 46 E C -1.977 174.297 176.600 -0.544 0.000 0.984 46 E CA -0.896 55.270 56.400 -0.391 0.000 0.788 46 E CB 3.117 32.727 29.700 -0.149 0.000 1.277 46 E HN 0.495 nan 8.360 nan 0.000 0.455 47 D N 0.190 120.486 120.400 -0.175 0.000 3.158 47 D HA 0.137 4.777 4.640 0.001 0.000 0.314 47 D C 0.161 176.453 176.300 -0.014 0.000 1.308 47 D CA -0.598 53.354 54.000 -0.079 0.000 1.001 47 D CB 0.123 40.952 40.800 0.047 0.000 1.389 47 D HN 0.498 nan 8.370 nan 0.000 0.595 48 E N -1.106 119.101 120.200 0.012 0.000 2.481 48 E HA 0.119 4.469 4.350 0.001 0.000 0.195 48 E C 0.505 177.116 176.600 0.019 0.000 1.047 48 E CA 0.520 56.926 56.400 0.011 0.000 0.867 48 E CB -0.142 29.567 29.700 0.014 0.000 0.858 48 E HN 0.360 nan 8.360 nan 0.000 0.513 49 N N -0.803 117.919 118.700 0.036 0.000 2.382 49 N HA 0.078 4.819 4.740 0.001 0.000 0.200 49 N C -0.131 175.395 175.510 0.026 0.000 1.122 49 N CA 0.076 53.148 53.050 0.036 0.000 0.870 49 N CB 0.816 39.335 38.487 0.054 0.000 1.176 49 N HN -0.108 nan 8.380 nan 0.000 0.474 50 Q N 0.331 120.159 119.800 0.047 0.000 2.418 50 Q HA 0.533 4.873 4.340 0.001 0.000 0.282 50 Q C -1.606 174.403 176.000 0.015 0.000 1.044 50 Q CA -0.532 55.269 55.803 -0.003 0.000 0.813 50 Q CB 3.058 31.823 28.738 0.045 0.000 1.428 50 Q HN 0.030 nan 8.270 nan 0.000 0.402 51 I N 1.470 121.975 120.570 -0.109 0.000 2.499 51 I HA 0.379 4.549 4.170 0.001 0.000 0.288 51 I C -1.466 174.539 176.117 -0.186 0.000 1.048 51 I CA -0.762 60.512 61.300 -0.043 0.000 1.062 51 I CB 1.475 39.452 38.000 -0.039 0.000 1.238 51 I HN 0.536 nan 8.210 nan 0.000 0.426 52 Y N 6.374 126.657 120.300 -0.028 0.000 2.328 52 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 52 Y C -0.364 175.516 175.900 -0.034 0.000 0.966 52 Y CA -0.579 57.487 58.100 -0.057 0.000 1.136 52 Y CB 1.515 40.012 38.460 0.062 0.000 1.170 52 Y HN 0.273 nan 8.280 nan 0.000 0.470 53 L N 5.155 126.422 121.223 0.074 0.000 2.386 53 L HA 0.706 5.047 4.340 0.001 0.000 0.271 53 L C -0.637 176.303 176.870 0.116 0.000 0.993 53 L CA -1.054 53.822 54.840 0.059 0.000 0.819 53 L CB 2.447 44.493 42.059 -0.021 0.000 1.294 53 L HN 0.632 nan 8.230 nan 0.000 0.414 54 R N 0.545 121.114 120.500 0.116 0.000 2.854 54 R HA 0.746 5.086 4.340 0.001 0.000 0.271 54 R C -0.644 175.762 176.300 0.175 0.000 0.994 54 R CA -0.689 55.493 56.100 0.137 0.000 0.945 54 R CB 1.866 32.209 30.300 0.072 0.000 1.194 54 R HN 0.614 nan 8.270 nan 0.000 0.476 55 S N 0.895 116.708 115.700 0.189 0.000 2.645 55 S HA 0.121 4.591 4.470 0.001 0.000 0.266 55 S C 0.661 175.412 174.600 0.253 0.000 1.258 55 S CA -0.769 57.568 58.200 0.227 0.000 0.990 55 S CB 0.439 63.789 63.200 0.251 0.000 0.967 55 S HN 0.620 nan 8.310 nan 0.000 0.556 56 F N 1.206 121.228 119.950 0.121 0.000 2.202 56 F HA -0.030 4.498 4.527 0.001 0.000 0.301 56 F C 2.030 177.859 175.800 0.048 0.000 1.082 56 F CA 1.730 59.759 58.000 0.048 0.000 1.313 56 F CB -0.246 38.835 39.000 0.135 0.000 1.024 56 F HN 0.760 nan 8.300 nan 0.000 0.495 57 E N -0.571 119.709 120.200 0.134 0.000 2.481 57 E HA -0.003 4.347 4.350 0.001 0.000 0.198 57 E C 0.109 176.735 176.600 0.042 0.000 1.027 57 E CA -0.193 56.240 56.400 0.055 0.000 0.900 57 E CB 0.146 29.940 29.700 0.157 0.000 0.993 57 E HN 0.156 nan 8.360 nan 0.000 0.482 58 E N 0.425 120.646 120.200 0.035 0.000 2.360 58 E HA -0.008 4.342 4.350 0.001 0.000 0.269 58 E C 0.113 176.714 176.600 0.001 0.000 1.022 58 E CA -0.137 56.263 56.400 -0.000 0.000 0.887 58 E CB 0.406 30.096 29.700 -0.016 0.000 0.990 58 E HN 0.147 nan 8.360 nan 0.000 0.426 59 F N 4.310 124.184 119.950 -0.127 0.000 2.717 59 F HA 0.303 4.831 4.527 0.002 0.000 0.297 59 F C 0.615 176.302 175.800 -0.189 0.000 1.113 59 F CA -0.628 57.263 58.000 -0.181 0.000 1.319 59 F CB -0.546 38.292 39.000 -0.270 0.000 1.097 59 F HN 0.358 nan 8.300 nan 0.000 0.595 60 I N -0.993 119.070 120.570 -0.845 0.000 3.079 60 I HA 0.152 4.322 4.170 0.001 0.000 0.295 60 I C 2.114 178.093 176.117 -0.230 0.000 1.094 60 I CA -0.464 60.505 61.300 -0.552 0.000 1.295 60 I CB 0.311 37.984 38.000 -0.545 0.000 1.443 60 I HN 0.107 nan 8.210 nan 0.000 0.607 61 H N 2.392 121.298 119.070 -0.272 0.000 2.352 61 H HA -0.133 4.423 4.556 0.000 0.000 0.299 61 H C -0.185 175.107 175.328 -0.059 0.000 1.097 61 H CA 2.075 58.025 56.048 -0.164 0.000 1.311 61 H CB 0.150 29.806 29.762 -0.176 0.000 1.377 61 H HN 0.821 nan 8.280 nan 0.000 0.504 62 H N -3.090 115.981 119.070 0.002 0.000 3.037 62 H HA 0.165 4.721 4.556 0.001 0.000 0.336 62 H C -0.713 174.652 175.328 0.062 0.000 1.323 62 H CA -0.594 55.462 56.048 0.014 0.000 1.159 62 H CB 0.508 30.332 29.762 0.105 0.000 1.882 62 H HN 0.044 nan 8.280 nan 0.000 0.535 63 N N -0.172 118.708 118.700 0.299 0.000 2.227 63 N HA 0.197 4.938 4.740 0.001 0.000 0.196 63 N C -0.695 175.050 175.510 0.391 0.000 1.142 63 N CA 0.016 53.269 53.050 0.339 0.000 0.887 63 N CB 1.091 39.799 38.487 0.369 0.000 1.022 63 N HN 0.264 nan 8.380 nan 0.000 0.500 64 L N 0.799 122.203 121.223 0.301 0.000 2.526 64 L HA 0.472 4.812 4.340 0.001 0.000 0.263 64 L C -1.834 174.978 176.870 -0.096 0.000 0.943 64 L CA -0.742 54.180 54.840 0.137 0.000 0.859 64 L CB 2.008 44.120 42.059 0.089 0.000 1.313 64 L HN -0.304 nan 8.230 nan 0.000 0.406 65 V N 5.546 125.343 119.914 -0.196 0.000 2.487 65 V HA 0.526 4.646 4.120 0.001 0.000 0.298 65 V C -0.358 175.533 176.094 -0.338 0.000 1.028 65 V CA -0.564 61.451 62.300 -0.474 0.000 0.860 65 V CB 1.651 33.087 31.823 -0.645 0.000 0.991 65 V HN 0.573 nan 8.190 nan 0.000 0.427 66 L N 4.089 125.110 121.223 -0.337 0.000 2.296 66 L HA 0.649 4.989 4.340 0.001 0.000 0.286 66 L C 0.034 176.797 176.870 -0.178 0.000 1.023 66 L CA -0.106 54.607 54.840 -0.212 0.000 0.812 66 L CB 1.728 43.694 42.059 -0.156 0.000 1.223 66 L HN 0.572 nan 8.230 nan 0.000 0.421 67 T N 2.546 117.030 114.554 -0.117 0.000 2.812 67 T HA 0.219 4.569 4.350 0.001 0.000 0.282 67 T C -0.235 174.447 174.700 -0.032 0.000 0.990 67 T CA -0.656 61.395 62.100 -0.082 0.000 0.960 67 T CB 1.721 70.542 68.868 -0.077 0.000 0.948 67 T HN 0.414 nan 8.240 nan 0.000 0.438 68 K N 2.112 122.503 120.400 -0.015 0.000 2.448 68 K HA 0.486 4.806 4.320 0.001 0.000 0.278 68 K C 0.250 176.851 176.600 0.002 0.000 1.009 68 K CA 0.008 56.295 56.287 -0.000 0.000 0.995 68 K CB 0.145 32.648 32.500 0.005 0.000 0.917 68 K HN 0.828 nan 8.250 nan 0.000 0.481 69 G N 3.153 111.955 108.800 0.004 0.000 2.623 69 G HA2 0.285 4.245 3.960 0.001 0.000 0.290 69 G HA3 0.285 4.245 3.960 0.001 0.000 0.290 69 G C -2.484 172.416 174.900 -0.000 0.000 1.437 69 G CA -0.916 44.185 45.100 0.002 0.000 0.798 69 G HN 0.469 nan 8.290 nan 0.000 0.488 70 P HA 0.118 nan 4.420 nan 0.000 0.227 70 P C 0.160 177.452 177.300 -0.013 0.000 1.161 70 P CA 0.464 63.559 63.100 -0.009 0.000 0.788 70 P CB 0.777 32.471 31.700 -0.009 0.000 0.822 71 V N 1.044 120.951 119.914 -0.011 0.000 2.443 71 V HA 0.511 4.632 4.120 0.001 0.000 0.293 71 V C 0.211 176.305 176.094 -0.000 0.000 1.021 71 V CA -1.357 60.934 62.300 -0.015 0.000 0.848 71 V CB 1.220 33.030 31.823 -0.021 0.000 0.998 71 V HN 0.098 nan 8.190 nan 0.000 0.424 72 A N 4.264 127.079 122.820 -0.008 0.000 2.520 72 A HA 0.750 5.070 4.320 0.001 0.000 0.245 72 A C 0.464 178.117 177.584 0.114 0.000 1.072 72 A CA 0.828 52.890 52.037 0.040 0.000 0.761 72 A CB 0.089 19.016 19.000 -0.122 0.000 1.004 72 A HN 1.852 nan 8.150 nan 0.000 0.499 73 A N 1.834 124.795 122.820 0.236 0.000 2.567 73 A HA 0.522 4.842 4.320 0.001 0.000 0.291 73 A C -0.995 176.593 177.584 0.005 0.000 1.048 73 A CA -0.650 51.470 52.037 0.139 0.000 0.661 73 A CB 0.251 19.266 19.000 0.024 0.000 1.288 73 A HN 1.922 nan 8.150 nan 0.000 0.424 74 L N 1.060 122.243 121.223 -0.067 0.000 2.433 74 L HA 0.437 4.777 4.340 0.001 0.000 0.275 74 L C 1.116 177.913 176.870 -0.121 0.000 1.128 74 L CA 0.717 55.468 54.840 -0.148 0.000 0.875 74 L CB 0.291 42.278 42.059 -0.120 0.000 1.171 74 L HN 0.856 nan 8.230 nan 0.000 0.463 75 K N 3.984 124.302 120.400 -0.137 0.000 2.202 75 K HA 0.438 4.758 4.320 0.001 0.000 0.201 75 K C -0.100 176.405 176.600 -0.157 0.000 1.051 75 K CA 0.686 56.902 56.287 -0.119 0.000 0.977 75 K CB 0.343 32.788 32.500 -0.092 0.000 0.792 75 K HN 0.755 nan 8.250 nan 0.000 0.469 76 A N 0.754 123.449 122.820 -0.209 0.000 2.540 76 A HA 0.449 4.769 4.320 0.001 0.000 0.297 76 A C -1.480 175.827 177.584 -0.463 0.000 1.056 76 A CA -0.696 51.169 52.037 -0.285 0.000 0.700 76 A CB 1.152 19.977 19.000 -0.293 0.000 1.280 76 A HN 0.160 nan 8.150 nan 0.000 0.398 77 M N 2.402 121.672 119.600 -0.548 0.000 2.055 77 M HA 0.519 4.999 4.480 0.001 0.000 0.347 77 M C 0.178 175.910 176.300 -0.947 0.000 1.123 77 M CA -0.024 54.654 55.300 -1.037 0.000 1.035 77 M CB 1.187 33.130 32.600 -1.095 0.000 1.484 77 M HN 0.926 nan 8.290 nan 0.000 0.428 78 A N 4.449 126.701 122.820 -0.947 0.000 2.305 78 A HA 0.839 5.159 4.320 0.001 0.000 0.322 78 A C -1.314 175.923 177.584 -0.578 0.000 1.187 78 A CA -0.390 51.204 52.037 -0.738 0.000 0.825 78 A CB 0.507 18.895 19.000 -1.020 0.000 1.164 78 A HN 0.727 nan 8.150 nan 0.000 0.498 79 F N 1.028 120.807 119.950 -0.285 0.000 2.507 79 F HA 0.538 5.065 4.527 0.000 0.000 0.325 79 F C 0.664 176.282 175.800 -0.303 0.000 1.116 79 F CA -0.436 57.429 58.000 -0.224 0.000 0.930 79 F CB 1.907 40.756 39.000 -0.252 0.000 1.146 79 F HN 0.632 nan 8.300 nan 0.000 0.447 80 R N 2.427 122.787 120.500 -0.232 0.000 2.410 80 R HA 0.715 5.056 4.340 0.001 0.000 0.288 80 R C -0.942 175.254 176.300 -0.175 0.000 1.051 80 R CA -0.535 55.207 56.100 -0.595 0.000 1.021 80 R CB 1.234 31.142 30.300 -0.652 0.000 1.032 80 R HN 0.634 nan 8.270 nan 0.000 0.481 81 V N 1.246 121.102 119.914 -0.096 0.000 2.994 81 V HA 0.449 4.569 4.120 0.001 0.000 0.318 81 V C 1.102 177.282 176.094 0.144 0.000 1.085 81 V CA -0.871 61.462 62.300 0.054 0.000 0.998 81 V CB 1.798 33.684 31.823 0.105 0.000 1.063 81 V HN 0.910 nan 8.190 nan 0.000 0.447 82 R N 0.497 121.056 120.500 0.098 0.000 2.148 82 R HA 0.081 4.421 4.340 0.001 0.000 0.223 82 R C 0.763 177.147 176.300 0.140 0.000 1.088 82 R CA 1.501 57.683 56.100 0.137 0.000 0.985 82 R CB 0.009 30.334 30.300 0.043 0.000 0.880 82 R HN 1.047 nan 8.270 nan 0.000 0.451 83 T N -4.942 109.589 114.554 -0.038 0.000 2.864 83 T HA 0.364 4.714 4.350 0.001 0.000 0.299 83 T C -2.431 172.005 174.700 -0.440 0.000 1.166 83 T CA -1.951 59.892 62.100 -0.427 0.000 1.007 83 T CB 2.215 70.925 68.868 -0.263 0.000 1.219 83 T HN -0.274 nan 8.240 nan 0.000 0.506 84 P HA -0.081 nan 4.420 nan 0.000 0.216 84 P C 1.066 178.316 177.300 -0.083 0.000 1.150 84 P CA 1.183 64.134 63.100 -0.248 0.000 0.843 84 P CB 0.062 31.620 31.700 -0.236 0.000 0.787 85 E N -0.832 119.301 120.200 -0.112 0.000 2.204 85 E HA -0.149 4.201 4.350 0.001 0.000 0.194 85 E C 1.596 178.180 176.600 -0.028 0.000 0.989 85 E CA 0.893 57.261 56.400 -0.054 0.000 0.824 85 E CB -0.826 28.834 29.700 -0.066 0.000 0.756 85 E HN 0.323 nan 8.360 nan 0.000 0.477 86 D N -0.313 120.067 120.400 -0.034 0.000 2.310 86 D HA -0.080 4.560 4.640 0.001 0.000 0.212 86 D C 1.659 177.971 176.300 0.021 0.000 0.965 86 D CA 0.519 54.507 54.000 -0.021 0.000 0.879 86 D CB 0.304 41.091 40.800 -0.022 0.000 0.921 86 D HN 0.089 nan 8.370 nan 0.000 0.510 87 V N 1.605 121.564 119.914 0.076 0.000 2.358 87 V HA -0.187 3.933 4.120 0.001 0.000 0.246 87 V C 1.998 178.155 176.094 0.105 0.000 1.047 87 V CA 1.450 63.833 62.300 0.138 0.000 1.035 87 V CB -0.281 31.661 31.823 0.198 0.000 0.658 87 V HN 0.071 nan 8.190 nan 0.000 0.452 88 D N 0.374 120.817 120.400 0.071 0.000 2.097 88 D HA -0.176 4.464 4.640 0.001 0.000 0.195 88 D C 2.187 178.520 176.300 0.054 0.000 0.989 88 D CA 1.280 55.318 54.000 0.063 0.000 0.827 88 D CB -0.226 40.599 40.800 0.041 0.000 0.966 88 D HN 0.390 nan 8.370 nan 0.000 0.456 89 K N 0.828 121.242 120.400 0.023 0.000 2.089 89 K HA -0.176 4.145 4.320 0.001 0.000 0.210 89 K C 2.136 178.747 176.600 0.019 0.000 1.048 89 K CA 1.578 57.869 56.287 0.007 0.000 0.926 89 K CB -0.148 32.326 32.500 -0.043 0.000 0.714 89 K HN 0.061 nan 8.250 nan 0.000 0.448 90 A N 0.947 123.757 122.820 -0.016 0.000 1.898 90 A HA -0.210 4.110 4.320 0.001 0.000 0.216 90 A C 2.067 179.770 177.584 0.199 0.000 1.181 90 A CA 1.567 53.578 52.037 -0.043 0.000 0.620 90 A CB -0.393 18.453 19.000 -0.256 0.000 0.819 90 A HN 0.404 nan 8.150 nan 0.000 0.442 91 E N -0.101 120.203 120.200 0.173 0.000 2.077 91 E HA -0.125 4.226 4.350 0.001 0.000 0.193 91 E C 2.109 178.820 176.600 0.185 0.000 0.989 91 E CA 0.994 57.513 56.400 0.199 0.000 0.800 91 E CB -0.231 29.562 29.700 0.155 0.000 0.746 91 E HN 0.537 nan 8.360 nan 0.000 0.452 92 A N 0.035 122.939 122.820 0.140 0.000 1.969 92 A HA -0.186 4.134 4.320 0.001 0.000 0.218 92 A C 1.974 179.621 177.584 0.106 0.000 1.169 92 A CA 1.313 53.412 52.037 0.104 0.000 0.635 92 A CB -0.734 18.312 19.000 0.077 0.000 0.810 92 A HN 0.548 nan 8.150 nan 0.000 0.445 93 Y N -1.316 118.982 120.300 -0.003 0.000 2.153 93 Y HA -0.172 4.378 4.550 0.001 0.000 0.289 93 Y C 2.155 177.980 175.900 -0.126 0.000 1.127 93 Y CA 1.873 59.911 58.100 -0.104 0.000 1.131 93 Y CB -0.366 37.976 38.460 -0.196 0.000 0.995 93 Y HN 0.352 nan 8.280 nan 0.000 0.505 94 Y N 0.231 120.640 120.300 0.180 0.000 2.293 94 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 94 Y C 2.516 178.439 175.900 0.040 0.000 1.137 94 Y CA 1.465 59.639 58.100 0.124 0.000 1.202 94 Y CB -0.276 38.298 38.460 0.190 0.000 0.990 94 Y HN 0.174 nan 8.280 nan 0.000 0.537 95 Q N 0.202 120.100 119.800 0.163 0.000 2.079 95 Q HA -0.227 4.113 4.340 0.001 0.000 0.200 95 Q C 2.122 178.126 176.000 0.006 0.000 0.974 95 Q CA 1.412 57.265 55.803 0.082 0.000 0.840 95 Q CB -0.376 28.408 28.738 0.077 0.000 0.898 95 Q HN 0.610 nan 8.270 nan 0.000 0.430 96 E N 0.508 120.677 120.200 -0.051 0.000 2.153 96 E HA -0.120 4.230 4.350 0.001 0.000 0.194 96 E C 1.817 178.335 176.600 -0.137 0.000 0.988 96 E CA 0.373 56.710 56.400 -0.105 0.000 0.811 96 E CB 0.036 29.642 29.700 -0.157 0.000 0.746 96 E HN 0.281 nan 8.360 nan 0.000 0.466 97 L N -0.524 120.594 121.223 -0.175 0.000 2.551 97 L HA 0.042 4.382 4.340 0.001 0.000 0.228 97 L C 1.472 178.302 176.870 -0.066 0.000 1.153 97 L CA 0.577 55.325 54.840 -0.153 0.000 0.851 97 L CB -0.152 41.797 42.059 -0.183 0.000 0.959 97 L HN 0.399 nan 8.230 nan 0.000 0.451 98 G N -0.834 107.950 108.800 -0.028 0.000 2.137 98 G HA2 -0.248 3.712 3.960 0.001 0.000 0.237 98 G HA3 -0.248 3.712 3.960 0.001 0.000 0.237 98 G C 0.151 175.063 174.900 0.019 0.000 1.002 98 G CA -0.060 45.035 45.100 -0.007 0.000 0.702 98 G HN 0.326 nan 8.290 nan 0.000 0.515 99 C N -0.071 119.270 119.300 0.067 0.000 2.398 99 C HA 0.677 5.137 4.460 0.001 0.000 0.364 99 C C 1.240 176.283 174.990 0.088 0.000 1.219 99 C CA -0.811 58.263 59.018 0.094 0.000 2.312 99 C CB 1.081 28.944 27.740 0.205 0.000 2.428 99 C HN 0.603 nan 8.230 nan 0.000 0.564 100 R N 1.509 122.042 120.500 0.055 0.000 2.316 100 R HA 0.391 4.732 4.340 0.001 0.000 0.314 100 R C 0.117 176.454 176.300 0.062 0.000 1.069 100 R CA 0.408 56.538 56.100 0.049 0.000 0.959 100 R CB 0.413 30.728 30.300 0.024 0.000 0.987 100 R HN 0.982 nan 8.270 nan 0.000 0.446 101 T N 0.420 115.025 114.554 0.085 0.000 2.907 101 T HA 0.442 4.792 4.350 0.001 0.000 0.292 101 T C -0.758 174.019 174.700 0.128 0.000 1.043 101 T CA -0.937 61.227 62.100 0.107 0.000 1.003 101 T CB 2.046 70.998 68.868 0.140 0.000 1.084 101 T HN 0.642 nan 8.240 nan 0.000 0.483 102 E N 0.765 121.073 120.200 0.181 0.000 2.290 102 E HA 0.515 4.865 4.350 0.001 0.000 0.274 102 E C -1.336 175.469 176.600 0.342 0.000 0.889 102 E CA -0.832 55.713 56.400 0.243 0.000 0.760 102 E CB 1.908 31.790 29.700 0.302 0.000 1.206 102 E HN 0.658 nan 8.360 nan 0.000 0.419 103 R N 3.246 123.879 120.500 0.222 0.000 2.437 103 R HA 0.450 4.790 4.340 0.001 0.000 0.310 103 R C -1.087 175.234 176.300 0.034 0.000 0.955 103 R CA -0.436 55.776 56.100 0.186 0.000 0.851 103 R CB 1.084 31.468 30.300 0.141 0.000 1.161 103 R HN 0.451 nan 8.270 nan 0.000 0.446 104 R N 4.237 124.706 120.500 -0.051 0.000 2.422 104 R HA 0.152 4.492 4.340 0.001 0.000 0.307 104 R C 0.481 176.732 176.300 -0.082 0.000 1.004 104 R CA -0.567 55.390 56.100 -0.238 0.000 0.882 104 R CB 1.555 31.410 30.300 -0.741 0.000 1.164 104 R HN 0.754 nan 8.270 nan 0.000 0.489 105 K N 0.810 121.185 120.400 -0.042 0.000 2.209 105 K HA -0.098 4.222 4.320 0.001 0.000 0.204 105 K C -0.061 176.537 176.600 -0.003 0.000 1.048 105 K CA 1.262 57.553 56.287 0.006 0.000 0.940 105 K CB 0.325 32.828 32.500 0.004 0.000 0.729 105 K HN 0.304 nan 8.250 nan 0.000 0.451 106 D N 1.131 121.501 120.400 -0.051 0.000 2.463 106 D HA 0.197 4.837 4.640 0.001 0.000 0.224 106 D C 0.276 176.533 176.300 -0.072 0.000 1.174 106 D CA 0.651 54.619 54.000 -0.053 0.000 0.829 106 D CB 0.689 41.451 40.800 -0.064 0.000 0.993 106 D HN 0.479 nan 8.370 nan 0.000 0.497 107 G N 0.122 108.883 108.800 -0.066 0.000 2.758 107 G HA2 -0.279 3.681 3.960 0.001 0.000 0.686 107 G HA3 -0.279 3.681 3.960 0.001 0.000 0.686 107 G C 0.182 175.031 174.900 -0.086 0.000 1.389 107 G CA -0.774 44.322 45.100 -0.006 0.000 0.845 107 G HN 0.193 nan 8.290 nan 0.000 0.572 108 F N 0.105 120.075 119.950 0.034 0.000 2.530 108 F HA 0.366 4.893 4.527 0.000 0.000 0.292 108 F C 1.765 177.583 175.800 0.031 0.000 1.109 108 F CA 1.082 59.105 58.000 0.039 0.000 1.450 108 F CB 0.544 39.582 39.000 0.064 0.000 1.114 108 F HN 0.703 nan 8.300 nan 0.000 0.560 109 V N -2.394 117.643 119.914 0.205 0.000 3.040 109 V HA 0.488 4.608 4.120 0.001 0.000 0.312 109 V C -0.403 175.708 176.094 0.028 0.000 1.115 109 V CA -1.778 60.609 62.300 0.145 0.000 0.998 109 V CB 1.570 33.469 31.823 0.126 0.000 1.042 109 V HN -0.106 nan 8.190 nan 0.000 0.433 110 K N 1.155 121.534 120.400 -0.036 0.000 2.336 110 K HA 0.480 4.800 4.320 0.001 0.000 0.262 110 K C 1.261 177.519 176.600 -0.569 0.000 0.992 110 K CA 0.967 56.998 56.287 -0.428 0.000 0.927 110 K CB 0.268 32.289 32.500 -0.798 0.000 0.956 110 K HN 1.687 nan 8.250 nan 0.000 0.495 111 G N 0.724 109.076 108.800 -0.748 0.000 2.189 111 G HA2 -0.227 3.734 3.960 0.001 0.000 0.267 111 G HA3 -0.227 3.734 3.960 0.001 0.000 0.267 111 G C -0.032 174.602 174.900 -0.444 0.000 0.975 111 G CA 0.054 44.629 45.100 -0.876 0.000 0.644 111 G HN 0.368 nan 8.290 nan 0.000 0.537 112 I N 0.828 121.206 120.570 -0.319 0.000 2.465 112 I HA 0.600 4.770 4.170 0.001 0.000 0.291 112 I C 1.198 177.245 176.117 -0.117 0.000 1.014 112 I CA -0.134 60.995 61.300 -0.285 0.000 1.093 112 I CB 1.005 38.797 38.000 -0.347 0.000 1.267 112 I HN 0.100 nan 8.210 nan 0.000 0.431 113 G N 3.846 112.632 108.800 -0.024 0.000 3.137 113 G HA2 0.047 4.007 3.960 0.001 0.000 0.163 113 G HA3 0.047 4.007 3.960 0.001 0.000 0.163 113 G C -0.441 174.527 174.900 0.114 0.000 1.602 113 G CA -0.115 45.010 45.100 0.042 0.000 1.067 113 G HN 0.569 nan 8.290 nan 0.000 0.568 114 D N 0.742 121.234 120.400 0.153 0.000 2.520 114 D HA 0.399 5.040 4.640 0.001 0.000 0.243 114 D C 0.099 176.563 176.300 0.274 0.000 1.160 114 D CA 0.800 54.905 54.000 0.176 0.000 0.877 114 D CB 0.253 41.150 40.800 0.162 0.000 1.150 114 D HN 0.526 nan 8.370 nan 0.000 0.494 115 A N 3.607 126.598 122.820 0.285 0.000 2.515 115 A HA 0.628 4.949 4.320 0.001 0.000 0.298 115 A C -1.647 176.215 177.584 0.463 0.000 1.059 115 A CA -0.863 51.424 52.037 0.417 0.000 0.698 115 A CB 1.475 20.769 19.000 0.490 0.000 1.289 115 A HN 0.560 nan 8.150 nan 0.000 0.404 116 L N 1.419 122.907 121.223 0.442 0.000 2.325 116 L HA 0.670 5.010 4.340 0.001 0.000 0.281 116 L C -0.159 176.876 176.870 0.274 0.000 1.004 116 L CA -0.098 54.977 54.840 0.392 0.000 0.823 116 L CB 1.271 43.542 42.059 0.353 0.000 1.236 116 L HN 0.772 nan 8.230 nan 0.000 0.415 117 R N 3.731 124.310 120.500 0.133 0.000 2.604 117 R HA 0.845 5.185 4.340 0.001 0.000 0.287 117 R C -1.201 175.098 176.300 -0.003 0.000 0.970 117 R CA -0.786 55.250 56.100 -0.107 0.000 0.946 117 R CB 2.180 32.142 30.300 -0.564 0.000 1.127 117 R HN 0.571 nan 8.270 nan 0.000 0.473 118 V N -1.393 118.495 119.914 -0.043 0.000 3.007 118 V HA 0.462 4.582 4.120 0.001 0.000 0.311 118 V C -0.773 175.279 176.094 -0.070 0.000 1.120 118 V CA -1.079 61.183 62.300 -0.063 0.000 0.980 118 V CB 2.258 33.944 31.823 -0.228 0.000 1.033 118 V HN 0.729 nan 8.190 nan 0.000 0.429 119 E N 3.322 123.493 120.200 -0.048 0.000 2.001 119 E HA 0.283 4.633 4.350 0.001 0.000 0.279 119 E C -0.709 175.863 176.600 -0.047 0.000 1.045 119 E CA -0.447 55.917 56.400 -0.061 0.000 0.833 119 E CB 0.759 30.426 29.700 -0.054 0.000 1.077 119 E HN 0.910 nan 8.360 nan 0.000 0.397 120 D N 3.323 123.674 120.400 -0.081 0.000 2.398 120 D HA 0.049 4.690 4.640 0.001 0.000 0.247 120 D C -1.745 174.488 176.300 -0.112 0.000 1.227 120 D CA -2.038 51.946 54.000 -0.027 0.000 0.980 120 D CB 0.655 41.389 40.800 -0.109 0.000 1.106 120 D HN 0.027 nan 8.370 nan 0.000 0.493 121 P HA -0.008 nan 4.420 nan 0.000 0.222 121 P C 1.001 178.157 177.300 -0.240 0.000 1.147 121 P CA 1.023 63.944 63.100 -0.298 0.000 0.790 121 P CB 0.052 31.437 31.700 -0.525 0.000 0.780 122 L N -2.779 118.321 121.223 -0.205 0.000 2.592 122 L HA 0.310 4.650 4.340 0.001 0.000 0.227 122 L C 1.434 178.257 176.870 -0.078 0.000 1.127 122 L CA 0.554 55.381 54.840 -0.021 0.000 0.884 122 L CB -0.887 41.288 42.059 0.192 0.000 1.065 122 L HN 0.094 nan 8.230 nan 0.000 0.457 123 G N -0.052 108.661 108.800 -0.145 0.000 2.141 123 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 123 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 123 G C -0.015 174.653 174.900 -0.387 0.000 0.982 123 G CA -0.413 44.535 45.100 -0.253 0.000 0.662 123 G HN 0.181 nan 8.290 nan 0.000 0.527 124 F N 1.667 121.499 119.950 -0.197 0.000 2.385 124 F HA 0.514 5.042 4.527 0.001 0.000 0.336 124 F C -1.584 174.099 175.800 -0.195 0.000 1.100 124 F CA -2.353 55.528 58.000 -0.198 0.000 1.116 124 F CB 1.743 40.596 39.000 -0.245 0.000 1.166 124 F HN -0.134 nan 8.300 nan 0.000 0.511 125 P HA 0.085 nan 4.420 nan 0.000 0.274 125 P C -1.315 176.046 177.300 0.102 0.000 1.470 125 P CA -0.026 63.073 63.100 -0.001 0.000 1.001 125 P CB 0.007 31.661 31.700 -0.077 0.000 1.332 126 Y N 1.417 121.647 120.300 -0.116 0.000 2.334 126 Y HA 0.405 4.956 4.550 0.001 0.000 0.328 126 Y C 1.000 176.710 175.900 -0.318 0.000 1.130 126 Y CA -1.460 56.521 58.100 -0.198 0.000 1.163 126 Y CB 1.418 39.824 38.460 -0.091 0.000 1.207 126 Y HN 0.383 nan 8.280 nan 0.000 0.471 127 E N 2.694 122.692 120.200 -0.336 0.000 2.212 127 E HA 0.529 4.879 4.350 0.001 0.000 0.268 127 E C -1.950 174.380 176.600 -0.451 0.000 0.902 127 E CA -0.571 55.667 56.400 -0.271 0.000 0.779 127 E CB 1.076 30.669 29.700 -0.179 0.000 1.172 127 E HN 0.387 nan 8.360 nan 0.000 0.409 128 F N 4.433 124.516 119.950 0.221 0.000 2.493 128 F HA 0.478 5.005 4.527 0.000 0.000 0.329 128 F C -0.511 175.484 175.800 0.325 0.000 1.126 128 F CA -0.763 57.373 58.000 0.226 0.000 0.937 128 F CB 1.079 40.183 39.000 0.173 0.000 1.146 128 F HN 0.360 nan 8.300 nan 0.000 0.442 129 F N 1.312 121.445 119.950 0.304 0.000 2.626 129 F HA 0.621 5.148 4.527 0.001 0.000 0.311 129 F C -0.812 175.163 175.800 0.291 0.000 1.088 129 F CA -1.321 56.846 58.000 0.279 0.000 0.949 129 F CB 1.205 40.343 39.000 0.229 0.000 1.322 129 F HN 0.383 nan 8.300 nan 0.000 0.461 130 F N 0.713 120.790 119.950 0.211 0.000 2.480 130 F HA 0.438 4.965 4.527 -0.000 0.000 0.280 130 F C 0.568 176.569 175.800 0.334 0.000 1.002 130 F CA 0.330 58.402 58.000 0.120 0.000 1.325 130 F CB 0.138 39.196 39.000 0.098 0.000 1.134 130 F HN 0.507 nan 8.300 nan 0.000 0.646 131 E N 1.678 122.143 120.200 0.441 0.000 2.376 131 E HA 0.288 4.638 4.350 0.001 0.000 0.266 131 E C -0.566 176.130 176.600 0.160 0.000 1.009 131 E CA 0.309 56.846 56.400 0.228 0.000 0.902 131 E CB 0.889 30.746 29.700 0.261 0.000 0.972 131 E HN 0.111 nan 8.360 nan 0.000 0.439 132 T N 1.715 116.294 114.554 0.041 0.000 3.047 132 T HA 0.119 4.469 4.350 0.001 0.000 0.340 132 T C -0.930 173.803 174.700 0.055 0.000 1.421 132 T CA -0.742 61.354 62.100 -0.006 0.000 1.090 132 T CB 1.320 70.194 68.868 0.010 0.000 1.292 132 T HN 0.320 nan 8.240 nan 0.000 0.480 133 T N 4.833 119.386 114.554 -0.002 0.000 2.784 133 T HA 0.184 4.534 4.350 0.001 0.000 0.291 133 T C 0.262 175.093 174.700 0.219 0.000 0.942 133 T CA 0.199 62.340 62.100 0.067 0.000 1.161 133 T CB -0.365 68.504 68.868 0.000 0.000 0.885 133 T HN 0.498 nan 8.240 nan 0.000 0.534 134 H N 1.465 120.573 119.070 0.064 0.000 2.764 134 H HA 0.388 4.944 4.556 0.000 0.000 0.341 134 H C 0.659 176.041 175.328 0.090 0.000 1.072 134 H CA -0.792 55.327 56.048 0.118 0.000 1.444 134 H CB 0.799 30.661 29.762 0.167 0.000 1.458 134 H HN 0.442 nan 8.280 nan 0.000 0.572 135 V N 0.318 120.333 119.914 0.167 0.000 3.181 135 V HA 0.275 4.395 4.120 0.001 0.000 0.314 135 V C 0.160 176.296 176.094 0.072 0.000 1.173 135 V CA -1.255 61.098 62.300 0.087 0.000 1.052 135 V CB 1.810 33.636 31.823 0.005 0.000 1.123 135 V HN 0.780 nan 8.190 nan 0.000 0.454 136 E N 1.198 121.415 120.200 0.029 0.000 2.406 136 E HA 0.091 4.441 4.350 0.001 0.000 0.258 136 E C 0.111 176.699 176.600 -0.020 0.000 1.043 136 E CA -0.237 56.167 56.400 0.007 0.000 0.929 136 E CB 0.430 30.120 29.700 -0.016 0.000 0.969 136 E HN 0.613 nan 8.360 nan 0.000 0.462 137 R N 4.999 125.503 120.500 0.006 0.000 2.351 137 R HA 0.056 4.396 4.340 0.001 0.000 0.318 137 R C 0.388 176.642 176.300 -0.077 0.000 1.055 137 R CA -0.091 56.009 56.100 -0.000 0.000 0.968 137 R CB 0.301 30.627 30.300 0.042 0.000 0.974 137 R HN 0.663 nan 8.270 nan 0.000 0.439 138 L N 5.541 126.608 121.223 -0.260 0.000 2.688 138 L HA 0.050 4.390 4.340 0.001 0.000 0.234 138 L C 1.664 177.915 176.870 -1.032 0.000 1.192 138 L CA -0.320 54.189 54.840 -0.552 0.000 0.984 138 L CB -0.483 41.191 42.059 -0.641 0.000 1.232 138 L HN 0.736 nan 8.230 nan 0.000 0.465 139 H N -0.222 118.409 119.070 -0.731 0.000 2.518 139 H HA -0.066 4.490 4.556 0.000 0.000 0.289 139 H C 1.264 176.251 175.328 -0.570 0.000 1.051 139 H CA 0.997 56.655 56.048 -0.649 0.000 1.280 139 H CB 0.017 29.654 29.762 -0.209 0.000 1.380 139 H HN 0.444 nan 8.280 nan 0.000 0.566 140 M N 0.713 119.735 119.600 -0.963 0.000 2.496 140 M HA 0.229 4.709 4.480 0.001 0.000 0.330 140 M C 0.086 176.053 176.300 -0.556 0.000 1.133 140 M CA -0.196 54.631 55.300 -0.788 0.000 0.964 140 M CB 0.982 33.259 32.600 -0.538 0.000 1.401 140 M HN -0.110 nan 8.290 nan 0.000 0.520 141 R N 0.575 120.789 120.500 -0.477 0.000 4.556 141 R HA 0.100 4.441 4.340 0.001 0.000 0.197 141 R C 0.042 176.465 176.300 0.204 0.000 1.791 141 R CA 0.063 56.100 56.100 -0.104 0.000 1.526 141 R CB -0.846 29.388 30.300 -0.110 0.000 1.410 141 R HN 0.368 nan 8.270 nan 0.000 0.826 142 Y N 0.814 121.274 120.300 0.266 0.000 2.483 142 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 142 Y C 2.011 178.020 175.900 0.182 0.000 1.143 142 Y CA 1.304 59.531 58.100 0.211 0.000 1.289 142 Y CB -0.091 38.397 38.460 0.045 0.000 0.983 142 Y HN 0.393 nan 8.280 nan 0.000 0.556 143 D N -0.175 120.383 120.400 0.262 0.000 2.264 143 D HA -0.156 4.484 4.640 0.001 0.000 0.208 143 D C 1.470 177.888 176.300 0.197 0.000 0.966 143 D CA 1.150 55.262 54.000 0.187 0.000 0.864 143 D CB -0.536 40.340 40.800 0.126 0.000 0.933 143 D HN 0.388 nan 8.370 nan 0.000 0.499 144 L N -1.383 119.999 121.223 0.264 0.000 2.556 144 L HA 0.146 4.486 4.340 0.001 0.000 0.226 144 L C 0.471 177.507 176.870 0.276 0.000 1.089 144 L CA -0.539 54.473 54.840 0.287 0.000 0.864 144 L CB -0.278 41.989 42.059 0.347 0.000 1.067 144 L HN -0.118 nan 8.230 nan 0.000 0.477 145 Y N 2.141 122.497 120.300 0.093 0.000 2.745 145 Y HA -0.023 4.528 4.550 0.001 0.000 0.335 145 Y C 0.983 176.846 175.900 -0.062 0.000 1.212 145 Y CA 0.069 58.078 58.100 -0.152 0.000 1.535 145 Y CB 0.469 38.854 38.460 -0.125 0.000 1.220 145 Y HN -0.078 nan 8.280 nan 0.000 0.531 146 S N 4.185 119.640 115.700 -0.409 0.000 2.601 146 S HA 0.452 4.922 4.470 0.001 0.000 0.271 146 S C 1.185 175.566 174.600 -0.365 0.000 1.305 146 S CA -0.243 57.778 58.200 -0.299 0.000 1.022 146 S CB 1.026 64.051 63.200 -0.291 0.000 0.940 146 S HN 0.931 nan 8.310 nan 0.000 0.525 147 A N 3.118 125.853 122.820 -0.141 0.000 2.070 147 A HA 0.154 4.475 4.320 0.001 0.000 0.220 147 A C 1.502 179.032 177.584 -0.090 0.000 1.159 147 A CA 1.336 53.344 52.037 -0.049 0.000 0.656 147 A CB -0.795 18.212 19.000 0.012 0.000 0.800 147 A HN 1.032 nan 8.150 nan 0.000 0.453 148 G N -0.364 108.333 108.800 -0.171 0.000 4.098 148 G HA2 0.397 4.358 3.960 0.001 0.000 0.300 148 G HA3 0.397 4.358 3.960 0.001 0.000 0.300 148 G C -0.093 174.656 174.900 -0.251 0.000 1.187 148 G CA -0.111 44.889 45.100 -0.166 0.000 0.964 148 G HN 0.376 nan 8.290 nan 0.000 0.559 149 E N 0.831 120.770 120.200 -0.434 0.000 2.414 149 E HA 0.209 4.560 4.350 0.001 0.000 0.263 149 E C 0.059 176.492 176.600 -0.278 0.000 1.000 149 E CA -0.057 56.041 56.400 -0.503 0.000 0.914 149 E CB 0.428 29.468 29.700 -1.100 0.000 0.948 149 E HN 0.137 nan 8.360 nan 0.000 0.444 150 L N 5.793 126.910 121.223 -0.177 0.000 2.264 150 L HA 0.194 4.534 4.340 0.001 0.000 0.289 150 L C 1.060 177.955 176.870 0.041 0.000 1.044 150 L CA -0.571 54.225 54.840 -0.073 0.000 0.807 150 L CB 1.167 43.125 42.059 -0.167 0.000 1.192 150 L HN 0.654 nan 8.230 nan 0.000 0.425 151 V N 0.942 120.890 119.914 0.057 0.000 3.263 151 V HA 0.304 4.424 4.120 0.001 0.000 0.248 151 V C 0.837 177.033 176.094 0.170 0.000 1.145 151 V CA 0.278 62.649 62.300 0.119 0.000 1.107 151 V CB 0.023 31.775 31.823 -0.118 0.000 0.797 151 V HN 0.817 nan 8.190 nan 0.000 0.467 152 R N -0.442 120.166 120.500 0.181 0.000 2.764 152 R HA 0.573 4.913 4.340 0.001 0.000 0.270 152 R C -1.808 174.622 176.300 0.216 0.000 1.014 152 R CA -0.937 55.267 56.100 0.172 0.000 0.904 152 R CB 2.108 32.470 30.300 0.103 0.000 1.236 152 R HN 0.231 nan 8.270 nan 0.000 0.466 153 L N 1.211 122.483 121.223 0.081 0.000 2.367 153 L HA 0.141 4.481 4.340 0.001 0.000 0.275 153 L C 0.267 176.970 176.870 -0.279 0.000 1.129 153 L CA 0.907 55.597 54.840 -0.249 0.000 0.839 153 L CB 0.962 42.853 42.059 -0.280 0.000 1.133 153 L HN 0.747 nan 8.230 nan 0.000 0.453 154 D N 1.510 121.652 120.400 -0.431 0.000 2.716 154 D HA 0.111 4.752 4.640 0.001 0.000 0.273 154 D C -0.413 175.606 176.300 -0.468 0.000 1.024 154 D CA 0.828 54.620 54.000 -0.347 0.000 0.944 154 D CB 0.365 41.005 40.800 -0.267 0.000 1.186 154 D HN 0.742 nan 8.370 nan 0.000 0.485 155 H N -2.914 115.727 119.070 -0.715 0.000 2.950 155 H HA 0.268 4.824 4.556 0.000 0.000 0.307 155 H C -1.430 173.454 175.328 -0.739 0.000 1.403 155 H CA -0.840 54.715 56.048 -0.822 0.000 1.145 155 H CB -0.150 29.035 29.762 -0.962 0.000 1.844 155 H HN -0.112 nan 8.280 nan 0.000 0.515 156 F N 0.333 120.171 119.950 -0.187 0.000 2.509 156 F HA 0.484 5.012 4.527 0.001 0.000 0.334 156 F C 0.607 176.308 175.800 -0.165 0.000 1.060 156 F CA -0.901 56.962 58.000 -0.230 0.000 0.997 156 F CB 1.088 39.927 39.000 -0.269 0.000 1.271 156 F HN 0.517 nan 8.300 nan 0.000 0.488 157 N N 0.697 119.310 118.700 -0.145 0.000 2.336 157 N HA 0.235 4.975 4.740 0.001 0.000 0.290 157 N C -1.904 173.461 175.510 -0.241 0.000 1.058 157 N CA -0.444 52.418 53.050 -0.314 0.000 0.865 157 N CB 1.975 40.016 38.487 -0.743 0.000 1.581 157 N HN 0.687 nan 8.380 nan 0.000 0.480 158 Q N 1.361 121.012 119.800 -0.248 0.000 2.333 158 Q HA 0.489 4.829 4.340 0.001 0.000 0.267 158 Q C -0.619 175.332 176.000 -0.083 0.000 1.012 158 Q CA -0.948 54.711 55.803 -0.240 0.000 0.824 158 Q CB 2.779 31.130 28.738 -0.646 0.000 1.290 158 Q HN 0.284 nan 8.270 nan 0.000 0.449 159 V N 1.924 121.901 119.914 0.106 0.000 2.432 159 V HA 0.503 4.623 4.120 0.001 0.000 0.275 159 V C 0.026 176.233 176.094 0.188 0.000 1.043 159 V CA -0.180 62.184 62.300 0.106 0.000 0.925 159 V CB 1.343 33.225 31.823 0.098 0.000 0.985 159 V HN 0.779 nan 8.190 nan 0.000 0.466 160 T N 6.077 120.695 114.554 0.106 0.000 2.956 160 T HA 0.470 4.820 4.350 0.001 0.000 0.312 160 T C -2.145 172.584 174.700 0.048 0.000 1.151 160 T CA -1.291 60.879 62.100 0.118 0.000 1.024 160 T CB 2.437 71.400 68.868 0.159 0.000 1.140 160 T HN 0.447 nan 8.240 nan 0.000 0.473 161 P HA 0.101 nan 4.420 nan 0.000 0.222 161 P C -0.021 177.276 177.300 -0.005 0.000 1.153 161 P CA 0.821 63.925 63.100 0.007 0.000 0.798 161 P CB 0.293 31.990 31.700 -0.004 0.000 0.796 162 D N -0.300 120.099 120.400 -0.002 0.000 2.446 162 D HA 0.147 4.788 4.640 0.001 0.000 0.251 162 D C 1.087 177.384 176.300 -0.005 0.000 1.137 162 D CA -0.624 53.369 54.000 -0.012 0.000 0.890 162 D CB 1.293 42.086 40.800 -0.011 0.000 1.071 162 D HN -0.310 nan 8.370 nan 0.000 0.528 163 V N 5.078 124.982 119.914 -0.018 0.000 2.379 163 V HA -0.052 4.068 4.120 0.001 0.000 0.245 163 V C -0.875 175.221 176.094 0.003 0.000 1.044 163 V CA 1.194 63.487 62.300 -0.012 0.000 1.036 163 V CB -0.967 30.843 31.823 -0.022 0.000 0.664 163 V HN 0.468 nan 8.190 nan 0.000 0.453 164 P HA -0.196 nan 4.420 nan 0.000 0.216 164 P C 1.766 179.084 177.300 0.029 0.000 1.153 164 P CA 1.539 64.648 63.100 0.014 0.000 0.858 164 P CB -0.061 31.641 31.700 0.004 0.000 0.789 165 R N -0.387 120.128 120.500 0.025 0.000 2.073 165 R HA -0.082 4.258 4.340 0.001 0.000 0.234 165 R C 2.372 178.720 176.300 0.080 0.000 1.134 165 R CA 2.046 58.168 56.100 0.037 0.000 0.952 165 R CB -1.287 29.021 30.300 0.014 0.000 0.850 165 R HN 0.145 nan 8.270 nan 0.000 0.433 166 G N 0.654 109.503 108.800 0.082 0.000 2.422 166 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 166 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 166 G C 1.491 176.480 174.900 0.150 0.000 1.146 166 G CA 0.644 45.841 45.100 0.161 0.000 0.769 166 G HN 0.352 nan 8.290 nan 0.000 0.547 167 R N 0.509 121.049 120.500 0.066 0.000 2.081 167 R HA -0.068 4.272 4.340 0.001 0.000 0.235 167 R C 2.425 178.754 176.300 0.048 0.000 1.131 167 R CA 1.640 57.760 56.100 0.033 0.000 0.960 167 R CB -0.299 30.021 30.300 0.032 0.000 0.856 167 R HN 0.238 nan 8.270 nan 0.000 0.436 168 K N 0.101 120.547 120.400 0.077 0.000 2.057 168 K HA -0.214 4.106 4.320 0.001 0.000 0.206 168 K C 2.096 178.763 176.600 0.111 0.000 1.050 168 K CA 1.618 57.953 56.287 0.079 0.000 0.935 168 K CB -0.517 32.027 32.500 0.074 0.000 0.715 168 K HN 0.299 nan 8.250 nan 0.000 0.439 169 Y N 1.624 121.940 120.300 0.027 0.000 2.165 169 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 169 Y C 1.884 177.835 175.900 0.085 0.000 1.155 169 Y CA 1.509 59.637 58.100 0.047 0.000 1.164 169 Y CB -0.500 37.980 38.460 0.033 0.000 0.978 169 Y HN -0.002 nan 8.280 nan 0.000 0.513 170 L N 0.108 121.112 121.223 -0.366 0.000 2.156 170 L HA -0.134 4.206 4.340 0.001 0.000 0.208 170 L C 2.387 179.228 176.870 -0.049 0.000 1.095 170 L CA 1.461 56.068 54.840 -0.388 0.000 0.770 170 L CB -0.500 41.308 42.059 -0.419 0.000 0.914 170 L HN 0.288 nan 8.230 nan 0.000 0.439 171 E N 0.079 120.271 120.200 -0.014 0.000 2.047 171 E HA -0.215 4.135 4.350 0.001 0.000 0.191 171 E C 1.711 178.314 176.600 0.005 0.000 0.987 171 E CA 1.216 57.631 56.400 0.024 0.000 0.799 171 E CB -0.046 29.672 29.700 0.029 0.000 0.752 171 E HN 0.417 nan 8.360 nan 0.000 0.449 172 D N 0.929 121.339 120.400 0.016 0.000 2.133 172 D HA -0.163 4.477 4.640 0.001 0.000 0.195 172 D C 1.847 178.154 176.300 0.012 0.000 0.997 172 D CA 0.767 54.795 54.000 0.048 0.000 0.840 172 D CB -0.163 40.707 40.800 0.118 0.000 0.947 172 D HN 0.128 nan 8.370 nan 0.000 0.452 173 L N -0.639 120.550 121.223 -0.056 0.000 2.551 173 L HA -0.003 4.338 4.340 0.001 0.000 0.228 173 L C 1.328 178.059 176.870 -0.230 0.000 1.153 173 L CA 0.890 55.605 54.840 -0.208 0.000 0.851 173 L CB -0.054 41.907 42.059 -0.163 0.000 0.959 173 L HN 0.258 nan 8.230 nan 0.000 0.451 174 G N -1.271 107.439 108.800 -0.151 0.000 2.184 174 G HA2 -0.269 3.691 3.960 0.001 0.000 0.206 174 G HA3 -0.269 3.691 3.960 0.001 0.000 0.206 174 G C 0.155 174.871 174.900 -0.308 0.000 0.995 174 G CA -0.442 44.517 45.100 -0.235 0.000 0.651 174 G HN 0.171 nan 8.290 nan 0.000 0.511 175 F N 1.964 121.779 119.950 -0.226 0.000 2.529 175 F HA 0.512 5.040 4.527 0.001 0.000 0.365 175 F C 1.460 177.150 175.800 -0.184 0.000 1.102 175 F CA 0.075 57.938 58.000 -0.227 0.000 1.271 175 F CB 0.598 39.487 39.000 -0.184 0.000 1.120 175 F HN -0.090 nan 8.300 nan 0.000 0.579 176 R N 2.210 122.669 120.500 -0.069 0.000 2.338 176 R HA 0.464 4.804 4.340 0.001 0.000 0.317 176 R C -1.191 175.196 176.300 0.145 0.000 0.968 176 R CA -0.977 55.127 56.100 0.006 0.000 0.849 176 R CB 1.828 32.102 30.300 -0.044 0.000 1.128 176 R HN 0.359 nan 8.270 nan 0.000 0.448 177 V N 3.246 123.244 119.914 0.141 0.000 2.521 177 V HA -0.007 4.113 4.120 0.001 0.000 0.286 177 V C 1.461 177.669 176.094 0.191 0.000 1.034 177 V CA 0.518 62.919 62.300 0.169 0.000 1.045 177 V CB 1.149 33.053 31.823 0.134 0.000 0.974 177 V HN 0.984 nan 8.190 nan 0.000 0.480 178 T N 1.405 116.091 114.554 0.220 0.000 3.056 178 T HA 0.300 4.651 4.350 0.001 0.000 0.241 178 T C 0.377 175.176 174.700 0.164 0.000 1.006 178 T CA -0.106 62.104 62.100 0.184 0.000 1.115 178 T CB 0.428 69.387 68.868 0.152 0.000 0.939 178 T HN 0.629 nan 8.240 nan 0.000 0.462 179 E N 1.373 121.682 120.200 0.182 0.000 2.393 179 E HA 0.558 4.908 4.350 0.001 0.000 0.273 179 E C -1.708 175.083 176.600 0.317 0.000 0.918 179 E CA -0.896 55.596 56.400 0.153 0.000 0.773 179 E CB 2.155 31.810 29.700 -0.076 0.000 1.275 179 E HN 0.486 nan 8.360 nan 0.000 0.451 180 D N -0.024 120.565 120.400 0.315 0.000 2.596 180 D HA 0.471 5.112 4.640 0.001 0.000 0.262 180 D C -0.959 175.583 176.300 0.402 0.000 1.210 180 D CA -0.640 53.612 54.000 0.420 0.000 0.873 180 D CB 0.835 41.814 40.800 0.300 0.000 1.408 180 D HN 0.340 nan 8.370 nan 0.000 0.441 181 I N 0.260 121.084 120.570 0.423 0.000 2.436 181 I HA 0.345 4.515 4.170 0.001 0.000 0.289 181 I C -0.272 176.073 176.117 0.380 0.000 1.010 181 I CA -0.432 61.092 61.300 0.374 0.000 1.098 181 I CB 1.630 39.834 38.000 0.340 0.000 1.266 181 I HN 0.183 nan 8.210 nan 0.000 0.434 182 Q N 3.972 123.983 119.800 0.351 0.000 2.544 182 Q HA 0.416 4.756 4.340 0.001 0.000 0.291 182 Q C -1.643 174.576 176.000 0.365 0.000 1.068 182 Q CA -1.023 54.987 55.803 0.345 0.000 0.785 182 Q CB 3.053 31.923 28.738 0.221 0.000 1.481 182 Q HN 0.667 nan 8.270 nan 0.000 0.430 183 D N -1.136 119.497 120.400 0.388 0.000 2.506 183 D HA 0.108 4.748 4.640 0.001 0.000 0.254 183 D C 0.095 176.541 176.300 0.244 0.000 1.089 183 D CA -0.534 53.671 54.000 0.341 0.000 1.050 183 D CB 0.455 41.509 40.800 0.424 0.000 1.221 183 D HN 0.531 nan 8.370 nan 0.000 0.589 184 D N -1.511 119.027 120.400 0.230 0.000 2.363 184 D HA -0.090 4.550 4.640 0.001 0.000 0.226 184 D C 0.251 176.624 176.300 0.123 0.000 1.020 184 D CA 0.458 54.551 54.000 0.155 0.000 0.892 184 D CB -0.274 40.607 40.800 0.135 0.000 0.900 184 D HN 0.605 nan 8.370 nan 0.000 0.531 185 E N -0.645 119.638 120.200 0.138 0.000 2.558 185 E HA 0.360 4.710 4.350 0.001 0.000 0.205 185 E C 0.896 177.541 176.600 0.075 0.000 1.006 185 E CA 0.072 56.532 56.400 0.101 0.000 0.961 185 E CB 0.591 30.359 29.700 0.115 0.000 1.044 185 E HN 0.346 nan 8.360 nan 0.000 0.465 186 G N 1.179 110.024 108.800 0.074 0.000 2.194 186 G HA2 -0.246 3.715 3.960 0.001 0.000 0.236 186 G HA3 -0.246 3.715 3.960 0.001 0.000 0.236 186 G C 0.516 175.419 174.900 0.004 0.000 0.987 186 G CA 0.223 45.347 45.100 0.040 0.000 0.635 186 G HN 0.256 nan 8.290 nan 0.000 0.520 187 T N 2.209 116.753 114.554 -0.017 0.000 2.771 187 T HA 0.548 4.898 4.350 0.001 0.000 0.291 187 T C 0.189 174.748 174.700 -0.236 0.000 0.954 187 T CA 0.476 62.456 62.100 -0.201 0.000 1.045 187 T CB 1.516 70.162 68.868 -0.370 0.000 0.917 187 T HN 0.186 nan 8.240 nan 0.000 0.484 188 T N 3.850 118.261 114.554 -0.238 0.000 2.749 188 T HA 0.299 4.650 4.350 0.001 0.000 0.287 188 T C 0.155 174.717 174.700 -0.230 0.000 0.970 188 T CA -0.397 61.636 62.100 -0.112 0.000 0.980 188 T CB 0.532 69.391 68.868 -0.015 0.000 0.924 188 T HN 0.567 nan 8.240 nan 0.000 0.456 189 Y N 1.442 121.783 120.300 0.069 0.000 2.507 189 Y HA 0.580 5.131 4.550 0.000 0.000 0.263 189 Y C 1.188 177.118 175.900 0.049 0.000 1.093 189 Y CA -0.318 57.814 58.100 0.054 0.000 1.285 189 Y CB 0.650 39.141 38.460 0.052 0.000 1.115 189 Y HN 0.745 nan 8.280 nan 0.000 0.533 190 A N -0.132 122.812 122.820 0.207 0.000 2.599 190 A HA 0.840 5.160 4.320 0.001 0.000 0.294 190 A C -1.652 175.977 177.584 0.073 0.000 1.055 190 A CA -0.218 51.840 52.037 0.035 0.000 0.683 190 A CB 0.522 19.517 19.000 -0.008 0.000 1.278 190 A HN 0.144 nan 8.150 nan 0.000 0.412 191 A N 0.886 123.604 122.820 -0.171 0.000 2.486 191 A HA 0.775 5.095 4.320 0.001 0.000 0.300 191 A C -1.467 176.017 177.584 -0.168 0.000 1.048 191 A CA -0.348 51.715 52.037 0.044 0.000 0.696 191 A CB 1.070 20.097 19.000 0.045 0.000 1.278 191 A HN 0.929 nan 8.150 nan 0.000 0.405 192 W N 2.904 124.169 121.300 -0.058 0.000 2.632 192 W HA 0.623 5.283 4.660 0.000 0.000 0.328 192 W C -0.482 176.035 176.519 -0.003 0.000 1.044 192 W CA -0.546 56.729 57.345 -0.117 0.000 1.225 192 W CB 2.068 31.362 29.460 -0.275 0.000 1.396 192 W HN 0.777 nan 8.180 nan 0.000 0.499 193 M N 2.240 121.973 119.600 0.222 0.000 2.470 193 M HA 0.457 4.938 4.480 0.001 0.000 0.285 193 M C -1.600 174.938 176.300 0.397 0.000 1.213 193 M CA -0.747 54.706 55.300 0.254 0.000 0.901 193 M CB 2.245 34.918 32.600 0.122 0.000 1.718 193 M HN 0.578 nan 8.290 nan 0.000 0.469 194 H N 0.212 119.457 119.070 0.291 0.000 2.865 194 H HA 0.747 5.303 4.556 0.000 0.000 0.372 194 H C -0.619 174.742 175.328 0.054 0.000 1.173 194 H CA -0.762 55.413 56.048 0.212 0.000 1.147 194 H CB 1.978 31.797 29.762 0.096 0.000 1.805 194 H HN 0.678 nan 8.280 nan 0.000 0.553 195 R N 1.068 121.453 120.500 -0.190 0.000 2.243 195 R HA 0.044 4.384 4.340 0.001 0.000 0.193 195 R C 1.328 177.651 176.300 0.038 0.000 0.933 195 R CA 0.942 56.848 56.100 -0.323 0.000 1.105 195 R CB -0.089 29.965 30.300 -0.411 0.000 1.169 195 R HN 0.794 nan 8.270 nan 0.000 0.599 196 K N 0.121 120.624 120.400 0.171 0.000 2.487 196 K HA 0.111 4.431 4.320 0.001 0.000 0.192 196 K C 0.626 177.318 176.600 0.153 0.000 1.027 196 K CA 1.010 57.379 56.287 0.137 0.000 1.054 196 K CB 0.387 32.933 32.500 0.078 0.000 0.824 196 K HN 0.174 nan 8.250 nan 0.000 0.510 197 G N 1.341 110.250 108.800 0.182 0.000 2.131 197 G HA2 -0.272 3.689 3.960 0.001 0.000 0.223 197 G HA3 -0.272 3.689 3.960 0.001 0.000 0.223 197 G C 0.153 174.924 174.900 -0.215 0.000 0.990 197 G CA 0.334 45.324 45.100 -0.184 0.000 0.671 197 G HN 0.625 nan 8.290 nan 0.000 0.521 198 T N -3.803 110.667 114.554 -0.139 0.000 2.876 198 T HA 0.678 5.028 4.350 0.001 0.000 0.277 198 T C 1.447 176.028 174.700 -0.197 0.000 0.997 198 T CA 0.264 62.298 62.100 -0.110 0.000 0.966 198 T CB 1.594 70.484 68.868 0.037 0.000 1.312 198 T HN 0.470 nan 8.240 nan 0.000 0.598 199 V N 1.442 121.279 119.914 -0.128 0.000 2.427 199 V HA 0.074 4.195 4.120 0.001 0.000 0.248 199 V C 0.940 177.168 176.094 0.223 0.000 1.051 199 V CA 1.787 64.015 62.300 -0.119 0.000 1.048 199 V CB -1.255 30.429 31.823 -0.232 0.000 0.666 199 V HN 1.063 nan 8.190 nan 0.000 0.456 200 H N -3.024 116.060 119.070 0.023 0.000 3.037 200 H HA 0.428 4.984 4.556 0.000 0.000 0.355 200 H C -0.473 174.902 175.328 0.080 0.000 1.263 200 H CA -1.279 54.825 56.048 0.093 0.000 1.129 200 H CB 1.020 30.818 29.762 0.061 0.000 1.861 200 H HN -0.061 nan 8.280 nan 0.000 0.546 201 D N -0.142 120.377 120.400 0.199 0.000 2.422 201 D HA 0.049 4.689 4.640 0.001 0.000 0.218 201 D C 0.201 176.549 176.300 0.079 0.000 1.047 201 D CA 0.776 54.836 54.000 0.099 0.000 0.885 201 D CB 1.443 42.429 40.800 0.311 0.000 1.035 201 D HN 0.484 nan 8.370 nan 0.000 0.502 202 T N -0.675 113.968 114.554 0.148 0.000 2.778 202 T HA 0.670 5.020 4.350 0.001 0.000 0.293 202 T C -1.865 172.834 174.700 -0.001 0.000 1.144 202 T CA -0.499 61.637 62.100 0.061 0.000 1.010 202 T CB 2.098 71.014 68.868 0.081 0.000 1.325 202 T HN 0.011 nan 8.240 nan 0.000 0.515 203 A N 1.035 123.768 122.820 -0.146 0.000 2.612 203 A HA 0.764 5.084 4.320 0.001 0.000 0.293 203 A C -2.021 175.337 177.584 -0.376 0.000 1.075 203 A CA -0.668 51.147 52.037 -0.371 0.000 0.680 203 A CB 1.123 19.665 19.000 -0.763 0.000 1.279 203 A HN 0.749 nan 8.150 nan 0.000 0.411 204 L N 1.283 122.265 121.223 -0.401 0.000 2.313 204 L HA 0.573 4.913 4.340 0.001 0.000 0.283 204 L C -0.398 176.287 176.870 -0.308 0.000 1.013 204 L CA -0.416 54.252 54.840 -0.285 0.000 0.816 204 L CB 2.020 43.977 42.059 -0.171 0.000 1.236 204 L HN 0.713 nan 8.230 nan 0.000 0.419 205 T N 1.727 116.146 114.554 -0.225 0.000 2.772 205 T HA 0.337 4.687 4.350 0.001 0.000 0.288 205 T C 0.520 175.199 174.700 -0.034 0.000 0.994 205 T CA -0.544 61.463 62.100 -0.154 0.000 0.951 205 T CB 1.510 70.238 68.868 -0.232 0.000 0.933 205 T HN 0.743 nan 8.240 nan 0.000 0.447 206 G N 1.942 110.756 108.800 0.023 0.000 2.272 206 G HA2 0.479 4.439 3.960 0.001 0.000 0.247 206 G HA3 0.479 4.439 3.960 0.001 0.000 0.247 206 G C 0.344 175.287 174.900 0.071 0.000 1.272 206 G CA 0.178 45.306 45.100 0.047 0.000 0.921 206 G HN 1.028 nan 8.290 nan 0.000 0.495 207 G N 1.858 110.689 108.800 0.052 0.000 2.320 207 G HA2 0.310 4.270 3.960 0.001 0.000 0.296 207 G HA3 0.310 4.270 3.960 0.001 0.000 0.296 207 G C -0.887 174.033 174.900 0.034 0.000 1.306 207 G CA -1.148 43.985 45.100 0.055 0.000 0.836 207 G HN 0.627 nan 8.290 nan 0.000 0.517 208 N N 0.313 119.028 118.700 0.024 0.000 2.411 208 N HA 0.498 5.238 4.740 0.001 0.000 0.261 208 N C 0.487 175.995 175.510 -0.003 0.000 1.248 208 N CA 1.196 54.248 53.050 0.003 0.000 0.885 208 N CB 1.317 39.802 38.487 -0.004 0.000 1.062 208 N HN 1.148 nan 8.380 nan 0.000 0.471 209 G N 1.269 110.056 108.800 -0.023 0.000 2.608 209 G HA2 0.447 4.407 3.960 0.001 0.000 0.291 209 G HA3 0.447 4.407 3.960 0.001 0.000 0.291 209 G C -3.209 171.615 174.900 -0.127 0.000 1.425 209 G CA -0.928 44.144 45.100 -0.046 0.000 0.787 209 G HN 0.263 nan 8.290 nan 0.000 0.484 210 P HA 0.316 nan 4.420 nan 0.000 0.271 210 P C -0.665 176.447 177.300 -0.313 0.000 1.233 210 P CA 0.132 62.908 63.100 -0.540 0.000 0.764 210 P CB 0.895 31.878 31.700 -1.196 0.000 0.825 211 R N 2.011 122.476 120.500 -0.058 0.000 2.795 211 R HA 0.518 4.859 4.340 0.001 0.000 0.275 211 R C -0.720 175.700 176.300 0.200 0.000 0.981 211 R CA -1.318 54.791 56.100 0.015 0.000 0.917 211 R CB 1.776 32.072 30.300 -0.008 0.000 1.202 211 R HN 0.328 nan 8.270 nan 0.000 0.469 212 L N 3.105 124.411 121.223 0.139 0.000 2.281 212 L HA 0.163 4.503 4.340 0.001 0.000 0.285 212 L C 1.190 178.078 176.870 0.029 0.000 1.074 212 L CA 0.341 55.250 54.840 0.115 0.000 0.817 212 L CB 0.473 42.551 42.059 0.031 0.000 1.168 212 L HN 0.631 nan 8.230 nan 0.000 0.434 213 H N 5.166 124.179 119.070 -0.094 0.000 2.307 213 H HA 0.041 4.597 4.556 0.000 0.000 0.303 213 H C -0.336 174.981 175.328 -0.017 0.000 1.073 213 H CA 1.704 57.661 56.048 -0.152 0.000 1.338 213 H CB 0.402 29.997 29.762 -0.278 0.000 1.389 213 H HN 0.809 nan 8.280 nan 0.000 0.503 214 H N -3.116 116.040 119.070 0.143 0.000 2.950 214 H HA 0.330 4.886 4.556 0.000 0.000 0.307 214 H C -1.660 173.754 175.328 0.142 0.000 1.403 214 H CA -0.736 55.409 56.048 0.161 0.000 1.145 214 H CB 0.726 30.678 29.762 0.317 0.000 1.844 214 H HN -0.062 nan 8.280 nan 0.000 0.515 215 V N 0.654 120.717 119.914 0.249 0.000 2.555 215 V HA 0.711 4.831 4.120 0.001 0.000 0.302 215 V C 0.239 176.338 176.094 0.009 0.000 1.038 215 V CA -0.356 61.996 62.300 0.086 0.000 0.887 215 V CB 1.127 32.990 31.823 0.068 0.000 0.991 215 V HN 0.999 nan 8.190 nan 0.000 0.434 216 A N 4.185 126.767 122.820 -0.397 0.000 2.342 216 A HA 0.925 5.245 4.320 0.001 0.000 0.323 216 A C -1.199 176.038 177.584 -0.579 0.000 1.125 216 A CA -0.346 51.418 52.037 -0.455 0.000 0.785 216 A CB 0.788 19.145 19.000 -1.071 0.000 1.221 216 A HN 0.609 nan 8.150 nan 0.000 0.463 217 F N 0.816 120.729 119.950 -0.062 0.000 2.538 217 F HA 0.542 5.070 4.527 0.000 0.000 0.325 217 F C 0.848 176.683 175.800 0.058 0.000 1.066 217 F CA -0.188 57.803 58.000 -0.015 0.000 0.946 217 F CB 2.451 41.466 39.000 0.025 0.000 1.199 217 F HN 0.490 nan 8.300 nan 0.000 0.473 218 S N 0.214 116.066 115.700 0.255 0.000 2.616 218 S HA 0.611 5.082 4.470 0.001 0.000 0.277 218 S C -0.044 174.635 174.600 0.132 0.000 1.234 218 S CA -0.794 57.543 58.200 0.228 0.000 1.028 218 S CB 1.363 64.683 63.200 0.200 0.000 0.988 218 S HN 0.699 nan 8.310 nan 0.000 0.522 219 T N -1.413 113.193 114.554 0.087 0.000 2.927 219 T HA 0.480 4.830 4.350 0.001 0.000 0.286 219 T C 0.508 175.201 174.700 -0.013 0.000 1.040 219 T CA -0.645 61.448 62.100 -0.012 0.000 1.010 219 T CB 0.670 69.533 68.868 -0.008 0.000 1.177 219 T HN 0.595 nan 8.240 nan 0.000 0.546 220 H N -0.165 118.958 119.070 0.089 0.000 2.363 220 H HA 0.238 4.794 4.556 0.000 0.000 0.301 220 H C 0.722 176.048 175.328 -0.004 0.000 1.074 220 H CA 1.042 57.141 56.048 0.085 0.000 1.354 220 H CB 0.337 30.181 29.762 0.137 0.000 1.397 220 H HN 0.570 nan 8.280 nan 0.000 0.516 221 E N -0.557 119.647 120.200 0.008 0.000 2.392 221 E HA 0.186 4.537 4.350 0.001 0.000 0.269 221 E C 0.093 176.521 176.600 -0.286 0.000 0.924 221 E CA -0.618 55.675 56.400 -0.177 0.000 0.784 221 E CB 2.099 31.618 29.700 -0.302 0.000 1.292 221 E HN 0.117 nan 8.360 nan 0.000 0.447 222 K N 0.288 120.499 120.400 -0.315 0.000 2.148 222 K HA -0.155 4.166 4.320 0.001 0.000 0.204 222 K C 1.877 178.294 176.600 -0.305 0.000 1.050 222 K CA 1.524 57.508 56.287 -0.505 0.000 0.942 222 K CB -0.283 31.627 32.500 -0.984 0.000 0.724 222 K HN 0.517 nan 8.250 nan 0.000 0.446 223 H N 0.379 119.368 119.070 -0.135 0.000 2.456 223 H HA -0.027 4.529 4.556 0.000 0.000 0.296 223 H C 1.185 176.513 175.328 -0.001 0.000 1.079 223 H CA 1.747 57.765 56.048 -0.051 0.000 1.322 223 H CB -0.525 29.218 29.762 -0.031 0.000 1.388 223 H HN 0.232 nan 8.280 nan 0.000 0.538 224 N N 0.320 118.870 118.700 -0.250 0.000 2.216 224 N HA -0.006 4.735 4.740 0.001 0.000 0.183 224 N C 1.528 177.032 175.510 -0.011 0.000 1.017 224 N CA 1.427 54.425 53.050 -0.086 0.000 0.861 224 N CB 0.008 38.407 38.487 -0.147 0.000 0.986 224 N HN 0.349 nan 8.380 nan 0.000 0.428 225 I N 0.528 121.115 120.570 0.029 0.000 2.315 225 I HA -0.175 3.996 4.170 0.001 0.000 0.248 225 I C 1.538 177.723 176.117 0.113 0.000 1.117 225 I CA 0.587 61.947 61.300 0.101 0.000 1.404 225 I CB -0.125 38.020 38.000 0.242 0.000 1.071 225 I HN 0.147 nan 8.210 nan 0.000 0.419 226 I N 0.779 121.435 120.570 0.144 0.000 2.226 226 I HA -0.298 3.872 4.170 0.001 0.000 0.245 226 I C 2.621 178.781 176.117 0.072 0.000 1.100 226 I CA 1.630 63.007 61.300 0.128 0.000 1.374 226 I CB -1.284 36.793 38.000 0.129 0.000 1.057 226 I HN 0.347 nan 8.210 nan 0.000 0.413 227 Q N 1.443 121.281 119.800 0.063 0.000 2.124 227 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 227 Q C 2.106 178.106 176.000 -0.001 0.000 0.977 227 Q CA 1.696 57.517 55.803 0.031 0.000 0.850 227 Q CB -0.403 28.355 28.738 0.034 0.000 0.901 227 Q HN 0.545 nan 8.270 nan 0.000 0.429 228 I N -0.353 120.210 120.570 -0.011 0.000 2.179 228 I HA -0.369 3.801 4.170 0.001 0.000 0.242 228 I C 2.275 178.378 176.117 -0.024 0.000 1.088 228 I CA 1.024 62.299 61.300 -0.041 0.000 1.357 228 I CB -0.586 37.385 38.000 -0.048 0.000 1.051 228 I HN 0.334 nan 8.210 nan 0.000 0.409 229 C N 0.876 120.178 119.300 0.003 0.000 2.398 229 C HA -0.205 4.255 4.460 0.001 0.000 0.276 229 C C 2.499 177.494 174.990 0.009 0.000 1.222 229 C CA 0.948 59.973 59.018 0.012 0.000 1.746 229 C CB -1.103 26.653 27.740 0.026 0.000 2.039 229 C HN 0.539 nan 8.230 nan 0.000 0.470 230 D N 0.427 120.834 120.400 0.011 0.000 2.097 230 D HA -0.142 4.499 4.640 0.001 0.000 0.195 230 D C 2.123 178.420 176.300 -0.005 0.000 0.989 230 D CA 1.226 55.231 54.000 0.008 0.000 0.827 230 D CB -0.526 40.282 40.800 0.012 0.000 0.966 230 D HN 0.551 nan 8.370 nan 0.000 0.456 231 K N 0.108 120.498 120.400 -0.016 0.000 2.097 231 K HA -0.061 4.260 4.320 0.001 0.000 0.206 231 K C 2.138 178.722 176.600 -0.027 0.000 1.049 231 K CA 0.836 57.105 56.287 -0.030 0.000 0.933 231 K CB -0.004 32.464 32.500 -0.054 0.000 0.717 231 K HN 0.061 nan 8.250 nan 0.000 0.442 232 M N -0.412 119.175 119.600 -0.022 0.000 2.254 232 M HA -0.028 4.452 4.480 0.001 0.000 0.265 232 M C 2.140 178.441 176.300 0.002 0.000 1.066 232 M CA 1.366 56.660 55.300 -0.009 0.000 1.123 232 M CB -0.132 32.470 32.600 0.003 0.000 1.388 232 M HN 0.350 nan 8.290 nan 0.000 0.425 233 G N 0.321 109.122 108.800 0.003 0.000 2.433 233 G HA2 -0.163 3.797 3.960 0.001 0.000 0.216 233 G HA3 -0.163 3.797 3.960 0.001 0.000 0.216 233 G C 1.643 176.544 174.900 0.001 0.000 1.186 233 G CA 0.959 46.062 45.100 0.005 0.000 0.779 233 G HN 0.516 nan 8.290 nan 0.000 0.543 234 A N 0.493 123.311 122.820 -0.003 0.000 1.940 234 A HA 0.090 4.411 4.320 0.001 0.000 0.219 234 A C 2.298 179.879 177.584 -0.006 0.000 1.176 234 A CA 1.197 53.231 52.037 -0.005 0.000 0.631 234 A CB -0.376 18.619 19.000 -0.009 0.000 0.814 234 A HN 0.360 nan 8.150 nan 0.000 0.446 235 L N -1.616 119.603 121.223 -0.007 0.000 2.599 235 L HA 0.056 4.397 4.340 0.001 0.000 0.230 235 L C 0.491 177.362 176.870 0.002 0.000 1.141 235 L CA -0.160 54.677 54.840 -0.005 0.000 0.877 235 L CB -0.121 41.933 42.059 -0.008 0.000 1.009 235 L HN 0.294 nan 8.230 nan 0.000 0.447 236 R N 0.955 121.457 120.500 0.003 0.000 3.422 236 R HA -0.174 4.167 4.340 0.001 0.000 0.267 236 R C 0.334 176.640 176.300 0.009 0.000 1.074 236 R CA 1.016 57.119 56.100 0.006 0.000 0.718 236 R CB -2.269 28.033 30.300 0.003 0.000 1.157 236 R HN 0.609 nan 8.270 nan 0.000 0.440 237 I N -3.018 117.561 120.570 0.015 0.000 3.491 237 I HA 0.162 4.333 4.170 0.001 0.000 0.332 237 I C 1.448 177.583 176.117 0.031 0.000 1.565 237 I CA 0.095 61.410 61.300 0.025 0.000 1.050 237 I CB 0.920 38.946 38.000 0.044 0.000 1.348 237 I HN 0.028 nan 8.210 nan 0.000 0.506 238 S N 0.840 116.553 115.700 0.021 0.000 2.440 238 S HA -0.241 4.229 4.470 0.001 0.000 0.238 238 S C 1.508 176.122 174.600 0.023 0.000 1.010 238 S CA 1.493 59.706 58.200 0.023 0.000 0.972 238 S CB -0.631 62.578 63.200 0.016 0.000 0.774 238 S HN 0.746 nan 8.310 nan 0.000 0.501 239 D N 1.090 121.500 120.400 0.016 0.000 2.350 239 D HA -0.103 4.537 4.640 0.001 0.000 0.216 239 D C 1.471 177.780 176.300 0.015 0.000 0.968 239 D CA 0.367 54.373 54.000 0.010 0.000 0.894 239 D CB -0.321 40.479 40.800 0.000 0.000 0.909 239 D HN 0.295 nan 8.370 nan 0.000 0.520 240 R N 0.267 120.786 120.500 0.032 0.000 2.317 240 R HA 0.304 4.645 4.340 0.001 0.000 0.208 240 R C 0.526 176.875 176.300 0.082 0.000 0.914 240 R CA -0.299 55.828 56.100 0.046 0.000 1.060 240 R CB -0.025 30.316 30.300 0.068 0.000 1.015 240 R HN 0.320 nan 8.270 nan 0.000 0.498 241 I N 1.496 122.108 120.570 0.070 0.000 2.322 241 I HA 0.033 4.203 4.170 0.001 0.000 0.292 241 I C 1.672 177.839 176.117 0.084 0.000 1.060 241 I CA 0.011 61.361 61.300 0.083 0.000 1.309 241 I CB 1.183 39.218 38.000 0.058 0.000 1.415 241 I HN 0.111 nan 8.210 nan 0.000 0.492 242 E N 7.064 127.342 120.200 0.130 0.000 2.060 242 E HA 0.016 4.366 4.350 0.001 0.000 0.189 242 E C 0.696 177.375 176.600 0.132 0.000 0.974 242 E CA 0.472 56.948 56.400 0.126 0.000 0.808 242 E CB 0.591 30.389 29.700 0.163 0.000 0.768 242 E HN 0.606 nan 8.360 nan 0.000 0.453 243 R N -1.099 119.523 120.500 0.203 0.000 2.563 243 R HA 0.433 4.773 4.340 0.001 0.000 0.262 243 R C -0.939 175.495 176.300 0.223 0.000 1.128 243 R CA 0.269 56.484 56.100 0.192 0.000 0.969 243 R CB 1.484 31.908 30.300 0.206 0.000 1.251 243 R HN 0.279 nan 8.270 nan 0.000 0.442 244 G N 3.062 111.904 108.800 0.069 0.000 2.373 244 G HA2 -0.041 3.920 3.960 0.001 0.000 0.634 244 G HA3 -0.041 3.920 3.960 0.001 0.000 0.634 244 G C -2.881 171.935 174.900 -0.139 0.000 1.267 244 G CA -0.600 44.409 45.100 -0.152 0.000 1.008 244 G HN 0.587 nan 8.290 nan 0.000 0.497 245 P HA 0.647 nan 4.420 nan 0.000 0.276 245 P C 0.382 177.131 177.300 -0.919 0.000 1.261 245 P CA 0.645 63.371 63.100 -0.623 0.000 0.800 245 P CB 1.582 33.048 31.700 -0.390 0.000 1.066 246 G N -0.213 107.480 108.800 -1.844 0.000 2.548 246 G HA2 0.501 4.461 3.960 0.001 0.000 0.301 246 G HA3 0.501 4.461 3.960 0.001 0.000 0.301 246 G C -1.714 171.988 174.900 -1.996 0.000 1.349 246 G CA -0.806 43.186 45.100 -1.846 0.000 0.792 246 G HN 0.621 nan 8.290 nan 0.000 0.481 247 R N 0.175 119.632 120.500 -1.738 0.000 2.338 247 R HA 0.517 4.857 4.340 0.001 0.000 0.317 247 R C -0.434 175.663 176.300 -0.339 0.000 0.968 247 R CA -0.604 55.011 56.100 -0.808 0.000 0.849 247 R CB 0.144 30.063 30.300 -0.636 0.000 1.128 247 R HN 0.551 nan 8.270 nan 0.000 0.448 248 H N 2.267 121.283 119.070 -0.090 0.000 2.790 248 H HA 0.122 4.678 4.556 0.000 0.000 0.358 248 H C 1.032 176.161 175.328 -0.331 0.000 1.103 248 H CA 0.954 56.849 56.048 -0.255 0.000 1.426 248 H CB 1.557 31.144 29.762 -0.293 0.000 1.424 248 H HN 0.901 nan 8.280 nan 0.000 0.599 249 G N 2.278 110.896 108.800 -0.303 0.000 2.551 249 G HA2 -0.105 3.856 3.960 0.001 0.000 0.214 249 G HA3 -0.105 3.856 3.960 0.001 0.000 0.214 249 G C 0.212 174.722 174.900 -0.649 0.000 1.250 249 G CA 0.025 44.780 45.100 -0.576 0.000 0.825 249 G HN 0.465 nan 8.290 nan 0.000 0.549 250 V N 2.029 121.293 119.914 -1.082 0.000 2.509 250 V HA 0.254 4.374 4.120 0.001 0.000 0.297 250 V C 1.416 177.121 176.094 -0.648 0.000 1.014 250 V CA 1.672 63.408 62.300 -0.939 0.000 1.127 250 V CB 0.403 31.336 31.823 -1.483 0.000 0.925 250 V HN 1.363 nan 8.190 nan 0.000 0.480 251 S N 3.566 119.065 115.700 -0.334 0.000 1.762 251 S HA -0.295 4.175 4.470 0.001 0.000 0.244 251 S C 1.013 175.628 174.600 0.024 0.000 0.965 251 S CA 1.387 59.488 58.200 -0.166 0.000 1.348 251 S CB -1.745 61.331 63.200 -0.208 0.000 1.653 251 S HN 1.907 nan 8.310 nan 0.000 0.536 252 N N 1.022 119.695 118.700 -0.046 0.000 2.778 252 N HA -0.166 4.574 4.740 0.001 0.000 0.249 252 N C -0.029 175.448 175.510 -0.054 0.000 1.069 252 N CA 2.147 55.151 53.050 -0.077 0.000 0.831 252 N CB -1.656 36.827 38.487 -0.007 0.000 1.142 252 N HN 1.913 nan 8.380 nan 0.000 0.573 253 A N -0.190 122.595 122.820 -0.059 0.000 2.316 253 A HA 0.520 4.840 4.320 0.001 0.000 0.284 253 A C 0.044 177.584 177.584 -0.074 0.000 1.115 253 A CA -0.397 51.524 52.037 -0.193 0.000 0.812 253 A CB 0.156 18.716 19.000 -0.733 0.000 1.064 253 A HN 0.314 nan 8.150 nan 0.000 0.489 254 F N 2.197 122.024 119.950 -0.206 0.000 2.429 254 F HA 0.495 5.022 4.527 0.001 0.000 0.348 254 F C -0.035 175.655 175.800 -0.183 0.000 1.109 254 F CA 0.608 58.484 58.000 -0.206 0.000 1.232 254 F CB 0.459 39.383 39.000 -0.127 0.000 1.157 254 F HN 0.602 nan 8.300 nan 0.000 0.564 255 Y N 4.425 124.283 120.300 -0.736 0.000 2.625 255 Y HA 0.764 5.314 4.550 0.000 0.000 0.338 255 Y C -2.309 173.246 175.900 -0.574 0.000 1.123 255 Y CA -1.830 55.933 58.100 -0.562 0.000 1.046 255 Y CB 1.234 39.206 38.460 -0.812 0.000 1.299 255 Y HN 0.678 nan 8.280 nan 0.000 0.464 256 L N 1.955 123.012 121.223 -0.276 0.000 2.505 256 L HA 0.635 4.975 4.340 0.001 0.000 0.259 256 L C -2.382 174.331 176.870 -0.260 0.000 0.952 256 L CA -0.941 53.760 54.840 -0.232 0.000 0.840 256 L CB 2.141 44.125 42.059 -0.126 0.000 1.358 256 L HN 0.707 nan 8.230 nan 0.000 0.409 257 Y N 5.158 125.571 120.300 0.189 0.000 2.341 257 Y HA 0.749 5.299 4.550 0.001 0.000 0.338 257 Y C 0.117 176.110 175.900 0.155 0.000 0.965 257 Y CA -0.637 57.583 58.100 0.199 0.000 1.108 257 Y CB 1.573 40.205 38.460 0.287 0.000 1.180 257 Y HN 0.583 nan 8.280 nan 0.000 0.458 258 I N 0.733 121.483 120.570 0.300 0.000 2.934 258 I HA 0.717 4.888 4.170 0.001 0.000 0.306 258 I C -1.636 174.616 176.117 0.225 0.000 1.110 258 I CA -1.342 60.103 61.300 0.242 0.000 1.019 258 I CB 2.543 40.686 38.000 0.238 0.000 1.227 258 I HN 0.391 nan 8.210 nan 0.000 0.434 259 L N 3.699 124.994 121.223 0.119 0.000 2.305 259 L HA 0.430 4.770 4.340 0.001 0.000 0.284 259 L C -0.443 176.207 176.870 -0.367 0.000 1.013 259 L CA -0.718 54.096 54.840 -0.043 0.000 0.819 259 L CB 1.431 43.455 42.059 -0.060 0.000 1.227 259 L HN 0.712 nan 8.230 nan 0.000 0.417 260 D N 3.674 123.750 120.400 -0.540 0.000 2.414 260 D HA 0.180 4.821 4.640 0.001 0.000 0.251 260 D C -2.079 173.840 176.300 -0.635 0.000 1.252 260 D CA -1.990 51.289 54.000 -1.201 0.000 0.999 260 D CB 0.615 40.947 40.800 -0.780 0.000 1.093 260 D HN 0.128 nan 8.370 nan 0.000 0.515 261 P HA -0.054 nan 4.420 nan 0.000 0.219 261 P C 0.233 177.401 177.300 -0.220 0.000 1.146 261 P CA 1.080 64.008 63.100 -0.287 0.000 0.808 261 P CB 0.155 31.744 31.700 -0.185 0.000 0.779 262 D N -1.171 119.083 120.400 -0.243 0.000 2.342 262 D HA 0.054 4.694 4.640 0.001 0.000 0.221 262 D C 0.130 176.191 176.300 -0.399 0.000 1.101 262 D CA 0.091 53.905 54.000 -0.309 0.000 0.837 262 D CB -0.308 40.262 40.800 -0.384 0.000 0.938 262 D HN 0.029 nan 8.370 nan 0.000 0.508 263 N N 1.230 119.752 118.700 -0.298 0.000 2.741 263 N HA -0.169 4.572 4.740 0.001 0.000 0.251 263 N C -0.424 174.977 175.510 -0.181 0.000 1.112 263 N CA 0.594 53.512 53.050 -0.220 0.000 0.750 263 N CB -1.813 36.569 38.487 -0.176 0.000 1.119 263 N HN 0.477 nan 8.380 nan 0.000 0.561 264 H N 0.863 119.895 119.070 -0.062 0.000 2.803 264 H HA 0.142 4.699 4.556 0.001 0.000 0.330 264 H C 1.164 176.510 175.328 0.029 0.000 1.057 264 H CA 0.096 56.143 56.048 -0.002 0.000 1.458 264 H CB 0.754 30.558 29.762 0.069 0.000 1.470 264 H HN 0.160 nan 8.280 nan 0.000 0.560 265 R N 3.841 124.439 120.500 0.164 0.000 2.265 265 R HA 0.234 4.575 4.340 0.001 0.000 0.314 265 R C -0.710 175.778 176.300 0.312 0.000 1.053 265 R CA -0.554 55.649 56.100 0.172 0.000 0.931 265 R CB 0.254 30.580 30.300 0.044 0.000 1.024 265 R HN 0.419 nan 8.270 nan 0.000 0.457 266 I N 3.549 124.331 120.570 0.353 0.000 2.433 266 I HA 0.269 4.440 4.170 0.001 0.000 0.292 266 I C 0.002 176.325 176.117 0.344 0.000 1.001 266 I CA -0.553 60.986 61.300 0.399 0.000 1.119 266 I CB 1.595 39.877 38.000 0.469 0.000 1.289 266 I HN 0.731 nan 8.210 nan 0.000 0.438 267 E N 5.925 126.297 120.200 0.287 0.000 2.204 267 E HA 0.526 4.876 4.350 0.001 0.000 0.276 267 E C -1.223 175.459 176.600 0.137 0.000 0.974 267 E CA -0.667 55.791 56.400 0.095 0.000 0.815 267 E CB 1.509 31.227 29.700 0.030 0.000 1.119 267 E HN 0.318 nan 8.360 nan 0.000 0.393 268 I N 4.017 124.634 120.570 0.078 0.000 2.474 268 I HA 0.357 4.528 4.170 0.001 0.000 0.294 268 I C -0.865 175.374 176.117 0.204 0.000 1.005 268 I CA -0.709 60.682 61.300 0.152 0.000 1.113 268 I CB 0.879 38.934 38.000 0.092 0.000 1.289 268 I HN 0.603 nan 8.210 nan 0.000 0.436 269 Y N 3.652 124.015 120.300 0.106 0.000 2.513 269 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 269 Y C -0.705 175.292 175.900 0.161 0.000 1.055 269 Y CA -0.310 57.887 58.100 0.161 0.000 1.020 269 Y CB 2.169 40.757 38.460 0.214 0.000 1.301 269 Y HN 0.677 nan 8.280 nan 0.000 0.453 270 T N 4.566 119.080 114.554 -0.068 0.000 2.932 270 T HA 0.318 4.669 4.350 0.001 0.000 0.318 270 T C -1.441 173.187 174.700 -0.120 0.000 1.265 270 T CA -0.232 61.858 62.100 -0.016 0.000 1.036 270 T CB 1.390 70.294 68.868 0.061 0.000 1.209 270 T HN 0.813 nan 8.240 nan 0.000 0.484 271 Q N 1.370 121.158 119.800 -0.020 0.000 2.481 271 Q HA -0.145 4.196 4.340 0.001 0.000 0.283 271 Q C -0.489 175.504 176.000 -0.011 0.000 1.292 271 Q CA 1.013 56.822 55.803 0.010 0.000 0.819 271 Q CB -1.208 27.545 28.738 0.024 0.000 1.202 271 Q HN 0.866 nan 8.270 nan 0.000 0.446 272 D N -0.247 120.131 120.400 -0.037 0.000 2.376 272 D HA 0.307 4.947 4.640 0.001 0.000 0.268 272 D C 0.346 176.695 176.300 0.081 0.000 1.252 272 D CA 0.045 54.044 54.000 -0.002 0.000 1.041 272 D CB 0.217 40.993 40.800 -0.040 0.000 1.109 272 D HN 0.260 nan 8.370 nan 0.000 0.552 273 Y N -3.628 116.710 120.300 0.063 0.000 2.650 273 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 273 Y C -0.613 175.347 175.900 0.100 0.000 1.082 273 Y CA -1.987 56.160 58.100 0.078 0.000 1.171 273 Y CB 0.304 38.792 38.460 0.045 0.000 1.326 273 Y HN 0.388 nan 8.280 nan 0.000 0.513 274 Y N 1.658 122.067 120.300 0.181 0.000 2.377 274 Y HA 0.366 4.917 4.550 0.001 0.000 0.330 274 Y C 0.724 176.675 175.900 0.085 0.000 1.108 274 Y CA 0.367 58.511 58.100 0.073 0.000 1.308 274 Y CB 1.221 39.730 38.460 0.082 0.000 1.216 274 Y HN 0.855 nan 8.280 nan 0.000 0.518 275 T N 0.232 114.342 114.554 -0.741 0.000 3.144 275 T HA 0.198 4.548 4.350 0.001 0.000 0.290 275 T C 1.490 175.697 174.700 -0.822 0.000 0.966 275 T CA 0.199 61.890 62.100 -0.681 0.000 0.907 275 T CB -0.080 68.376 68.868 -0.687 0.000 1.152 275 T HN 0.726 nan 8.240 nan 0.000 0.532 276 G N 1.382 109.447 108.800 -1.225 0.000 2.509 276 G HA2 0.001 3.961 3.960 0.001 0.000 0.218 276 G HA3 0.001 3.961 3.960 0.001 0.000 0.218 276 G C 0.168 174.963 174.900 -0.175 0.000 1.124 276 G CA 0.055 44.858 45.100 -0.494 0.000 0.776 276 G HN 0.459 nan 8.290 nan 0.000 0.547 277 D N 0.503 120.780 120.400 -0.206 0.000 2.424 277 D HA 0.173 4.813 4.640 0.001 0.000 0.244 277 D C -0.910 175.403 176.300 0.023 0.000 1.134 277 D CA -1.703 52.314 54.000 0.029 0.000 0.881 277 D CB 1.648 42.511 40.800 0.105 0.000 1.191 277 D HN 0.081 nan 8.370 nan 0.000 0.445 278 P HA -0.088 nan 4.420 nan 0.000 0.223 278 P C 0.163 177.488 177.300 0.042 0.000 1.151 278 P CA 0.805 63.929 63.100 0.042 0.000 0.787 278 P CB 0.326 32.045 31.700 0.032 0.000 0.788 279 D N -1.470 118.954 120.400 0.041 0.000 2.463 279 D HA 0.015 4.656 4.640 0.001 0.000 0.224 279 D C 0.188 176.512 176.300 0.039 0.000 1.174 279 D CA -0.953 53.070 54.000 0.038 0.000 0.829 279 D CB -1.549 39.272 40.800 0.035 0.000 0.993 279 D HN -0.067 nan 8.370 nan 0.000 0.497 280 N N 2.135 120.858 118.700 0.039 0.000 2.217 280 N HA -0.005 4.736 4.740 0.001 0.000 0.268 280 N C -2.310 173.228 175.510 0.046 0.000 1.290 280 N CA -0.513 52.558 53.050 0.035 0.000 0.831 280 N CB 0.380 38.877 38.487 0.017 0.000 1.057 280 N HN -0.015 nan 8.380 nan 0.000 0.481 281 P HA 0.071 nan 4.420 nan 0.000 0.267 281 P C -0.776 176.547 177.300 0.040 0.000 1.205 281 P CA -0.017 63.096 63.100 0.022 0.000 0.765 281 P CB 0.625 32.319 31.700 -0.009 0.000 0.828 282 T N 4.069 118.650 114.554 0.046 0.000 2.897 282 T HA 0.384 4.734 4.350 0.001 0.000 0.294 282 T C 0.512 175.235 174.700 0.038 0.000 1.004 282 T CA -0.047 62.093 62.100 0.067 0.000 1.106 282 T CB 0.158 69.072 68.868 0.076 0.000 0.949 282 T HN 0.197 nan 8.240 nan 0.000 0.520 283 I N 2.471 123.074 120.570 0.054 0.000 2.406 283 I HA 0.295 4.466 4.170 0.001 0.000 0.290 283 I C 0.211 176.354 176.117 0.044 0.000 0.999 283 I CA -0.697 60.593 61.300 -0.017 0.000 1.124 283 I CB 1.831 39.805 38.000 -0.045 0.000 1.289 283 I HN 0.493 nan 8.210 nan 0.000 0.441 284 T N 4.616 119.164 114.554 -0.009 0.000 2.771 284 T HA 0.400 4.750 4.350 0.001 0.000 0.281 284 T C -1.019 173.698 174.700 0.028 0.000 0.982 284 T CA -0.358 61.798 62.100 0.092 0.000 0.978 284 T CB 0.589 69.516 68.868 0.099 0.000 0.930 284 T HN 0.283 nan 8.240 nan 0.000 0.447 285 W N 2.428 123.765 121.300 0.062 0.000 2.551 285 W HA 0.432 5.092 4.660 0.000 0.000 0.330 285 W C 0.646 177.229 176.519 0.106 0.000 1.063 285 W CA -0.906 56.481 57.345 0.070 0.000 1.222 285 W CB 0.635 30.106 29.460 0.017 0.000 1.349 285 W HN 0.481 nan 8.180 nan 0.000 0.536 286 N N 1.623 120.543 118.700 0.366 0.000 2.513 286 N HA -0.025 4.716 4.740 0.001 0.000 0.268 286 N C 0.826 176.454 175.510 0.197 0.000 1.180 286 N CA 0.072 53.310 53.050 0.314 0.000 0.948 286 N CB 1.747 40.486 38.487 0.419 0.000 1.083 286 N HN 0.512 nan 8.380 nan 0.000 0.455 287 V N 4.670 124.602 119.914 0.031 0.000 2.594 287 V HA -0.171 3.950 4.120 0.001 0.000 0.253 287 V C 1.580 177.453 176.094 -0.369 0.000 1.069 287 V CA 1.625 63.758 62.300 -0.279 0.000 1.082 287 V CB -0.775 30.611 31.823 -0.729 0.000 0.680 287 V HN 0.685 nan 8.190 nan 0.000 0.469 288 H N -0.932 118.167 119.070 0.048 0.000 2.551 288 H HA 0.116 4.672 4.556 0.001 0.000 0.266 288 H C 0.651 175.673 175.328 -0.509 0.000 0.977 288 H CA 0.482 56.533 56.048 0.005 0.000 1.163 288 H CB -0.064 29.965 29.762 0.445 0.000 1.381 288 H HN 0.444 nan 8.280 nan 0.000 0.581 289 D N 1.437 121.533 120.400 -0.507 0.000 2.338 289 D HA -0.079 4.561 4.640 0.001 0.000 0.255 289 D C 0.930 176.950 176.300 -0.466 0.000 1.237 289 D CA -0.061 53.381 54.000 -0.930 0.000 0.883 289 D CB 0.411 41.122 40.800 -0.147 0.000 1.087 289 D HN 0.065 nan 8.370 nan 0.000 0.485 290 N N 2.802 121.207 118.700 -0.493 0.000 2.521 290 N HA -0.066 4.675 4.740 0.001 0.000 0.188 290 N C 0.732 176.175 175.510 -0.111 0.000 1.146 290 N CA 0.638 53.559 53.050 -0.215 0.000 0.893 290 N CB 0.221 38.650 38.487 -0.097 0.000 0.975 290 N HN 0.477 nan 8.380 nan 0.000 0.451 291 Q N -0.884 118.879 119.800 -0.062 0.000 2.219 291 Q HA 0.111 4.452 4.340 0.001 0.000 0.209 291 Q C 1.456 177.484 176.000 0.046 0.000 0.854 291 Q CA -0.240 55.597 55.803 0.056 0.000 0.960 291 Q CB 0.540 29.318 28.738 0.066 0.000 1.116 291 Q HN 0.456 nan 8.270 nan 0.000 0.500 292 R N 0.399 120.804 120.500 -0.158 0.000 2.115 292 R HA 0.002 4.343 4.340 0.001 0.000 0.226 292 R C 1.639 177.521 176.300 -0.696 0.000 1.100 292 R CA 0.889 56.585 56.100 -0.674 0.000 0.980 292 R CB 0.105 30.189 30.300 -0.360 0.000 0.875 292 R HN 0.053 nan 8.270 nan 0.000 0.445 293 R N -0.097 120.174 120.500 -0.381 0.000 2.102 293 R HA 0.124 4.464 4.340 0.001 0.000 0.208 293 R C 0.102 176.266 176.300 -0.227 0.000 1.131 293 R CA 0.426 56.316 56.100 -0.351 0.000 1.054 293 R CB 0.250 30.340 30.300 -0.350 0.000 0.954 293 R HN 0.218 nan 8.270 nan 0.000 0.465 294 D N -0.163 120.142 120.400 -0.158 0.000 2.344 294 D HA -0.016 4.624 4.640 0.001 0.000 0.239 294 D C 0.083 176.375 176.300 -0.014 0.000 1.064 294 D CA -0.390 53.563 54.000 -0.079 0.000 0.829 294 D CB 1.053 41.829 40.800 -0.040 0.000 1.129 294 D HN 0.251 nan 8.370 nan 0.000 0.506 295 W N 4.502 125.636 121.300 -0.277 0.000 2.465 295 W HA -0.098 4.563 4.660 0.001 0.000 0.268 295 W C 0.300 176.881 176.519 0.104 0.000 1.242 295 W CA 0.052 57.327 57.345 -0.117 0.000 1.248 295 W CB 0.179 29.555 29.460 -0.140 0.000 1.118 295 W HN 0.585 nan 8.180 nan 0.000 0.587 296 W N 0.437 121.796 121.300 0.098 0.000 3.256 296 W HA 0.278 4.938 4.660 0.000 0.000 0.269 296 W C 1.801 178.295 176.519 -0.041 0.000 1.310 296 W CA 0.506 57.838 57.345 -0.022 0.000 1.673 296 W CB -1.382 28.095 29.460 0.029 0.000 1.115 296 W HN 0.191 nan 8.180 nan 0.000 0.686 297 G N 1.291 110.164 108.800 0.122 0.000 2.153 297 G HA2 -0.301 3.660 3.960 0.001 0.000 0.252 297 G HA3 -0.301 3.660 3.960 0.001 0.000 0.252 297 G C 0.329 175.250 174.900 0.035 0.000 0.994 297 G CA -0.071 45.059 45.100 0.049 0.000 0.698 297 G HN 0.157 nan 8.290 nan 0.000 0.521 298 N N 1.545 120.289 118.700 0.074 0.000 2.508 298 N HA 0.360 5.101 4.740 0.001 0.000 0.264 298 N C -1.946 173.561 175.510 -0.005 0.000 1.216 298 N CA -0.845 52.241 53.050 0.060 0.000 0.943 298 N CB 0.981 39.527 38.487 0.099 0.000 1.113 298 N HN 0.222 nan 8.380 nan 0.000 0.447 299 P HA 0.073 nan 4.420 nan 0.000 0.275 299 P C -0.421 176.843 177.300 -0.060 0.000 1.228 299 P CA -0.254 62.825 63.100 -0.035 0.000 0.786 299 P CB 0.726 32.434 31.700 0.014 0.000 0.927 300 V N 3.565 123.433 119.914 -0.077 0.000 2.488 300 V HA 0.072 4.192 4.120 0.001 0.000 0.277 300 V C 1.010 177.039 176.094 -0.108 0.000 1.046 300 V CA -0.548 61.640 62.300 -0.186 0.000 0.986 300 V CB 1.032 32.669 31.823 -0.310 0.000 0.989 300 V HN 0.451 nan 8.190 nan 0.000 0.475 301 V N 4.692 124.538 119.914 -0.114 0.000 2.715 301 V HA 0.252 4.372 4.120 0.001 0.000 0.299 301 V C -1.355 174.758 176.094 0.032 0.000 1.054 301 V CA -0.945 61.337 62.300 -0.030 0.000 1.077 301 V CB 0.626 32.441 31.823 -0.014 0.000 0.972 301 V HN 0.694 nan 8.190 nan 0.000 0.484 302 P HA -0.109 nan 4.420 nan 0.000 0.218 302 P C 1.875 179.269 177.300 0.157 0.000 1.148 302 P CA 2.005 65.207 63.100 0.170 0.000 0.822 302 P CB -0.052 31.719 31.700 0.119 0.000 0.784 303 S N -2.641 113.110 115.700 0.085 0.000 2.447 303 S HA -0.174 4.297 4.470 0.001 0.000 0.233 303 S C 1.895 176.509 174.600 0.024 0.000 1.006 303 S CA 0.314 58.540 58.200 0.044 0.000 0.957 303 S CB -1.651 61.554 63.200 0.009 0.000 0.773 303 S HN 0.188 nan 8.310 nan 0.000 0.507 304 W N 1.498 122.713 121.300 -0.141 0.000 2.358 304 W HA -0.068 4.592 4.660 0.000 0.000 0.303 304 W C 1.600 178.081 176.519 -0.064 0.000 1.208 304 W CA 1.269 58.489 57.345 -0.209 0.000 1.274 304 W CB -0.310 28.885 29.460 -0.442 0.000 1.138 304 W HN 0.302 nan 8.180 nan 0.000 0.515 305 Y N -0.918 119.549 120.300 0.279 0.000 2.420 305 Y HA -0.046 4.505 4.550 0.000 0.000 0.292 305 Y C 2.797 178.736 175.900 0.065 0.000 1.119 305 Y CA 1.755 59.968 58.100 0.189 0.000 1.229 305 Y CB -1.160 37.413 38.460 0.187 0.000 1.026 305 Y HN -0.002 nan 8.280 nan 0.000 0.554 306 T N -3.133 111.528 114.554 0.178 0.000 3.040 306 T HA 0.085 4.436 4.350 0.001 0.000 0.252 306 T C 0.444 175.143 174.700 -0.000 0.000 1.064 306 T CA 0.183 62.334 62.100 0.085 0.000 1.110 306 T CB 0.077 68.989 68.868 0.074 0.000 0.921 306 T HN -0.094 nan 8.240 nan 0.000 0.480 307 E N 1.405 121.565 120.200 -0.068 0.000 2.191 307 E HA 0.783 5.133 4.350 0.001 0.000 0.274 307 E C -0.671 175.788 176.600 -0.235 0.000 0.948 307 E CA -0.683 55.641 56.400 -0.127 0.000 0.802 307 E CB 1.958 31.583 29.700 -0.125 0.000 1.137 307 E HN 0.530 nan 8.360 nan 0.000 0.397 308 A N 1.341 124.056 122.820 -0.176 0.000 2.586 308 A HA 0.522 4.842 4.320 0.001 0.000 0.291 308 A C -0.832 176.700 177.584 -0.086 0.000 1.062 308 A CA -0.714 51.211 52.037 -0.188 0.000 0.666 308 A CB 1.183 20.091 19.000 -0.153 0.000 1.281 308 A HN 0.394 nan 8.150 nan 0.000 0.421 309 S N 0.850 116.532 115.700 -0.030 0.000 2.565 309 S HA 0.363 4.833 4.470 0.001 0.000 0.274 309 S C 0.204 174.809 174.600 0.008 0.000 1.309 309 S CA -0.470 57.753 58.200 0.039 0.000 1.043 309 S CB 0.667 63.991 63.200 0.206 0.000 0.939 309 S HN 0.574 nan 8.310 nan 0.000 0.504 310 K N 1.130 121.528 120.400 -0.004 0.000 2.455 310 K HA 0.197 4.517 4.320 0.001 0.000 0.269 310 K C 0.050 176.627 176.600 -0.040 0.000 0.972 310 K CA -0.151 56.115 56.287 -0.035 0.000 0.938 310 K CB 0.167 32.646 32.500 -0.035 0.000 0.931 310 K HN 0.446 nan 8.250 nan 0.000 0.507 311 V N -0.279 119.575 119.914 -0.101 0.000 2.914 311 V HA 0.556 4.677 4.120 0.001 0.000 0.314 311 V C -0.729 175.290 176.094 -0.125 0.000 1.084 311 V CA -1.144 61.082 62.300 -0.122 0.000 0.963 311 V CB 1.398 33.095 31.823 -0.211 0.000 1.025 311 V HN 0.553 nan 8.190 nan 0.000 0.432 312 L N 2.751 123.910 121.223 -0.106 0.000 2.344 312 L HA 0.590 4.931 4.340 0.001 0.000 0.272 312 L C 0.077 176.887 176.870 -0.102 0.000 1.035 312 L CA -0.732 54.054 54.840 -0.091 0.000 0.807 312 L CB 1.676 43.694 42.059 -0.068 0.000 1.237 312 L HN 1.005 nan 8.230 nan 0.000 0.442 313 D N 0.749 121.098 120.400 -0.085 0.000 2.447 313 D HA 0.132 4.773 4.640 0.001 0.000 0.265 313 D C 0.909 177.177 176.300 -0.054 0.000 1.250 313 D CA -0.422 53.533 54.000 -0.075 0.000 1.046 313 D CB 0.654 41.414 40.800 -0.066 0.000 1.095 313 D HN 0.359 nan 8.370 nan 0.000 0.555 314 L N -0.794 120.408 121.223 -0.036 0.000 2.362 314 L HA -0.038 4.302 4.340 0.001 0.000 0.219 314 L C 1.015 177.894 176.870 0.016 0.000 1.134 314 L CA 0.915 55.749 54.840 -0.009 0.000 0.807 314 L CB -0.344 41.725 42.059 0.017 0.000 0.927 314 L HN 0.355 nan 8.230 nan 0.000 0.447 315 D N -0.234 120.168 120.400 0.002 0.000 2.350 315 D HA 0.074 4.715 4.640 0.001 0.000 0.213 315 D C 1.608 177.910 176.300 0.003 0.000 1.031 315 D CA 1.015 55.021 54.000 0.009 0.000 0.861 315 D CB 0.782 41.582 40.800 0.001 0.000 0.926 315 D HN 0.340 nan 8.370 nan 0.000 0.520 316 G N 1.102 109.896 108.800 -0.010 0.000 2.159 316 G HA2 -0.220 3.741 3.960 0.001 0.000 0.227 316 G HA3 -0.220 3.741 3.960 0.001 0.000 0.227 316 G C 0.124 175.010 174.900 -0.023 0.000 0.986 316 G CA -0.463 44.629 45.100 -0.014 0.000 0.651 316 G HN 0.180 nan 8.290 nan 0.000 0.523 317 N N -0.046 118.637 118.700 -0.029 0.000 2.492 317 N HA 0.488 5.228 4.740 0.001 0.000 0.289 317 N C 0.454 175.934 175.510 -0.051 0.000 1.133 317 N CA -0.381 52.648 53.050 -0.036 0.000 0.961 317 N CB 1.980 40.447 38.487 -0.033 0.000 1.186 317 N HN 0.039 nan 8.380 nan 0.000 0.493 318 V N 2.128 122.010 119.914 -0.053 0.000 2.585 318 V HA -0.038 4.082 4.120 0.001 0.000 0.296 318 V C 0.833 176.877 176.094 -0.083 0.000 1.035 318 V CA -0.135 62.124 62.300 -0.068 0.000 1.084 318 V CB 0.460 32.248 31.823 -0.059 0.000 0.953 318 V HN 0.454 nan 8.190 nan 0.000 0.483 319 Q N 3.426 123.157 119.800 -0.115 0.000 2.337 319 Q HA 0.097 4.437 4.340 0.001 0.000 0.270 319 Q C 0.436 176.364 176.000 -0.121 0.000 1.002 319 Q CA 0.035 55.756 55.803 -0.135 0.000 0.888 319 Q CB 0.815 29.430 28.738 -0.205 0.000 1.222 319 Q HN 0.963 nan 8.270 nan 0.000 0.400 320 E N 1.541 121.679 120.200 -0.102 0.000 2.415 320 E HA 0.181 4.531 4.350 0.001 0.000 0.262 320 E C -0.688 175.852 176.600 -0.100 0.000 1.038 320 E CA -0.111 56.237 56.400 -0.087 0.000 0.921 320 E CB 0.479 30.138 29.700 -0.068 0.000 0.950 320 E HN 0.393 nan 8.360 nan 0.000 0.438 321 I N 3.089 123.609 120.570 -0.083 0.000 2.331 321 I HA 0.180 4.351 4.170 0.001 0.000 0.292 321 I C -0.587 175.492 176.117 -0.064 0.000 0.998 321 I CA -0.702 60.549 61.300 -0.082 0.000 1.267 321 I CB 0.909 38.868 38.000 -0.069 0.000 1.386 321 I HN 0.539 nan 8.210 nan 0.000 0.476 322 I N 6.731 127.263 120.570 -0.064 0.000 2.359 322 I HA 0.206 4.376 4.170 0.001 0.000 0.294 322 I C 0.340 176.438 176.117 -0.032 0.000 0.987 322 I CA -0.317 60.954 61.300 -0.047 0.000 1.225 322 I CB 1.062 39.032 38.000 -0.052 0.000 1.366 322 I HN 0.472 nan 8.210 nan 0.000 0.466 323 E N 5.140 125.326 120.200 -0.023 0.000 2.373 323 E HA 0.138 4.488 4.350 0.001 0.000 0.267 323 E C 0.068 176.663 176.600 -0.009 0.000 1.032 323 E CA -0.506 55.887 56.400 -0.013 0.000 0.889 323 E CB 0.830 30.524 29.700 -0.009 0.000 0.984 323 E HN 0.361 nan 8.360 nan 0.000 0.425 324 R N 1.308 121.808 120.500 -0.000 0.000 2.491 324 R HA 0.003 4.343 4.340 0.001 0.000 0.283 324 R C 0.913 177.213 176.300 0.000 0.000 1.072 324 R CA 0.539 56.639 56.100 0.001 0.000 1.048 324 R CB 0.479 30.786 30.300 0.012 0.000 0.983 324 R HN 0.622 nan 8.270 nan 0.000 0.450 325 T N -0.947 113.603 114.554 -0.006 0.000 2.990 325 T HA 0.106 4.456 4.350 0.001 0.000 0.249 325 T C 0.317 175.013 174.700 -0.006 0.000 1.039 325 T CA -0.321 61.777 62.100 -0.004 0.000 1.036 325 T CB 0.210 69.074 68.868 -0.007 0.000 0.994 325 T HN 0.457 nan 8.240 nan 0.000 0.489 326 D N 2.626 123.013 120.400 -0.022 0.000 2.363 326 D HA 0.232 4.873 4.640 0.001 0.000 0.240 326 D C -0.058 176.233 176.300 -0.016 0.000 1.236 326 D CA -0.162 53.810 54.000 -0.045 0.000 0.927 326 D CB 0.306 41.043 40.800 -0.105 0.000 1.150 326 D HN 0.232 nan 8.370 nan 0.000 0.458 327 D N -0.432 119.961 120.400 -0.012 0.000 2.449 327 D HA 0.011 4.652 4.640 0.001 0.000 0.236 327 D C 0.116 176.528 176.300 0.187 0.000 1.149 327 D CA 0.324 54.388 54.000 0.107 0.000 0.878 327 D CB 0.443 41.370 40.800 0.210 0.000 1.198 327 D HN 0.059 nan 8.370 nan 0.000 0.446 328 S N 0.747 116.545 115.700 0.164 0.000 2.475 328 S HA 0.057 4.527 4.470 0.001 0.000 0.281 328 S C 1.077 175.709 174.600 0.054 0.000 1.198 328 S CA -0.608 57.656 58.200 0.107 0.000 1.063 328 S CB 1.175 64.395 63.200 0.032 0.000 0.972 328 S HN 0.437 nan 8.310 nan 0.000 0.486 329 E N 3.877 124.062 120.200 -0.026 0.000 2.058 329 E HA -0.183 4.168 4.350 0.001 0.000 0.194 329 E C 1.840 178.074 176.600 -0.610 0.000 0.997 329 E CA 1.541 57.702 56.400 -0.398 0.000 0.801 329 E CB -0.222 29.256 29.700 -0.371 0.000 0.746 329 E HN 0.857 nan 8.360 nan 0.000 0.450 330 L N 0.944 121.682 121.223 -0.808 0.000 2.010 330 L HA -0.298 4.043 4.340 0.001 0.000 0.219 330 L C 2.336 179.082 176.870 -0.207 0.000 1.077 330 L CA 1.946 56.449 54.840 -0.561 0.000 0.773 330 L CB -0.228 41.687 42.059 -0.241 0.000 0.892 330 L HN 0.215 nan 8.230 nan 0.000 0.436 331 E N -0.589 119.542 120.200 -0.115 0.000 2.107 331 E HA -0.148 4.202 4.350 0.001 0.000 0.191 331 E C 2.144 178.755 176.600 0.019 0.000 0.982 331 E CA 1.629 58.022 56.400 -0.013 0.000 0.809 331 E CB -0.371 29.344 29.700 0.025 0.000 0.756 331 E HN 0.658 nan 8.360 nan 0.000 0.459 332 V N -0.369 119.539 119.914 -0.009 0.000 3.217 332 V HA -0.038 4.082 4.120 0.001 0.000 0.264 332 V C 1.931 178.086 176.094 0.100 0.000 1.135 332 V CA 1.843 64.189 62.300 0.077 0.000 1.142 332 V CB -0.672 31.181 31.823 0.050 0.000 0.754 332 V HN 0.246 nan 8.190 nan 0.000 0.484 333 T N -0.757 113.784 114.554 -0.021 0.000 3.058 333 T HA 0.279 4.629 4.350 0.001 0.000 0.247 333 T C 1.558 176.277 174.700 0.031 0.000 0.987 333 T CA 0.943 63.044 62.100 0.002 0.000 1.062 333 T CB -0.016 68.786 68.868 -0.110 0.000 1.048 333 T HN 0.643 nan 8.240 nan 0.000 0.468 334 I N -0.664 119.917 120.570 0.018 0.000 4.240 334 I HA 0.589 4.759 4.170 0.001 0.000 0.331 334 I C 1.029 177.186 176.117 0.067 0.000 1.381 334 I CA -0.886 60.444 61.300 0.049 0.000 1.136 334 I CB 0.070 38.111 38.000 0.068 0.000 1.137 334 I HN 0.209 nan 8.210 nan 0.000 0.411 335 G N 0.822 109.658 108.800 0.060 0.000 2.651 335 G HA2 0.415 4.375 3.960 0.001 0.000 0.260 335 G HA3 0.415 4.375 3.960 0.001 0.000 0.260 335 G C 1.022 175.976 174.900 0.090 0.000 1.216 335 G CA 0.118 45.259 45.100 0.068 0.000 0.913 335 G HN 0.291 nan 8.290 nan 0.000 0.535 336 A N -0.537 122.333 122.820 0.084 0.000 1.978 336 A HA -0.038 4.283 4.320 0.001 0.000 0.220 336 A C 1.445 179.094 177.584 0.108 0.000 1.170 336 A CA 1.835 53.927 52.037 0.091 0.000 0.636 336 A CB -0.093 18.951 19.000 0.073 0.000 0.810 336 A HN 0.520 nan 8.150 nan 0.000 0.448 337 D N -0.352 120.113 120.400 0.108 0.000 2.615 337 D HA 0.265 4.906 4.640 0.001 0.000 0.236 337 D C 0.632 177.030 176.300 0.164 0.000 1.233 337 D CA 0.371 54.447 54.000 0.126 0.000 0.829 337 D CB 0.152 41.013 40.800 0.100 0.000 1.024 337 D HN 0.356 nan 8.370 nan 0.000 0.490 338 G N 0.448 109.353 108.800 0.176 0.000 2.502 338 G HA2 0.481 4.441 3.960 0.001 0.000 0.305 338 G HA3 0.481 4.441 3.960 0.001 0.000 0.305 338 G C -1.101 173.978 174.900 0.298 0.000 1.190 338 G CA -0.376 44.850 45.100 0.210 0.000 0.933 338 G HN 0.106 nan 8.290 nan 0.000 0.503 339 F N 0.570 120.607 119.950 0.145 0.000 2.628 339 F HA 0.624 5.151 4.527 0.000 0.000 0.309 339 F C -0.344 175.574 175.800 0.197 0.000 1.108 339 F CA -0.680 57.365 58.000 0.075 0.000 0.971 339 F CB 2.126 41.097 39.000 -0.048 0.000 1.279 339 F HN 0.802 nan 8.300 nan 0.000 0.441 340 S N 4.973 120.209 115.700 -0.772 0.000 2.570 340 S HA 0.869 5.339 4.470 0.001 0.000 0.270 340 S C -1.557 172.634 174.600 -0.683 0.000 1.149 340 S CA -0.659 57.212 58.200 -0.548 0.000 0.837 340 S CB 1.760 64.847 63.200 -0.189 0.000 1.124 340 S HN 1.103 nan 8.310 nan 0.000 0.465 341 F N -0.866 118.856 119.950 -0.380 0.000 2.588 341 F HA 0.794 5.321 4.527 0.000 0.000 0.314 341 F C 0.721 176.483 175.800 -0.063 0.000 1.069 341 F CA -0.908 56.930 58.000 -0.269 0.000 0.931 341 F CB 1.130 40.066 39.000 -0.106 0.000 1.260 341 F HN 0.487 nan 8.300 nan 0.000 0.465 342 T N -0.203 114.441 114.554 0.150 0.000 2.901 342 T HA 0.213 4.563 4.350 0.001 0.000 0.252 342 T C 0.469 175.338 174.700 0.282 0.000 1.035 342 T CA 0.688 62.862 62.100 0.125 0.000 1.142 342 T CB -0.125 68.775 68.868 0.054 0.000 0.869 342 T HN 0.466 nan 8.240 nan 0.000 0.442 343 R N 0.999 121.687 120.500 0.313 0.000 2.439 343 R HA 0.662 5.003 4.340 0.001 0.000 0.310 343 R C -0.772 175.596 176.300 0.113 0.000 0.955 343 R CA -0.539 55.696 56.100 0.225 0.000 0.853 343 R CB 1.526 31.879 30.300 0.089 0.000 1.171 343 R HN 0.263 nan 8.270 nan 0.000 0.449 344 A N 1.678 124.444 122.820 -0.090 0.000 2.566 344 A HA 0.365 4.685 4.320 0.001 0.000 0.245 344 A C 1.328 178.753 177.584 -0.265 0.000 1.056 344 A CA 1.079 52.773 52.037 -0.573 0.000 0.757 344 A CB -0.413 18.310 19.000 -0.461 0.000 0.979 344 A HN 1.022 nan 8.150 nan 0.000 0.508 345 G N 1.623 110.266 108.800 -0.262 0.000 2.148 345 G HA2 -0.202 3.758 3.960 0.001 0.000 0.254 345 G HA3 -0.202 3.758 3.960 0.001 0.000 0.254 345 G C -0.096 174.775 174.900 -0.048 0.000 0.981 345 G CA 0.555 45.583 45.100 -0.120 0.000 0.670 345 G HN 1.112 nan 8.290 nan 0.000 0.528 346 D N -0.675 119.712 120.400 -0.023 0.000 2.278 346 D HA 0.569 5.210 4.640 0.001 0.000 0.245 346 D C 1.044 177.377 176.300 0.055 0.000 1.052 346 D CA -0.675 53.335 54.000 0.015 0.000 0.834 346 D CB 1.640 42.450 40.800 0.015 0.000 1.194 346 D HN 0.014 nan 8.370 nan 0.000 0.481 347 E N 1.901 122.136 120.200 0.058 0.000 2.122 347 E HA -0.025 4.325 4.350 0.001 0.000 0.190 347 E C -0.399 176.227 176.600 0.043 0.000 0.977 347 E CA 0.450 56.910 56.400 0.099 0.000 0.820 347 E CB 0.082 29.836 29.700 0.091 0.000 0.770 347 E HN 0.428 nan 8.360 nan 0.000 0.462 348 D N 0.194 120.600 120.400 0.010 0.000 2.450 348 D HA 0.254 4.895 4.640 0.001 0.000 0.247 348 D C 0.795 177.051 176.300 -0.072 0.000 1.162 348 D CA 1.347 55.332 54.000 -0.026 0.000 0.879 348 D CB 0.750 41.543 40.800 -0.012 0.000 1.163 348 D HN 0.385 nan 8.370 nan 0.000 0.472 349 G N 1.882 110.584 108.800 -0.163 0.000 2.143 349 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 349 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 349 G C 0.398 174.981 174.900 -0.529 0.000 0.991 349 G CA 0.572 45.508 45.100 -0.274 0.000 0.689 349 G HN 0.741 nan 8.290 nan 0.000 0.522 350 S N -0.705 114.690 115.700 -0.509 0.000 2.654 350 S HA 0.840 5.310 4.470 0.001 0.000 0.283 350 S C -0.590 173.497 174.600 -0.856 0.000 1.180 350 S CA -0.798 57.048 58.200 -0.591 0.000 1.021 350 S CB 1.831 64.921 63.200 -0.183 0.000 1.018 350 S HN 0.566 nan 8.310 nan 0.000 0.532 351 Y N 0.044 120.146 120.300 -0.330 0.000 2.406 351 Y HA 0.461 5.011 4.550 0.000 0.000 0.340 351 Y C 0.238 175.992 175.900 -0.244 0.000 0.975 351 Y CA -0.818 57.180 58.100 -0.170 0.000 1.056 351 Y CB 1.704 40.086 38.460 -0.130 0.000 1.210 351 Y HN 0.700 nan 8.280 nan 0.000 0.448 352 H N 1.326 120.533 119.070 0.229 0.000 2.547 352 H HA 0.389 4.945 4.556 0.001 0.000 0.342 352 H C 0.751 176.192 175.328 0.187 0.000 1.048 352 H CA -0.384 55.816 56.048 0.254 0.000 1.204 352 H CB 1.969 31.870 29.762 0.231 0.000 1.493 352 H HN 0.973 nan 8.280 nan 0.000 0.511 353 G N 3.268 112.233 108.800 0.274 0.000 2.168 353 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 353 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 353 G C 0.086 175.076 174.900 0.151 0.000 0.997 353 G CA 1.016 46.229 45.100 0.188 0.000 0.708 353 G HN 0.819 nan 8.290 nan 0.000 0.520 354 Q N -2.358 117.533 119.800 0.151 0.000 2.804 354 Q HA 0.772 5.112 4.340 0.001 0.000 0.302 354 Q C -0.229 175.810 176.000 0.065 0.000 0.885 354 Q CA -0.499 55.372 55.803 0.114 0.000 0.759 354 Q CB 0.447 29.257 28.738 0.120 0.000 1.465 354 Q HN 1.381 nan 8.270 nan 0.000 0.432 355 A N 1.021 123.856 122.820 0.025 0.000 2.259 355 A HA 0.669 4.989 4.320 0.001 0.000 0.278 355 A C 0.262 177.654 177.584 -0.321 0.000 1.107 355 A CA 0.094 52.087 52.037 -0.073 0.000 0.828 355 A CB 0.468 19.485 19.000 0.027 0.000 1.111 355 A HN 0.876 nan 8.150 nan 0.000 0.498 356 S N -0.314 115.067 115.700 -0.532 0.000 2.634 356 S HA 0.415 4.886 4.470 0.001 0.000 0.261 356 S C 0.062 174.450 174.600 -0.355 0.000 1.271 356 S CA 0.063 57.680 58.200 -0.971 0.000 0.985 356 S CB 0.449 63.181 63.200 -0.782 0.000 0.968 356 S HN 0.760 nan 8.310 nan 0.000 0.568 357 K N -0.535 119.714 120.400 -0.252 0.000 3.349 357 K HA -0.192 4.128 4.320 0.001 0.000 0.310 357 K C 0.919 177.305 176.600 -0.357 0.000 1.267 357 K CA 1.251 57.453 56.287 -0.141 0.000 0.920 357 K CB -2.442 30.056 32.500 -0.003 0.000 1.240 357 K HN 1.954 nan 8.250 nan 0.000 0.453 358 G N -0.720 107.900 108.800 -0.301 0.000 2.148 358 G HA2 -0.239 3.721 3.960 0.001 0.000 0.203 358 G HA3 -0.239 3.721 3.960 0.001 0.000 0.203 358 G C -0.169 174.464 174.900 -0.444 0.000 0.993 358 G CA -0.006 44.876 45.100 -0.363 0.000 0.661 358 G HN 0.145 nan 8.290 nan 0.000 0.518 359 F N 0.587 120.523 119.950 -0.024 0.000 2.470 359 F HA 0.780 5.307 4.527 0.000 0.000 0.329 359 F C 0.681 176.478 175.800 -0.004 0.000 1.072 359 F CA -0.843 57.149 58.000 -0.013 0.000 0.989 359 F CB 1.680 40.666 39.000 -0.024 0.000 1.193 359 F HN -0.092 nan 8.300 nan 0.000 0.481 360 K N 1.167 121.713 120.400 0.243 0.000 2.350 360 K HA 0.590 4.910 4.320 0.001 0.000 0.241 360 K C -1.034 175.637 176.600 0.119 0.000 0.994 360 K CA -0.995 55.379 56.287 0.145 0.000 0.839 360 K CB 1.938 34.507 32.500 0.114 0.000 1.244 360 K HN 0.458 nan 8.250 nan 0.000 0.443 361 L N 1.942 123.218 121.223 0.088 0.000 2.499 361 L HA 0.087 4.428 4.340 0.001 0.000 0.273 361 L C 1.034 177.937 176.870 0.056 0.000 1.195 361 L CA -0.148 54.732 54.840 0.066 0.000 0.882 361 L CB 0.188 42.288 42.059 0.068 0.000 1.133 361 L HN 0.762 nan 8.230 nan 0.000 0.483 362 G N 0.000 108.822 108.800 0.037 0.000 5.446 362 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 362 G CA 0.000 45.118 45.100 0.030 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925