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 1q0c_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 LDGNVQEII 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 -0.012 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 4 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 5 I N 5.776 126.345 120.570 -0.001 0.000 2.416 5 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 5 I C -1.767 174.354 176.117 0.006 0.000 1.051 5 I CA -1.604 59.691 61.300 -0.008 0.000 1.375 5 I CB 0.609 38.608 38.000 -0.001 0.000 1.407 5 I HN 0.290 nan 8.210 nan 0.000 0.516 6 P HA 0.059 nan 4.420 nan 0.000 0.274 6 P C -0.996 176.276 177.300 -0.045 0.000 1.231 6 P CA -0.593 62.487 63.100 -0.034 0.000 0.790 6 P CB 0.916 32.584 31.700 -0.054 0.000 0.951 7 K N 3.646 124.021 120.400 -0.042 0.000 2.285 7 K HA 0.309 4.629 4.320 -0.000 0.000 0.286 7 K C -2.097 174.423 176.600 -0.132 0.000 1.072 7 K CA -1.744 54.510 56.287 -0.055 0.000 0.913 7 K CB -0.245 32.247 32.500 -0.013 0.000 1.067 7 K HN 0.287 nan 8.250 nan 0.000 0.479 8 P HA -0.115 nan 4.420 nan 0.000 0.271 8 P C 0.380 177.564 177.300 -0.193 0.000 1.233 8 P CA -0.436 62.450 63.100 -0.357 0.000 0.795 8 P CB 0.642 31.831 31.700 -0.851 0.000 0.936 9 V N -0.186 119.637 119.914 -0.152 0.000 2.500 9 V HA 0.020 4.140 4.120 -0.000 0.000 0.243 9 V C 1.119 177.180 176.094 -0.054 0.000 1.039 9 V CA 1.206 63.459 62.300 -0.078 0.000 1.053 9 V CB -1.088 30.699 31.823 -0.061 0.000 0.695 9 V HN 0.647 nan 8.190 nan 0.000 0.463 10 A N 2.828 125.603 122.820 -0.074 0.000 2.531 10 A HA 0.280 4.600 4.320 -0.000 0.000 0.236 10 A C -1.890 175.750 177.584 0.094 0.000 1.062 10 A CA -0.504 51.531 52.037 -0.003 0.000 0.760 10 A CB -0.645 18.353 19.000 -0.003 0.000 0.995 10 A HN 0.345 nan 8.150 nan 0.000 0.501 11 P HA 0.316 nan 4.420 nan 0.000 0.271 11 P C -0.179 177.200 177.300 0.132 0.000 1.216 11 P CA 0.114 63.269 63.100 0.091 0.000 0.776 11 P CB 0.896 32.609 31.700 0.022 0.000 0.881 12 A N 5.366 128.193 122.820 0.012 0.000 2.386 12 A HA 0.455 4.775 4.320 -0.000 0.000 0.248 12 A C -1.887 175.506 177.584 -0.319 0.000 1.082 12 A CA -1.251 50.530 52.037 -0.426 0.000 0.789 12 A CB -1.032 17.688 19.000 -0.466 0.000 1.025 12 A HN 0.467 nan 8.150 nan 0.000 0.490 13 P HA 0.117 nan 4.420 nan 0.000 0.277 13 P C -0.986 176.178 177.300 -0.226 0.000 1.240 13 P CA -0.298 62.643 63.100 -0.264 0.000 0.798 13 P CB 0.704 32.210 31.700 -0.324 0.000 0.979 14 D N 2.338 122.651 120.400 -0.145 0.000 2.374 14 D HA 0.183 4.823 4.640 -0.000 0.000 0.240 14 D C -0.088 176.145 176.300 -0.111 0.000 1.229 14 D CA -0.212 53.708 54.000 -0.133 0.000 0.895 14 D CB -0.504 40.243 40.800 -0.087 0.000 1.046 14 D HN 0.210 nan 8.370 nan 0.000 0.498 15 I N 4.972 125.435 120.570 -0.178 0.000 2.416 15 I HA 0.024 4.194 4.170 -0.000 0.000 0.288 15 I C 1.640 177.664 176.117 -0.155 0.000 1.051 15 I CA -0.498 60.711 61.300 -0.151 0.000 1.375 15 I CB 1.469 39.283 38.000 -0.309 0.000 1.407 15 I HN 0.312 nan 8.210 nan 0.000 0.516 16 L N 6.317 127.503 121.223 -0.061 0.000 2.102 16 L HA 0.146 4.486 4.340 -0.000 0.000 0.202 16 L C 0.708 177.562 176.870 -0.026 0.000 1.076 16 L CA 0.758 55.575 54.840 -0.038 0.000 0.761 16 L CB -0.133 41.924 42.059 -0.002 0.000 0.921 16 L HN 0.697 nan 8.230 nan 0.000 0.444 17 R N -1.521 118.993 120.500 0.025 0.000 2.828 17 R HA 0.285 4.625 4.340 -0.000 0.000 0.280 17 R C -0.961 175.430 176.300 0.151 0.000 1.020 17 R CA -0.885 55.254 56.100 0.066 0.000 0.855 17 R CB 0.230 30.536 30.300 0.010 0.000 1.278 17 R HN 0.041 nan 8.270 nan 0.000 0.495 18 C N -0.085 119.249 119.300 0.057 0.000 2.644 18 C HA 0.800 5.260 4.460 -0.000 0.000 0.417 18 C C 1.306 176.159 174.990 -0.228 0.000 1.304 18 C CA 0.274 59.129 59.018 -0.272 0.000 2.035 18 C CB 0.390 27.557 27.740 -0.955 0.000 2.673 18 C HN 0.939 nan 8.230 nan 0.000 0.602 19 A N 2.142 124.875 122.820 -0.145 0.000 1.975 19 A HA 0.603 4.923 4.320 -0.000 0.000 0.197 19 A C 0.269 177.943 177.584 0.150 0.000 1.537 19 A CA 0.670 52.734 52.037 0.045 0.000 0.972 19 A CB 0.094 19.274 19.000 0.299 0.000 1.019 19 A HN 1.647 nan 8.150 nan 0.000 0.488 20 Y N -3.492 116.840 120.300 0.054 0.000 2.741 20 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 20 Y C -0.938 175.004 175.900 0.070 0.000 1.226 20 Y CA -1.257 56.886 58.100 0.072 0.000 1.072 20 Y CB 0.420 38.949 38.460 0.116 0.000 1.331 20 Y HN 0.478 nan 8.280 nan 0.000 0.453 21 A N 1.298 124.199 122.820 0.134 0.000 2.401 21 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 21 A C -1.485 176.140 177.584 0.067 0.000 1.075 21 A CA -0.695 51.270 52.037 -0.122 0.000 0.746 21 A CB 1.758 20.696 19.000 -0.103 0.000 1.277 21 A HN 0.813 nan 8.150 nan 0.000 0.425 22 E N 2.477 122.643 120.200 -0.057 0.000 2.129 22 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 22 E C -1.553 174.965 176.600 -0.138 0.000 0.900 22 E CA -0.343 56.037 56.400 -0.034 0.000 0.755 22 E CB 0.694 30.402 29.700 0.014 0.000 1.117 22 E HN 0.617 nan 8.360 nan 0.000 0.410 23 L N 3.991 125.112 121.223 -0.170 0.000 2.325 23 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 23 L C -0.517 176.288 176.870 -0.109 0.000 1.023 23 L CA -1.238 53.472 54.840 -0.216 0.000 0.811 23 L CB 1.958 43.816 42.059 -0.334 0.000 1.249 23 L HN 0.373 nan 8.230 nan 0.000 0.431 24 V N 3.348 123.246 119.914 -0.027 0.000 2.407 24 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 24 V C -0.019 176.148 176.094 0.123 0.000 1.037 24 V CA -0.557 61.758 62.300 0.024 0.000 0.900 24 V CB 1.728 33.563 31.823 0.020 0.000 0.983 24 V HN 0.520 nan 8.190 nan 0.000 0.459 25 V N 1.889 121.844 119.914 0.068 0.000 2.769 25 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 25 V C 0.820 176.927 176.094 0.022 0.000 1.061 25 V CA 0.175 62.518 62.300 0.071 0.000 0.931 25 V CB 1.575 33.444 31.823 0.076 0.000 1.010 25 V HN 0.851 nan 8.190 nan 0.000 0.433 26 T N -1.937 112.616 114.554 -0.000 0.000 3.014 26 T HA 0.084 4.434 4.350 -0.000 0.000 0.263 26 T C 0.444 175.141 174.700 -0.005 0.000 1.078 26 T CA 1.238 63.332 62.100 -0.010 0.000 1.135 26 T CB -0.115 68.737 68.868 -0.027 0.000 0.895 26 T HN 0.835 nan 8.240 nan 0.000 0.480 27 D N 0.248 120.649 120.400 0.001 0.000 2.402 27 D HA 0.239 4.879 4.640 -0.000 0.000 0.252 27 D C 0.628 176.940 176.300 0.021 0.000 1.294 27 D CA -0.629 53.374 54.000 0.005 0.000 0.948 27 D CB 1.557 42.356 40.800 -0.001 0.000 1.202 27 D HN 0.013 nan 8.370 nan 0.000 0.561 28 L N 4.290 125.524 121.223 0.019 0.000 2.079 28 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 28 L C 2.156 179.048 176.870 0.037 0.000 1.081 28 L CA 2.377 57.233 54.840 0.025 0.000 0.752 28 L CB -0.448 41.618 42.059 0.011 0.000 0.896 28 L HN 0.535 nan 8.230 nan 0.000 0.433 29 A N -0.961 121.876 122.820 0.027 0.000 1.877 29 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 29 A C 2.349 179.961 177.584 0.047 0.000 1.186 29 A CA 1.871 53.926 52.037 0.030 0.000 0.620 29 A CB -0.448 18.563 19.000 0.018 0.000 0.822 29 A HN 0.454 nan 8.150 nan 0.000 0.443 30 K N -0.130 120.296 120.400 0.043 0.000 2.057 30 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 30 K C 2.371 179.031 176.600 0.100 0.000 1.049 30 K CA 1.486 57.804 56.287 0.050 0.000 0.931 30 K CB -0.188 32.324 32.500 0.019 0.000 0.714 30 K HN 0.421 nan 8.250 nan 0.000 0.440 31 S N 0.726 116.501 115.700 0.125 0.000 2.368 31 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 31 S C 1.895 176.701 174.600 0.343 0.000 1.030 31 S CA 1.081 59.438 58.200 0.262 0.000 0.999 31 S CB -0.152 63.188 63.200 0.234 0.000 0.844 31 S HN 0.294 nan 8.310 nan 0.000 0.459 32 R N 1.615 122.228 120.500 0.189 0.000 2.073 32 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 32 R C 2.187 178.567 176.300 0.133 0.000 1.134 32 R CA 1.775 57.964 56.100 0.148 0.000 0.952 32 R CB -0.435 29.906 30.300 0.068 0.000 0.850 32 R HN 0.386 nan 8.270 nan 0.000 0.433 33 N N -0.171 118.593 118.700 0.106 0.000 2.061 33 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 33 N C 1.554 177.112 175.510 0.080 0.000 1.030 33 N CA 1.926 55.019 53.050 0.073 0.000 0.856 33 N CB -0.371 38.156 38.487 0.067 0.000 1.023 33 N HN 0.270 nan 8.380 nan 0.000 0.424 34 F N -0.421 119.494 119.950 -0.057 0.000 2.084 34 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 34 F C 1.577 177.224 175.800 -0.255 0.000 1.111 34 F CA 1.427 59.316 58.000 -0.184 0.000 1.224 34 F CB -0.498 38.325 39.000 -0.295 0.000 0.991 34 F HN 0.102 nan 8.300 nan 0.000 0.471 35 Y N -1.017 119.352 120.300 0.115 0.000 2.337 35 Y HA -0.052 4.498 4.550 -0.000 0.000 0.293 35 Y C 2.199 178.006 175.900 -0.155 0.000 1.123 35 Y CA 1.257 59.330 58.100 -0.045 0.000 1.201 35 Y CB -0.452 38.045 38.460 0.062 0.000 1.011 35 Y HN -0.082 nan 8.280 nan 0.000 0.545 36 V N -0.973 118.956 119.914 0.024 0.000 2.627 36 V HA -0.100 4.020 4.120 -0.000 0.000 0.239 36 V C 1.516 177.542 176.094 -0.114 0.000 1.077 36 V CA 1.353 63.615 62.300 -0.063 0.000 1.103 36 V CB -0.198 31.608 31.823 -0.028 0.000 0.802 36 V HN 0.232 nan 8.190 nan 0.000 0.482 37 D N 0.291 120.640 120.400 -0.085 0.000 2.162 37 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 37 D C 2.066 178.280 176.300 -0.143 0.000 0.967 37 D CA 1.153 55.097 54.000 -0.094 0.000 0.840 37 D CB 0.316 41.084 40.800 -0.053 0.000 0.972 37 D HN 0.315 nan 8.370 nan 0.000 0.482 38 V N 1.095 120.885 119.914 -0.207 0.000 2.341 38 V HA -0.067 4.053 4.120 -0.000 0.000 0.240 38 V C 2.527 178.412 176.094 -0.348 0.000 1.035 38 V CA 0.782 62.912 62.300 -0.283 0.000 1.033 38 V CB -0.283 31.308 31.823 -0.386 0.000 0.678 38 V HN 0.094 nan 8.190 nan 0.000 0.464 39 L N 0.425 121.375 121.223 -0.455 0.000 2.341 39 L HA 0.244 4.584 4.340 -0.000 0.000 0.214 39 L C 1.769 178.447 176.870 -0.319 0.000 1.115 39 L CA 1.012 55.602 54.840 -0.415 0.000 0.820 39 L CB -0.542 41.215 42.059 -0.504 0.000 0.944 39 L HN 0.642 nan 8.230 nan 0.000 0.452 40 G N 0.716 109.346 108.800 -0.285 0.000 2.147 40 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 40 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 40 G C 0.225 174.866 174.900 -0.432 0.000 1.005 40 G CA -0.158 44.756 45.100 -0.311 0.000 0.713 40 G HN 0.201 nan 8.290 nan 0.000 0.515 41 L N 0.895 121.917 121.223 -0.334 0.000 2.473 41 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 41 L C 1.063 177.692 176.870 -0.402 0.000 1.215 41 L CA -0.556 54.103 54.840 -0.301 0.000 0.823 41 L CB 0.361 42.317 42.059 -0.172 0.000 1.099 41 L HN 0.225 nan 8.230 nan 0.000 0.483 42 H N 1.163 120.237 119.070 0.007 0.000 2.489 42 H HA 0.220 4.776 4.556 -0.000 0.000 0.322 42 H C -0.608 174.731 175.328 0.017 0.000 1.091 42 H CA -0.738 55.324 56.048 0.025 0.000 1.291 42 H CB 1.578 31.373 29.762 0.054 0.000 1.436 42 H HN 0.201 nan 8.280 nan 0.000 0.480 43 V N 3.417 123.382 119.914 0.084 0.000 2.427 43 V HA -0.054 4.066 4.120 -0.000 0.000 0.268 43 V C 1.048 177.177 176.094 0.059 0.000 1.046 43 V CA 0.252 62.586 62.300 0.057 0.000 0.970 43 V CB 0.968 32.806 31.823 0.024 0.000 1.001 43 V HN 0.835 nan 8.190 nan 0.000 0.476 44 S N 3.623 119.345 115.700 0.037 0.000 2.458 44 S HA 0.143 4.613 4.470 -0.000 0.000 0.223 44 S C -0.068 174.580 174.600 0.080 0.000 1.019 44 S CA 0.500 58.674 58.200 -0.043 0.000 0.937 44 S CB 0.041 63.025 63.200 -0.359 0.000 0.788 44 S HN 0.777 nan 8.310 nan 0.000 0.511 45 Y N 0.823 121.125 120.300 0.003 0.000 2.583 45 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 45 Y C -1.938 174.034 175.900 0.121 0.000 1.185 45 Y CA -1.067 57.045 58.100 0.020 0.000 1.107 45 Y CB 0.633 39.041 38.460 -0.086 0.000 1.344 45 Y HN 0.184 nan 8.280 nan 0.000 0.463 46 E N 3.057 122.708 120.200 -0.915 0.000 2.388 46 E HA 0.570 4.920 4.350 -0.000 0.000 0.280 46 E C -2.121 174.095 176.600 -0.639 0.000 1.019 46 E CA -0.804 55.305 56.400 -0.486 0.000 0.806 46 E CB 2.854 32.451 29.700 -0.173 0.000 1.246 46 E HN 0.536 nan 8.360 nan 0.000 0.443 47 D N 0.325 120.580 120.400 -0.241 0.000 3.076 47 D HA 0.111 4.750 4.640 -0.000 0.000 0.301 47 D C 0.532 176.813 176.300 -0.032 0.000 1.260 47 D CA -0.488 53.442 54.000 -0.117 0.000 1.027 47 D CB -0.054 40.757 40.800 0.019 0.000 1.370 47 D HN 0.452 nan 8.370 nan 0.000 0.602 48 E N -0.306 119.895 120.200 0.002 0.000 2.502 48 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 48 E C -0.004 176.608 176.600 0.019 0.000 1.062 48 E CA 0.420 56.824 56.400 0.007 0.000 0.867 48 E CB -0.322 29.383 29.700 0.009 0.000 0.888 48 E HN 0.364 nan 8.360 nan 0.000 0.510 49 N N 0.207 118.931 118.700 0.040 0.000 2.317 49 N HA 0.090 4.830 4.740 -0.000 0.000 0.199 49 N C 0.089 175.619 175.510 0.033 0.000 1.145 49 N CA 0.188 53.261 53.050 0.039 0.000 0.882 49 N CB 0.956 39.476 38.487 0.054 0.000 1.113 49 N HN 0.172 nan 8.380 nan 0.000 0.486 50 Q N 0.092 119.930 119.800 0.063 0.000 2.462 50 Q HA 0.589 4.929 4.340 -0.000 0.000 0.285 50 Q C -1.254 174.773 176.000 0.045 0.000 1.035 50 Q CA -0.507 55.309 55.803 0.023 0.000 0.799 50 Q CB 3.106 31.886 28.738 0.069 0.000 1.452 50 Q HN -0.014 nan 8.270 nan 0.000 0.404 51 I N 1.314 121.841 120.570 -0.073 0.000 2.533 51 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 51 I C -1.537 174.508 176.117 -0.120 0.000 1.056 51 I CA -0.810 60.488 61.300 -0.004 0.000 1.057 51 I CB 1.428 39.405 38.000 -0.038 0.000 1.240 51 I HN 0.510 nan 8.210 nan 0.000 0.423 52 Y N 6.253 126.533 120.300 -0.034 0.000 2.328 52 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 52 Y C -0.325 175.546 175.900 -0.048 0.000 0.966 52 Y CA -0.585 57.471 58.100 -0.072 0.000 1.136 52 Y CB 1.390 39.857 38.460 0.012 0.000 1.170 52 Y HN 0.279 nan 8.280 nan 0.000 0.470 53 L N 4.746 126.008 121.223 0.064 0.000 2.341 53 L HA 0.786 5.126 4.340 -0.000 0.000 0.267 53 L C -0.495 176.451 176.870 0.126 0.000 1.009 53 L CA -1.146 53.735 54.840 0.067 0.000 0.819 53 L CB 2.438 44.499 42.059 0.002 0.000 1.323 53 L HN 0.618 nan 8.230 nan 0.000 0.425 54 R N -0.124 120.454 120.500 0.129 0.000 2.740 54 R HA 0.707 5.047 4.340 -0.000 0.000 0.273 54 R C -0.855 175.569 176.300 0.208 0.000 0.998 54 R CA -0.719 55.475 56.100 0.157 0.000 0.900 54 R CB 1.751 32.102 30.300 0.085 0.000 1.223 54 R HN 0.640 nan 8.270 nan 0.000 0.466 55 S N 1.018 116.858 115.700 0.233 0.000 2.624 55 S HA 0.137 4.607 4.470 -0.000 0.000 0.263 55 S C 0.698 175.465 174.600 0.278 0.000 1.287 55 S CA -0.733 57.626 58.200 0.264 0.000 0.990 55 S CB 0.370 63.755 63.200 0.309 0.000 0.950 55 S HN 0.592 nan 8.310 nan 0.000 0.561 56 F N 1.382 121.394 119.950 0.103 0.000 2.120 56 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 56 F C 2.131 177.950 175.800 0.032 0.000 1.095 56 F CA 1.965 59.970 58.000 0.008 0.000 1.249 56 F CB -0.339 38.697 39.000 0.059 0.000 0.995 56 F HN 0.763 nan 8.300 nan 0.000 0.480 57 E N -0.650 119.642 120.200 0.153 0.000 2.474 57 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 57 E C 0.266 176.899 176.600 0.055 0.000 1.039 57 E CA -0.162 56.277 56.400 0.065 0.000 0.881 57 E CB 0.096 29.897 29.700 0.168 0.000 0.970 57 E HN 0.206 nan 8.360 nan 0.000 0.486 58 E N 0.537 120.773 120.200 0.061 0.000 2.373 58 E HA -0.024 4.326 4.350 -0.000 0.000 0.267 58 E C 0.104 176.723 176.600 0.032 0.000 1.032 58 E CA -0.054 56.363 56.400 0.028 0.000 0.889 58 E CB 0.392 30.094 29.700 0.002 0.000 0.984 58 E HN 0.139 nan 8.360 nan 0.000 0.425 59 F N 3.987 123.868 119.950 -0.116 0.000 2.712 59 F HA 0.314 4.841 4.527 -0.000 0.000 0.297 59 F C 0.621 176.310 175.800 -0.186 0.000 1.114 59 F CA -0.636 57.265 58.000 -0.164 0.000 1.305 59 F CB -0.593 38.266 39.000 -0.234 0.000 1.086 59 F HN 0.373 nan 8.300 nan 0.000 0.599 60 I N -0.561 119.480 120.570 -0.882 0.000 3.138 60 I HA 0.090 4.259 4.170 -0.000 0.000 0.288 60 I C 2.150 178.121 176.117 -0.244 0.000 1.148 60 I CA -0.330 60.620 61.300 -0.583 0.000 1.315 60 I CB 0.199 37.872 38.000 -0.546 0.000 1.426 60 I HN 0.141 nan 8.210 nan 0.000 0.615 61 H N 2.037 120.946 119.070 -0.269 0.000 2.353 61 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 61 H C -0.074 175.216 175.328 -0.062 0.000 1.103 61 H CA 2.176 58.131 56.048 -0.155 0.000 1.293 61 H CB 0.136 29.826 29.762 -0.120 0.000 1.372 61 H HN 0.826 nan 8.280 nan 0.000 0.501 62 H N -3.344 115.694 119.070 -0.053 0.000 2.967 62 H HA 0.191 4.747 4.556 -0.000 0.000 0.318 62 H C -0.511 174.826 175.328 0.015 0.000 1.375 62 H CA -0.775 55.243 56.048 -0.050 0.000 1.132 62 H CB 0.619 30.390 29.762 0.015 0.000 1.848 62 H HN -0.004 nan 8.280 nan 0.000 0.524 63 N N -0.112 118.730 118.700 0.237 0.000 2.181 63 N HA 0.144 4.884 4.740 -0.000 0.000 0.207 63 N C -0.537 175.193 175.510 0.366 0.000 1.182 63 N CA 0.148 53.361 53.050 0.272 0.000 0.893 63 N CB 1.510 40.170 38.487 0.289 0.000 1.032 63 N HN 0.413 nan 8.380 nan 0.000 0.513 64 L N 0.616 122.030 121.223 0.319 0.000 2.565 64 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 64 L C -1.749 175.084 176.870 -0.063 0.000 0.932 64 L CA -0.586 54.365 54.840 0.185 0.000 0.878 64 L CB 2.148 44.312 42.059 0.174 0.000 1.333 64 L HN -0.317 nan 8.230 nan 0.000 0.409 65 V N 5.522 125.326 119.914 -0.184 0.000 2.487 65 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 65 V C -0.331 175.543 176.094 -0.366 0.000 1.028 65 V CA -0.563 61.431 62.300 -0.509 0.000 0.860 65 V CB 1.727 33.125 31.823 -0.708 0.000 0.991 65 V HN 0.583 nan 8.190 nan 0.000 0.427 66 L N 4.178 125.178 121.223 -0.371 0.000 2.272 66 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 66 L C 0.061 176.809 176.870 -0.203 0.000 1.032 66 L CA -0.035 54.654 54.840 -0.251 0.000 0.810 66 L CB 1.566 43.494 42.059 -0.218 0.000 1.205 66 L HN 0.585 nan 8.230 nan 0.000 0.422 67 T N 2.946 117.417 114.554 -0.138 0.000 2.809 67 T HA 0.195 4.545 4.350 -0.000 0.000 0.284 67 T C -0.181 174.496 174.700 -0.039 0.000 0.992 67 T CA -0.627 61.418 62.100 -0.091 0.000 0.957 67 T CB 1.544 70.360 68.868 -0.088 0.000 0.942 67 T HN 0.415 nan 8.240 nan 0.000 0.439 68 K N 2.428 122.815 120.400 -0.021 0.000 2.412 68 K HA 0.486 4.806 4.320 -0.000 0.000 0.281 68 K C 0.183 176.782 176.600 -0.001 0.000 1.027 68 K CA -0.059 56.225 56.287 -0.005 0.000 0.989 68 K CB 0.119 32.619 32.500 0.001 0.000 0.935 68 K HN 0.815 nan 8.250 nan 0.000 0.475 69 G N 3.398 112.199 108.800 0.001 0.000 2.623 69 G HA2 0.275 4.235 3.960 -0.000 0.000 0.290 69 G HA3 0.275 4.235 3.960 -0.000 0.000 0.290 69 G C -2.372 172.527 174.900 -0.001 0.000 1.437 69 G CA -0.965 44.135 45.100 0.001 0.000 0.798 69 G HN 0.458 nan 8.290 nan 0.000 0.488 70 P HA 0.023 nan 4.420 nan 0.000 0.219 70 P C 0.320 177.613 177.300 -0.013 0.000 1.150 70 P CA 0.789 63.884 63.100 -0.008 0.000 0.814 70 P CB 0.489 32.184 31.700 -0.008 0.000 0.787 71 V N 0.348 120.256 119.914 -0.010 0.000 2.577 71 V HA 0.533 4.653 4.120 -0.000 0.000 0.303 71 V C 0.134 176.227 176.094 -0.002 0.000 1.042 71 V CA -1.395 60.896 62.300 -0.015 0.000 0.872 71 V CB 1.469 33.282 31.823 -0.017 0.000 0.998 71 V HN 0.098 nan 8.190 nan 0.000 0.423 72 A N 3.802 126.613 122.820 -0.015 0.000 2.488 72 A HA 0.812 5.132 4.320 -0.000 0.000 0.249 72 A C 0.425 178.064 177.584 0.092 0.000 1.083 72 A CA 0.775 52.826 52.037 0.023 0.000 0.768 72 A CB 0.171 19.075 19.000 -0.160 0.000 1.017 72 A HN 1.911 nan 8.150 nan 0.000 0.496 73 A N 1.606 124.550 122.820 0.208 0.000 2.515 73 A HA 0.554 4.874 4.320 -0.000 0.000 0.292 73 A C -1.249 176.356 177.584 0.036 0.000 1.065 73 A CA -0.537 51.588 52.037 0.146 0.000 0.641 73 A CB 0.269 19.288 19.000 0.031 0.000 1.306 73 A HN 1.983 nan 8.150 nan 0.000 0.441 74 L N 0.567 121.764 121.223 -0.044 0.000 2.265 74 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 74 L C 0.956 177.759 176.870 -0.112 0.000 1.058 74 L CA 0.220 54.978 54.840 -0.136 0.000 0.809 74 L CB 0.785 42.768 42.059 -0.126 0.000 1.179 74 L HN 0.850 nan 8.230 nan 0.000 0.429 75 K N 3.937 124.261 120.400 -0.126 0.000 2.242 75 K HA 0.486 4.806 4.320 -0.000 0.000 0.200 75 K C -0.120 176.389 176.600 -0.151 0.000 1.050 75 K CA 0.697 56.917 56.287 -0.112 0.000 0.981 75 K CB 0.338 32.786 32.500 -0.087 0.000 0.795 75 K HN 0.783 nan 8.250 nan 0.000 0.477 76 A N 1.140 123.839 122.820 -0.201 0.000 2.577 76 A HA 0.433 4.752 4.320 -0.000 0.000 0.297 76 A C -1.362 175.955 177.584 -0.446 0.000 1.060 76 A CA -0.962 50.908 52.037 -0.277 0.000 0.697 76 A CB 0.923 19.759 19.000 -0.275 0.000 1.281 76 A HN 0.212 nan 8.150 nan 0.000 0.402 77 M N 1.672 120.930 119.600 -0.570 0.000 2.125 77 M HA 0.788 5.268 4.480 -0.000 0.000 0.321 77 M C -0.251 175.426 176.300 -1.039 0.000 0.983 77 M CA -0.512 54.159 55.300 -1.048 0.000 0.934 77 M CB 1.582 33.316 32.600 -1.443 0.000 1.542 77 M HN 0.999 nan 8.290 nan 0.000 0.424 78 A N 3.735 125.936 122.820 -1.032 0.000 2.305 78 A HA 0.881 5.201 4.320 -0.000 0.000 0.322 78 A C -1.446 175.748 177.584 -0.649 0.000 1.187 78 A CA -0.449 51.108 52.037 -0.800 0.000 0.825 78 A CB 0.581 18.998 19.000 -0.973 0.000 1.164 78 A HN 0.795 nan 8.150 nan 0.000 0.498 79 F N 0.969 120.777 119.950 -0.237 0.000 2.482 79 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 79 F C 0.694 176.333 175.800 -0.268 0.000 1.115 79 F CA -0.398 57.499 58.000 -0.172 0.000 0.955 79 F CB 1.859 40.740 39.000 -0.198 0.000 1.136 79 F HN 0.643 nan 8.300 nan 0.000 0.452 80 R N 2.396 122.762 120.500 -0.224 0.000 2.404 80 R HA 0.721 5.061 4.340 -0.000 0.000 0.291 80 R C -0.994 175.181 176.300 -0.209 0.000 1.025 80 R CA -0.602 55.089 56.100 -0.682 0.000 0.991 80 R CB 1.226 31.153 30.300 -0.622 0.000 1.053 80 R HN 0.624 nan 8.270 nan 0.000 0.479 81 V N 1.450 121.285 119.914 -0.131 0.000 2.975 81 V HA 0.417 4.537 4.120 -0.000 0.000 0.318 81 V C 1.242 177.445 176.094 0.182 0.000 1.077 81 V CA -0.843 61.495 62.300 0.063 0.000 1.000 81 V CB 1.751 33.643 31.823 0.114 0.000 1.066 81 V HN 0.928 nan 8.190 nan 0.000 0.452 82 R N 0.854 121.421 120.500 0.112 0.000 2.120 82 R HA 0.015 4.355 4.340 -0.000 0.000 0.234 82 R C 0.801 177.137 176.300 0.060 0.000 1.123 82 R CA 1.670 57.849 56.100 0.131 0.000 0.975 82 R CB -0.033 30.286 30.300 0.032 0.000 0.866 82 R HN 1.058 nan 8.270 nan 0.000 0.446 83 T N -5.175 109.316 114.554 -0.105 0.000 2.864 83 T HA 0.359 4.709 4.350 -0.000 0.000 0.299 83 T C -2.486 171.981 174.700 -0.388 0.000 1.166 83 T CA -1.874 59.938 62.100 -0.481 0.000 1.007 83 T CB 2.261 70.971 68.868 -0.264 0.000 1.219 83 T HN -0.262 nan 8.240 nan 0.000 0.506 84 P HA -0.008 nan 4.420 nan 0.000 0.218 84 P C 0.995 178.277 177.300 -0.030 0.000 1.148 84 P CA 0.992 64.011 63.100 -0.135 0.000 0.822 84 P CB 0.072 31.694 31.700 -0.131 0.000 0.784 85 E N -0.690 119.463 120.200 -0.078 0.000 2.204 85 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 85 E C 1.625 178.219 176.600 -0.010 0.000 0.989 85 E CA 0.833 57.214 56.400 -0.031 0.000 0.824 85 E CB -0.901 28.771 29.700 -0.047 0.000 0.756 85 E HN 0.312 nan 8.360 nan 0.000 0.477 86 D N -0.115 120.275 120.400 -0.017 0.000 2.218 86 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 86 D C 1.730 178.043 176.300 0.021 0.000 0.976 86 D CA 0.695 54.687 54.000 -0.014 0.000 0.853 86 D CB 0.219 41.011 40.800 -0.014 0.000 0.939 86 D HN 0.089 nan 8.370 nan 0.000 0.481 87 V N 1.611 121.577 119.914 0.087 0.000 2.343 87 V HA -0.204 3.915 4.120 -0.000 0.000 0.247 87 V C 2.008 178.167 176.094 0.108 0.000 1.051 87 V CA 1.542 63.931 62.300 0.148 0.000 1.036 87 V CB -0.307 31.642 31.823 0.209 0.000 0.654 87 V HN 0.066 nan 8.190 nan 0.000 0.451 88 D N 0.183 120.629 120.400 0.078 0.000 2.117 88 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 88 D C 2.244 178.577 176.300 0.054 0.000 0.987 88 D CA 1.224 55.265 54.000 0.068 0.000 0.829 88 D CB -0.174 40.654 40.800 0.047 0.000 0.961 88 D HN 0.444 nan 8.370 nan 0.000 0.460 89 K N 0.854 121.267 120.400 0.022 0.000 2.063 89 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 89 K C 2.199 178.807 176.600 0.013 0.000 1.048 89 K CA 1.126 57.419 56.287 0.010 0.000 0.928 89 K CB -0.096 32.383 32.500 -0.035 0.000 0.713 89 K HN 0.013 nan 8.250 nan 0.000 0.442 90 A N 1.694 124.484 122.820 -0.049 0.000 1.883 90 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 90 A C 2.130 179.809 177.584 0.159 0.000 1.186 90 A CA 1.901 53.880 52.037 -0.097 0.000 0.624 90 A CB -0.564 18.261 19.000 -0.291 0.000 0.822 90 A HN 0.434 nan 8.150 nan 0.000 0.444 91 E N -0.299 119.997 120.200 0.159 0.000 2.058 91 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 91 E C 2.172 178.876 176.600 0.173 0.000 0.997 91 E CA 1.178 57.695 56.400 0.194 0.000 0.801 91 E CB -0.287 29.505 29.700 0.154 0.000 0.746 91 E HN 0.537 nan 8.360 nan 0.000 0.450 92 A N 0.290 123.186 122.820 0.126 0.000 1.877 92 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 92 A C 2.082 179.724 177.584 0.096 0.000 1.186 92 A CA 1.607 53.700 52.037 0.092 0.000 0.620 92 A CB -1.125 17.914 19.000 0.065 0.000 0.822 92 A HN 0.570 nan 8.150 nan 0.000 0.443 93 Y N -1.070 119.206 120.300 -0.040 0.000 2.081 93 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 93 Y C 2.237 178.038 175.900 -0.164 0.000 1.163 93 Y CA 2.399 60.418 58.100 -0.136 0.000 1.135 93 Y CB -0.464 37.854 38.460 -0.238 0.000 0.970 93 Y HN 0.399 nan 8.280 nan 0.000 0.498 94 Y N -0.136 120.315 120.300 0.253 0.000 2.373 94 Y HA -0.168 4.382 4.550 -0.000 0.000 0.293 94 Y C 2.535 178.478 175.900 0.071 0.000 1.129 94 Y CA 1.460 59.668 58.100 0.180 0.000 1.226 94 Y CB -0.391 38.194 38.460 0.208 0.000 1.000 94 Y HN 0.236 nan 8.280 nan 0.000 0.549 95 Q N -0.163 119.743 119.800 0.177 0.000 2.123 95 Q HA -0.212 4.127 4.340 -0.000 0.000 0.199 95 Q C 2.071 178.086 176.000 0.024 0.000 0.966 95 Q CA 1.323 57.185 55.803 0.099 0.000 0.845 95 Q CB -0.037 28.753 28.738 0.087 0.000 0.907 95 Q HN 0.528 nan 8.270 nan 0.000 0.439 96 E N 0.446 120.625 120.200 -0.034 0.000 2.268 96 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 96 E C 1.467 177.999 176.600 -0.113 0.000 0.995 96 E CA 0.413 56.758 56.400 -0.092 0.000 0.836 96 E CB 0.145 29.748 29.700 -0.162 0.000 0.763 96 E HN 0.327 nan 8.360 nan 0.000 0.491 97 L N -0.528 120.627 121.223 -0.114 0.000 2.599 97 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 97 L C 1.222 178.076 176.870 -0.026 0.000 1.141 97 L CA 0.462 55.245 54.840 -0.094 0.000 0.877 97 L CB 0.192 42.194 42.059 -0.095 0.000 1.009 97 L HN 0.358 nan 8.230 nan 0.000 0.447 98 G N -0.381 108.420 108.800 0.002 0.000 2.149 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 98 G C 0.043 174.962 174.900 0.033 0.000 1.018 98 G CA -0.066 45.040 45.100 0.011 0.000 0.728 98 G HN 0.319 nan 8.290 nan 0.000 0.508 99 C N -0.080 119.270 119.300 0.083 0.000 2.366 99 C HA 0.716 5.176 4.460 -0.000 0.000 0.345 99 C C 1.176 176.213 174.990 0.078 0.000 1.209 99 C CA -0.979 58.092 59.018 0.088 0.000 2.050 99 C CB 1.201 29.047 27.740 0.176 0.000 2.359 99 C HN 0.708 nan 8.230 nan 0.000 0.527 100 R N 1.625 122.149 120.500 0.040 0.000 2.537 100 R HA 0.406 4.746 4.340 -0.000 0.000 0.280 100 R C 0.097 176.430 176.300 0.055 0.000 1.058 100 R CA 0.625 56.748 56.100 0.039 0.000 1.057 100 R CB 0.461 30.770 30.300 0.015 0.000 0.973 100 R HN 0.983 nan 8.270 nan 0.000 0.438 101 T N 0.247 114.850 114.554 0.081 0.000 2.896 101 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 101 T C -0.903 173.875 174.700 0.129 0.000 1.108 101 T CA -0.964 61.201 62.100 0.108 0.000 1.004 101 T CB 1.983 70.940 68.868 0.149 0.000 1.159 101 T HN 0.647 nan 8.240 nan 0.000 0.499 102 E N 0.449 120.759 120.200 0.182 0.000 2.287 102 E HA 0.464 4.814 4.350 -0.000 0.000 0.274 102 E C -1.424 175.395 176.600 0.364 0.000 0.896 102 E CA -0.716 55.834 56.400 0.249 0.000 0.788 102 E CB 2.051 31.928 29.700 0.295 0.000 1.244 102 E HN 0.605 nan 8.360 nan 0.000 0.408 103 R N 2.928 123.578 120.500 0.250 0.000 2.460 103 R HA 0.456 4.795 4.340 -0.000 0.000 0.303 103 R C -1.030 175.326 176.300 0.094 0.000 0.968 103 R CA -0.323 55.915 56.100 0.230 0.000 0.889 103 R CB 0.955 31.352 30.300 0.162 0.000 1.123 103 R HN 0.415 nan 8.270 nan 0.000 0.455 104 R N 4.050 124.571 120.500 0.035 0.000 2.473 104 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 104 R C 0.107 176.378 176.300 -0.048 0.000 1.002 104 R CA -0.666 55.328 56.100 -0.177 0.000 0.884 104 R CB 1.633 31.530 30.300 -0.670 0.000 1.173 104 R HN 0.637 nan 8.270 nan 0.000 0.464 105 K N 0.621 121.008 120.400 -0.021 0.000 2.280 105 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 105 K C 0.269 176.871 176.600 0.004 0.000 1.047 105 K CA 1.010 57.309 56.287 0.020 0.000 0.942 105 K CB 0.269 32.779 32.500 0.017 0.000 0.739 105 K HN 0.444 nan 8.250 nan 0.000 0.457 106 D N -0.019 120.351 120.400 -0.051 0.000 2.363 106 D HA 0.103 4.743 4.640 -0.000 0.000 0.214 106 D C 0.513 176.769 176.300 -0.073 0.000 1.093 106 D CA 0.350 54.314 54.000 -0.059 0.000 0.837 106 D CB 0.712 41.465 40.800 -0.079 0.000 0.948 106 D HN 0.260 nan 8.370 nan 0.000 0.507 107 G N 0.576 109.339 108.800 -0.063 0.000 2.758 107 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.686 107 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.686 107 G C 0.028 174.866 174.900 -0.103 0.000 1.389 107 G CA -0.773 44.331 45.100 0.006 0.000 0.845 107 G HN 0.129 nan 8.290 nan 0.000 0.572 108 F N 0.103 120.071 119.950 0.030 0.000 2.746 108 F HA 0.414 4.941 4.527 -0.000 0.000 0.297 108 F C 1.621 177.435 175.800 0.022 0.000 1.113 108 F CA 0.774 58.793 58.000 0.032 0.000 1.367 108 F CB 0.503 39.534 39.000 0.051 0.000 1.111 108 F HN 0.801 nan 8.300 nan 0.000 0.590 109 V N -3.440 116.584 119.914 0.183 0.000 3.159 109 V HA 0.467 4.587 4.120 -0.000 0.000 0.308 109 V C -0.362 175.739 176.094 0.012 0.000 1.190 109 V CA -1.906 60.473 62.300 0.132 0.000 1.037 109 V CB 1.623 33.520 31.823 0.124 0.000 1.060 109 V HN -0.145 nan 8.190 nan 0.000 0.437 110 K N 0.828 121.183 120.400 -0.075 0.000 2.380 110 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 110 K C 1.259 177.520 176.600 -0.565 0.000 0.990 110 K CA 0.788 56.799 56.287 -0.460 0.000 0.946 110 K CB 0.368 32.330 32.500 -0.896 0.000 0.937 110 K HN 1.722 nan 8.250 nan 0.000 0.491 111 G N 0.872 109.249 108.800 -0.705 0.000 2.212 111 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.266 111 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.266 111 G C 0.048 174.739 174.900 -0.348 0.000 0.978 111 G CA -0.060 44.571 45.100 -0.782 0.000 0.632 111 G HN 0.415 nan 8.290 nan 0.000 0.537 112 I N 1.317 121.740 120.570 -0.245 0.000 2.433 112 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 112 I C 1.312 177.389 176.117 -0.066 0.000 1.001 112 I CA -0.042 61.134 61.300 -0.207 0.000 1.119 112 I CB 0.964 38.796 38.000 -0.280 0.000 1.289 112 I HN 0.111 nan 8.210 nan 0.000 0.438 113 G N 4.007 112.823 108.800 0.026 0.000 2.928 113 G HA2 0.020 3.979 3.960 -0.000 0.000 0.163 113 G HA3 0.020 3.979 3.960 -0.000 0.000 0.163 113 G C -0.397 174.588 174.900 0.141 0.000 1.573 113 G CA -0.124 45.022 45.100 0.078 0.000 1.084 113 G HN 0.572 nan 8.290 nan 0.000 0.569 114 D N 0.673 121.177 120.400 0.173 0.000 2.451 114 D HA 0.416 5.056 4.640 -0.000 0.000 0.254 114 D C 0.111 176.588 176.300 0.295 0.000 1.204 114 D CA 0.753 54.869 54.000 0.193 0.000 0.896 114 D CB 0.253 41.160 40.800 0.178 0.000 1.136 114 D HN 0.535 nan 8.370 nan 0.000 0.499 115 A N 3.546 126.556 122.820 0.318 0.000 2.539 115 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 115 A C -1.695 176.184 177.584 0.493 0.000 1.073 115 A CA -0.859 51.446 52.037 0.447 0.000 0.700 115 A CB 1.478 20.781 19.000 0.505 0.000 1.296 115 A HN 0.550 nan 8.150 nan 0.000 0.405 116 L N 1.148 122.644 121.223 0.456 0.000 2.349 116 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 116 L C -0.244 176.786 176.870 0.267 0.000 0.996 116 L CA -0.097 54.983 54.840 0.399 0.000 0.825 116 L CB 1.340 43.620 42.059 0.368 0.000 1.243 116 L HN 0.769 nan 8.230 nan 0.000 0.412 117 R N 3.699 124.259 120.500 0.101 0.000 2.604 117 R HA 0.868 5.208 4.340 -0.000 0.000 0.287 117 R C -1.155 175.135 176.300 -0.017 0.000 0.970 117 R CA -0.696 55.322 56.100 -0.137 0.000 0.946 117 R CB 2.169 32.102 30.300 -0.613 0.000 1.127 117 R HN 0.587 nan 8.270 nan 0.000 0.473 118 V N -1.578 118.303 119.914 -0.054 0.000 3.159 118 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 118 V C -0.902 175.124 176.094 -0.114 0.000 1.190 118 V CA -1.001 61.255 62.300 -0.074 0.000 1.037 118 V CB 2.375 34.087 31.823 -0.186 0.000 1.060 118 V HN 0.751 nan 8.190 nan 0.000 0.437 119 E N 2.957 123.098 120.200 -0.099 0.000 2.079 119 E HA 0.234 4.584 4.350 -0.000 0.000 0.252 119 E C -0.727 175.798 176.600 -0.126 0.000 0.992 119 E CA -0.471 55.861 56.400 -0.113 0.000 0.829 119 E CB 0.629 30.278 29.700 -0.086 0.000 1.158 119 E HN 0.913 nan 8.360 nan 0.000 0.435 120 D N 2.760 123.046 120.400 -0.190 0.000 2.335 120 D HA -0.034 4.606 4.640 -0.000 0.000 0.236 120 D C -1.600 174.604 176.300 -0.160 0.000 1.297 120 D CA -1.429 52.477 54.000 -0.156 0.000 0.906 120 D CB 0.638 41.283 40.800 -0.258 0.000 1.164 120 D HN 0.038 nan 8.370 nan 0.000 0.469 121 P HA -0.060 nan 4.420 nan 0.000 0.220 121 P C 0.963 178.124 177.300 -0.233 0.000 1.144 121 P CA 1.160 64.086 63.100 -0.290 0.000 0.800 121 P CB 0.051 31.437 31.700 -0.523 0.000 0.772 122 L N -3.477 117.634 121.223 -0.187 0.000 2.607 122 L HA 0.346 4.686 4.340 -0.000 0.000 0.228 122 L C 1.480 178.235 176.870 -0.192 0.000 1.123 122 L CA 0.601 55.414 54.840 -0.045 0.000 0.890 122 L CB -0.534 41.672 42.059 0.246 0.000 1.103 122 L HN 0.111 nan 8.230 nan 0.000 0.468 123 G N 0.001 108.653 108.800 -0.247 0.000 2.176 123 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 123 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 123 G C 0.020 174.601 174.900 -0.531 0.000 0.986 123 G CA -0.531 44.340 45.100 -0.382 0.000 0.643 123 G HN 0.151 nan 8.290 nan 0.000 0.522 124 F N 2.070 121.892 119.950 -0.213 0.000 2.384 124 F HA 0.496 5.023 4.527 -0.000 0.000 0.338 124 F C -1.485 174.198 175.800 -0.194 0.000 1.103 124 F CA -2.237 55.643 58.000 -0.199 0.000 1.157 124 F CB 1.368 40.242 39.000 -0.210 0.000 1.167 124 F HN -0.137 nan 8.300 nan 0.000 0.529 125 P HA 0.083 nan 4.420 nan 0.000 0.262 125 P C -1.189 176.135 177.300 0.040 0.000 1.620 125 P CA -0.026 63.050 63.100 -0.039 0.000 1.089 125 P CB -0.067 31.573 31.700 -0.099 0.000 1.601 126 Y N 1.421 121.626 120.300 -0.158 0.000 2.316 126 Y HA 0.421 4.971 4.550 -0.000 0.000 0.324 126 Y C 1.104 176.792 175.900 -0.352 0.000 1.267 126 Y CA -1.289 56.663 58.100 -0.248 0.000 1.311 126 Y CB 1.091 39.454 38.460 -0.162 0.000 1.267 126 Y HN 0.380 nan 8.280 nan 0.000 0.516 127 E N 1.687 121.664 120.200 -0.372 0.000 2.314 127 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 127 E C -2.136 174.218 176.600 -0.411 0.000 0.884 127 E CA -0.499 55.729 56.400 -0.286 0.000 0.753 127 E CB 1.213 30.780 29.700 -0.221 0.000 1.213 127 E HN 0.362 nan 8.360 nan 0.000 0.432 128 F N 4.333 124.431 119.950 0.246 0.000 2.507 128 F HA 0.596 5.123 4.527 -0.000 0.000 0.325 128 F C -0.477 175.527 175.800 0.340 0.000 1.116 128 F CA -0.671 57.479 58.000 0.251 0.000 0.930 128 F CB 1.352 40.475 39.000 0.204 0.000 1.146 128 F HN 0.426 nan 8.300 nan 0.000 0.447 129 F N 1.459 121.598 119.950 0.315 0.000 2.693 129 F HA 0.576 5.103 4.527 -0.000 0.000 0.309 129 F C -1.078 174.880 175.800 0.264 0.000 1.129 129 F CA -1.278 56.886 58.000 0.273 0.000 0.948 129 F CB 1.126 40.258 39.000 0.220 0.000 1.315 129 F HN 0.379 nan 8.300 nan 0.000 0.447 130 F N 0.713 120.745 119.950 0.138 0.000 2.532 130 F HA 0.479 5.006 4.527 -0.000 0.000 0.276 130 F C 0.373 176.331 175.800 0.263 0.000 0.911 130 F CA 0.370 58.385 58.000 0.024 0.000 1.196 130 F CB 0.091 39.129 39.000 0.064 0.000 1.087 130 F HN 0.504 nan 8.300 nan 0.000 0.775 131 E N 1.780 122.132 120.200 0.254 0.000 2.384 131 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 131 E C -0.503 176.193 176.600 0.160 0.000 1.012 131 E CA 0.372 56.858 56.400 0.144 0.000 0.901 131 E CB 0.861 30.717 29.700 0.260 0.000 0.967 131 E HN 0.175 nan 8.360 nan 0.000 0.435 132 T N 1.439 116.030 114.554 0.063 0.000 2.957 132 T HA 0.145 4.495 4.350 -0.000 0.000 0.336 132 T C -0.943 173.813 174.700 0.094 0.000 1.462 132 T CA -0.753 61.368 62.100 0.035 0.000 1.073 132 T CB 1.399 70.297 68.868 0.049 0.000 1.319 132 T HN 0.332 nan 8.240 nan 0.000 0.485 133 T N 4.657 119.234 114.554 0.038 0.000 2.870 133 T HA 0.295 4.645 4.350 -0.000 0.000 0.300 133 T C -0.177 174.687 174.700 0.272 0.000 0.989 133 T CA 0.016 62.178 62.100 0.104 0.000 1.139 133 T CB -0.113 68.768 68.868 0.022 0.000 0.920 133 T HN 0.499 nan 8.240 nan 0.000 0.537 134 H N 1.262 120.382 119.070 0.084 0.000 2.562 134 H HA 0.505 5.061 4.556 -0.000 0.000 0.352 134 H C 0.506 175.901 175.328 0.112 0.000 1.125 134 H CA -0.762 55.370 56.048 0.140 0.000 1.379 134 H CB 0.515 30.393 29.762 0.194 0.000 1.464 134 H HN 0.469 nan 8.280 nan 0.000 0.563 135 V N -0.570 119.458 119.914 0.191 0.000 3.155 135 V HA 0.374 4.494 4.120 -0.000 0.000 0.313 135 V C 0.307 176.458 176.094 0.095 0.000 1.162 135 V CA -1.358 61.011 62.300 0.115 0.000 1.048 135 V CB 1.912 33.762 31.823 0.044 0.000 1.092 135 V HN 0.778 nan 8.190 nan 0.000 0.447 136 E N 1.499 121.733 120.200 0.055 0.000 2.406 136 E HA 0.057 4.407 4.350 -0.000 0.000 0.258 136 E C 0.074 176.677 176.600 0.004 0.000 1.043 136 E CA -0.209 56.209 56.400 0.031 0.000 0.929 136 E CB 0.453 30.158 29.700 0.008 0.000 0.969 136 E HN 0.634 nan 8.360 nan 0.000 0.462 137 R N 4.973 125.484 120.500 0.019 0.000 2.370 137 R HA 0.060 4.400 4.340 -0.000 0.000 0.309 137 R C 0.602 176.862 176.300 -0.066 0.000 1.059 137 R CA -0.146 55.953 56.100 -0.002 0.000 0.981 137 R CB 0.374 30.677 30.300 0.004 0.000 0.972 137 R HN 0.667 nan 8.270 nan 0.000 0.437 138 L N 5.307 126.381 121.223 -0.248 0.000 2.627 138 L HA 0.017 4.357 4.340 -0.000 0.000 0.232 138 L C 1.746 178.010 176.870 -1.010 0.000 1.150 138 L CA -0.252 54.271 54.840 -0.529 0.000 0.917 138 L CB -0.547 41.143 42.059 -0.615 0.000 1.104 138 L HN 0.745 nan 8.230 nan 0.000 0.445 139 H N 0.015 118.619 119.070 -0.776 0.000 2.518 139 H HA -0.135 4.421 4.556 -0.000 0.000 0.292 139 H C 1.356 176.319 175.328 -0.608 0.000 1.068 139 H CA 1.204 56.818 56.048 -0.724 0.000 1.275 139 H CB -0.074 29.545 29.762 -0.240 0.000 1.375 139 H HN 0.440 nan 8.280 nan 0.000 0.563 140 M N 0.473 119.499 119.600 -0.956 0.000 2.412 140 M HA 0.203 4.683 4.480 -0.000 0.000 0.315 140 M C 0.131 176.107 176.300 -0.540 0.000 1.092 140 M CA -0.227 54.614 55.300 -0.765 0.000 0.974 140 M CB 0.907 33.186 32.600 -0.536 0.000 1.437 140 M HN -0.119 nan 8.290 nan 0.000 0.524 141 R N 0.673 120.885 120.500 -0.481 0.000 4.154 141 R HA 0.073 4.413 4.340 -0.000 0.000 0.186 141 R C 0.002 176.371 176.300 0.115 0.000 1.750 141 R CA 0.129 56.151 56.100 -0.130 0.000 1.431 141 R CB -1.129 29.110 30.300 -0.101 0.000 1.383 141 R HN 0.377 nan 8.270 nan 0.000 0.788 142 Y N 0.555 120.981 120.300 0.210 0.000 2.497 142 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 142 Y C 1.896 177.903 175.900 0.178 0.000 1.137 142 Y CA 1.140 59.357 58.100 0.194 0.000 1.285 142 Y CB -0.010 38.470 38.460 0.033 0.000 0.991 142 Y HN 0.397 nan 8.280 nan 0.000 0.556 143 D N -0.166 120.393 120.400 0.264 0.000 2.264 143 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 143 D C 1.513 177.933 176.300 0.201 0.000 0.966 143 D CA 1.098 55.211 54.000 0.189 0.000 0.864 143 D CB -0.471 40.407 40.800 0.129 0.000 0.933 143 D HN 0.387 nan 8.370 nan 0.000 0.499 144 L N -1.263 120.113 121.223 0.255 0.000 2.556 144 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 144 L C 0.518 177.557 176.870 0.281 0.000 1.089 144 L CA -0.541 54.460 54.840 0.269 0.000 0.864 144 L CB -0.308 41.935 42.059 0.306 0.000 1.067 144 L HN -0.123 nan 8.230 nan 0.000 0.477 145 Y N 3.050 123.418 120.300 0.113 0.000 2.802 145 Y HA -0.088 4.462 4.550 -0.000 0.000 0.333 145 Y C 1.148 177.020 175.900 -0.045 0.000 1.244 145 Y CA -0.420 57.609 58.100 -0.118 0.000 1.558 145 Y CB 0.348 38.799 38.460 -0.014 0.000 1.233 145 Y HN 0.124 nan 8.280 nan 0.000 0.547 146 S N 3.560 119.053 115.700 -0.344 0.000 2.693 146 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 146 S C 1.044 175.458 174.600 -0.311 0.000 1.192 146 S CA -0.548 57.516 58.200 -0.228 0.000 0.994 146 S CB 1.596 64.667 63.200 -0.216 0.000 1.012 146 S HN 0.878 nan 8.310 nan 0.000 0.550 147 A N 0.408 123.155 122.820 -0.123 0.000 2.172 147 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 147 A C 1.505 179.027 177.584 -0.105 0.000 1.154 147 A CA 0.974 52.984 52.037 -0.044 0.000 0.701 147 A CB -1.084 17.927 19.000 0.019 0.000 0.789 147 A HN 1.277 nan 8.150 nan 0.000 0.465 148 G N -0.640 108.038 108.800 -0.203 0.000 4.250 148 G HA2 0.386 4.346 3.960 -0.000 0.000 0.295 148 G HA3 0.386 4.346 3.960 -0.000 0.000 0.295 148 G C -0.218 174.507 174.900 -0.292 0.000 1.081 148 G CA -0.186 44.795 45.100 -0.198 0.000 0.854 148 G HN 0.294 nan 8.290 nan 0.000 0.524 149 E N 1.068 120.977 120.200 -0.485 0.000 2.652 149 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 149 E C 0.218 176.614 176.600 -0.340 0.000 0.952 149 E CA 0.275 56.343 56.400 -0.554 0.000 0.947 149 E CB 0.189 29.204 29.700 -1.143 0.000 0.912 149 E HN 0.234 nan 8.360 nan 0.000 0.489 150 L N 5.635 126.725 121.223 -0.223 0.000 2.265 150 L HA 0.152 4.492 4.340 -0.000 0.000 0.288 150 L C 1.253 178.124 176.870 0.002 0.000 1.058 150 L CA -0.595 54.182 54.840 -0.104 0.000 0.809 150 L CB 0.996 42.940 42.059 -0.191 0.000 1.179 150 L HN 0.605 nan 8.230 nan 0.000 0.429 151 V N 0.659 120.586 119.914 0.023 0.000 3.125 151 V HA 0.274 4.394 4.120 -0.000 0.000 0.249 151 V C 0.830 177.032 176.094 0.181 0.000 1.113 151 V CA 0.252 62.610 62.300 0.098 0.000 1.106 151 V CB -0.181 31.562 31.823 -0.133 0.000 0.768 151 V HN 0.814 nan 8.190 nan 0.000 0.468 152 R N -0.232 120.382 120.500 0.190 0.000 2.739 152 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 152 R C -1.797 174.589 176.300 0.145 0.000 1.010 152 R CA -0.839 55.358 56.100 0.162 0.000 0.897 152 R CB 2.314 32.675 30.300 0.102 0.000 1.236 152 R HN 0.239 nan 8.270 nan 0.000 0.466 153 L N 0.940 122.145 121.223 -0.029 0.000 2.292 153 L HA 0.298 4.638 4.340 -0.000 0.000 0.284 153 L C 0.027 176.684 176.870 -0.355 0.000 1.065 153 L CA 0.509 55.100 54.840 -0.414 0.000 0.806 153 L CB 1.326 43.127 42.059 -0.430 0.000 1.175 153 L HN 0.771 nan 8.230 nan 0.000 0.431 154 D N 1.812 121.926 120.400 -0.478 0.000 2.525 154 D HA 0.116 4.756 4.640 -0.000 0.000 0.248 154 D C -0.236 175.791 176.300 -0.455 0.000 1.000 154 D CA 1.008 54.789 54.000 -0.365 0.000 0.923 154 D CB 0.364 40.998 40.800 -0.277 0.000 1.101 154 D HN 0.759 nan 8.370 nan 0.000 0.493 155 H N -3.201 115.445 119.070 -0.706 0.000 2.917 155 H HA 0.285 4.841 4.556 -0.000 0.000 0.299 155 H C -1.540 173.358 175.328 -0.717 0.000 1.418 155 H CA -0.841 54.728 56.048 -0.798 0.000 1.138 155 H CB -0.125 29.130 29.762 -0.846 0.000 1.830 155 H HN -0.091 nan 8.280 nan 0.000 0.514 156 F N 0.271 120.177 119.950 -0.073 0.000 2.575 156 F HA 0.473 4.999 4.527 -0.000 0.000 0.330 156 F C 0.336 176.076 175.800 -0.101 0.000 1.056 156 F CA -0.918 56.986 58.000 -0.159 0.000 0.964 156 F CB 1.598 40.467 39.000 -0.217 0.000 1.258 156 F HN 0.540 nan 8.300 nan 0.000 0.484 157 N N 1.180 119.821 118.700 -0.098 0.000 2.454 157 N HA 0.216 4.956 4.740 -0.000 0.000 0.291 157 N C -1.807 173.567 175.510 -0.227 0.000 1.079 157 N CA -0.429 52.462 53.050 -0.265 0.000 0.893 157 N CB 1.727 39.834 38.487 -0.635 0.000 1.512 157 N HN 0.716 nan 8.380 nan 0.000 0.497 158 Q N 1.270 120.920 119.800 -0.251 0.000 2.245 158 Q HA 0.525 4.865 4.340 -0.000 0.000 0.256 158 Q C -0.441 175.481 176.000 -0.130 0.000 0.942 158 Q CA -0.982 54.651 55.803 -0.284 0.000 0.896 158 Q CB 2.574 30.898 28.738 -0.690 0.000 1.272 158 Q HN 0.279 nan 8.270 nan 0.000 0.442 159 V N 1.584 121.541 119.914 0.072 0.000 2.427 159 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 159 V C -0.078 176.138 176.094 0.203 0.000 1.034 159 V CA -0.348 62.012 62.300 0.100 0.000 0.893 159 V CB 1.525 33.411 31.823 0.105 0.000 0.982 159 V HN 0.806 nan 8.190 nan 0.000 0.452 160 T N 5.577 120.196 114.554 0.109 0.000 2.982 160 T HA 0.451 4.801 4.350 -0.000 0.000 0.321 160 T C -2.325 172.403 174.700 0.046 0.000 1.229 160 T CA -1.226 60.945 62.100 0.119 0.000 1.044 160 T CB 2.378 71.345 68.868 0.165 0.000 1.184 160 T HN 0.401 nan 8.240 nan 0.000 0.477 161 P HA 0.051 nan 4.420 nan 0.000 0.217 161 P C -0.014 177.281 177.300 -0.009 0.000 1.150 161 P CA 0.869 63.973 63.100 0.006 0.000 0.832 161 P CB 0.217 31.914 31.700 -0.005 0.000 0.787 162 D N -0.826 119.569 120.400 -0.009 0.000 2.464 162 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 162 D C 1.087 177.373 176.300 -0.023 0.000 1.104 162 D CA -0.470 53.515 54.000 -0.025 0.000 0.883 162 D CB 0.948 41.734 40.800 -0.023 0.000 1.050 162 D HN -0.275 nan 8.370 nan 0.000 0.524 163 V N 5.136 125.024 119.914 -0.043 0.000 2.307 163 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 163 V C -0.831 175.243 176.094 -0.033 0.000 1.045 163 V CA 1.436 63.709 62.300 -0.044 0.000 1.024 163 V CB -1.007 30.780 31.823 -0.060 0.000 0.651 163 V HN 0.475 nan 8.190 nan 0.000 0.449 164 P HA -0.183 nan 4.420 nan 0.000 0.215 164 P C 1.760 179.061 177.300 0.001 0.000 1.153 164 P CA 1.483 64.568 63.100 -0.026 0.000 0.853 164 P CB -0.094 31.579 31.700 -0.046 0.000 0.788 165 R N -0.296 120.204 120.500 -0.000 0.000 2.080 165 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 165 R C 2.379 178.718 176.300 0.065 0.000 1.137 165 R CA 2.151 58.263 56.100 0.020 0.000 0.943 165 R CB -1.302 28.999 30.300 0.002 0.000 0.846 165 R HN 0.172 nan 8.270 nan 0.000 0.431 166 G N 0.420 109.260 108.800 0.068 0.000 2.422 166 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 166 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 166 G C 1.475 176.445 174.900 0.116 0.000 1.140 166 G CA 0.603 45.792 45.100 0.147 0.000 0.775 166 G HN 0.357 nan 8.290 nan 0.000 0.545 167 R N 0.422 120.944 120.500 0.036 0.000 2.083 167 R HA -0.095 4.244 4.340 -0.000 0.000 0.237 167 R C 2.455 178.771 176.300 0.026 0.000 1.137 167 R CA 1.687 57.790 56.100 0.005 0.000 0.951 167 R CB -0.263 30.040 30.300 0.003 0.000 0.851 167 R HN 0.182 nan 8.270 nan 0.000 0.434 168 K N 0.211 120.645 120.400 0.057 0.000 2.009 168 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 168 K C 2.080 178.737 176.600 0.095 0.000 1.049 168 K CA 1.940 58.266 56.287 0.065 0.000 0.929 168 K CB -0.686 31.852 32.500 0.064 0.000 0.714 168 K HN 0.349 nan 8.250 nan 0.000 0.440 169 Y N 1.420 121.733 120.300 0.022 0.000 2.207 169 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 169 Y C 1.934 177.878 175.900 0.072 0.000 1.156 169 Y CA 1.517 59.645 58.100 0.046 0.000 1.182 169 Y CB -0.426 38.059 38.460 0.042 0.000 0.979 169 Y HN 0.035 nan 8.280 nan 0.000 0.521 170 L N -0.024 120.980 121.223 -0.365 0.000 2.179 170 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 170 L C 2.337 179.153 176.870 -0.090 0.000 1.096 170 L CA 1.278 55.869 54.840 -0.415 0.000 0.779 170 L CB -0.387 41.424 42.059 -0.413 0.000 0.922 170 L HN 0.246 nan 8.230 nan 0.000 0.443 171 E N -0.044 120.133 120.200 -0.038 0.000 2.072 171 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 171 E C 1.564 178.164 176.600 0.001 0.000 0.982 171 E CA 1.053 57.461 56.400 0.012 0.000 0.803 171 E CB 0.021 29.733 29.700 0.020 0.000 0.755 171 E HN 0.413 nan 8.360 nan 0.000 0.453 172 D N 0.818 121.223 120.400 0.008 0.000 2.218 172 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 172 D C 1.794 178.104 176.300 0.015 0.000 0.976 172 D CA 0.665 54.689 54.000 0.040 0.000 0.853 172 D CB -0.052 40.809 40.800 0.102 0.000 0.939 172 D HN 0.153 nan 8.370 nan 0.000 0.481 173 L N -0.621 120.568 121.223 -0.057 0.000 2.551 173 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 173 L C 1.461 178.233 176.870 -0.163 0.000 1.153 173 L CA 0.806 55.551 54.840 -0.157 0.000 0.851 173 L CB 0.033 42.006 42.059 -0.144 0.000 0.959 173 L HN 0.234 nan 8.230 nan 0.000 0.451 174 G N -1.323 107.414 108.800 -0.105 0.000 2.184 174 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.206 174 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.206 174 G C 0.144 174.894 174.900 -0.250 0.000 0.995 174 G CA -0.543 44.446 45.100 -0.185 0.000 0.651 174 G HN 0.122 nan 8.290 nan 0.000 0.511 175 F N 1.874 121.695 119.950 -0.215 0.000 2.471 175 F HA 0.602 5.129 4.527 -0.000 0.000 0.353 175 F C 1.404 177.099 175.800 -0.176 0.000 1.113 175 F CA 0.068 57.933 58.000 -0.224 0.000 1.262 175 F CB 0.693 39.578 39.000 -0.191 0.000 1.146 175 F HN -0.029 nan 8.300 nan 0.000 0.578 176 R N 1.796 122.268 120.500 -0.047 0.000 2.514 176 R HA 0.541 4.881 4.340 -0.000 0.000 0.301 176 R C -1.320 175.073 176.300 0.155 0.000 0.962 176 R CA -1.072 55.043 56.100 0.025 0.000 0.882 176 R CB 1.739 32.032 30.300 -0.012 0.000 1.143 176 R HN 0.327 nan 8.270 nan 0.000 0.452 177 V N 2.909 122.907 119.914 0.140 0.000 2.470 177 V HA -0.004 4.116 4.120 -0.000 0.000 0.276 177 V C 1.382 177.591 176.094 0.191 0.000 1.040 177 V CA 0.441 62.842 62.300 0.168 0.000 1.008 177 V CB 1.074 32.978 31.823 0.134 0.000 0.990 177 V HN 1.027 nan 8.190 nan 0.000 0.477 178 T N 1.465 116.154 114.554 0.223 0.000 3.033 178 T HA 0.268 4.618 4.350 -0.000 0.000 0.248 178 T C 0.380 175.192 174.700 0.186 0.000 1.040 178 T CA 0.041 62.253 62.100 0.187 0.000 1.133 178 T CB 0.359 69.311 68.868 0.140 0.000 0.895 178 T HN 0.655 nan 8.240 nan 0.000 0.465 179 E N 1.301 121.635 120.200 0.224 0.000 2.366 179 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 179 E C -1.840 174.986 176.600 0.376 0.000 0.923 179 E CA -0.910 55.627 56.400 0.227 0.000 0.761 179 E CB 2.182 31.932 29.700 0.084 0.000 1.231 179 E HN 0.469 nan 8.360 nan 0.000 0.443 180 D N 0.440 121.065 120.400 0.376 0.000 2.643 180 D HA 0.480 5.120 4.640 -0.000 0.000 0.283 180 D C -0.894 175.668 176.300 0.437 0.000 1.242 180 D CA -0.631 53.647 54.000 0.464 0.000 0.863 180 D CB 0.834 41.820 40.800 0.310 0.000 1.382 180 D HN 0.337 nan 8.370 nan 0.000 0.444 181 I N 0.205 121.033 120.570 0.430 0.000 2.418 181 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 181 I C -0.453 175.859 176.117 0.324 0.000 1.008 181 I CA -0.480 61.029 61.300 0.349 0.000 1.104 181 I CB 1.605 39.800 38.000 0.325 0.000 1.264 181 I HN 0.186 nan 8.210 nan 0.000 0.438 182 Q N 3.804 123.755 119.800 0.252 0.000 2.484 182 Q HA 0.381 4.720 4.340 -0.000 0.000 0.285 182 Q C -1.354 174.743 176.000 0.161 0.000 1.097 182 Q CA -1.029 54.942 55.803 0.281 0.000 0.802 182 Q CB 2.707 31.557 28.738 0.188 0.000 1.444 182 Q HN 0.654 nan 8.270 nan 0.000 0.429 183 D N -1.072 119.480 120.400 0.253 0.000 2.539 183 D HA 0.084 4.724 4.640 -0.000 0.000 0.276 183 D C 0.069 176.416 176.300 0.079 0.000 1.206 183 D CA -0.382 53.664 54.000 0.076 0.000 1.081 183 D CB 0.453 41.374 40.800 0.201 0.000 1.142 183 D HN 0.328 nan 8.370 nan 0.000 0.595 184 D N -0.685 119.749 120.400 0.057 0.000 2.219 184 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 184 D C 1.056 177.397 176.300 0.069 0.000 0.970 184 D CA 0.909 54.948 54.000 0.065 0.000 0.851 184 D CB 0.011 40.856 40.800 0.074 0.000 0.943 184 D HN 0.561 nan 8.370 nan 0.000 0.488 185 E N -0.114 120.136 120.200 0.083 0.000 2.502 185 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 185 E C 1.099 177.738 176.600 0.064 0.000 1.062 185 E CA 0.199 56.640 56.400 0.068 0.000 0.867 185 E CB 0.306 30.046 29.700 0.067 0.000 0.888 185 E HN 0.259 nan 8.360 nan 0.000 0.510 186 G N 1.777 110.626 108.800 0.083 0.000 2.136 186 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 186 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 186 G C 0.271 175.217 174.900 0.075 0.000 0.989 186 G CA 0.366 45.513 45.100 0.077 0.000 0.682 186 G HN 0.210 nan 8.290 nan 0.000 0.522 187 T N 2.063 116.669 114.554 0.087 0.000 2.761 187 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 187 T C 0.741 175.447 174.700 0.009 0.000 0.934 187 T CA 0.521 62.617 62.100 -0.006 0.000 1.091 187 T CB 1.066 69.861 68.868 -0.121 0.000 0.896 187 T HN 0.244 nan 8.240 nan 0.000 0.515 188 T N 4.306 118.846 114.554 -0.023 0.000 2.834 188 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 188 T C 0.365 175.024 174.700 -0.068 0.000 0.966 188 T CA 0.007 62.136 62.100 0.049 0.000 1.141 188 T CB 0.239 69.132 68.868 0.042 0.000 0.905 188 T HN 0.534 nan 8.240 nan 0.000 0.535 189 Y N 1.529 121.860 120.300 0.051 0.000 2.524 189 Y HA 0.527 5.077 4.550 -0.000 0.000 0.270 189 Y C 1.234 177.145 175.900 0.019 0.000 1.094 189 Y CA -0.152 57.970 58.100 0.037 0.000 1.276 189 Y CB 0.548 39.037 38.460 0.048 0.000 1.130 189 Y HN 0.742 nan 8.280 nan 0.000 0.536 190 A N -0.363 122.570 122.820 0.188 0.000 2.589 190 A HA 0.868 5.188 4.320 -0.000 0.000 0.296 190 A C -1.484 176.081 177.584 -0.031 0.000 1.062 190 A CA -0.158 51.864 52.037 -0.026 0.000 0.686 190 A CB 0.757 19.736 19.000 -0.036 0.000 1.282 190 A HN 0.131 nan 8.150 nan 0.000 0.404 191 A N 0.961 123.569 122.820 -0.353 0.000 2.572 191 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 191 A C -1.658 175.682 177.584 -0.408 0.000 1.072 191 A CA -0.381 51.597 52.037 -0.098 0.000 0.691 191 A CB 1.107 20.092 19.000 -0.024 0.000 1.291 191 A HN 0.929 nan 8.150 nan 0.000 0.404 192 W N 2.547 123.801 121.300 -0.077 0.000 2.656 192 W HA 0.604 5.264 4.660 -0.000 0.000 0.327 192 W C -0.567 175.945 176.519 -0.011 0.000 1.041 192 W CA -0.433 56.822 57.345 -0.151 0.000 1.229 192 W CB 1.991 31.266 29.460 -0.308 0.000 1.397 192 W HN 0.794 nan 8.180 nan 0.000 0.479 193 M N 2.363 122.076 119.600 0.188 0.000 2.484 193 M HA 0.510 4.990 4.480 -0.000 0.000 0.289 193 M C -1.297 175.258 176.300 0.425 0.000 1.206 193 M CA -0.772 54.685 55.300 0.262 0.000 0.892 193 M CB 2.562 35.249 32.600 0.145 0.000 1.712 193 M HN 0.587 nan 8.290 nan 0.000 0.462 194 H N -0.042 119.195 119.070 0.278 0.000 2.906 194 H HA 0.782 5.338 4.556 -0.000 0.000 0.337 194 H C -0.468 174.870 175.328 0.017 0.000 1.257 194 H CA -0.733 55.437 56.048 0.204 0.000 1.192 194 H CB 1.950 31.763 29.762 0.084 0.000 1.912 194 H HN 0.665 nan 8.280 nan 0.000 0.573 195 R N -0.525 119.787 120.500 -0.312 0.000 3.062 195 R HA 0.039 4.379 4.340 -0.000 0.000 0.161 195 R C 1.491 177.785 176.300 -0.010 0.000 0.778 195 R CA 0.967 56.802 56.100 -0.441 0.000 1.168 195 R CB -0.545 29.470 30.300 -0.474 0.000 1.618 195 R HN 0.778 nan 8.270 nan 0.000 0.566 196 K N 0.489 120.976 120.400 0.145 0.000 2.555 196 K HA 0.086 4.406 4.320 -0.000 0.000 0.193 196 K C 0.733 177.435 176.600 0.170 0.000 1.032 196 K CA 1.293 57.664 56.287 0.139 0.000 1.004 196 K CB 0.217 32.766 32.500 0.082 0.000 0.804 196 K HN 0.246 nan 8.250 nan 0.000 0.496 197 G N 0.990 109.940 108.800 0.249 0.000 2.159 197 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.227 197 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.227 197 G C 0.218 174.960 174.900 -0.263 0.000 0.986 197 G CA 0.316 45.323 45.100 -0.154 0.000 0.651 197 G HN 0.633 nan 8.290 nan 0.000 0.523 198 T N -3.506 110.934 114.554 -0.191 0.000 2.844 198 T HA 0.680 5.030 4.350 -0.000 0.000 0.274 198 T C 1.443 175.994 174.700 -0.248 0.000 0.991 198 T CA 0.322 62.331 62.100 -0.152 0.000 0.983 198 T CB 1.536 70.407 68.868 0.006 0.000 1.310 198 T HN 0.487 nan 8.240 nan 0.000 0.596 199 V N 1.481 121.295 119.914 -0.167 0.000 2.407 199 V HA 0.073 4.192 4.120 -0.000 0.000 0.248 199 V C 0.995 177.211 176.094 0.203 0.000 1.055 199 V CA 1.931 64.156 62.300 -0.125 0.000 1.049 199 V CB -1.347 30.400 31.823 -0.126 0.000 0.662 199 V HN 1.085 nan 8.190 nan 0.000 0.455 200 H N -3.232 115.851 119.070 0.021 0.000 3.037 200 H HA 0.381 4.937 4.556 -0.000 0.000 0.336 200 H C -0.652 174.732 175.328 0.094 0.000 1.323 200 H CA -0.937 55.170 56.048 0.099 0.000 1.159 200 H CB 1.078 30.873 29.762 0.055 0.000 1.882 200 H HN -0.059 nan 8.280 nan 0.000 0.535 201 D N -0.112 120.437 120.400 0.248 0.000 2.455 201 D HA 0.082 4.721 4.640 -0.000 0.000 0.228 201 D C 0.076 176.476 176.300 0.167 0.000 1.070 201 D CA 0.738 54.839 54.000 0.168 0.000 0.881 201 D CB 1.664 42.690 40.800 0.377 0.000 1.087 201 D HN 0.497 nan 8.370 nan 0.000 0.498 202 T N -0.571 114.106 114.554 0.204 0.000 2.762 202 T HA 0.653 5.003 4.350 -0.000 0.000 0.301 202 T C -1.953 172.751 174.700 0.007 0.000 1.299 202 T CA -0.467 61.696 62.100 0.106 0.000 1.005 202 T CB 2.021 70.928 68.868 0.066 0.000 1.377 202 T HN -0.006 nan 8.240 nan 0.000 0.504 203 A N 1.531 124.264 122.820 -0.146 0.000 2.606 203 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 203 A C -2.033 175.299 177.584 -0.421 0.000 1.082 203 A CA -0.662 51.122 52.037 -0.422 0.000 0.685 203 A CB 1.234 19.769 19.000 -0.776 0.000 1.284 203 A HN 0.759 nan 8.150 nan 0.000 0.408 204 L N 1.421 122.359 121.223 -0.476 0.000 2.341 204 L HA 0.744 5.084 4.340 -0.000 0.000 0.278 204 L C 0.171 176.824 176.870 -0.362 0.000 1.005 204 L CA -0.560 54.078 54.840 -0.337 0.000 0.818 204 L CB 2.212 44.138 42.059 -0.221 0.000 1.259 204 L HN 0.865 nan 8.230 nan 0.000 0.418 205 T N -0.514 113.892 114.554 -0.246 0.000 2.824 205 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 205 T C 0.206 174.878 174.700 -0.047 0.000 0.993 205 T CA -0.612 61.391 62.100 -0.161 0.000 0.967 205 T CB 1.712 70.477 68.868 -0.171 0.000 0.960 205 T HN 0.672 nan 8.240 nan 0.000 0.441 206 G N 0.965 109.770 108.800 0.010 0.000 2.441 206 G HA2 0.565 4.525 3.960 -0.000 0.000 0.243 206 G HA3 0.565 4.525 3.960 -0.000 0.000 0.243 206 G C 0.353 175.289 174.900 0.059 0.000 1.281 206 G CA 0.015 45.134 45.100 0.033 0.000 0.854 206 G HN 1.424 nan 8.290 nan 0.000 0.560 207 G N 1.144 109.974 108.800 0.049 0.000 2.315 207 G HA2 0.270 4.230 3.960 -0.000 0.000 0.294 207 G HA3 0.270 4.230 3.960 -0.000 0.000 0.294 207 G C -1.026 173.898 174.900 0.040 0.000 1.300 207 G CA -1.107 44.028 45.100 0.057 0.000 0.843 207 G HN 0.662 nan 8.290 nan 0.000 0.527 208 N N 0.306 119.025 118.700 0.032 0.000 2.483 208 N HA 0.523 5.263 4.740 -0.000 0.000 0.264 208 N C 0.457 175.974 175.510 0.012 0.000 1.197 208 N CA 0.987 54.044 53.050 0.012 0.000 0.927 208 N CB 1.508 39.996 38.487 0.003 0.000 1.065 208 N HN 1.070 nan 8.380 nan 0.000 0.461 209 G N 1.117 109.912 108.800 -0.008 0.000 2.727 209 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 209 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 209 G C -3.101 171.725 174.900 -0.123 0.000 1.418 209 G CA -0.991 44.094 45.100 -0.025 0.000 0.818 209 G HN 0.281 nan 8.290 nan 0.000 0.486 210 P HA 0.380 nan 4.420 nan 0.000 0.276 210 P C -0.900 176.248 177.300 -0.253 0.000 1.230 210 P CA -0.044 62.757 63.100 -0.499 0.000 0.776 210 P CB 1.422 32.341 31.700 -1.300 0.000 0.888 211 R N 1.517 122.060 120.500 0.072 0.000 2.643 211 R HA 0.448 4.788 4.340 -0.000 0.000 0.269 211 R C -1.018 175.438 176.300 0.260 0.000 1.037 211 R CA -1.206 54.958 56.100 0.106 0.000 0.894 211 R CB 1.767 32.091 30.300 0.041 0.000 1.238 211 R HN 0.350 nan 8.270 nan 0.000 0.459 212 L N 3.236 124.550 121.223 0.152 0.000 2.281 212 L HA 0.223 4.563 4.340 -0.000 0.000 0.285 212 L C 1.112 178.007 176.870 0.040 0.000 1.074 212 L CA 0.270 55.167 54.840 0.096 0.000 0.817 212 L CB 0.568 42.643 42.059 0.027 0.000 1.168 212 L HN 0.642 nan 8.230 nan 0.000 0.434 213 H N 5.124 124.147 119.070 -0.078 0.000 2.355 213 H HA 0.089 4.645 4.556 -0.000 0.000 0.303 213 H C -0.436 174.918 175.328 0.043 0.000 1.061 213 H CA 1.454 57.437 56.048 -0.108 0.000 1.368 213 H CB 0.423 30.049 29.762 -0.227 0.000 1.412 213 H HN 0.800 nan 8.280 nan 0.000 0.523 214 H N -3.015 116.172 119.070 0.194 0.000 2.969 214 H HA 0.305 4.861 4.556 -0.000 0.000 0.304 214 H C -1.799 173.634 175.328 0.174 0.000 1.400 214 H CA -0.695 55.477 56.048 0.207 0.000 1.182 214 H CB 0.566 30.552 29.762 0.373 0.000 1.865 214 H HN -0.066 nan 8.280 nan 0.000 0.512 215 V N 0.606 120.696 119.914 0.292 0.000 2.667 215 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 215 V C 0.075 176.185 176.094 0.028 0.000 1.048 215 V CA -0.223 62.149 62.300 0.120 0.000 0.928 215 V CB 1.318 33.217 31.823 0.126 0.000 1.004 215 V HN 1.015 nan 8.190 nan 0.000 0.444 216 A N 3.685 126.264 122.820 -0.402 0.000 2.356 216 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 216 A C -1.318 175.897 177.584 -0.615 0.000 1.075 216 A CA -0.343 51.395 52.037 -0.499 0.000 0.746 216 A CB 0.938 19.291 19.000 -1.078 0.000 1.221 216 A HN 0.575 nan 8.150 nan 0.000 0.443 217 F N 1.083 120.940 119.950 -0.154 0.000 2.523 217 F HA 0.668 5.195 4.527 -0.000 0.000 0.329 217 F C 1.023 176.816 175.800 -0.011 0.000 1.061 217 F CA -0.057 57.897 58.000 -0.076 0.000 0.967 217 F CB 2.473 41.462 39.000 -0.017 0.000 1.218 217 F HN 0.660 nan 8.300 nan 0.000 0.480 218 S N -0.385 115.453 115.700 0.229 0.000 2.704 218 S HA 0.905 5.375 4.470 -0.000 0.000 0.305 218 S C -0.539 174.143 174.600 0.135 0.000 1.107 218 S CA -0.499 57.841 58.200 0.234 0.000 0.993 218 S CB 1.834 65.190 63.200 0.260 0.000 1.110 218 S HN 0.739 nan 8.310 nan 0.000 0.534 219 T N -2.275 112.337 114.554 0.098 0.000 2.907 219 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 219 T C 0.320 175.047 174.700 0.045 0.000 1.066 219 T CA -0.694 61.400 62.100 -0.009 0.000 1.012 219 T CB 0.940 69.797 68.868 -0.019 0.000 1.184 219 T HN 0.721 nan 8.240 nan 0.000 0.522 220 H N 0.052 119.181 119.070 0.098 0.000 2.333 220 H HA 0.203 4.759 4.556 -0.000 0.000 0.302 220 H C 0.725 176.078 175.328 0.041 0.000 1.075 220 H CA 0.961 57.078 56.048 0.115 0.000 1.348 220 H CB 0.376 30.252 29.762 0.189 0.000 1.393 220 H HN 0.588 nan 8.280 nan 0.000 0.509 221 E N -0.499 119.739 120.200 0.064 0.000 2.423 221 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 221 E C 0.173 176.666 176.600 -0.179 0.000 0.948 221 E CA -0.707 55.652 56.400 -0.067 0.000 0.802 221 E CB 1.911 31.578 29.700 -0.054 0.000 1.339 221 E HN 0.084 nan 8.360 nan 0.000 0.445 222 K N 0.317 120.617 120.400 -0.166 0.000 2.097 222 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 222 K C 1.951 178.497 176.600 -0.090 0.000 1.050 222 K CA 1.705 57.859 56.287 -0.221 0.000 0.938 222 K CB -0.324 31.804 32.500 -0.619 0.000 0.718 222 K HN 0.523 nan 8.250 nan 0.000 0.442 223 H N 0.477 119.544 119.070 -0.006 0.000 2.489 223 H HA 0.013 4.569 4.556 -0.000 0.000 0.293 223 H C 1.481 176.842 175.328 0.056 0.000 1.066 223 H CA 1.265 57.331 56.048 0.031 0.000 1.305 223 H CB -0.287 29.488 29.762 0.021 0.000 1.386 223 H HN 0.151 nan 8.280 nan 0.000 0.551 224 N N 0.719 119.208 118.700 -0.353 0.000 2.188 224 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 224 N C 1.872 177.358 175.510 -0.040 0.000 1.018 224 N CA 1.426 54.381 53.050 -0.159 0.000 0.858 224 N CB 0.039 38.395 38.487 -0.218 0.000 0.989 224 N HN 0.438 nan 8.380 nan 0.000 0.426 225 I N 1.271 121.854 120.570 0.021 0.000 2.252 225 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 225 I C 2.117 178.279 176.117 0.076 0.000 1.102 225 I CA 0.806 62.148 61.300 0.070 0.000 1.385 225 I CB -0.132 37.975 38.000 0.179 0.000 1.064 225 I HN 0.014 nan 8.210 nan 0.000 0.414 226 I N 0.469 121.121 120.570 0.135 0.000 2.264 226 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 226 I C 2.656 178.811 176.117 0.063 0.000 1.111 226 I CA 1.306 62.676 61.300 0.117 0.000 1.382 226 I CB -0.313 37.778 38.000 0.150 0.000 1.060 226 I HN 0.313 nan 8.210 nan 0.000 0.418 227 Q N 1.644 121.477 119.800 0.056 0.000 2.084 227 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 227 Q C 1.967 177.959 176.000 -0.014 0.000 0.978 227 Q CA 1.881 57.699 55.803 0.026 0.000 0.844 227 Q CB -0.464 28.292 28.738 0.030 0.000 0.898 227 Q HN 0.529 nan 8.270 nan 0.000 0.426 228 I N -0.333 120.217 120.570 -0.033 0.000 2.208 228 I HA -0.391 3.779 4.170 -0.000 0.000 0.245 228 I C 2.287 178.378 176.117 -0.044 0.000 1.097 228 I CA 1.136 62.396 61.300 -0.066 0.000 1.363 228 I CB -0.400 37.551 38.000 -0.082 0.000 1.051 228 I HN 0.336 nan 8.210 nan 0.000 0.413 229 C N 0.504 119.794 119.300 -0.016 0.000 2.432 229 C HA -0.166 4.293 4.460 -0.000 0.000 0.277 229 C C 2.496 177.486 174.990 -0.001 0.000 1.249 229 C CA 0.724 59.740 59.018 -0.003 0.000 1.725 229 C CB -1.022 26.724 27.740 0.010 0.000 2.028 229 C HN 0.527 nan 8.230 nan 0.000 0.477 230 D N 0.609 121.011 120.400 0.005 0.000 2.123 230 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 230 D C 2.110 178.405 176.300 -0.008 0.000 0.992 230 D CA 1.260 55.262 54.000 0.004 0.000 0.833 230 D CB -0.498 40.309 40.800 0.011 0.000 0.954 230 D HN 0.556 nan 8.370 nan 0.000 0.455 231 K N 0.179 120.566 120.400 -0.022 0.000 2.057 231 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 231 K C 2.227 178.807 176.600 -0.034 0.000 1.049 231 K CA 0.804 57.069 56.287 -0.036 0.000 0.931 231 K CB -0.029 32.434 32.500 -0.062 0.000 0.714 231 K HN 0.052 nan 8.250 nan 0.000 0.440 232 M N -0.165 119.415 119.600 -0.033 0.000 2.159 232 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 232 M C 2.218 178.516 176.300 -0.002 0.000 1.063 232 M CA 1.659 56.948 55.300 -0.019 0.000 1.110 232 M CB -0.381 32.214 32.600 -0.009 0.000 1.374 232 M HN 0.387 nan 8.290 nan 0.000 0.411 233 G N 0.049 108.849 108.800 -0.000 0.000 2.418 233 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.217 233 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.217 233 G C 1.606 176.507 174.900 0.002 0.000 1.158 233 G CA 0.974 46.077 45.100 0.005 0.000 0.771 233 G HN 0.542 nan 8.290 nan 0.000 0.545 234 A N 0.300 123.118 122.820 -0.003 0.000 1.969 234 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 234 A C 2.211 179.792 177.584 -0.005 0.000 1.169 234 A CA 0.809 52.843 52.037 -0.005 0.000 0.635 234 A CB -0.238 18.756 19.000 -0.009 0.000 0.810 234 A HN 0.350 nan 8.150 nan 0.000 0.445 235 L N -1.278 119.941 121.223 -0.007 0.000 2.591 235 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 235 L C 0.297 177.169 176.870 0.004 0.000 1.133 235 L CA -0.283 54.554 54.840 -0.005 0.000 0.880 235 L CB -0.067 41.986 42.059 -0.011 0.000 1.033 235 L HN 0.277 nan 8.230 nan 0.000 0.450 236 R N 0.869 121.372 120.500 0.006 0.000 3.422 236 R HA -0.173 4.167 4.340 -0.000 0.000 0.267 236 R C 0.304 176.613 176.300 0.016 0.000 1.074 236 R CA 0.974 57.079 56.100 0.010 0.000 0.718 236 R CB -2.621 27.684 30.300 0.008 0.000 1.157 236 R HN 0.623 nan 8.270 nan 0.000 0.440 237 I N -3.173 117.410 120.570 0.021 0.000 3.491 237 I HA 0.185 4.355 4.170 -0.000 0.000 0.332 237 I C 1.395 177.535 176.117 0.039 0.000 1.565 237 I CA 0.021 61.341 61.300 0.034 0.000 1.050 237 I CB 0.906 38.938 38.000 0.053 0.000 1.348 237 I HN 0.019 nan 8.210 nan 0.000 0.506 238 S N 0.579 116.297 115.700 0.030 0.000 2.469 238 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 238 S C 1.568 176.192 174.600 0.040 0.000 0.998 238 S CA 1.305 59.525 58.200 0.033 0.000 0.957 238 S CB -0.599 62.616 63.200 0.026 0.000 0.764 238 S HN 0.754 nan 8.310 nan 0.000 0.514 239 D N 1.303 121.724 120.400 0.035 0.000 2.310 239 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 239 D C 1.456 177.781 176.300 0.042 0.000 0.965 239 D CA 0.444 54.465 54.000 0.034 0.000 0.879 239 D CB -0.288 40.526 40.800 0.023 0.000 0.921 239 D HN 0.256 nan 8.370 nan 0.000 0.510 240 R N 0.340 120.873 120.500 0.054 0.000 2.313 240 R HA 0.282 4.622 4.340 -0.000 0.000 0.199 240 R C 0.571 176.931 176.300 0.101 0.000 0.958 240 R CA -0.246 55.895 56.100 0.069 0.000 1.047 240 R CB -0.278 30.082 30.300 0.099 0.000 0.955 240 R HN 0.346 nan 8.270 nan 0.000 0.481 241 I N 1.320 121.943 120.570 0.089 0.000 2.337 241 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 241 I C 1.623 177.807 176.117 0.111 0.000 1.046 241 I CA 0.065 61.425 61.300 0.100 0.000 1.324 241 I CB 1.194 39.236 38.000 0.069 0.000 1.409 241 I HN 0.105 nan 8.210 nan 0.000 0.494 242 E N 6.802 127.098 120.200 0.159 0.000 2.127 242 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 242 E C 0.672 177.378 176.600 0.177 0.000 0.964 242 E CA 0.250 56.751 56.400 0.168 0.000 0.832 242 E CB 0.700 30.521 29.700 0.201 0.000 0.790 242 E HN 0.563 nan 8.360 nan 0.000 0.465 243 R N -0.946 119.700 120.500 0.244 0.000 2.604 243 R HA 0.444 4.784 4.340 -0.000 0.000 0.270 243 R C -0.756 175.684 176.300 0.232 0.000 1.052 243 R CA 0.342 56.567 56.100 0.209 0.000 0.902 243 R CB 1.721 32.099 30.300 0.129 0.000 1.233 243 R HN 0.283 nan 8.270 nan 0.000 0.455 244 G N 3.083 111.918 108.800 0.058 0.000 2.582 244 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.222 244 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.222 244 G C -2.690 172.110 174.900 -0.166 0.000 1.311 244 G CA -0.543 44.417 45.100 -0.234 0.000 0.915 244 G HN 0.575 nan 8.290 nan 0.000 0.528 245 P HA 0.562 nan 4.420 nan 0.000 0.272 245 P C 0.430 177.241 177.300 -0.815 0.000 1.223 245 P CA 0.927 63.649 63.100 -0.630 0.000 0.784 245 P CB 1.371 32.811 31.700 -0.433 0.000 0.923 246 G N 0.607 108.396 108.800 -1.685 0.000 2.606 246 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 246 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 246 G C -1.651 172.255 174.900 -1.658 0.000 1.360 246 G CA -0.835 43.283 45.100 -1.636 0.000 0.783 246 G HN 0.622 nan 8.290 nan 0.000 0.484 247 R N 0.118 119.727 120.500 -1.485 0.000 2.343 247 R HA 0.509 4.849 4.340 -0.000 0.000 0.320 247 R C -0.601 175.554 176.300 -0.241 0.000 0.956 247 R CA -0.610 55.070 56.100 -0.699 0.000 0.836 247 R CB 0.199 30.078 30.300 -0.701 0.000 1.151 247 R HN 0.541 nan 8.270 nan 0.000 0.450 248 H N 2.182 121.235 119.070 -0.028 0.000 2.629 248 H HA 0.184 4.740 4.556 -0.000 0.000 0.357 248 H C 0.898 176.091 175.328 -0.226 0.000 1.121 248 H CA 0.879 56.837 56.048 -0.151 0.000 1.406 248 H CB 1.792 31.439 29.762 -0.192 0.000 1.456 248 H HN 0.895 nan 8.280 nan 0.000 0.579 249 G N 2.170 110.855 108.800 -0.192 0.000 2.518 249 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.213 249 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.213 249 G C 0.166 174.688 174.900 -0.629 0.000 1.226 249 G CA -0.049 44.807 45.100 -0.406 0.000 0.822 249 G HN 0.452 nan 8.290 nan 0.000 0.546 250 V N 2.096 121.355 119.914 -1.091 0.000 2.557 250 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 250 V C 1.475 177.193 176.094 -0.626 0.000 1.026 250 V CA 1.548 63.255 62.300 -0.989 0.000 1.137 250 V CB 0.516 31.393 31.823 -1.576 0.000 0.917 250 V HN 1.350 nan 8.190 nan 0.000 0.484 251 S N 3.403 118.917 115.700 -0.311 0.000 2.261 251 S HA -0.310 4.160 4.470 -0.000 0.000 0.247 251 S C 0.997 175.631 174.600 0.057 0.000 1.195 251 S CA 1.418 59.553 58.200 -0.108 0.000 1.464 251 S CB -1.881 61.219 63.200 -0.166 0.000 1.835 251 S HN 1.992 nan 8.310 nan 0.000 0.598 252 N N 0.844 119.536 118.700 -0.014 0.000 2.713 252 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 252 N C -0.056 175.433 175.510 -0.034 0.000 1.117 252 N CA 2.051 55.069 53.050 -0.053 0.000 0.770 252 N CB -1.635 36.847 38.487 -0.009 0.000 1.137 252 N HN 1.893 nan 8.380 nan 0.000 0.566 253 A N -0.127 122.678 122.820 -0.025 0.000 2.316 253 A HA 0.545 4.865 4.320 -0.000 0.000 0.284 253 A C -0.130 177.444 177.584 -0.016 0.000 1.115 253 A CA -0.444 51.492 52.037 -0.168 0.000 0.812 253 A CB 0.235 18.797 19.000 -0.730 0.000 1.064 253 A HN 0.337 nan 8.150 nan 0.000 0.489 254 F N 3.041 122.865 119.950 -0.210 0.000 2.410 254 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 254 F C -0.244 175.469 175.800 -0.146 0.000 1.106 254 F CA -0.116 57.768 58.000 -0.193 0.000 1.163 254 F CB 0.412 39.336 39.000 -0.127 0.000 1.129 254 F HN 0.608 nan 8.300 nan 0.000 0.516 255 Y N 4.920 124.746 120.300 -0.791 0.000 2.669 255 Y HA 0.823 5.373 4.550 -0.000 0.000 0.335 255 Y C -2.302 173.236 175.900 -0.604 0.000 1.116 255 Y CA -1.936 55.823 58.100 -0.568 0.000 1.081 255 Y CB 1.266 39.343 38.460 -0.638 0.000 1.297 255 Y HN 0.663 nan 8.280 nan 0.000 0.484 256 L N 1.492 122.550 121.223 -0.276 0.000 2.545 256 L HA 0.596 4.936 4.340 -0.000 0.000 0.258 256 L C -2.504 174.267 176.870 -0.165 0.000 0.942 256 L CA -0.952 53.764 54.840 -0.206 0.000 0.855 256 L CB 2.056 44.018 42.059 -0.162 0.000 1.374 256 L HN 0.716 nan 8.230 nan 0.000 0.411 257 Y N 5.336 125.745 120.300 0.183 0.000 2.350 257 Y HA 0.756 5.306 4.550 -0.000 0.000 0.338 257 Y C 0.129 176.128 175.900 0.166 0.000 0.961 257 Y CA -0.618 57.608 58.100 0.208 0.000 1.100 257 Y CB 1.710 40.364 38.460 0.324 0.000 1.179 257 Y HN 0.608 nan 8.280 nan 0.000 0.454 258 I N 0.755 121.507 120.570 0.303 0.000 3.002 258 I HA 0.714 4.884 4.170 -0.000 0.000 0.310 258 I C -1.571 174.687 176.117 0.235 0.000 1.087 258 I CA -1.365 60.082 61.300 0.246 0.000 1.017 258 I CB 2.578 40.718 38.000 0.233 0.000 1.226 258 I HN 0.395 nan 8.210 nan 0.000 0.443 259 L N 3.013 124.326 121.223 0.151 0.000 2.322 259 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 259 L C -0.451 176.251 176.870 -0.281 0.000 1.014 259 L CA -0.725 54.117 54.840 0.005 0.000 0.815 259 L CB 1.601 43.648 42.059 -0.019 0.000 1.247 259 L HN 0.707 nan 8.230 nan 0.000 0.421 260 D N 3.341 123.438 120.400 -0.505 0.000 2.451 260 D HA 0.222 4.862 4.640 -0.000 0.000 0.259 260 D C -2.057 173.831 176.300 -0.687 0.000 1.201 260 D CA -1.953 51.284 54.000 -1.271 0.000 1.028 260 D CB 0.672 40.942 40.800 -0.884 0.000 1.095 260 D HN 0.123 nan 8.370 nan 0.000 0.539 261 P HA -0.115 nan 4.420 nan 0.000 0.217 261 P C 0.165 177.331 177.300 -0.223 0.000 1.151 261 P CA 1.366 64.290 63.100 -0.293 0.000 0.849 261 P CB 0.112 31.706 31.700 -0.178 0.000 0.787 262 D N -1.401 118.848 120.400 -0.251 0.000 2.395 262 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 262 D C 0.135 176.205 176.300 -0.383 0.000 1.146 262 D CA -0.026 53.791 54.000 -0.305 0.000 0.830 262 D CB -0.370 40.201 40.800 -0.382 0.000 0.958 262 D HN 0.037 nan 8.370 nan 0.000 0.501 263 N N 1.066 119.599 118.700 -0.278 0.000 2.753 263 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 263 N C -0.269 175.151 175.510 -0.151 0.000 1.097 263 N CA 0.700 53.629 53.050 -0.201 0.000 0.786 263 N CB -1.545 36.845 38.487 -0.162 0.000 1.137 263 N HN 0.492 nan 8.380 nan 0.000 0.566 264 H N 0.901 119.939 119.070 -0.052 0.000 2.848 264 H HA 0.144 4.700 4.556 -0.000 0.000 0.341 264 H C 1.148 176.497 175.328 0.036 0.000 1.060 264 H CA 0.154 56.205 56.048 0.005 0.000 1.444 264 H CB 0.683 30.486 29.762 0.068 0.000 1.446 264 H HN 0.151 nan 8.280 nan 0.000 0.583 265 R N 3.880 124.492 120.500 0.187 0.000 2.254 265 R HA 0.246 4.586 4.340 -0.000 0.000 0.318 265 R C -0.759 175.736 176.300 0.324 0.000 1.031 265 R CA -0.583 55.637 56.100 0.199 0.000 0.905 265 R CB 0.260 30.613 30.300 0.088 0.000 1.050 265 R HN 0.406 nan 8.270 nan 0.000 0.456 266 I N 3.517 124.291 120.570 0.340 0.000 2.441 266 I HA 0.274 4.444 4.170 -0.000 0.000 0.295 266 I C -0.029 176.254 176.117 0.278 0.000 0.994 266 I CA -0.524 60.991 61.300 0.359 0.000 1.144 266 I CB 1.653 39.889 38.000 0.393 0.000 1.314 266 I HN 0.735 nan 8.210 nan 0.000 0.445 267 E N 5.454 125.756 120.200 0.172 0.000 2.183 267 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 267 E C -1.545 175.065 176.600 0.016 0.000 0.919 267 E CA -0.659 55.687 56.400 -0.091 0.000 0.781 267 E CB 1.779 31.277 29.700 -0.336 0.000 1.140 267 E HN 0.339 nan 8.360 nan 0.000 0.402 268 I N 4.321 124.894 120.570 0.005 0.000 2.441 268 I HA 0.382 4.552 4.170 -0.000 0.000 0.295 268 I C -0.964 175.256 176.117 0.172 0.000 0.994 268 I CA -0.623 60.738 61.300 0.101 0.000 1.144 268 I CB 1.408 39.439 38.000 0.050 0.000 1.314 268 I HN 0.468 nan 8.210 nan 0.000 0.445 269 Y N 4.434 124.762 120.300 0.048 0.000 2.592 269 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 269 Y C -1.176 174.806 175.900 0.137 0.000 1.136 269 Y CA -0.901 57.259 58.100 0.100 0.000 1.042 269 Y CB 1.730 40.274 38.460 0.140 0.000 1.325 269 Y HN 0.637 nan 8.280 nan 0.000 0.457 270 T N 3.285 117.826 114.554 -0.022 0.000 2.821 270 T HA 0.438 4.787 4.350 -0.000 0.000 0.306 270 T C -1.767 172.847 174.700 -0.142 0.000 1.313 270 T CA -0.110 61.988 62.100 -0.002 0.000 1.012 270 T CB 1.331 70.257 68.868 0.097 0.000 1.298 270 T HN 0.874 nan 8.240 nan 0.000 0.502 271 Q N 1.446 121.223 119.800 -0.037 0.000 2.440 271 Q HA -0.127 4.213 4.340 -0.000 0.000 0.325 271 Q C -1.079 174.905 176.000 -0.027 0.000 1.454 271 Q CA 0.496 56.293 55.803 -0.009 0.000 0.828 271 Q CB -0.885 27.857 28.738 0.007 0.000 1.104 271 Q HN 0.654 nan 8.270 nan 0.000 0.358 272 D N -0.470 119.930 120.400 0.001 0.000 2.433 272 D HA 0.483 5.122 4.640 -0.000 0.000 0.255 272 D C -0.304 176.054 176.300 0.096 0.000 1.226 272 D CA -0.058 53.951 54.000 0.014 0.000 1.015 272 D CB 0.558 41.397 40.800 0.065 0.000 1.091 272 D HN 0.274 nan 8.370 nan 0.000 0.527 273 Y N -1.830 118.506 120.300 0.061 0.000 2.602 273 Y HA 0.471 5.021 4.550 -0.000 0.000 0.342 273 Y C -0.979 174.977 175.900 0.093 0.000 1.029 273 Y CA -1.603 56.541 58.100 0.072 0.000 1.080 273 Y CB 0.295 38.779 38.460 0.040 0.000 1.284 273 Y HN 0.290 nan 8.280 nan 0.000 0.485 274 Y N 2.070 122.466 120.300 0.160 0.000 2.465 274 Y HA 0.329 4.879 4.550 -0.000 0.000 0.331 274 Y C 0.900 176.840 175.900 0.066 0.000 1.102 274 Y CA 0.582 58.718 58.100 0.060 0.000 1.358 274 Y CB 1.155 39.660 38.460 0.075 0.000 1.213 274 Y HN 0.867 nan 8.280 nan 0.000 0.525 275 T N 0.405 114.526 114.554 -0.722 0.000 3.084 275 T HA 0.186 4.536 4.350 -0.000 0.000 0.270 275 T C 1.674 175.878 174.700 -0.826 0.000 1.008 275 T CA 0.201 61.919 62.100 -0.637 0.000 0.900 275 T CB -0.008 68.457 68.868 -0.672 0.000 1.084 275 T HN 0.744 nan 8.240 nan 0.000 0.538 276 G N 1.582 109.511 108.800 -1.452 0.000 2.479 276 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 276 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 276 G C 0.162 174.941 174.900 -0.202 0.000 1.115 276 G CA 0.268 44.947 45.100 -0.702 0.000 0.757 276 G HN 0.475 nan 8.290 nan 0.000 0.560 277 D N 0.339 120.650 120.400 -0.148 0.000 2.350 277 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 277 D C -0.839 175.487 176.300 0.043 0.000 1.119 277 D CA -1.982 52.063 54.000 0.074 0.000 0.886 277 D CB 1.573 42.465 40.800 0.153 0.000 1.195 277 D HN 0.034 nan 8.370 nan 0.000 0.437 278 P HA -0.166 nan 4.420 nan 0.000 0.216 278 P C 0.367 177.694 177.300 0.044 0.000 1.150 278 P CA 1.239 64.366 63.100 0.045 0.000 0.843 278 P CB 0.247 31.968 31.700 0.036 0.000 0.787 279 D N -1.468 118.959 120.400 0.046 0.000 2.491 279 D HA 0.013 4.653 4.640 -0.000 0.000 0.228 279 D C 0.088 176.414 176.300 0.044 0.000 1.183 279 D CA -0.901 53.124 54.000 0.041 0.000 0.827 279 D CB -1.673 39.148 40.800 0.036 0.000 0.989 279 D HN 0.001 nan 8.370 nan 0.000 0.494 280 N N 2.109 120.837 118.700 0.047 0.000 2.365 280 N HA 0.018 4.758 4.740 -0.000 0.000 0.265 280 N C -2.297 173.242 175.510 0.049 0.000 1.288 280 N CA -0.661 52.416 53.050 0.045 0.000 0.869 280 N CB 0.381 38.883 38.487 0.026 0.000 1.071 280 N HN -0.022 nan 8.380 nan 0.000 0.480 281 P HA 0.032 nan 4.420 nan 0.000 0.263 281 P C -0.758 176.565 177.300 0.037 0.000 1.195 281 P CA 0.079 63.193 63.100 0.023 0.000 0.762 281 P CB 0.550 32.246 31.700 -0.007 0.000 0.799 282 T N 4.264 118.843 114.554 0.043 0.000 2.884 282 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 282 T C 0.578 175.295 174.700 0.028 0.000 0.998 282 T CA -0.090 62.049 62.100 0.065 0.000 1.124 282 T CB 0.109 69.023 68.868 0.076 0.000 0.931 282 T HN 0.205 nan 8.240 nan 0.000 0.531 283 I N 3.175 123.767 120.570 0.037 0.000 2.312 283 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 283 I C 0.398 176.512 176.117 -0.005 0.000 1.008 283 I CA -0.517 60.745 61.300 -0.064 0.000 1.226 283 I CB 1.151 39.092 38.000 -0.098 0.000 1.371 283 I HN 0.490 nan 8.210 nan 0.000 0.468 284 T N 5.119 119.634 114.554 -0.065 0.000 2.758 284 T HA 0.349 4.698 4.350 -0.000 0.000 0.285 284 T C -0.856 173.833 174.700 -0.018 0.000 0.981 284 T CA -0.350 61.781 62.100 0.051 0.000 0.965 284 T CB 0.457 69.358 68.868 0.054 0.000 0.927 284 T HN 0.286 nan 8.240 nan 0.000 0.448 285 W N 2.608 123.925 121.300 0.028 0.000 2.496 285 W HA 0.474 5.134 4.660 -0.000 0.000 0.327 285 W C 0.538 177.069 176.519 0.019 0.000 1.086 285 W CA -0.807 56.549 57.345 0.019 0.000 1.222 285 W CB 0.604 30.064 29.460 0.000 0.000 1.304 285 W HN 0.511 nan 8.180 nan 0.000 0.547 286 N N 1.116 119.955 118.700 0.231 0.000 2.530 286 N HA 0.038 4.778 4.740 -0.000 0.000 0.273 286 N C 0.703 176.232 175.510 0.031 0.000 1.173 286 N CA -0.017 53.092 53.050 0.099 0.000 0.967 286 N CB 1.567 40.099 38.487 0.074 0.000 1.109 286 N HN 0.421 nan 8.380 nan 0.000 0.453 287 V N 3.215 123.028 119.914 -0.168 0.000 2.828 287 V HA -0.190 3.930 4.120 -0.000 0.000 0.260 287 V C 0.732 176.675 176.094 -0.252 0.000 1.101 287 V CA 1.923 64.029 62.300 -0.325 0.000 1.123 287 V CB -1.012 30.398 31.823 -0.688 0.000 0.704 287 V HN 0.786 nan 8.190 nan 0.000 0.493 288 H N -1.653 117.414 119.070 -0.004 0.000 2.586 288 H HA 0.212 4.768 4.556 -0.000 0.000 0.273 288 H C 0.475 175.833 175.328 0.049 0.000 0.997 288 H CA -0.034 56.019 56.048 0.009 0.000 1.177 288 H CB 0.329 30.096 29.762 0.008 0.000 1.471 288 H HN 0.338 nan 8.280 nan 0.000 0.538 289 D N 1.789 122.297 120.400 0.179 0.000 2.358 289 D HA -0.073 4.567 4.640 -0.000 0.000 0.258 289 D C 0.779 177.174 176.300 0.158 0.000 1.223 289 D CA -0.121 53.999 54.000 0.199 0.000 0.886 289 D CB 0.550 41.540 40.800 0.317 0.000 1.120 289 D HN 0.428 nan 8.370 nan 0.000 0.482 290 N N 2.900 121.672 118.700 0.120 0.000 2.571 290 N HA -0.154 4.586 4.740 -0.000 0.000 0.189 290 N C 0.683 176.238 175.510 0.075 0.000 1.154 290 N CA 0.781 53.880 53.050 0.082 0.000 0.907 290 N CB -0.068 38.453 38.487 0.057 0.000 0.977 290 N HN 0.520 nan 8.380 nan 0.000 0.449 291 Q N -0.291 119.582 119.800 0.122 0.000 2.247 291 Q HA 0.177 4.517 4.340 -0.000 0.000 0.211 291 Q C 1.484 177.540 176.000 0.093 0.000 0.861 291 Q CA -0.311 55.580 55.803 0.146 0.000 0.949 291 Q CB 0.441 29.270 28.738 0.152 0.000 1.115 291 Q HN 0.572 nan 8.270 nan 0.000 0.507 292 R N 0.228 120.700 120.500 -0.046 0.000 2.096 292 R HA -0.067 4.272 4.340 -0.000 0.000 0.235 292 R C 1.617 177.569 176.300 -0.579 0.000 1.127 292 R CA 1.042 56.809 56.100 -0.555 0.000 0.968 292 R CB -0.015 30.126 30.300 -0.266 0.000 0.861 292 R HN 0.067 nan 8.270 nan 0.000 0.440 293 R N 0.014 120.365 120.500 -0.248 0.000 2.072 293 R HA 0.119 4.459 4.340 -0.000 0.000 0.214 293 R C 0.270 176.505 176.300 -0.109 0.000 1.168 293 R CA 0.493 56.469 56.100 -0.208 0.000 1.020 293 R CB 0.105 30.319 30.300 -0.144 0.000 0.914 293 R HN 0.192 nan 8.270 nan 0.000 0.449 294 D N 0.096 120.469 120.400 -0.045 0.000 2.349 294 D HA -0.022 4.618 4.640 -0.000 0.000 0.232 294 D C 0.113 176.473 176.300 0.100 0.000 1.071 294 D CA -0.337 53.675 54.000 0.020 0.000 0.832 294 D CB 0.911 41.728 40.800 0.028 0.000 1.086 294 D HN 0.276 nan 8.370 nan 0.000 0.504 295 W N 4.484 125.696 121.300 -0.146 0.000 2.392 295 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 295 W C 0.350 176.978 176.519 0.181 0.000 1.225 295 W CA 0.256 57.589 57.345 -0.021 0.000 1.233 295 W CB 0.136 29.558 29.460 -0.064 0.000 1.122 295 W HN 0.591 nan 8.180 nan 0.000 0.561 296 W N 0.484 121.866 121.300 0.138 0.000 3.345 296 W HA 0.294 4.954 4.660 -0.000 0.000 0.282 296 W C 1.713 178.215 176.519 -0.027 0.000 1.302 296 W CA 0.328 57.675 57.345 0.003 0.000 1.724 296 W CB -1.428 28.069 29.460 0.063 0.000 1.104 296 W HN 0.173 nan 8.180 nan 0.000 0.694 297 G N 1.752 110.651 108.800 0.165 0.000 2.198 297 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 297 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 297 G C 0.208 175.169 174.900 0.102 0.000 1.025 297 G CA -0.137 45.020 45.100 0.095 0.000 0.769 297 G HN 0.171 nan 8.290 nan 0.000 0.507 298 N N 1.412 120.189 118.700 0.128 0.000 2.529 298 N HA 0.403 5.143 4.740 -0.000 0.000 0.278 298 N C -1.778 173.772 175.510 0.067 0.000 1.146 298 N CA -1.032 52.081 53.050 0.105 0.000 0.980 298 N CB 1.097 39.660 38.487 0.125 0.000 1.124 298 N HN 0.248 nan 8.380 nan 0.000 0.458 299 P HA -0.025 nan 4.420 nan 0.000 0.262 299 P C -0.503 176.822 177.300 0.042 0.000 1.182 299 P CA 0.016 63.150 63.100 0.057 0.000 0.761 299 P CB 0.581 32.316 31.700 0.058 0.000 0.795 300 V N 5.156 125.102 119.914 0.053 0.000 2.353 300 V HA 0.011 4.131 4.120 -0.000 0.000 0.264 300 V C 0.783 176.920 176.094 0.070 0.000 1.049 300 V CA -0.678 61.618 62.300 -0.007 0.000 0.896 300 V CB 0.931 32.749 31.823 -0.007 0.000 1.025 300 V HN 0.351 nan 8.190 nan 0.000 0.475 301 V N 7.677 127.613 119.914 0.035 0.000 2.780 301 V HA -0.054 4.065 4.120 -0.000 0.000 0.301 301 V C -1.027 175.167 176.094 0.168 0.000 1.168 301 V CA -0.341 62.017 62.300 0.097 0.000 1.305 301 V CB 0.024 31.905 31.823 0.095 0.000 0.858 301 V HN 0.726 nan 8.190 nan 0.000 0.502 302 P HA -0.159 nan 4.420 nan 0.000 0.215 302 P C 1.957 179.392 177.300 0.224 0.000 1.153 302 P CA 1.744 64.992 63.100 0.246 0.000 0.853 302 P CB 0.025 31.823 31.700 0.165 0.000 0.788 303 S N -2.261 113.528 115.700 0.149 0.000 2.400 303 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 303 S C 1.934 176.581 174.600 0.080 0.000 1.025 303 S CA 0.699 58.958 58.200 0.098 0.000 0.993 303 S CB -1.801 61.438 63.200 0.065 0.000 0.808 303 S HN 0.215 nan 8.310 nan 0.000 0.478 304 W N 1.340 122.585 121.300 -0.093 0.000 2.342 304 W HA -0.098 4.562 4.660 -0.000 0.000 0.297 304 W C 1.667 178.115 176.519 -0.120 0.000 1.213 304 W CA 1.417 58.648 57.345 -0.191 0.000 1.251 304 W CB -0.385 28.846 29.460 -0.381 0.000 1.136 304 W HN 0.334 nan 8.180 nan 0.000 0.526 305 Y N -0.762 119.706 120.300 0.281 0.000 2.365 305 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 305 Y C 2.867 178.806 175.900 0.066 0.000 1.119 305 Y CA 1.916 60.126 58.100 0.182 0.000 1.203 305 Y CB -1.098 37.485 38.460 0.205 0.000 1.026 305 Y HN 0.005 nan 8.280 nan 0.000 0.549 306 T N -2.906 111.754 114.554 0.177 0.000 2.983 306 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 306 T C 0.585 175.286 174.700 0.003 0.000 1.037 306 T CA 0.235 62.389 62.100 0.090 0.000 1.142 306 T CB -0.119 68.802 68.868 0.087 0.000 0.876 306 T HN -0.107 nan 8.240 nan 0.000 0.455 307 E N 2.001 122.168 120.200 -0.056 0.000 2.283 307 E HA 0.714 5.064 4.350 -0.000 0.000 0.278 307 E C -0.445 176.022 176.600 -0.220 0.000 1.027 307 E CA -0.291 56.042 56.400 -0.111 0.000 0.843 307 E CB 1.504 31.140 29.700 -0.106 0.000 1.062 307 E HN 0.648 nan 8.360 nan 0.000 0.401 308 A N 1.710 124.431 122.820 -0.164 0.000 2.597 308 A HA 0.464 4.784 4.320 -0.000 0.000 0.292 308 A C -0.686 176.859 177.584 -0.066 0.000 1.057 308 A CA -0.750 51.179 52.037 -0.181 0.000 0.674 308 A CB 1.108 20.019 19.000 -0.148 0.000 1.278 308 A HN 0.406 nan 8.150 nan 0.000 0.416 309 S N 0.913 116.611 115.700 -0.003 0.000 2.565 309 S HA 0.326 4.796 4.470 -0.000 0.000 0.276 309 S C 0.265 174.888 174.600 0.038 0.000 1.326 309 S CA -0.243 58.001 58.200 0.074 0.000 1.045 309 S CB 0.554 63.892 63.200 0.229 0.000 0.918 309 S HN 0.562 nan 8.310 nan 0.000 0.505 310 K N 1.169 121.585 120.400 0.026 0.000 2.219 310 K HA 0.397 4.717 4.320 -0.000 0.000 0.258 310 K C -0.033 176.557 176.600 -0.018 0.000 1.008 310 K CA -0.495 55.783 56.287 -0.014 0.000 0.928 310 K CB 0.463 32.949 32.500 -0.023 0.000 0.983 310 K HN 0.470 nan 8.250 nan 0.000 0.484 311 V N -0.572 119.298 119.914 -0.073 0.000 2.864 311 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 311 V C -0.675 175.355 176.094 -0.106 0.000 1.073 311 V CA -1.120 61.123 62.300 -0.095 0.000 0.956 311 V CB 1.268 32.994 31.823 -0.162 0.000 1.023 311 V HN 0.538 nan 8.190 nan 0.000 0.435 312 L N 2.586 123.752 121.223 -0.095 0.000 2.344 312 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 312 L C -0.023 176.788 176.870 -0.099 0.000 1.035 312 L CA -0.712 54.077 54.840 -0.084 0.000 0.807 312 L CB 1.759 43.780 42.059 -0.064 0.000 1.237 312 L HN 0.996 nan 8.230 nan 0.000 0.442 313 D N 0.670 121.019 120.400 -0.085 0.000 2.478 313 D HA 0.165 4.805 4.640 -0.000 0.000 0.269 313 D C 0.920 177.183 176.300 -0.062 0.000 1.232 313 D CA -0.549 53.402 54.000 -0.083 0.000 1.059 313 D CB 0.648 41.405 40.800 -0.071 0.000 1.104 313 D HN 0.335 nan 8.370 nan 0.000 0.566 314 L N -0.750 120.444 121.223 -0.047 0.000 2.465 314 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 314 L C 0.875 177.750 176.870 0.007 0.000 1.145 314 L CA 0.840 55.668 54.840 -0.021 0.000 0.834 314 L CB -0.396 41.664 42.059 0.001 0.000 0.944 314 L HN 0.339 nan 8.230 nan 0.000 0.451 315 D N 0.030 120.427 120.400 -0.005 0.000 2.350 315 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 315 D C 1.626 177.926 176.300 0.000 0.000 1.031 315 D CA 1.029 55.031 54.000 0.004 0.000 0.861 315 D CB 0.844 41.643 40.800 -0.003 0.000 0.926 315 D HN 0.354 nan 8.370 nan 0.000 0.520 316 G N 1.081 109.874 108.800 -0.012 0.000 2.159 316 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 316 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 316 G C 0.104 174.991 174.900 -0.023 0.000 0.986 316 G CA -0.462 44.629 45.100 -0.015 0.000 0.651 316 G HN 0.174 nan 8.290 nan 0.000 0.523 317 N N 0.021 118.703 118.700 -0.030 0.000 2.492 317 N HA 0.501 5.241 4.740 -0.000 0.000 0.289 317 N C 0.429 175.910 175.510 -0.048 0.000 1.133 317 N CA -0.427 52.603 53.050 -0.035 0.000 0.961 317 N CB 1.947 40.415 38.487 -0.033 0.000 1.186 317 N HN 0.047 nan 8.380 nan 0.000 0.493 318 V N 1.961 121.847 119.914 -0.047 0.000 2.585 318 V HA -0.051 4.069 4.120 -0.000 0.000 0.296 318 V C 0.937 176.986 176.094 -0.075 0.000 1.035 318 V CA -0.002 62.262 62.300 -0.059 0.000 1.084 318 V CB 0.199 31.993 31.823 -0.049 0.000 0.953 318 V HN 0.451 nan 8.190 nan 0.000 0.483 319 Q N 3.227 122.965 119.800 -0.103 0.000 2.337 319 Q HA 0.109 4.449 4.340 -0.000 0.000 0.270 319 Q C 0.365 176.297 176.000 -0.114 0.000 1.002 319 Q CA 0.130 55.856 55.803 -0.128 0.000 0.888 319 Q CB 0.827 29.449 28.738 -0.194 0.000 1.222 319 Q HN 0.827 nan 8.270 nan 0.000 0.400 320 E N 2.739 122.878 120.200 -0.101 0.000 2.392 320 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 320 E C -0.722 175.819 176.600 -0.098 0.000 1.024 320 E CA -0.112 56.238 56.400 -0.084 0.000 0.903 320 E CB 0.529 30.187 29.700 -0.070 0.000 0.963 320 E HN 0.430 nan 8.360 nan 0.000 0.432 321 I N 5.434 125.956 120.570 -0.080 0.000 2.353 321 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 321 I C 0.350 176.430 176.117 -0.061 0.000 0.992 321 I CA -0.527 60.725 61.300 -0.079 0.000 1.268 321 I CB 1.091 39.053 38.000 -0.063 0.000 1.387 321 I HN 0.483 nan 8.210 nan 0.000 0.478 322 I N 0.000 120.532 120.570 -0.063 0.000 2.984 322 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 322 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 322 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 322 I HN 0.000 nan 8.210 nan 0.000 0.494