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 1q0o_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 QASKGF 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 0.000 176.594 176.600 -0.010 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 4 E CB 0.000 29.701 29.700 0.001 0.000 0.812 5 I N 3.420 123.992 120.570 0.003 0.000 2.331 5 I HA 0.358 4.530 4.170 0.004 0.000 0.292 5 I C -2.161 173.965 176.117 0.014 0.000 0.998 5 I CA -2.124 59.178 61.300 0.004 0.000 1.267 5 I CB 1.234 39.247 38.000 0.021 0.000 1.386 5 I HN 0.317 nan 8.210 nan 0.000 0.476 6 P HA 0.066 nan 4.420 nan 0.000 0.271 6 P C -0.891 176.382 177.300 -0.045 0.000 1.218 6 P CA -0.570 62.511 63.100 -0.033 0.000 0.780 6 P CB 0.524 32.191 31.700 -0.056 0.000 0.901 7 K N 4.314 124.688 120.400 -0.043 0.000 2.284 7 K HA 0.307 4.629 4.320 0.004 0.000 0.287 7 K C -2.204 174.318 176.600 -0.131 0.000 1.081 7 K CA -1.733 54.521 56.287 -0.054 0.000 0.910 7 K CB -0.311 32.181 32.500 -0.014 0.000 1.088 7 K HN 0.277 nan 8.250 nan 0.000 0.478 8 P HA -0.113 nan 4.420 nan 0.000 0.270 8 P C 0.298 177.486 177.300 -0.186 0.000 1.221 8 P CA -0.446 62.444 63.100 -0.351 0.000 0.788 8 P CB 0.686 31.892 31.700 -0.824 0.000 0.904 9 V N -0.053 119.773 119.914 -0.147 0.000 2.825 9 V HA 0.042 4.165 4.120 0.004 0.000 0.246 9 V C 1.074 177.136 176.094 -0.053 0.000 1.068 9 V CA 1.078 63.332 62.300 -0.077 0.000 1.088 9 V CB -0.846 30.940 31.823 -0.061 0.000 0.733 9 V HN 0.648 nan 8.190 nan 0.000 0.468 10 A N 2.739 125.513 122.820 -0.076 0.000 2.498 10 A HA 0.331 4.654 4.320 0.004 0.000 0.239 10 A C -1.968 175.660 177.584 0.074 0.000 1.068 10 A CA -0.661 51.369 52.037 -0.012 0.000 0.766 10 A CB -0.551 18.439 19.000 -0.018 0.000 1.003 10 A HN 0.308 nan 8.150 nan 0.000 0.497 11 P HA 0.282 nan 4.420 nan 0.000 0.271 11 P C -0.079 177.278 177.300 0.096 0.000 1.216 11 P CA 0.164 63.303 63.100 0.065 0.000 0.776 11 P CB 0.791 32.499 31.700 0.012 0.000 0.881 12 A N 5.785 128.619 122.820 0.022 0.000 2.425 12 A HA 0.444 4.767 4.320 0.004 0.000 0.242 12 A C -1.886 175.538 177.584 -0.267 0.000 1.077 12 A CA -1.149 50.710 52.037 -0.296 0.000 0.781 12 A CB -1.077 17.698 19.000 -0.375 0.000 1.020 12 A HN 0.464 nan 8.150 nan 0.000 0.494 13 P HA 0.143 nan 4.420 nan 0.000 0.276 13 P C -1.032 176.151 177.300 -0.196 0.000 1.244 13 P CA -0.336 62.620 63.100 -0.240 0.000 0.801 13 P CB 0.688 32.210 31.700 -0.296 0.000 1.006 14 D N 1.921 122.248 120.400 -0.122 0.000 2.393 14 D HA 0.220 4.862 4.640 0.004 0.000 0.232 14 D C -0.140 176.109 176.300 -0.085 0.000 1.192 14 D CA -0.252 53.682 54.000 -0.109 0.000 0.882 14 D CB -0.382 40.375 40.800 -0.073 0.000 1.038 14 D HN 0.203 nan 8.370 nan 0.000 0.499 15 I N 4.566 125.053 120.570 -0.138 0.000 2.395 15 I HA 0.063 4.236 4.170 0.004 0.000 0.289 15 I C 1.498 177.542 176.117 -0.123 0.000 1.023 15 I CA -0.564 60.673 61.300 -0.105 0.000 1.350 15 I CB 1.634 39.515 38.000 -0.199 0.000 1.409 15 I HN 0.306 nan 8.210 nan 0.000 0.507 16 L N 5.830 127.026 121.223 -0.046 0.000 2.185 16 L HA 0.221 4.563 4.340 0.004 0.000 0.198 16 L C 0.618 177.473 176.870 -0.025 0.000 1.079 16 L CA 0.606 55.427 54.840 -0.031 0.000 0.780 16 L CB -0.069 41.992 42.059 0.003 0.000 0.955 16 L HN 0.680 nan 8.230 nan 0.000 0.462 17 R N -1.440 119.070 120.500 0.016 0.000 2.774 17 R HA 0.347 4.689 4.340 0.004 0.000 0.279 17 R C -1.028 175.324 176.300 0.087 0.000 1.022 17 R CA -0.892 55.231 56.100 0.039 0.000 0.855 17 R CB 0.322 30.612 30.300 -0.016 0.000 1.279 17 R HN 0.057 nan 8.270 nan 0.000 0.485 18 C N -0.135 119.147 119.300 -0.029 0.000 2.662 18 C HA 0.757 5.220 4.460 0.004 0.000 0.420 18 C C 1.328 176.139 174.990 -0.298 0.000 1.314 18 C CA 0.214 59.007 59.018 -0.374 0.000 1.963 18 C CB 0.270 27.407 27.740 -1.005 0.000 2.686 18 C HN 0.925 nan 8.230 nan 0.000 0.609 19 A N 2.342 125.046 122.820 -0.193 0.000 2.026 19 A HA 0.586 4.908 4.320 0.004 0.000 0.198 19 A C 0.297 177.954 177.584 0.122 0.000 1.390 19 A CA 0.604 52.644 52.037 0.006 0.000 0.915 19 A CB 0.110 19.257 19.000 0.245 0.000 0.974 19 A HN 1.600 nan 8.150 nan 0.000 0.477 20 Y N -3.578 116.756 120.300 0.055 0.000 2.702 20 Y HA 0.694 5.247 4.550 0.004 0.000 0.336 20 Y C -0.953 175.000 175.900 0.088 0.000 1.203 20 Y CA -1.329 56.818 58.100 0.077 0.000 1.072 20 Y CB 0.444 38.964 38.460 0.100 0.000 1.327 20 Y HN 0.411 nan 8.280 nan 0.000 0.456 21 A N 1.652 124.581 122.820 0.181 0.000 2.371 21 A HA 0.640 4.962 4.320 0.004 0.000 0.311 21 A C -1.356 176.262 177.584 0.057 0.000 1.068 21 A CA -0.692 51.291 52.037 -0.090 0.000 0.744 21 A CB 1.573 20.517 19.000 -0.093 0.000 1.239 21 A HN 0.807 nan 8.150 nan 0.000 0.435 22 E N 2.865 123.034 120.200 -0.051 0.000 2.113 22 E HA 0.573 4.926 4.350 0.004 0.000 0.273 22 E C -1.500 175.006 176.600 -0.157 0.000 0.924 22 E CA -0.351 56.015 56.400 -0.057 0.000 0.764 22 E CB 0.680 30.381 29.700 0.001 0.000 1.104 22 E HN 0.634 nan 8.360 nan 0.000 0.406 23 L N 4.101 125.208 121.223 -0.193 0.000 2.325 23 L HA 0.482 4.824 4.340 0.004 0.000 0.278 23 L C -0.545 176.239 176.870 -0.144 0.000 1.023 23 L CA -1.270 53.421 54.840 -0.249 0.000 0.811 23 L CB 1.945 43.781 42.059 -0.371 0.000 1.249 23 L HN 0.378 nan 8.230 nan 0.000 0.431 24 V N 3.511 123.381 119.914 -0.074 0.000 2.407 24 V HA 0.369 4.491 4.120 0.004 0.000 0.278 24 V C 0.054 176.214 176.094 0.111 0.000 1.037 24 V CA -0.567 61.736 62.300 0.004 0.000 0.900 24 V CB 1.741 33.569 31.823 0.008 0.000 0.983 24 V HN 0.525 nan 8.190 nan 0.000 0.459 25 V N 2.079 122.038 119.914 0.076 0.000 2.815 25 V HA 0.618 4.740 4.120 0.004 0.000 0.314 25 V C 0.866 176.986 176.094 0.044 0.000 1.064 25 V CA 0.197 62.557 62.300 0.099 0.000 0.952 25 V CB 1.572 33.455 31.823 0.101 0.000 1.020 25 V HN 0.856 nan 8.190 nan 0.000 0.439 26 T N -2.148 112.420 114.554 0.024 0.000 3.054 26 T HA 0.114 4.467 4.350 0.004 0.000 0.259 26 T C 0.410 175.114 174.700 0.007 0.000 1.092 26 T CA 1.085 63.188 62.100 0.006 0.000 1.121 26 T CB -0.104 68.756 68.868 -0.014 0.000 0.912 26 T HN 0.819 nan 8.240 nan 0.000 0.489 27 D N 0.253 120.661 120.400 0.013 0.000 2.402 27 D HA 0.251 4.893 4.640 0.004 0.000 0.252 27 D C 0.636 176.954 176.300 0.030 0.000 1.294 27 D CA -0.566 53.442 54.000 0.014 0.000 0.948 27 D CB 1.599 42.403 40.800 0.006 0.000 1.202 27 D HN -0.017 nan 8.370 nan 0.000 0.561 28 L N 4.128 125.368 121.223 0.028 0.000 2.043 28 L HA -0.110 4.232 4.340 0.004 0.000 0.212 28 L C 2.302 179.199 176.870 0.045 0.000 1.075 28 L CA 2.423 57.284 54.840 0.035 0.000 0.752 28 L CB -0.561 41.512 42.059 0.022 0.000 0.891 28 L HN 0.555 nan 8.230 nan 0.000 0.432 29 A N -1.122 121.717 122.820 0.032 0.000 1.902 29 A HA -0.254 4.069 4.320 0.004 0.000 0.217 29 A C 2.367 179.979 177.584 0.046 0.000 1.181 29 A CA 1.987 54.044 52.037 0.032 0.000 0.623 29 A CB -0.472 18.540 19.000 0.019 0.000 0.818 29 A HN 0.452 nan 8.150 nan 0.000 0.443 30 K N -0.258 120.168 120.400 0.043 0.000 2.057 30 K HA -0.068 4.255 4.320 0.004 0.000 0.206 30 K C 2.384 179.040 176.600 0.094 0.000 1.050 30 K CA 1.462 57.778 56.287 0.049 0.000 0.935 30 K CB -0.189 32.324 32.500 0.021 0.000 0.715 30 K HN 0.434 nan 8.250 nan 0.000 0.439 31 S N 0.736 116.509 115.700 0.121 0.000 2.382 31 S HA -0.139 4.333 4.470 0.004 0.000 0.228 31 S C 1.870 176.656 174.600 0.310 0.000 1.027 31 S CA 1.018 59.364 58.200 0.244 0.000 0.991 31 S CB -0.148 63.202 63.200 0.251 0.000 0.823 31 S HN 0.293 nan 8.310 nan 0.000 0.469 32 R N 1.562 122.170 120.500 0.181 0.000 2.081 32 R HA -0.133 4.209 4.340 0.004 0.000 0.235 32 R C 2.170 178.542 176.300 0.120 0.000 1.131 32 R CA 1.688 57.874 56.100 0.144 0.000 0.960 32 R CB -0.400 29.942 30.300 0.070 0.000 0.856 32 R HN 0.360 nan 8.270 nan 0.000 0.436 33 N N -0.073 118.685 118.700 0.097 0.000 2.104 33 N HA -0.229 4.513 4.740 0.004 0.000 0.190 33 N C 1.514 177.060 175.510 0.060 0.000 1.024 33 N CA 1.662 54.748 53.050 0.061 0.000 0.853 33 N CB -0.327 38.194 38.487 0.055 0.000 1.008 33 N HN 0.236 nan 8.380 nan 0.000 0.424 34 F N -0.247 119.659 119.950 -0.073 0.000 2.060 34 F HA -0.081 4.449 4.527 0.004 0.000 0.295 34 F C 1.617 177.266 175.800 -0.251 0.000 1.120 34 F CA 1.470 59.350 58.000 -0.199 0.000 1.205 34 F CB -0.621 38.187 39.000 -0.321 0.000 0.986 34 F HN 0.074 nan 8.300 nan 0.000 0.470 35 Y N -0.675 119.672 120.300 0.079 0.000 2.314 35 Y HA -0.107 4.445 4.550 0.004 0.000 0.293 35 Y C 2.242 178.040 175.900 -0.171 0.000 1.129 35 Y CA 1.384 59.437 58.100 -0.079 0.000 1.201 35 Y CB -0.714 37.766 38.460 0.033 0.000 0.999 35 Y HN -0.071 nan 8.280 nan 0.000 0.541 36 V N -0.706 119.217 119.914 0.016 0.000 2.403 36 V HA -0.126 3.996 4.120 0.004 0.000 0.239 36 V C 1.676 177.697 176.094 -0.121 0.000 1.041 36 V CA 1.535 63.795 62.300 -0.067 0.000 1.051 36 V CB -0.429 31.376 31.823 -0.030 0.000 0.704 36 V HN 0.220 nan 8.190 nan 0.000 0.472 37 D N 0.510 120.854 120.400 -0.094 0.000 2.123 37 D HA -0.093 4.550 4.640 0.004 0.000 0.200 37 D C 2.157 178.363 176.300 -0.157 0.000 0.976 37 D CA 1.259 55.196 54.000 -0.104 0.000 0.831 37 D CB -0.085 40.678 40.800 -0.063 0.000 0.974 37 D HN 0.302 nan 8.370 nan 0.000 0.469 38 V N 1.105 120.885 119.914 -0.223 0.000 2.302 38 V HA -0.115 4.007 4.120 0.004 0.000 0.243 38 V C 2.545 178.421 176.094 -0.362 0.000 1.036 38 V CA 1.024 63.140 62.300 -0.305 0.000 1.020 38 V CB -0.310 31.248 31.823 -0.442 0.000 0.657 38 V HN 0.128 nan 8.190 nan 0.000 0.453 39 L N 0.085 121.036 121.223 -0.454 0.000 2.375 39 L HA 0.279 4.621 4.340 0.004 0.000 0.215 39 L C 1.759 178.445 176.870 -0.307 0.000 1.108 39 L CA 0.947 55.545 54.840 -0.403 0.000 0.830 39 L CB -0.455 41.316 42.059 -0.481 0.000 0.959 39 L HN 0.605 nan 8.230 nan 0.000 0.457 40 G N 0.902 109.535 108.800 -0.279 0.000 2.147 40 G HA2 -0.269 3.694 3.960 0.004 0.000 0.244 40 G HA3 -0.269 3.694 3.960 0.004 0.000 0.244 40 G C 0.209 174.851 174.900 -0.431 0.000 1.005 40 G CA -0.161 44.754 45.100 -0.308 0.000 0.713 40 G HN 0.194 nan 8.290 nan 0.000 0.515 41 L N 0.903 121.931 121.223 -0.326 0.000 2.467 41 L HA 0.332 4.674 4.340 0.004 0.000 0.270 41 L C 0.958 177.612 176.870 -0.361 0.000 1.205 41 L CA -0.636 54.040 54.840 -0.274 0.000 0.828 41 L CB 0.416 42.382 42.059 -0.156 0.000 1.101 41 L HN 0.220 nan 8.230 nan 0.000 0.479 42 H N 1.533 120.610 119.070 0.011 0.000 2.489 42 H HA 0.214 4.772 4.556 0.004 0.000 0.322 42 H C -0.585 174.750 175.328 0.013 0.000 1.091 42 H CA -0.729 55.333 56.048 0.023 0.000 1.291 42 H CB 1.610 31.400 29.762 0.047 0.000 1.436 42 H HN 0.208 nan 8.280 nan 0.000 0.480 43 V N 3.347 123.313 119.914 0.086 0.000 2.439 43 V HA -0.054 4.068 4.120 0.004 0.000 0.271 43 V C 1.057 177.184 176.094 0.054 0.000 1.040 43 V CA 0.251 62.584 62.300 0.055 0.000 1.002 43 V CB 1.015 32.850 31.823 0.021 0.000 1.000 43 V HN 0.831 nan 8.190 nan 0.000 0.477 44 S N 3.313 119.034 115.700 0.035 0.000 2.470 44 S HA 0.184 4.656 4.470 0.004 0.000 0.222 44 S C -0.123 174.520 174.600 0.072 0.000 1.024 44 S CA 0.388 58.561 58.200 -0.046 0.000 0.931 44 S CB 0.080 63.082 63.200 -0.330 0.000 0.791 44 S HN 0.790 nan 8.310 nan 0.000 0.513 45 Y N 0.979 121.265 120.300 -0.023 0.000 2.598 45 Y HA 0.413 4.966 4.550 0.004 0.000 0.333 45 Y C -2.013 173.930 175.900 0.072 0.000 1.196 45 Y CA -1.089 56.997 58.100 -0.025 0.000 1.145 45 Y CB 0.514 38.887 38.460 -0.145 0.000 1.349 45 Y HN 0.194 nan 8.280 nan 0.000 0.469 46 E N 3.243 122.929 120.200 -0.857 0.000 2.390 46 E HA 0.629 4.981 4.350 0.004 0.000 0.280 46 E C -2.094 174.158 176.600 -0.579 0.000 0.992 46 E CA -0.825 55.316 56.400 -0.432 0.000 0.790 46 E CB 3.058 32.662 29.700 -0.159 0.000 1.248 46 E HN 0.544 nan 8.360 nan 0.000 0.447 47 D N 0.235 120.521 120.400 -0.190 0.000 3.057 47 D HA 0.076 4.718 4.640 0.004 0.000 0.328 47 D C 0.610 176.904 176.300 -0.011 0.000 1.317 47 D CA -0.482 53.461 54.000 -0.094 0.000 0.973 47 D CB -0.050 40.769 40.800 0.032 0.000 1.424 47 D HN 0.434 nan 8.370 nan 0.000 0.569 48 E N -0.085 120.122 120.200 0.013 0.000 2.418 48 E HA -0.095 4.258 4.350 0.004 0.000 0.197 48 E C 0.154 176.772 176.600 0.030 0.000 1.026 48 E CA 0.868 57.278 56.400 0.017 0.000 0.862 48 E CB -0.445 29.264 29.700 0.014 0.000 0.799 48 E HN 0.447 nan 8.360 nan 0.000 0.518 49 N N 0.135 118.867 118.700 0.054 0.000 2.348 49 N HA 0.074 4.817 4.740 0.004 0.000 0.183 49 N C 0.157 175.701 175.510 0.055 0.000 1.094 49 N CA 0.225 53.307 53.050 0.053 0.000 0.885 49 N CB 0.809 39.334 38.487 0.063 0.000 1.065 49 N HN 0.218 nan 8.380 nan 0.000 0.472 50 Q N 0.134 119.992 119.800 0.097 0.000 2.462 50 Q HA 0.569 4.911 4.340 0.004 0.000 0.285 50 Q C -1.276 174.796 176.000 0.120 0.000 1.035 50 Q CA -0.503 55.347 55.803 0.080 0.000 0.799 50 Q CB 3.002 31.821 28.738 0.136 0.000 1.452 50 Q HN -0.011 nan 8.270 nan 0.000 0.404 51 I N 1.409 121.981 120.570 0.003 0.000 2.499 51 I HA 0.359 4.532 4.170 0.004 0.000 0.288 51 I C -1.508 174.562 176.117 -0.077 0.000 1.048 51 I CA -0.819 60.509 61.300 0.047 0.000 1.062 51 I CB 1.267 39.260 38.000 -0.012 0.000 1.238 51 I HN 0.501 nan 8.210 nan 0.000 0.426 52 Y N 6.490 126.761 120.300 -0.049 0.000 2.342 52 Y HA 0.613 5.165 4.550 0.004 0.000 0.338 52 Y C -0.271 175.584 175.900 -0.074 0.000 0.965 52 Y CA -0.634 57.398 58.100 -0.114 0.000 1.159 52 Y CB 1.169 39.583 38.460 -0.078 0.000 1.157 52 Y HN 0.296 nan 8.280 nan 0.000 0.486 53 L N 5.005 126.246 121.223 0.030 0.000 2.346 53 L HA 0.756 5.098 4.340 0.004 0.000 0.274 53 L C -0.359 176.576 176.870 0.109 0.000 1.007 53 L CA -1.113 53.757 54.840 0.049 0.000 0.818 53 L CB 2.249 44.300 42.059 -0.013 0.000 1.284 53 L HN 0.589 nan 8.230 nan 0.000 0.424 54 R N 0.336 120.908 120.500 0.121 0.000 2.795 54 R HA 0.730 5.073 4.340 0.004 0.000 0.275 54 R C -0.656 175.763 176.300 0.199 0.000 0.981 54 R CA -0.675 55.510 56.100 0.142 0.000 0.917 54 R CB 1.841 32.181 30.300 0.066 0.000 1.202 54 R HN 0.657 nan 8.270 nan 0.000 0.469 55 S N 1.309 117.143 115.700 0.223 0.000 2.655 55 S HA 0.126 4.599 4.470 0.004 0.000 0.265 55 S C 0.743 175.500 174.600 0.261 0.000 1.240 55 S CA -0.730 57.629 58.200 0.265 0.000 0.986 55 S CB 0.360 63.747 63.200 0.312 0.000 0.985 55 S HN 0.602 nan 8.310 nan 0.000 0.562 56 F N 1.417 121.435 119.950 0.115 0.000 2.120 56 F HA -0.088 4.441 4.527 0.004 0.000 0.300 56 F C 2.148 177.974 175.800 0.044 0.000 1.095 56 F CA 2.038 60.057 58.000 0.031 0.000 1.249 56 F CB -0.320 38.732 39.000 0.087 0.000 0.995 56 F HN 0.761 nan 8.300 nan 0.000 0.480 57 E N -0.725 119.567 120.200 0.154 0.000 2.481 57 E HA 0.004 4.357 4.350 0.004 0.000 0.198 57 E C 0.261 176.890 176.600 0.048 0.000 1.027 57 E CA -0.179 56.263 56.400 0.070 0.000 0.900 57 E CB 0.131 29.937 29.700 0.177 0.000 0.993 57 E HN 0.212 nan 8.360 nan 0.000 0.482 58 E N 0.484 120.712 120.200 0.046 0.000 2.383 58 E HA 0.009 4.361 4.350 0.004 0.000 0.264 58 E C 0.020 176.634 176.600 0.023 0.000 1.050 58 E CA -0.065 56.345 56.400 0.016 0.000 0.896 58 E CB 0.407 30.100 29.700 -0.012 0.000 0.982 58 E HN 0.144 nan 8.360 nan 0.000 0.424 59 F N 3.305 123.173 119.950 -0.135 0.000 2.789 59 F HA 0.336 4.866 4.527 0.004 0.000 0.320 59 F C 0.471 176.146 175.800 -0.209 0.000 1.079 59 F CA -0.689 57.197 58.000 -0.190 0.000 1.205 59 F CB -0.496 38.341 39.000 -0.272 0.000 1.046 59 F HN 0.353 nan 8.300 nan 0.000 0.586 60 I N -0.571 119.483 120.570 -0.860 0.000 2.945 60 I HA 0.151 4.324 4.170 0.004 0.000 0.292 60 I C 2.023 177.997 176.117 -0.239 0.000 1.093 60 I CA -0.414 60.538 61.300 -0.580 0.000 1.336 60 I CB 0.368 38.043 38.000 -0.542 0.000 1.435 60 I HN 0.143 nan 8.210 nan 0.000 0.593 61 H N 2.634 121.555 119.070 -0.248 0.000 2.394 61 H HA -0.166 4.393 4.556 0.004 0.000 0.297 61 H C -0.144 175.169 175.328 -0.025 0.000 1.113 61 H CA 2.171 58.144 56.048 -0.125 0.000 1.277 61 H CB 0.146 29.852 29.762 -0.093 0.000 1.370 61 H HN 0.824 nan 8.280 nan 0.000 0.506 62 H N -3.393 115.627 119.070 -0.083 0.000 3.024 62 H HA 0.129 4.688 4.556 0.004 0.000 0.324 62 H C -0.759 174.569 175.328 -0.001 0.000 1.347 62 H CA -0.558 55.444 56.048 -0.077 0.000 1.182 62 H CB 0.379 30.111 29.762 -0.051 0.000 1.889 62 H HN 0.032 nan 8.280 nan 0.000 0.528 63 N N -0.279 118.554 118.700 0.221 0.000 2.197 63 N HA 0.226 4.968 4.740 0.004 0.000 0.201 63 N C -0.697 175.010 175.510 0.328 0.000 1.148 63 N CA 0.010 53.209 53.050 0.249 0.000 0.883 63 N CB 1.179 39.817 38.487 0.251 0.000 1.012 63 N HN 0.276 nan 8.380 nan 0.000 0.507 64 L N 0.711 122.093 121.223 0.265 0.000 2.526 64 L HA 0.478 4.821 4.340 0.004 0.000 0.263 64 L C -1.849 174.934 176.870 -0.145 0.000 0.943 64 L CA -0.737 54.174 54.840 0.118 0.000 0.859 64 L CB 1.987 44.103 42.059 0.096 0.000 1.313 64 L HN -0.302 nan 8.230 nan 0.000 0.406 65 V N 5.859 125.625 119.914 -0.248 0.000 2.378 65 V HA 0.477 4.599 4.120 0.004 0.000 0.288 65 V C -0.261 175.607 176.094 -0.377 0.000 1.016 65 V CA -0.500 61.465 62.300 -0.557 0.000 0.840 65 V CB 1.581 32.951 31.823 -0.755 0.000 0.994 65 V HN 0.571 nan 8.190 nan 0.000 0.431 66 L N 4.593 125.601 121.223 -0.357 0.000 2.257 66 L HA 0.551 4.894 4.340 0.004 0.000 0.290 66 L C 0.192 176.956 176.870 -0.176 0.000 1.044 66 L CA 0.030 54.732 54.840 -0.229 0.000 0.810 66 L CB 1.391 43.342 42.059 -0.179 0.000 1.193 66 L HN 0.566 nan 8.230 nan 0.000 0.425 67 T N 2.892 117.372 114.554 -0.124 0.000 2.792 67 T HA 0.204 4.557 4.350 0.004 0.000 0.280 67 T C -0.146 174.538 174.700 -0.027 0.000 0.990 67 T CA -0.653 61.402 62.100 -0.075 0.000 0.960 67 T CB 1.644 70.468 68.868 -0.074 0.000 0.939 67 T HN 0.403 nan 8.240 nan 0.000 0.439 68 K N 2.264 122.659 120.400 -0.008 0.000 2.412 68 K HA 0.482 4.804 4.320 0.004 0.000 0.281 68 K C 0.215 176.819 176.600 0.006 0.000 1.027 68 K CA -0.055 56.235 56.287 0.005 0.000 0.989 68 K CB 0.050 32.557 32.500 0.011 0.000 0.935 68 K HN 0.833 nan 8.250 nan 0.000 0.475 69 G N 3.374 112.179 108.800 0.008 0.000 2.608 69 G HA2 0.283 4.246 3.960 0.004 0.000 0.291 69 G HA3 0.283 4.246 3.960 0.004 0.000 0.291 69 G C -2.456 172.447 174.900 0.004 0.000 1.425 69 G CA -0.927 44.176 45.100 0.006 0.000 0.787 69 G HN 0.456 nan 8.290 nan 0.000 0.484 70 P HA 0.095 nan 4.420 nan 0.000 0.224 70 P C 0.212 177.507 177.300 -0.008 0.000 1.157 70 P CA 0.585 63.682 63.100 -0.005 0.000 0.799 70 P CB 0.664 32.360 31.700 -0.006 0.000 0.809 71 V N 0.758 120.669 119.914 -0.005 0.000 2.443 71 V HA 0.515 4.637 4.120 0.004 0.000 0.293 71 V C 0.157 176.255 176.094 0.008 0.000 1.021 71 V CA -1.415 60.879 62.300 -0.009 0.000 0.848 71 V CB 1.319 33.134 31.823 -0.014 0.000 0.998 71 V HN 0.093 nan 8.190 nan 0.000 0.424 72 A N 4.073 126.896 122.820 0.004 0.000 2.524 72 A HA 0.750 5.072 4.320 0.004 0.000 0.250 72 A C 0.488 178.139 177.584 0.111 0.000 1.078 72 A CA 0.895 52.966 52.037 0.058 0.000 0.761 72 A CB 0.046 18.989 19.000 -0.096 0.000 1.012 72 A HN 1.877 nan 8.150 nan 0.000 0.500 73 A N 1.724 124.668 122.820 0.208 0.000 2.515 73 A HA 0.564 4.886 4.320 0.004 0.000 0.292 73 A C -1.233 176.362 177.584 0.017 0.000 1.065 73 A CA -0.520 51.598 52.037 0.135 0.000 0.641 73 A CB 0.254 19.270 19.000 0.027 0.000 1.306 73 A HN 1.965 nan 8.150 nan 0.000 0.441 74 L N 0.505 121.701 121.223 -0.045 0.000 2.265 74 L HA 0.625 4.967 4.340 0.004 0.000 0.288 74 L C 0.898 177.703 176.870 -0.109 0.000 1.058 74 L CA 0.206 54.969 54.840 -0.129 0.000 0.809 74 L CB 0.865 42.856 42.059 -0.113 0.000 1.179 74 L HN 0.843 nan 8.230 nan 0.000 0.429 75 K N 3.786 124.109 120.400 -0.129 0.000 2.308 75 K HA 0.531 4.854 4.320 0.004 0.000 0.197 75 K C -0.269 176.243 176.600 -0.146 0.000 1.049 75 K CA 0.582 56.802 56.287 -0.111 0.000 0.991 75 K CB 0.441 32.888 32.500 -0.087 0.000 0.836 75 K HN 0.765 nan 8.250 nan 0.000 0.500 76 A N 1.353 124.055 122.820 -0.196 0.000 2.565 76 A HA 0.402 4.724 4.320 0.004 0.000 0.298 76 A C -1.330 175.988 177.584 -0.443 0.000 1.062 76 A CA -0.932 50.945 52.037 -0.268 0.000 0.723 76 A CB 0.812 19.661 19.000 -0.252 0.000 1.282 76 A HN 0.201 nan 8.150 nan 0.000 0.400 77 M N 1.825 121.079 119.600 -0.576 0.000 2.125 77 M HA 0.779 5.261 4.480 0.004 0.000 0.321 77 M C -0.177 175.514 176.300 -1.014 0.000 0.983 77 M CA -0.522 54.129 55.300 -1.081 0.000 0.934 77 M CB 1.626 33.335 32.600 -1.485 0.000 1.542 77 M HN 0.979 nan 8.290 nan 0.000 0.424 78 A N 3.824 126.032 122.820 -1.020 0.000 2.292 78 A HA 0.865 5.188 4.320 0.004 0.000 0.319 78 A C -1.416 175.789 177.584 -0.632 0.000 1.206 78 A CA -0.443 51.116 52.037 -0.797 0.000 0.835 78 A CB 0.498 18.831 19.000 -1.111 0.000 1.164 78 A HN 0.794 nan 8.150 nan 0.000 0.505 79 F N 1.044 120.811 119.950 -0.305 0.000 2.469 79 F HA 0.545 5.075 4.527 0.004 0.000 0.332 79 F C 0.717 176.332 175.800 -0.310 0.000 1.103 79 F CA -0.396 57.467 58.000 -0.228 0.000 0.979 79 F CB 1.866 40.708 39.000 -0.263 0.000 1.137 79 F HN 0.648 nan 8.300 nan 0.000 0.463 80 R N 2.608 122.980 120.500 -0.213 0.000 2.357 80 R HA 0.679 5.021 4.340 0.004 0.000 0.296 80 R C -0.966 175.226 176.300 -0.181 0.000 1.052 80 R CA -0.585 55.157 56.100 -0.597 0.000 0.988 80 R CB 1.066 31.038 30.300 -0.546 0.000 1.025 80 R HN 0.624 nan 8.270 nan 0.000 0.469 81 V N 1.742 121.589 119.914 -0.111 0.000 2.966 81 V HA 0.411 4.533 4.120 0.004 0.000 0.317 81 V C 1.310 177.498 176.094 0.156 0.000 1.070 81 V CA -0.802 61.535 62.300 0.062 0.000 1.008 81 V CB 1.755 33.647 31.823 0.114 0.000 1.070 81 V HN 0.932 nan 8.190 nan 0.000 0.457 82 R N 0.821 121.381 120.500 0.100 0.000 2.081 82 R HA -0.007 4.336 4.340 0.004 0.000 0.235 82 R C 0.919 177.263 176.300 0.073 0.000 1.131 82 R CA 1.846 58.019 56.100 0.122 0.000 0.960 82 R CB -0.090 30.229 30.300 0.032 0.000 0.856 82 R HN 1.057 nan 8.270 nan 0.000 0.436 83 T N -5.031 109.453 114.554 -0.117 0.000 2.865 83 T HA 0.376 4.729 4.350 0.004 0.000 0.294 83 T C -2.402 172.038 174.700 -0.433 0.000 1.119 83 T CA -1.927 59.865 62.100 -0.513 0.000 1.007 83 T CB 2.226 70.911 68.868 -0.306 0.000 1.225 83 T HN -0.237 nan 8.240 nan 0.000 0.515 84 P HA -0.026 nan 4.420 nan 0.000 0.216 84 P C 1.066 178.335 177.300 -0.052 0.000 1.150 84 P CA 1.045 64.040 63.100 -0.174 0.000 0.837 84 P CB 0.027 31.634 31.700 -0.154 0.000 0.786 85 E N -0.583 119.562 120.200 -0.092 0.000 2.209 85 E HA -0.174 4.179 4.350 0.004 0.000 0.196 85 E C 1.626 178.213 176.600 -0.021 0.000 0.993 85 E CA 0.959 57.334 56.400 -0.042 0.000 0.819 85 E CB -0.993 28.674 29.700 -0.056 0.000 0.745 85 E HN 0.338 nan 8.360 nan 0.000 0.477 86 D N -0.242 120.141 120.400 -0.029 0.000 2.218 86 D HA -0.099 4.543 4.640 0.004 0.000 0.204 86 D C 1.759 178.070 176.300 0.019 0.000 0.976 86 D CA 0.661 54.650 54.000 -0.017 0.000 0.853 86 D CB 0.222 41.013 40.800 -0.015 0.000 0.939 86 D HN 0.091 nan 8.370 nan 0.000 0.481 87 V N 1.735 121.697 119.914 0.080 0.000 2.295 87 V HA -0.212 3.910 4.120 0.004 0.000 0.246 87 V C 2.044 178.198 176.094 0.100 0.000 1.049 87 V CA 1.583 63.968 62.300 0.141 0.000 1.024 87 V CB -0.351 31.592 31.823 0.200 0.000 0.648 87 V HN 0.091 nan 8.190 nan 0.000 0.447 88 D N 0.175 120.619 120.400 0.073 0.000 2.123 88 D HA -0.187 4.455 4.640 0.004 0.000 0.196 88 D C 2.225 178.552 176.300 0.045 0.000 0.992 88 D CA 1.379 55.416 54.000 0.062 0.000 0.833 88 D CB -0.168 40.657 40.800 0.041 0.000 0.954 88 D HN 0.438 nan 8.370 nan 0.000 0.455 89 K N 0.735 121.144 120.400 0.015 0.000 2.097 89 K HA -0.063 4.259 4.320 0.004 0.000 0.206 89 K C 2.169 178.765 176.600 -0.008 0.000 1.049 89 K CA 1.076 57.363 56.287 -0.001 0.000 0.933 89 K CB -0.048 32.430 32.500 -0.036 0.000 0.717 89 K HN 0.018 nan 8.250 nan 0.000 0.442 90 A N 1.351 124.134 122.820 -0.062 0.000 1.902 90 A HA -0.236 4.086 4.320 0.004 0.000 0.217 90 A C 2.079 179.738 177.584 0.126 0.000 1.181 90 A CA 1.702 53.660 52.037 -0.132 0.000 0.623 90 A CB -0.446 18.336 19.000 -0.364 0.000 0.818 90 A HN 0.406 nan 8.150 nan 0.000 0.443 91 E N -0.105 120.179 120.200 0.139 0.000 2.051 91 E HA -0.138 4.215 4.350 0.004 0.000 0.192 91 E C 2.083 178.782 176.600 0.164 0.000 0.991 91 E CA 1.203 57.714 56.400 0.184 0.000 0.799 91 E CB -0.277 29.511 29.700 0.147 0.000 0.748 91 E HN 0.527 nan 8.360 nan 0.000 0.449 92 A N -0.043 122.845 122.820 0.113 0.000 1.930 92 A HA -0.177 4.145 4.320 0.004 0.000 0.217 92 A C 2.027 179.653 177.584 0.069 0.000 1.175 92 A CA 1.352 53.436 52.037 0.078 0.000 0.627 92 A CB -0.849 18.182 19.000 0.051 0.000 0.815 92 A HN 0.570 nan 8.150 nan 0.000 0.443 93 Y N -1.084 119.173 120.300 -0.072 0.000 2.145 93 Y HA -0.242 4.311 4.550 0.004 0.000 0.286 93 Y C 2.159 177.921 175.900 -0.231 0.000 1.145 93 Y CA 2.053 60.043 58.100 -0.184 0.000 1.148 93 Y CB -0.431 37.853 38.460 -0.293 0.000 0.981 93 Y HN 0.367 nan 8.280 nan 0.000 0.507 94 Y N 0.335 120.775 120.300 0.233 0.000 2.293 94 Y HA -0.208 4.344 4.550 0.004 0.000 0.291 94 Y C 2.581 178.519 175.900 0.063 0.000 1.137 94 Y CA 1.725 59.924 58.100 0.165 0.000 1.202 94 Y CB -0.529 38.040 38.460 0.182 0.000 0.990 94 Y HN 0.232 nan 8.280 nan 0.000 0.537 95 Q N -0.214 119.681 119.800 0.159 0.000 2.119 95 Q HA -0.225 4.118 4.340 0.004 0.000 0.201 95 Q C 2.155 178.162 176.000 0.011 0.000 0.972 95 Q CA 1.494 57.349 55.803 0.086 0.000 0.847 95 Q CB -0.104 28.678 28.738 0.074 0.000 0.903 95 Q HN 0.521 nan 8.270 nan 0.000 0.433 96 E N 0.437 120.606 120.200 -0.052 0.000 2.204 96 E HA -0.155 4.197 4.350 0.004 0.000 0.194 96 E C 1.502 178.031 176.600 -0.118 0.000 0.989 96 E CA 0.510 56.847 56.400 -0.104 0.000 0.824 96 E CB 0.100 29.695 29.700 -0.175 0.000 0.756 96 E HN 0.335 nan 8.360 nan 0.000 0.477 97 L N -0.548 120.599 121.223 -0.126 0.000 2.610 97 L HA 0.089 4.432 4.340 0.004 0.000 0.232 97 L C 1.371 178.232 176.870 -0.015 0.000 1.149 97 L CA 0.488 55.275 54.840 -0.088 0.000 0.872 97 L CB 0.098 42.111 42.059 -0.077 0.000 0.992 97 L HN 0.367 nan 8.230 nan 0.000 0.447 98 G N -0.695 108.109 108.800 0.007 0.000 2.153 98 G HA2 -0.276 3.686 3.960 0.004 0.000 0.252 98 G HA3 -0.276 3.686 3.960 0.004 0.000 0.252 98 G C 0.268 175.194 174.900 0.043 0.000 0.994 98 G CA 0.109 45.220 45.100 0.018 0.000 0.698 98 G HN 0.344 nan 8.290 nan 0.000 0.521 99 C N 0.039 119.397 119.300 0.095 0.000 2.534 99 C HA 0.616 5.079 4.460 0.004 0.000 0.385 99 C C 1.373 176.418 174.990 0.091 0.000 1.264 99 C CA -0.788 58.295 59.018 0.107 0.000 2.342 99 C CB 0.960 28.832 27.740 0.220 0.000 2.564 99 C HN 0.655 nan 8.230 nan 0.000 0.603 100 R N 1.434 121.963 120.500 0.049 0.000 2.401 100 R HA 0.363 4.706 4.340 0.004 0.000 0.299 100 R C 0.093 176.428 176.300 0.058 0.000 1.064 100 R CA 0.462 56.588 56.100 0.044 0.000 1.000 100 R CB 0.439 30.749 30.300 0.017 0.000 0.973 100 R HN 0.983 nan 8.270 nan 0.000 0.438 101 T N 0.439 115.044 114.554 0.084 0.000 2.916 101 T HA 0.460 4.813 4.350 0.004 0.000 0.292 101 T C -0.741 174.034 174.700 0.127 0.000 1.064 101 T CA -0.922 61.242 62.100 0.108 0.000 1.011 101 T CB 2.058 71.015 68.868 0.148 0.000 1.152 101 T HN 0.667 nan 8.240 nan 0.000 0.510 102 E N 0.175 120.482 120.200 0.178 0.000 2.311 102 E HA 0.469 4.822 4.350 0.004 0.000 0.281 102 E C -1.434 175.388 176.600 0.369 0.000 0.905 102 E CA -0.711 55.840 56.400 0.252 0.000 0.778 102 E CB 2.096 31.981 29.700 0.308 0.000 1.240 102 E HN 0.719 nan 8.360 nan 0.000 0.410 103 R N 3.401 124.057 120.500 0.259 0.000 2.621 103 R HA 0.520 4.862 4.340 0.004 0.000 0.292 103 R C -1.147 175.195 176.300 0.070 0.000 0.969 103 R CA -0.594 55.649 56.100 0.238 0.000 0.887 103 R CB 1.302 31.710 30.300 0.179 0.000 1.180 103 R HN 0.441 nan 8.270 nan 0.000 0.450 104 R N 3.621 124.107 120.500 -0.023 0.000 2.502 104 R HA 0.225 4.568 4.340 0.004 0.000 0.300 104 R C 0.067 176.335 176.300 -0.054 0.000 0.984 104 R CA -0.758 55.226 56.100 -0.192 0.000 0.882 104 R CB 1.949 31.883 30.300 -0.610 0.000 1.180 104 R HN 0.609 nan 8.270 nan 0.000 0.444 105 K N 0.938 121.325 120.400 -0.022 0.000 2.365 105 K HA -0.102 4.220 4.320 0.004 0.000 0.199 105 K C 0.705 177.308 176.600 0.005 0.000 1.045 105 K CA 1.200 57.499 56.287 0.021 0.000 0.962 105 K CB 0.260 32.772 32.500 0.019 0.000 0.759 105 K HN 0.579 nan 8.250 nan 0.000 0.469 106 D N -0.371 120.001 120.400 -0.047 0.000 2.363 106 D HA 0.074 4.717 4.640 0.004 0.000 0.214 106 D C 0.660 176.916 176.300 -0.073 0.000 1.093 106 D CA 0.151 54.117 54.000 -0.057 0.000 0.837 106 D CB 0.196 40.949 40.800 -0.077 0.000 0.948 106 D HN 0.103 nan 8.370 nan 0.000 0.507 107 G N 0.393 109.151 108.800 -0.070 0.000 2.755 107 G HA2 -0.271 3.691 3.960 0.004 0.000 0.686 107 G HA3 -0.271 3.691 3.960 0.004 0.000 0.686 107 G C -0.147 174.678 174.900 -0.125 0.000 1.427 107 G CA -0.370 44.718 45.100 -0.020 0.000 0.873 107 G HN 0.107 nan 8.290 nan 0.000 0.580 108 F N 0.200 120.169 119.950 0.032 0.000 2.619 108 F HA 0.374 4.903 4.527 0.004 0.000 0.293 108 F C 1.740 177.552 175.800 0.021 0.000 1.119 108 F CA 1.087 59.107 58.000 0.033 0.000 1.445 108 F CB 0.373 39.407 39.000 0.055 0.000 1.119 108 F HN 0.776 nan 8.300 nan 0.000 0.573 109 V N -3.284 116.736 119.914 0.177 0.000 3.130 109 V HA 0.455 4.578 4.120 0.004 0.000 0.310 109 V C -0.364 175.753 176.094 0.039 0.000 1.158 109 V CA -1.922 60.454 62.300 0.126 0.000 1.029 109 V CB 1.563 33.441 31.823 0.091 0.000 1.057 109 V HN -0.155 nan 8.190 nan 0.000 0.436 110 K N 0.935 121.325 120.400 -0.016 0.000 2.469 110 K HA 0.447 4.770 4.320 0.004 0.000 0.274 110 K C 1.245 177.579 176.600 -0.443 0.000 0.983 110 K CA 1.157 57.224 56.287 -0.367 0.000 0.974 110 K CB 0.433 32.444 32.500 -0.814 0.000 0.913 110 K HN 1.679 nan 8.250 nan 0.000 0.493 111 G N 1.488 109.914 108.800 -0.623 0.000 2.199 111 G HA2 -0.212 3.751 3.960 0.004 0.000 0.254 111 G HA3 -0.212 3.751 3.960 0.004 0.000 0.254 111 G C 0.023 174.715 174.900 -0.345 0.000 0.982 111 G CA -0.133 44.498 45.100 -0.781 0.000 0.632 111 G HN 0.413 nan 8.290 nan 0.000 0.529 112 I N 0.958 121.388 120.570 -0.232 0.000 2.530 112 I HA 0.662 4.834 4.170 0.004 0.000 0.297 112 I C 1.211 177.284 176.117 -0.073 0.000 1.011 112 I CA -0.080 61.096 61.300 -0.207 0.000 1.107 112 I CB 1.036 38.871 38.000 -0.273 0.000 1.285 112 I HN 0.125 nan 8.210 nan 0.000 0.436 113 G N 3.073 111.887 108.800 0.022 0.000 3.227 113 G HA2 0.087 4.049 3.960 0.004 0.000 0.171 113 G HA3 0.087 4.049 3.960 0.004 0.000 0.171 113 G C -0.557 174.425 174.900 0.135 0.000 1.463 113 G CA -0.105 45.036 45.100 0.069 0.000 1.016 113 G HN 0.549 nan 8.290 nan 0.000 0.594 114 D N 0.754 121.254 120.400 0.168 0.000 2.531 114 D HA 0.410 5.053 4.640 0.004 0.000 0.239 114 D C 0.070 176.547 176.300 0.295 0.000 1.144 114 D CA 0.940 55.054 54.000 0.190 0.000 0.869 114 D CB 0.382 41.289 40.800 0.178 0.000 1.160 114 D HN 0.568 nan 8.370 nan 0.000 0.484 115 A N 3.433 126.442 122.820 0.315 0.000 2.574 115 A HA 0.586 4.909 4.320 0.004 0.000 0.297 115 A C -1.751 176.132 177.584 0.499 0.000 1.062 115 A CA -0.850 51.456 52.037 0.449 0.000 0.686 115 A CB 1.348 20.649 19.000 0.501 0.000 1.285 115 A HN 0.553 nan 8.150 nan 0.000 0.403 116 L N 1.358 122.858 121.223 0.462 0.000 2.341 116 L HA 0.771 5.114 4.340 0.004 0.000 0.278 116 L C -0.294 176.741 176.870 0.275 0.000 1.005 116 L CA -0.142 54.942 54.840 0.407 0.000 0.818 116 L CB 1.408 43.689 42.059 0.370 0.000 1.259 116 L HN 0.747 nan 8.230 nan 0.000 0.418 117 R N 4.050 124.615 120.500 0.108 0.000 2.637 117 R HA 0.854 5.197 4.340 0.004 0.000 0.291 117 R C -1.288 174.999 176.300 -0.022 0.000 0.963 117 R CA -0.798 55.219 56.100 -0.137 0.000 0.901 117 R CB 2.297 32.222 30.300 -0.625 0.000 1.160 117 R HN 0.616 nan 8.270 nan 0.000 0.457 118 V N -1.533 118.347 119.914 -0.057 0.000 3.159 118 V HA 0.497 4.620 4.120 0.004 0.000 0.308 118 V C -0.811 175.214 176.094 -0.116 0.000 1.190 118 V CA -1.032 61.214 62.300 -0.091 0.000 1.037 118 V CB 2.424 34.083 31.823 -0.273 0.000 1.060 118 V HN 0.733 nan 8.190 nan 0.000 0.437 119 E N 2.884 123.025 120.200 -0.098 0.000 2.070 119 E HA 0.274 4.627 4.350 0.004 0.000 0.261 119 E C -0.909 175.622 176.600 -0.116 0.000 0.926 119 E CA -0.518 55.820 56.400 -0.103 0.000 0.760 119 E CB 0.933 30.587 29.700 -0.078 0.000 1.133 119 E HN 0.932 nan 8.360 nan 0.000 0.420 120 D N 3.184 123.479 120.400 -0.175 0.000 2.369 120 D HA 0.010 4.652 4.640 0.004 0.000 0.241 120 D C -1.679 174.523 176.300 -0.162 0.000 1.271 120 D CA -1.658 52.252 54.000 -0.150 0.000 0.942 120 D CB 0.709 41.349 40.800 -0.266 0.000 1.129 120 D HN 0.052 nan 8.370 nan 0.000 0.476 121 P HA -0.052 nan 4.420 nan 0.000 0.220 121 P C 1.009 178.154 177.300 -0.258 0.000 1.144 121 P CA 1.110 64.039 63.100 -0.286 0.000 0.800 121 P CB 0.072 31.496 31.700 -0.461 0.000 0.772 122 L N -2.824 118.252 121.223 -0.245 0.000 2.611 122 L HA 0.308 4.650 4.340 0.004 0.000 0.229 122 L C 1.368 178.135 176.870 -0.171 0.000 1.137 122 L CA 0.499 55.291 54.840 -0.080 0.000 0.901 122 L CB -0.759 41.398 42.059 0.163 0.000 1.098 122 L HN 0.114 nan 8.230 nan 0.000 0.456 123 G N -0.061 108.607 108.800 -0.220 0.000 2.143 123 G HA2 -0.295 3.667 3.960 0.004 0.000 0.249 123 G HA3 -0.295 3.667 3.960 0.004 0.000 0.249 123 G C -0.001 174.628 174.900 -0.452 0.000 0.981 123 G CA -0.352 44.555 45.100 -0.322 0.000 0.665 123 G HN 0.179 nan 8.290 nan 0.000 0.528 124 F N 1.636 121.471 119.950 -0.192 0.000 2.385 124 F HA 0.528 5.058 4.527 0.004 0.000 0.336 124 F C -1.563 174.149 175.800 -0.148 0.000 1.100 124 F CA -2.333 55.572 58.000 -0.157 0.000 1.116 124 F CB 1.762 40.675 39.000 -0.146 0.000 1.166 124 F HN -0.124 nan 8.300 nan 0.000 0.511 125 P HA 0.128 nan 4.420 nan 0.000 0.273 125 P C -1.401 175.957 177.300 0.097 0.000 1.531 125 P CA -0.137 62.966 63.100 0.005 0.000 1.027 125 P CB 0.150 31.805 31.700 -0.076 0.000 1.387 126 Y N 1.471 121.686 120.300 -0.143 0.000 2.334 126 Y HA 0.413 4.965 4.550 0.004 0.000 0.328 126 Y C 1.009 176.724 175.900 -0.308 0.000 1.130 126 Y CA -1.285 56.689 58.100 -0.210 0.000 1.163 126 Y CB 1.437 39.828 38.460 -0.115 0.000 1.207 126 Y HN 0.395 nan 8.280 nan 0.000 0.471 127 E N 2.727 122.726 120.200 -0.336 0.000 2.248 127 E HA 0.555 4.908 4.350 0.004 0.000 0.267 127 E C -2.009 174.363 176.600 -0.380 0.000 0.877 127 E CA -0.512 55.741 56.400 -0.246 0.000 0.759 127 E CB 1.084 30.667 29.700 -0.195 0.000 1.182 127 E HN 0.388 nan 8.360 nan 0.000 0.418 128 F N 4.416 124.512 119.950 0.244 0.000 2.495 128 F HA 0.608 5.138 4.527 0.004 0.000 0.327 128 F C -0.432 175.575 175.800 0.345 0.000 1.103 128 F CA -0.686 57.461 58.000 0.245 0.000 0.949 128 F CB 1.340 40.457 39.000 0.196 0.000 1.142 128 F HN 0.446 nan 8.300 nan 0.000 0.457 129 F N 1.098 121.242 119.950 0.325 0.000 2.741 129 F HA 0.550 5.079 4.527 0.004 0.000 0.311 129 F C -1.133 174.844 175.800 0.295 0.000 1.149 129 F CA -1.271 56.901 58.000 0.287 0.000 0.930 129 F CB 1.100 40.242 39.000 0.237 0.000 1.312 129 F HN 0.390 nan 8.300 nan 0.000 0.450 130 F N 0.631 120.696 119.950 0.192 0.000 2.495 130 F HA 0.495 5.025 4.527 0.004 0.000 0.272 130 F C 0.444 176.431 175.800 0.312 0.000 0.919 130 F CA 0.343 58.389 58.000 0.077 0.000 1.178 130 F CB 0.143 39.191 39.000 0.079 0.000 1.030 130 F HN 0.531 nan 8.300 nan 0.000 0.777 131 E N 1.515 121.939 120.200 0.374 0.000 2.384 131 E HA 0.334 4.686 4.350 0.004 0.000 0.266 131 E C -0.549 176.155 176.600 0.173 0.000 1.012 131 E CA 0.436 56.950 56.400 0.190 0.000 0.901 131 E CB 0.900 30.743 29.700 0.237 0.000 0.967 131 E HN 0.143 nan 8.360 nan 0.000 0.435 132 T N 1.633 116.223 114.554 0.061 0.000 3.047 132 T HA 0.148 4.501 4.350 0.004 0.000 0.340 132 T C -0.907 173.834 174.700 0.068 0.000 1.421 132 T CA -0.765 61.346 62.100 0.019 0.000 1.090 132 T CB 1.205 70.088 68.868 0.025 0.000 1.292 132 T HN 0.314 nan 8.240 nan 0.000 0.480 133 T N 4.819 119.377 114.554 0.008 0.000 2.853 133 T HA 0.233 4.586 4.350 0.004 0.000 0.298 133 T C -0.116 174.722 174.700 0.230 0.000 0.978 133 T CA 0.175 62.319 62.100 0.072 0.000 1.152 133 T CB -0.205 68.643 68.868 -0.034 0.000 0.914 133 T HN 0.479 nan 8.240 nan 0.000 0.539 134 H N 1.551 120.663 119.070 0.070 0.000 2.652 134 H HA 0.454 5.012 4.556 0.004 0.000 0.349 134 H C 0.541 175.935 175.328 0.110 0.000 1.099 134 H CA -0.561 55.563 56.048 0.127 0.000 1.417 134 H CB 0.416 30.278 29.762 0.167 0.000 1.457 134 H HN 0.453 nan 8.280 nan 0.000 0.568 135 V N -0.192 119.831 119.914 0.182 0.000 3.164 135 V HA 0.387 4.510 4.120 0.004 0.000 0.313 135 V C 0.286 176.431 176.094 0.085 0.000 1.188 135 V CA -1.345 61.023 62.300 0.114 0.000 1.058 135 V CB 1.833 33.689 31.823 0.055 0.000 1.110 135 V HN 0.760 nan 8.190 nan 0.000 0.453 136 E N 1.270 121.497 120.200 0.044 0.000 2.406 136 E HA 0.077 4.430 4.350 0.004 0.000 0.258 136 E C 0.115 176.703 176.600 -0.019 0.000 1.043 136 E CA -0.194 56.215 56.400 0.015 0.000 0.929 136 E CB 0.408 30.103 29.700 -0.008 0.000 0.969 136 E HN 0.602 nan 8.360 nan 0.000 0.462 137 R N 5.178 125.678 120.500 -0.001 0.000 2.343 137 R HA 0.035 4.378 4.340 0.004 0.000 0.326 137 R C 0.535 176.783 176.300 -0.086 0.000 1.055 137 R CA -0.096 55.991 56.100 -0.021 0.000 0.961 137 R CB 0.235 30.523 30.300 -0.020 0.000 0.978 137 R HN 0.654 nan 8.270 nan 0.000 0.443 138 L N 5.372 126.422 121.223 -0.288 0.000 2.645 138 L HA 0.012 4.354 4.340 0.004 0.000 0.234 138 L C 1.735 178.001 176.870 -1.008 0.000 1.165 138 L CA -0.273 54.222 54.840 -0.575 0.000 0.944 138 L CB -0.652 40.970 42.059 -0.729 0.000 1.149 138 L HN 0.729 nan 8.230 nan 0.000 0.446 139 H N -0.024 118.613 119.070 -0.721 0.000 2.518 139 H HA -0.129 4.429 4.556 0.004 0.000 0.292 139 H C 1.310 176.367 175.328 -0.451 0.000 1.068 139 H CA 1.155 56.851 56.048 -0.588 0.000 1.275 139 H CB -0.091 29.570 29.762 -0.169 0.000 1.375 139 H HN 0.453 nan 8.280 nan 0.000 0.563 140 M N 0.588 119.672 119.600 -0.862 0.000 2.496 140 M HA 0.212 4.695 4.480 0.004 0.000 0.330 140 M C 0.038 176.011 176.300 -0.545 0.000 1.133 140 M CA -0.200 54.654 55.300 -0.742 0.000 0.964 140 M CB 0.942 33.225 32.600 -0.528 0.000 1.401 140 M HN -0.115 nan 8.290 nan 0.000 0.520 141 R N 0.539 120.779 120.500 -0.433 0.000 4.138 141 R HA 0.120 4.463 4.340 0.004 0.000 0.206 141 R C -0.047 176.340 176.300 0.143 0.000 1.667 141 R CA 0.012 56.045 56.100 -0.111 0.000 1.481 141 R CB -0.873 29.362 30.300 -0.107 0.000 1.388 141 R HN 0.354 nan 8.270 nan 0.000 0.776 142 Y N 0.591 121.031 120.300 0.232 0.000 2.574 142 Y HA -0.179 4.373 4.550 0.004 0.000 0.294 142 Y C 1.924 177.926 175.900 0.171 0.000 1.142 142 Y CA 1.139 59.347 58.100 0.180 0.000 1.314 142 Y CB -0.017 38.457 38.460 0.024 0.000 0.991 142 Y HN 0.404 nan 8.280 nan 0.000 0.555 143 D N -0.478 120.074 120.400 0.254 0.000 2.317 143 D HA -0.107 4.535 4.640 0.004 0.000 0.211 143 D C 1.393 177.807 176.300 0.191 0.000 0.966 143 D CA 0.910 55.020 54.000 0.184 0.000 0.876 143 D CB -0.296 40.580 40.800 0.126 0.000 0.927 143 D HN 0.388 nan 8.370 nan 0.000 0.519 144 L N -1.054 120.320 121.223 0.253 0.000 2.664 144 L HA 0.161 4.503 4.340 0.004 0.000 0.233 144 L C 0.214 177.260 176.870 0.292 0.000 1.113 144 L CA -0.552 54.455 54.840 0.278 0.000 0.896 144 L CB 0.005 42.260 42.059 0.327 0.000 1.163 144 L HN -0.104 nan 8.230 nan 0.000 0.497 145 Y N 2.736 123.093 120.300 0.094 0.000 2.677 145 Y HA 0.016 4.569 4.550 0.004 0.000 0.335 145 Y C 1.064 176.929 175.900 -0.059 0.000 1.162 145 Y CA -0.642 57.373 58.100 -0.141 0.000 1.483 145 Y CB 0.470 38.877 38.460 -0.087 0.000 1.209 145 Y HN 0.085 nan 8.280 nan 0.000 0.528 146 S N 3.689 119.170 115.700 -0.366 0.000 2.672 146 S HA 0.580 5.053 4.470 0.004 0.000 0.276 146 S C 1.120 175.497 174.600 -0.373 0.000 1.207 146 S CA -0.488 57.557 58.200 -0.257 0.000 1.002 146 S CB 1.599 64.673 63.200 -0.211 0.000 0.998 146 S HN 0.897 nan 8.310 nan 0.000 0.542 147 A N 1.183 123.911 122.820 -0.153 0.000 2.131 147 A HA 0.217 4.539 4.320 0.004 0.000 0.220 147 A C 1.561 179.083 177.584 -0.104 0.000 1.158 147 A CA 1.191 53.188 52.037 -0.066 0.000 0.665 147 A CB -1.135 17.861 19.000 -0.006 0.000 0.795 147 A HN 1.314 nan 8.150 nan 0.000 0.460 148 G N -0.717 107.965 108.800 -0.196 0.000 4.144 148 G HA2 0.392 4.354 3.960 0.004 0.000 0.297 148 G HA3 0.392 4.354 3.960 0.004 0.000 0.297 148 G C -0.231 174.506 174.900 -0.271 0.000 1.090 148 G CA -0.185 44.807 45.100 -0.179 0.000 0.870 148 G HN 0.274 nan 8.290 nan 0.000 0.532 149 E N 1.064 120.983 120.200 -0.468 0.000 2.558 149 E HA 0.071 4.424 4.350 0.004 0.000 0.255 149 E C 0.268 176.683 176.600 -0.307 0.000 0.968 149 E CA 0.197 56.280 56.400 -0.529 0.000 0.939 149 E CB 0.217 29.239 29.700 -1.131 0.000 0.921 149 E HN 0.223 nan 8.360 nan 0.000 0.477 150 L N 5.719 126.830 121.223 -0.186 0.000 2.278 150 L HA 0.124 4.467 4.340 0.004 0.000 0.287 150 L C 1.319 178.214 176.870 0.041 0.000 1.072 150 L CA -0.558 54.240 54.840 -0.069 0.000 0.819 150 L CB 0.860 42.830 42.059 -0.149 0.000 1.176 150 L HN 0.588 nan 8.230 nan 0.000 0.435 151 V N 0.876 120.813 119.914 0.037 0.000 2.992 151 V HA 0.238 4.361 4.120 0.004 0.000 0.250 151 V C 0.830 177.035 176.094 0.186 0.000 1.090 151 V CA 0.360 62.726 62.300 0.111 0.000 1.101 151 V CB -0.276 31.463 31.823 -0.140 0.000 0.743 151 V HN 0.857 nan 8.190 nan 0.000 0.468 152 R N -0.553 120.065 120.500 0.196 0.000 2.734 152 R HA 0.636 4.979 4.340 0.004 0.000 0.271 152 R C -1.833 174.545 176.300 0.129 0.000 1.021 152 R CA -0.846 55.349 56.100 0.159 0.000 0.893 152 R CB 1.926 32.283 30.300 0.094 0.000 1.244 152 R HN 0.202 nan 8.270 nan 0.000 0.464 153 L N 0.705 121.889 121.223 -0.066 0.000 2.312 153 L HA 0.313 4.656 4.340 0.004 0.000 0.281 153 L C -0.024 176.614 176.870 -0.386 0.000 1.070 153 L CA 0.552 55.118 54.840 -0.457 0.000 0.805 153 L CB 1.381 43.147 42.059 -0.488 0.000 1.174 153 L HN 0.802 nan 8.230 nan 0.000 0.434 154 D N 1.311 121.408 120.400 -0.505 0.000 2.615 154 D HA 0.119 4.761 4.640 0.004 0.000 0.259 154 D C -0.297 175.706 176.300 -0.495 0.000 0.999 154 D CA 0.808 54.573 54.000 -0.392 0.000 0.938 154 D CB 0.350 40.969 40.800 -0.302 0.000 1.121 154 D HN 0.744 nan 8.370 nan 0.000 0.487 155 H N -3.033 115.603 119.070 -0.724 0.000 2.948 155 H HA 0.325 4.883 4.556 0.004 0.000 0.315 155 H C -1.448 173.448 175.328 -0.721 0.000 1.360 155 H CA -0.858 54.710 56.048 -0.801 0.000 1.125 155 H CB 0.074 29.230 29.762 -1.009 0.000 1.844 155 H HN -0.079 nan 8.280 nan 0.000 0.529 156 F N 0.095 119.943 119.950 -0.170 0.000 2.594 156 F HA 0.456 4.986 4.527 0.004 0.000 0.335 156 F C 0.386 176.092 175.800 -0.157 0.000 1.058 156 F CA -0.915 56.949 58.000 -0.227 0.000 0.981 156 F CB 1.520 40.351 39.000 -0.282 0.000 1.289 156 F HN 0.525 nan 8.300 nan 0.000 0.490 157 N N 1.130 119.760 118.700 -0.116 0.000 2.500 157 N HA 0.190 4.933 4.740 0.004 0.000 0.291 157 N C -1.796 173.573 175.510 -0.235 0.000 1.092 157 N CA -0.393 52.485 53.050 -0.286 0.000 0.890 157 N CB 1.614 39.677 38.487 -0.706 0.000 1.466 157 N HN 0.683 nan 8.380 nan 0.000 0.507 158 Q N 1.145 120.793 119.800 -0.254 0.000 2.245 158 Q HA 0.511 4.854 4.340 0.004 0.000 0.256 158 Q C -0.444 175.495 176.000 -0.102 0.000 0.942 158 Q CA -0.926 54.713 55.803 -0.273 0.000 0.896 158 Q CB 2.585 30.898 28.738 -0.709 0.000 1.272 158 Q HN 0.258 nan 8.270 nan 0.000 0.442 159 V N 1.928 121.906 119.914 0.108 0.000 2.350 159 V HA 0.425 4.547 4.120 0.004 0.000 0.276 159 V C -0.085 176.140 176.094 0.219 0.000 1.028 159 V CA -0.279 62.090 62.300 0.114 0.000 0.860 159 V CB 1.391 33.280 31.823 0.111 0.000 0.990 159 V HN 0.778 nan 8.190 nan 0.000 0.453 160 T N 6.004 120.636 114.554 0.129 0.000 2.909 160 T HA 0.500 4.853 4.350 0.004 0.000 0.299 160 T C -2.151 172.582 174.700 0.055 0.000 1.073 160 T CA -1.718 60.466 62.100 0.139 0.000 0.999 160 T CB 2.387 71.361 68.868 0.177 0.000 1.098 160 T HN 0.371 nan 8.240 nan 0.000 0.477 161 P HA 0.049 nan 4.420 nan 0.000 0.216 161 P C -0.095 177.203 177.300 -0.004 0.000 1.153 161 P CA 0.882 63.986 63.100 0.008 0.000 0.848 161 P CB 0.218 31.914 31.700 -0.006 0.000 0.787 162 D N -0.984 119.415 120.400 -0.003 0.000 2.440 162 D HA 0.117 4.759 4.640 0.004 0.000 0.239 162 D C 1.017 177.314 176.300 -0.004 0.000 1.084 162 D CA -0.407 53.586 54.000 -0.012 0.000 0.843 162 D CB 1.609 42.402 40.800 -0.012 0.000 1.097 162 D HN -0.267 nan 8.370 nan 0.000 0.531 163 V N 5.543 125.448 119.914 -0.015 0.000 2.346 163 V HA -0.052 4.071 4.120 0.004 0.000 0.244 163 V C -0.910 175.189 176.094 0.009 0.000 1.037 163 V CA 1.044 63.340 62.300 -0.007 0.000 1.029 163 V CB -1.080 30.735 31.823 -0.014 0.000 0.663 163 V HN 0.493 nan 8.190 nan 0.000 0.454 164 P HA -0.214 nan 4.420 nan 0.000 0.216 164 P C 1.718 179.038 177.300 0.032 0.000 1.153 164 P CA 1.628 64.740 63.100 0.021 0.000 0.858 164 P CB -0.082 31.624 31.700 0.011 0.000 0.789 165 R N -0.267 120.248 120.500 0.025 0.000 2.080 165 R HA -0.098 4.245 4.340 0.004 0.000 0.236 165 R C 2.385 178.729 176.300 0.072 0.000 1.137 165 R CA 2.172 58.293 56.100 0.034 0.000 0.943 165 R CB -1.340 28.966 30.300 0.011 0.000 0.846 165 R HN 0.163 nan 8.270 nan 0.000 0.431 166 G N 0.420 109.263 108.800 0.072 0.000 2.408 166 G HA2 -0.272 3.691 3.960 0.004 0.000 0.217 166 G HA3 -0.272 3.691 3.960 0.004 0.000 0.217 166 G C 1.495 176.488 174.900 0.155 0.000 1.150 166 G CA 0.574 45.758 45.100 0.140 0.000 0.776 166 G HN 0.348 nan 8.290 nan 0.000 0.542 167 R N 0.380 120.926 120.500 0.076 0.000 2.083 167 R HA -0.092 4.250 4.340 0.004 0.000 0.237 167 R C 2.466 178.804 176.300 0.064 0.000 1.137 167 R CA 1.619 57.750 56.100 0.051 0.000 0.951 167 R CB -0.244 30.084 30.300 0.048 0.000 0.851 167 R HN 0.168 nan 8.270 nan 0.000 0.434 168 K N 0.183 120.634 120.400 0.084 0.000 2.057 168 K HA -0.218 4.105 4.320 0.004 0.000 0.207 168 K C 2.045 178.713 176.600 0.113 0.000 1.049 168 K CA 1.721 58.058 56.287 0.084 0.000 0.931 168 K CB -0.621 31.925 32.500 0.077 0.000 0.714 168 K HN 0.305 nan 8.250 nan 0.000 0.440 169 Y N 1.496 121.810 120.300 0.024 0.000 2.128 169 Y HA -0.194 4.358 4.550 0.004 0.000 0.284 169 Y C 2.007 177.941 175.900 0.056 0.000 1.154 169 Y CA 1.707 59.831 58.100 0.040 0.000 1.149 169 Y CB -0.567 37.911 38.460 0.030 0.000 0.976 169 Y HN -0.004 nan 8.280 nan 0.000 0.505 170 L N 0.122 121.153 121.223 -0.320 0.000 2.141 170 L HA -0.148 4.194 4.340 0.004 0.000 0.209 170 L C 2.417 179.243 176.870 -0.073 0.000 1.094 170 L CA 1.519 56.116 54.840 -0.404 0.000 0.763 170 L CB -0.523 41.287 42.059 -0.415 0.000 0.908 170 L HN 0.296 nan 8.230 nan 0.000 0.437 171 E N 0.039 120.232 120.200 -0.011 0.000 2.077 171 E HA -0.217 4.135 4.350 0.004 0.000 0.193 171 E C 1.643 178.252 176.600 0.015 0.000 0.989 171 E CA 1.179 57.600 56.400 0.034 0.000 0.800 171 E CB 0.000 29.723 29.700 0.038 0.000 0.746 171 E HN 0.432 nan 8.360 nan 0.000 0.452 172 D N 0.511 120.917 120.400 0.011 0.000 2.178 172 D HA -0.128 4.514 4.640 0.004 0.000 0.201 172 D C 1.631 177.936 176.300 0.008 0.000 0.980 172 D CA 0.577 54.599 54.000 0.037 0.000 0.842 172 D CB -0.018 40.839 40.800 0.094 0.000 0.948 172 D HN 0.075 nan 8.370 nan 0.000 0.472 173 L N -0.519 120.662 121.223 -0.069 0.000 2.610 173 L HA 0.176 4.519 4.340 0.004 0.000 0.232 173 L C 1.492 178.292 176.870 -0.116 0.000 1.149 173 L CA 1.102 55.843 54.840 -0.166 0.000 0.872 173 L CB -0.228 41.720 42.059 -0.186 0.000 0.992 173 L HN 0.214 nan 8.230 nan 0.000 0.447 174 G N -2.511 106.247 108.800 -0.069 0.000 2.184 174 G HA2 -0.258 3.704 3.960 0.004 0.000 0.206 174 G HA3 -0.258 3.704 3.960 0.004 0.000 0.206 174 G C 0.258 175.018 174.900 -0.233 0.000 0.995 174 G CA -0.149 44.850 45.100 -0.167 0.000 0.651 174 G HN 0.175 nan 8.290 nan 0.000 0.511 175 F N 1.240 121.070 119.950 -0.200 0.000 2.429 175 F HA 0.720 5.249 4.527 0.005 0.000 0.348 175 F C 1.107 176.806 175.800 -0.168 0.000 1.109 175 F CA -0.146 57.728 58.000 -0.209 0.000 1.232 175 F CB 0.869 39.769 39.000 -0.168 0.000 1.157 175 F HN -0.049 nan 8.300 nan 0.000 0.564 176 R N 1.294 121.752 120.500 -0.070 0.000 2.437 176 R HA 0.537 4.880 4.340 0.004 0.000 0.310 176 R C -1.231 175.155 176.300 0.143 0.000 0.955 176 R CA -0.754 55.350 56.100 0.007 0.000 0.851 176 R CB 1.450 31.733 30.300 -0.029 0.000 1.161 176 R HN 0.373 nan 8.270 nan 0.000 0.446 177 V N 2.784 122.786 119.914 0.146 0.000 2.637 177 V HA 0.038 4.160 4.120 0.004 0.000 0.296 177 V C 1.099 177.312 176.094 0.197 0.000 1.046 177 V CA 0.803 63.212 62.300 0.182 0.000 1.066 177 V CB 1.281 33.194 31.823 0.151 0.000 0.968 177 V HN 1.085 nan 8.190 nan 0.000 0.483 178 T N 1.226 115.911 114.554 0.219 0.000 3.056 178 T HA 0.329 4.681 4.350 0.004 0.000 0.241 178 T C 0.345 175.135 174.700 0.150 0.000 1.006 178 T CA -0.121 62.081 62.100 0.170 0.000 1.115 178 T CB 0.462 69.404 68.868 0.123 0.000 0.939 178 T HN 0.628 nan 8.240 nan 0.000 0.462 179 E N 1.206 121.508 120.200 0.169 0.000 2.413 179 E HA 0.543 4.895 4.350 0.004 0.000 0.277 179 E C -1.904 174.885 176.600 0.316 0.000 0.958 179 E CA -0.868 55.618 56.400 0.143 0.000 0.779 179 E CB 2.257 31.893 29.700 -0.107 0.000 1.278 179 E HN 0.505 nan 8.360 nan 0.000 0.456 180 D N -0.028 120.569 120.400 0.328 0.000 2.615 180 D HA 0.479 5.122 4.640 0.004 0.000 0.267 180 D C -0.996 175.553 176.300 0.416 0.000 1.236 180 D CA -0.586 53.679 54.000 0.440 0.000 0.839 180 D CB 0.818 41.805 40.800 0.312 0.000 1.380 180 D HN 0.318 nan 8.370 nan 0.000 0.433 181 I N 0.243 121.070 120.570 0.429 0.000 2.436 181 I HA 0.389 4.561 4.170 0.004 0.000 0.289 181 I C -0.364 175.988 176.117 0.392 0.000 1.010 181 I CA -0.528 61.002 61.300 0.383 0.000 1.098 181 I CB 1.683 39.890 38.000 0.344 0.000 1.266 181 I HN 0.253 nan 8.210 nan 0.000 0.434 182 Q N 3.686 123.702 119.800 0.360 0.000 2.683 182 Q HA 0.448 4.790 4.340 0.004 0.000 0.302 182 Q C -1.710 174.516 176.000 0.375 0.000 1.042 182 Q CA -1.049 54.975 55.803 0.368 0.000 0.773 182 Q CB 2.663 31.540 28.738 0.232 0.000 1.508 182 Q HN 0.660 nan 8.270 nan 0.000 0.459 183 D N -1.486 119.136 120.400 0.370 0.000 2.467 183 D HA 0.186 4.829 4.640 0.004 0.000 0.245 183 D C -0.614 175.837 176.300 0.250 0.000 1.038 183 D CA -0.636 53.569 54.000 0.342 0.000 1.038 183 D CB 0.600 41.653 40.800 0.422 0.000 1.278 183 D HN 0.338 nan 8.370 nan 0.000 0.564 184 D N -1.040 119.508 120.400 0.246 0.000 2.379 184 D HA 0.006 4.648 4.640 0.004 0.000 0.243 184 D C 0.136 176.519 176.300 0.138 0.000 1.088 184 D CA 0.670 54.775 54.000 0.174 0.000 0.925 184 D CB 0.106 41.002 40.800 0.160 0.000 0.888 184 D HN 0.420 nan 8.370 nan 0.000 0.529 185 E N -1.292 118.996 120.200 0.147 0.000 2.812 185 E HA 0.224 4.576 4.350 0.004 0.000 0.211 185 E C 1.099 177.746 176.600 0.078 0.000 0.986 185 E CA -0.083 56.380 56.400 0.106 0.000 1.119 185 E CB 0.579 30.348 29.700 0.115 0.000 1.046 185 E HN 0.198 nan 8.360 nan 0.000 0.474 186 G N 1.659 110.508 108.800 0.082 0.000 2.220 186 G HA2 -0.353 3.610 3.960 0.004 0.000 0.269 186 G HA3 -0.353 3.610 3.960 0.004 0.000 0.269 186 G C 0.641 175.549 174.900 0.013 0.000 0.977 186 G CA 1.021 46.152 45.100 0.053 0.000 0.634 186 G HN 0.403 nan 8.290 nan 0.000 0.539 187 T N 0.802 115.345 114.554 -0.018 0.000 2.779 187 T HA 0.527 4.880 4.350 0.004 0.000 0.296 187 T C 0.458 175.011 174.700 -0.245 0.000 0.938 187 T CA 0.825 62.824 62.100 -0.168 0.000 1.119 187 T CB 0.822 69.524 68.868 -0.276 0.000 0.891 187 T HN 0.258 nan 8.240 nan 0.000 0.526 188 T N 5.536 119.969 114.554 -0.201 0.000 2.845 188 T HA 0.347 4.700 4.350 0.004 0.000 0.288 188 T C 0.035 174.604 174.700 -0.218 0.000 0.980 188 T CA -0.318 61.730 62.100 -0.086 0.000 1.071 188 T CB 0.766 69.639 68.868 0.007 0.000 0.941 188 T HN 0.731 nan 8.240 nan 0.000 0.487 189 Y N 1.213 121.558 120.300 0.074 0.000 2.524 189 Y HA 0.571 5.123 4.550 0.003 0.000 0.270 189 Y C 1.146 177.074 175.900 0.046 0.000 1.094 189 Y CA -0.181 57.954 58.100 0.059 0.000 1.276 189 Y CB 0.670 39.169 38.460 0.066 0.000 1.130 189 Y HN 0.747 nan 8.280 nan 0.000 0.536 190 A N -0.193 122.754 122.820 0.211 0.000 2.594 190 A HA 0.817 5.140 4.320 0.004 0.000 0.296 190 A C -1.636 176.007 177.584 0.098 0.000 1.056 190 A CA -0.203 51.853 52.037 0.031 0.000 0.693 190 A CB 0.429 19.387 19.000 -0.070 0.000 1.278 190 A HN 0.139 nan 8.150 nan 0.000 0.408 191 A N 1.272 124.026 122.820 -0.111 0.000 2.449 191 A HA 0.801 5.124 4.320 0.004 0.000 0.302 191 A C -1.367 176.176 177.584 -0.069 0.000 1.048 191 A CA -0.365 51.736 52.037 0.107 0.000 0.708 191 A CB 1.090 20.138 19.000 0.080 0.000 1.274 191 A HN 0.919 nan 8.150 nan 0.000 0.410 192 W N 3.009 124.287 121.300 -0.037 0.000 2.587 192 W HA 0.599 5.262 4.660 0.004 0.000 0.324 192 W C -0.513 176.022 176.519 0.027 0.000 1.040 192 W CA -0.519 56.770 57.345 -0.095 0.000 1.222 192 W CB 2.038 31.337 29.460 -0.270 0.000 1.381 192 W HN 0.776 nan 8.180 nan 0.000 0.483 193 M N 2.303 122.077 119.600 0.291 0.000 2.484 193 M HA 0.503 4.985 4.480 0.004 0.000 0.289 193 M C -1.443 175.119 176.300 0.437 0.000 1.206 193 M CA -0.775 54.712 55.300 0.312 0.000 0.892 193 M CB 2.493 35.220 32.600 0.210 0.000 1.712 193 M HN 0.584 nan 8.290 nan 0.000 0.462 194 H N -0.179 119.059 119.070 0.280 0.000 2.907 194 H HA 0.763 5.322 4.556 0.004 0.000 0.361 194 H C -0.544 174.780 175.328 -0.007 0.000 1.194 194 H CA -0.766 55.397 56.048 0.192 0.000 1.152 194 H CB 2.005 31.817 29.762 0.083 0.000 1.867 194 H HN 0.668 nan 8.280 nan 0.000 0.561 195 R N 0.096 120.411 120.500 -0.308 0.000 2.428 195 R HA 0.046 4.388 4.340 0.004 0.000 0.193 195 R C 1.354 177.616 176.300 -0.063 0.000 0.852 195 R CA 1.033 56.854 56.100 -0.465 0.000 1.055 195 R CB -0.260 29.683 30.300 -0.595 0.000 1.343 195 R HN 0.806 nan 8.270 nan 0.000 0.655 196 K N 0.090 120.552 120.400 0.103 0.000 2.487 196 K HA 0.108 4.431 4.320 0.004 0.000 0.192 196 K C 0.625 177.318 176.600 0.155 0.000 1.027 196 K CA 1.103 57.461 56.287 0.117 0.000 1.054 196 K CB 0.329 32.867 32.500 0.063 0.000 0.824 196 K HN 0.192 nan 8.250 nan 0.000 0.510 197 G N 0.956 109.885 108.800 0.215 0.000 2.144 197 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 197 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 197 G C 0.151 174.928 174.900 -0.204 0.000 0.988 197 G CA 0.348 45.376 45.100 -0.120 0.000 0.659 197 G HN 0.638 nan 8.290 nan 0.000 0.522 198 T N -3.618 110.842 114.554 -0.156 0.000 2.841 198 T HA 0.677 5.029 4.350 0.004 0.000 0.276 198 T C 1.417 175.992 174.700 -0.209 0.000 1.003 198 T CA 0.218 62.248 62.100 -0.118 0.000 0.995 198 T CB 1.703 70.591 68.868 0.034 0.000 1.260 198 T HN 0.526 nan 8.240 nan 0.000 0.581 199 V N 1.348 121.164 119.914 -0.163 0.000 2.392 199 V HA 0.043 4.165 4.120 0.004 0.000 0.249 199 V C 1.033 177.253 176.094 0.210 0.000 1.059 199 V CA 2.014 64.229 62.300 -0.142 0.000 1.051 199 V CB -1.535 30.157 31.823 -0.217 0.000 0.658 199 V HN 1.115 nan 8.190 nan 0.000 0.455 200 H N -3.374 115.721 119.070 0.042 0.000 3.037 200 H HA 0.374 4.932 4.556 0.004 0.000 0.336 200 H C -0.556 174.838 175.328 0.110 0.000 1.323 200 H CA -1.048 55.082 56.048 0.137 0.000 1.159 200 H CB 0.904 30.747 29.762 0.135 0.000 1.882 200 H HN -0.080 nan 8.280 nan 0.000 0.535 201 D N -0.096 120.427 120.400 0.205 0.000 2.422 201 D HA 0.080 4.723 4.640 0.004 0.000 0.218 201 D C 0.025 176.382 176.300 0.095 0.000 1.047 201 D CA 0.871 54.935 54.000 0.107 0.000 0.885 201 D CB 1.474 42.469 40.800 0.325 0.000 1.035 201 D HN 0.500 nan 8.370 nan 0.000 0.502 202 T N -0.580 114.092 114.554 0.196 0.000 2.821 202 T HA 0.635 4.988 4.350 0.004 0.000 0.306 202 T C -1.945 172.809 174.700 0.090 0.000 1.313 202 T CA -0.493 61.683 62.100 0.126 0.000 1.012 202 T CB 1.955 70.902 68.868 0.132 0.000 1.298 202 T HN -0.015 nan 8.240 nan 0.000 0.502 203 A N 1.985 124.770 122.820 -0.058 0.000 2.587 203 A HA 0.860 5.182 4.320 0.004 0.000 0.293 203 A C -1.909 175.474 177.584 -0.334 0.000 1.087 203 A CA -0.682 51.181 52.037 -0.289 0.000 0.692 203 A CB 1.363 19.968 19.000 -0.659 0.000 1.291 203 A HN 0.767 nan 8.150 nan 0.000 0.407 204 L N 1.267 122.268 121.223 -0.370 0.000 2.325 204 L HA 0.547 4.890 4.340 0.004 0.000 0.281 204 L C -0.487 176.200 176.870 -0.304 0.000 1.004 204 L CA -0.408 54.270 54.840 -0.269 0.000 0.823 204 L CB 2.148 44.113 42.059 -0.157 0.000 1.236 204 L HN 0.715 nan 8.230 nan 0.000 0.415 205 T N 1.597 116.010 114.554 -0.235 0.000 2.779 205 T HA 0.395 4.747 4.350 0.004 0.000 0.280 205 T C 0.473 175.148 174.700 -0.041 0.000 0.987 205 T CA -0.537 61.460 62.100 -0.171 0.000 0.966 205 T CB 1.622 70.347 68.868 -0.239 0.000 0.933 205 T HN 0.711 nan 8.240 nan 0.000 0.442 206 G N 1.457 110.270 108.800 0.022 0.000 2.398 206 G HA2 0.536 4.499 3.960 0.004 0.000 0.246 206 G HA3 0.536 4.499 3.960 0.004 0.000 0.246 206 G C 0.250 175.192 174.900 0.070 0.000 1.289 206 G CA 0.094 45.221 45.100 0.045 0.000 0.869 206 G HN 1.044 nan 8.290 nan 0.000 0.543 207 G N 1.448 110.280 108.800 0.052 0.000 2.320 207 G HA2 0.239 4.202 3.960 0.004 0.000 0.297 207 G HA3 0.239 4.202 3.960 0.004 0.000 0.297 207 G C -0.951 173.971 174.900 0.037 0.000 1.344 207 G CA -1.140 43.993 45.100 0.056 0.000 0.851 207 G HN 0.669 nan 8.290 nan 0.000 0.567 208 N N 0.401 119.117 118.700 0.027 0.000 2.468 208 N HA 0.509 5.251 4.740 0.004 0.000 0.265 208 N C 0.501 176.013 175.510 0.003 0.000 1.199 208 N CA 1.058 54.111 53.050 0.006 0.000 0.928 208 N CB 1.478 39.963 38.487 -0.003 0.000 1.059 208 N HN 1.131 nan 8.380 nan 0.000 0.467 209 G N 1.255 110.046 108.800 -0.016 0.000 2.749 209 G HA2 0.476 4.439 3.960 0.004 0.000 0.300 209 G HA3 0.476 4.439 3.960 0.004 0.000 0.300 209 G C -3.136 171.682 174.900 -0.136 0.000 1.352 209 G CA -0.881 44.193 45.100 -0.043 0.000 0.789 209 G HN 0.290 nan 8.290 nan 0.000 0.509 210 P HA 0.333 nan 4.420 nan 0.000 0.271 210 P C -0.853 176.273 177.300 -0.289 0.000 1.216 210 P CA 0.147 62.916 63.100 -0.551 0.000 0.771 210 P CB 1.211 32.115 31.700 -1.326 0.000 0.864 211 R N 1.422 121.926 120.500 0.005 0.000 2.680 211 R HA 0.461 4.804 4.340 0.004 0.000 0.269 211 R C -1.070 175.382 176.300 0.254 0.000 1.026 211 R CA -1.189 54.958 56.100 0.078 0.000 0.889 211 R CB 1.633 31.948 30.300 0.026 0.000 1.241 211 R HN 0.350 nan 8.270 nan 0.000 0.463 212 L N 3.165 124.475 121.223 0.145 0.000 2.257 212 L HA 0.261 4.604 4.340 0.004 0.000 0.290 212 L C 1.114 178.001 176.870 0.027 0.000 1.044 212 L CA 0.130 55.029 54.840 0.097 0.000 0.810 212 L CB 0.568 42.645 42.059 0.029 0.000 1.193 212 L HN 0.650 nan 8.230 nan 0.000 0.425 213 H N 5.205 124.221 119.070 -0.090 0.000 2.333 213 H HA 0.044 4.603 4.556 0.004 0.000 0.302 213 H C -0.413 174.918 175.328 0.004 0.000 1.075 213 H CA 1.635 57.602 56.048 -0.135 0.000 1.348 213 H CB 0.386 29.994 29.762 -0.256 0.000 1.393 213 H HN 0.806 nan 8.280 nan 0.000 0.509 214 H N -3.319 115.849 119.070 0.163 0.000 2.969 214 H HA 0.273 4.832 4.556 0.004 0.000 0.304 214 H C -1.785 173.642 175.328 0.164 0.000 1.400 214 H CA -0.681 55.478 56.048 0.184 0.000 1.182 214 H CB 0.475 30.438 29.762 0.335 0.000 1.865 214 H HN -0.068 nan 8.280 nan 0.000 0.512 215 V N 0.693 120.790 119.914 0.306 0.000 2.630 215 V HA 0.739 4.861 4.120 0.004 0.000 0.305 215 V C 0.144 176.274 176.094 0.060 0.000 1.046 215 V CA -0.147 62.237 62.300 0.140 0.000 0.934 215 V CB 1.281 33.191 31.823 0.145 0.000 1.003 215 V HN 0.998 nan 8.190 nan 0.000 0.451 216 A N 3.793 126.382 122.820 -0.384 0.000 2.371 216 A HA 0.913 5.235 4.320 0.004 0.000 0.311 216 A C -1.326 175.903 177.584 -0.592 0.000 1.068 216 A CA -0.350 51.408 52.037 -0.466 0.000 0.744 216 A CB 0.981 19.327 19.000 -1.089 0.000 1.239 216 A HN 0.568 nan 8.150 nan 0.000 0.435 217 F N 0.920 120.803 119.950 -0.112 0.000 2.556 217 F HA 0.690 5.219 4.527 0.004 0.000 0.327 217 F C 0.961 176.780 175.800 0.031 0.000 1.059 217 F CA -0.113 57.859 58.000 -0.046 0.000 0.953 217 F CB 2.494 41.497 39.000 0.005 0.000 1.227 217 F HN 0.648 nan 8.300 nan 0.000 0.478 218 S N -0.698 115.156 115.700 0.256 0.000 2.648 218 S HA 0.892 5.365 4.470 0.004 0.000 0.305 218 S C -0.557 174.131 174.600 0.147 0.000 1.094 218 S CA -0.583 57.763 58.200 0.243 0.000 0.983 218 S CB 1.815 65.174 63.200 0.265 0.000 1.101 218 S HN 0.731 nan 8.310 nan 0.000 0.514 219 T N -2.080 112.539 114.554 0.107 0.000 2.910 219 T HA 0.519 4.872 4.350 0.004 0.000 0.287 219 T C 0.433 175.155 174.700 0.037 0.000 1.050 219 T CA -0.683 61.417 62.100 0.000 0.000 1.011 219 T CB 0.793 69.654 68.868 -0.012 0.000 1.195 219 T HN 0.719 nan 8.240 nan 0.000 0.540 220 H N -0.007 119.115 119.070 0.087 0.000 2.333 220 H HA 0.212 4.771 4.556 0.004 0.000 0.302 220 H C 0.670 175.996 175.328 -0.003 0.000 1.075 220 H CA 0.884 56.985 56.048 0.089 0.000 1.348 220 H CB 0.360 30.216 29.762 0.156 0.000 1.393 220 H HN 0.588 nan 8.280 nan 0.000 0.509 221 E N -0.451 119.746 120.200 -0.004 0.000 2.410 221 E HA 0.192 4.545 4.350 0.004 0.000 0.269 221 E C 0.155 176.571 176.600 -0.307 0.000 0.937 221 E CA -0.671 55.615 56.400 -0.190 0.000 0.793 221 E CB 1.954 31.476 29.700 -0.297 0.000 1.314 221 E HN 0.094 nan 8.360 nan 0.000 0.447 222 K N 0.337 120.540 120.400 -0.329 0.000 2.097 222 K HA -0.189 4.133 4.320 0.004 0.000 0.206 222 K C 1.932 178.378 176.600 -0.256 0.000 1.049 222 K CA 1.851 57.871 56.287 -0.446 0.000 0.933 222 K CB -0.379 31.562 32.500 -0.932 0.000 0.717 222 K HN 0.520 nan 8.250 nan 0.000 0.442 223 H N 0.495 119.509 119.070 -0.094 0.000 2.489 223 H HA 0.007 4.566 4.556 0.004 0.000 0.295 223 H C 1.383 176.720 175.328 0.015 0.000 1.082 223 H CA 1.290 57.323 56.048 -0.025 0.000 1.295 223 H CB -0.384 29.368 29.762 -0.016 0.000 1.380 223 H HN 0.176 nan 8.280 nan 0.000 0.548 224 N N 0.596 119.158 118.700 -0.229 0.000 2.244 224 N HA -0.062 4.680 4.740 0.004 0.000 0.183 224 N C 1.750 177.254 175.510 -0.010 0.000 1.016 224 N CA 1.379 54.390 53.050 -0.065 0.000 0.866 224 N CB 0.130 38.533 38.487 -0.139 0.000 0.980 224 N HN 0.461 nan 8.380 nan 0.000 0.430 225 I N 0.874 121.463 120.570 0.032 0.000 2.406 225 I HA -0.145 4.028 4.170 0.004 0.000 0.249 225 I C 1.779 177.959 176.117 0.105 0.000 1.122 225 I CA 0.434 61.791 61.300 0.093 0.000 1.431 225 I CB -0.027 38.101 38.000 0.214 0.000 1.087 225 I HN -0.031 nan 8.210 nan 0.000 0.424 226 I N 0.790 121.446 120.570 0.143 0.000 2.226 226 I HA -0.289 3.884 4.170 0.004 0.000 0.245 226 I C 2.603 178.761 176.117 0.069 0.000 1.100 226 I CA 1.548 62.923 61.300 0.125 0.000 1.374 226 I CB -1.453 36.627 38.000 0.133 0.000 1.057 226 I HN 0.313 nan 8.210 nan 0.000 0.413 227 Q N 1.515 121.351 119.800 0.061 0.000 2.096 227 Q HA -0.180 4.163 4.340 0.004 0.000 0.204 227 Q C 2.149 178.143 176.000 -0.010 0.000 0.982 227 Q CA 1.841 57.659 55.803 0.025 0.000 0.850 227 Q CB -0.536 28.217 28.738 0.025 0.000 0.901 227 Q HN 0.558 nan 8.270 nan 0.000 0.422 228 I N -0.407 120.150 120.570 -0.022 0.000 2.163 228 I HA -0.396 3.777 4.170 0.004 0.000 0.243 228 I C 2.352 178.448 176.117 -0.034 0.000 1.085 228 I CA 1.231 62.499 61.300 -0.054 0.000 1.347 228 I CB -0.594 37.369 38.000 -0.062 0.000 1.044 228 I HN 0.318 nan 8.210 nan 0.000 0.408 229 C N 0.721 120.017 119.300 -0.006 0.000 2.413 229 C HA -0.186 4.277 4.460 0.004 0.000 0.276 229 C C 2.493 177.484 174.990 0.002 0.000 1.236 229 C CA 0.833 59.853 59.018 0.003 0.000 1.735 229 C CB -1.082 26.668 27.740 0.017 0.000 2.031 229 C HN 0.535 nan 8.230 nan 0.000 0.474 230 D N 0.449 120.852 120.400 0.005 0.000 2.117 230 D HA -0.143 4.499 4.640 0.004 0.000 0.197 230 D C 2.144 178.438 176.300 -0.010 0.000 0.987 230 D CA 1.193 55.195 54.000 0.002 0.000 0.829 230 D CB -0.481 40.323 40.800 0.007 0.000 0.961 230 D HN 0.559 nan 8.370 nan 0.000 0.460 231 K N 0.165 120.551 120.400 -0.024 0.000 2.097 231 K HA -0.046 4.276 4.320 0.004 0.000 0.205 231 K C 2.166 178.745 176.600 -0.036 0.000 1.050 231 K CA 0.714 56.978 56.287 -0.038 0.000 0.938 231 K CB -0.008 32.453 32.500 -0.064 0.000 0.718 231 K HN 0.044 nan 8.250 nan 0.000 0.442 232 M N -0.230 119.350 119.600 -0.033 0.000 2.229 232 M HA -0.059 4.424 4.480 0.004 0.000 0.264 232 M C 2.110 178.408 176.300 -0.004 0.000 1.063 232 M CA 1.493 56.782 55.300 -0.018 0.000 1.114 232 M CB -0.146 32.450 32.600 -0.006 0.000 1.387 232 M HN 0.367 nan 8.290 nan 0.000 0.420 233 G N -0.070 108.728 108.800 -0.003 0.000 2.402 233 G HA2 -0.100 3.862 3.960 0.004 0.000 0.216 233 G HA3 -0.100 3.862 3.960 0.004 0.000 0.216 233 G C 1.614 176.512 174.900 -0.002 0.000 1.162 233 G CA 0.819 45.919 45.100 0.001 0.000 0.777 233 G HN 0.521 nan 8.290 nan 0.000 0.539 234 A N 0.414 123.229 122.820 -0.008 0.000 1.972 234 A HA 0.166 4.488 4.320 0.004 0.000 0.219 234 A C 2.137 179.715 177.584 -0.009 0.000 1.169 234 A CA 0.840 52.871 52.037 -0.009 0.000 0.635 234 A CB -0.274 18.718 19.000 -0.014 0.000 0.810 234 A HN 0.349 nan 8.150 nan 0.000 0.446 235 L N -1.237 119.979 121.223 -0.011 0.000 2.629 235 L HA 0.119 4.462 4.340 0.004 0.000 0.230 235 L C 0.402 177.272 176.870 -0.001 0.000 1.151 235 L CA -0.371 54.463 54.840 -0.009 0.000 0.924 235 L CB -0.054 41.995 42.059 -0.016 0.000 1.137 235 L HN 0.255 nan 8.230 nan 0.000 0.457 236 R N 1.154 121.654 120.500 0.001 0.000 3.502 236 R HA -0.186 4.156 4.340 0.004 0.000 0.266 236 R C 0.437 176.742 176.300 0.008 0.000 1.077 236 R CA 1.017 57.119 56.100 0.004 0.000 0.718 236 R CB -2.220 28.081 30.300 0.002 0.000 1.120 236 R HN 0.619 nan 8.270 nan 0.000 0.457 237 I N -3.110 117.468 120.570 0.014 0.000 3.569 237 I HA 0.173 4.345 4.170 0.004 0.000 0.334 237 I C 1.419 177.553 176.117 0.029 0.000 1.570 237 I CA 0.079 61.394 61.300 0.025 0.000 1.082 237 I CB 0.876 38.903 38.000 0.045 0.000 1.323 237 I HN -0.004 nan 8.210 nan 0.000 0.489 238 S N 0.636 116.347 115.700 0.019 0.000 2.442 238 S HA -0.221 4.251 4.470 0.004 0.000 0.236 238 S C 1.524 176.136 174.600 0.021 0.000 1.007 238 S CA 1.316 59.528 58.200 0.020 0.000 0.965 238 S CB -0.590 62.618 63.200 0.013 0.000 0.773 238 S HN 0.731 nan 8.310 nan 0.000 0.504 239 D N 1.389 121.798 120.400 0.014 0.000 2.350 239 D HA -0.128 4.514 4.640 0.004 0.000 0.216 239 D C 1.434 177.743 176.300 0.014 0.000 0.968 239 D CA 0.444 54.449 54.000 0.008 0.000 0.894 239 D CB -0.354 40.446 40.800 -0.001 0.000 0.909 239 D HN 0.302 nan 8.370 nan 0.000 0.520 240 R N 0.268 120.786 120.500 0.029 0.000 2.320 240 R HA 0.300 4.643 4.340 0.004 0.000 0.211 240 R C 0.434 176.779 176.300 0.075 0.000 0.931 240 R CA -0.270 55.853 56.100 0.039 0.000 1.071 240 R CB -0.062 30.273 30.300 0.058 0.000 1.025 240 R HN 0.325 nan 8.270 nan 0.000 0.495 241 I N 1.244 121.854 120.570 0.067 0.000 2.297 241 I HA 0.058 4.231 4.170 0.004 0.000 0.291 241 I C 1.600 177.765 176.117 0.080 0.000 1.033 241 I CA -0.077 61.271 61.300 0.081 0.000 1.253 241 I CB 1.413 39.445 38.000 0.053 0.000 1.396 241 I HN 0.085 nan 8.210 nan 0.000 0.476 242 E N 6.697 126.971 120.200 0.125 0.000 2.060 242 E HA 0.040 4.392 4.350 0.004 0.000 0.189 242 E C 0.730 177.409 176.600 0.133 0.000 0.974 242 E CA 0.523 56.999 56.400 0.126 0.000 0.808 242 E CB 0.634 30.435 29.700 0.168 0.000 0.768 242 E HN 0.554 nan 8.360 nan 0.000 0.453 243 R N -1.288 119.335 120.500 0.205 0.000 2.594 243 R HA 0.432 4.775 4.340 0.004 0.000 0.265 243 R C -0.895 175.519 176.300 0.189 0.000 1.070 243 R CA 0.290 56.496 56.100 0.176 0.000 0.909 243 R CB 1.647 32.042 30.300 0.158 0.000 1.243 243 R HN 0.286 nan 8.270 nan 0.000 0.455 244 G N 2.817 111.627 108.800 0.018 0.000 2.549 244 G HA2 -0.119 3.844 3.960 0.004 0.000 0.404 244 G HA3 -0.119 3.844 3.960 0.004 0.000 0.404 244 G C -2.750 172.038 174.900 -0.187 0.000 1.292 244 G CA -0.598 44.346 45.100 -0.262 0.000 0.935 244 G HN 0.565 nan 8.290 nan 0.000 0.512 245 P HA 0.584 nan 4.420 nan 0.000 0.274 245 P C 0.457 177.231 177.300 -0.875 0.000 1.237 245 P CA 0.807 63.517 63.100 -0.651 0.000 0.793 245 P CB 1.377 32.818 31.700 -0.432 0.000 0.977 246 G N 0.314 108.063 108.800 -1.753 0.000 2.682 246 G HA2 0.561 4.524 3.960 0.004 0.000 0.303 246 G HA3 0.561 4.524 3.960 0.004 0.000 0.303 246 G C -1.615 172.207 174.900 -1.795 0.000 1.341 246 G CA -0.790 43.309 45.100 -1.668 0.000 0.784 246 G HN 0.612 nan 8.290 nan 0.000 0.497 247 R N -0.030 119.553 120.500 -1.528 0.000 2.437 247 R HA 0.511 4.854 4.340 0.004 0.000 0.310 247 R C -0.660 175.449 176.300 -0.318 0.000 0.955 247 R CA -0.619 55.035 56.100 -0.743 0.000 0.851 247 R CB 0.374 30.288 30.300 -0.643 0.000 1.161 247 R HN 0.551 nan 8.270 nan 0.000 0.446 248 H N 2.156 121.161 119.070 -0.107 0.000 2.629 248 H HA 0.179 4.737 4.556 0.004 0.000 0.357 248 H C 0.860 176.010 175.328 -0.296 0.000 1.121 248 H CA 0.929 56.832 56.048 -0.242 0.000 1.406 248 H CB 1.810 31.402 29.762 -0.283 0.000 1.456 248 H HN 0.905 nan 8.280 nan 0.000 0.579 249 G N 2.115 110.770 108.800 -0.242 0.000 2.518 249 G HA2 -0.073 3.889 3.960 0.004 0.000 0.213 249 G HA3 -0.073 3.889 3.960 0.004 0.000 0.213 249 G C 0.175 174.652 174.900 -0.705 0.000 1.226 249 G CA -0.049 44.773 45.100 -0.463 0.000 0.822 249 G HN 0.442 nan 8.290 nan 0.000 0.546 250 V N 2.111 121.378 119.914 -1.077 0.000 2.493 250 V HA 0.294 4.417 4.120 0.004 0.000 0.292 250 V C 1.356 177.054 176.094 -0.660 0.000 1.016 250 V CA 1.432 63.134 62.300 -0.997 0.000 1.097 250 V CB 0.354 31.303 31.823 -1.456 0.000 0.947 250 V HN 1.300 nan 8.190 nan 0.000 0.479 251 S N 3.569 119.059 115.700 -0.349 0.000 2.319 251 S HA -0.281 4.191 4.470 0.004 0.000 0.253 251 S C 1.001 175.617 174.600 0.026 0.000 1.235 251 S CA 1.278 59.384 58.200 -0.155 0.000 1.388 251 S CB -1.956 61.083 63.200 -0.268 0.000 1.723 251 S HN 1.838 nan 8.310 nan 0.000 0.611 252 N N 0.788 119.454 118.700 -0.057 0.000 2.732 252 N HA -0.191 4.552 4.740 0.004 0.000 0.250 252 N C 0.034 175.509 175.510 -0.058 0.000 1.097 252 N CA 2.095 55.091 53.050 -0.091 0.000 0.812 252 N CB -1.610 36.855 38.487 -0.036 0.000 1.148 252 N HN 1.868 nan 8.380 nan 0.000 0.572 253 A N -0.410 122.364 122.820 -0.076 0.000 2.302 253 A HA 0.529 4.852 4.320 0.004 0.000 0.285 253 A C -0.036 177.517 177.584 -0.053 0.000 1.105 253 A CA -0.407 51.508 52.037 -0.203 0.000 0.816 253 A CB 0.210 18.698 19.000 -0.854 0.000 1.067 253 A HN 0.293 nan 8.150 nan 0.000 0.489 254 F N 1.939 121.767 119.950 -0.205 0.000 2.412 254 F HA 0.532 5.062 4.527 0.005 0.000 0.348 254 F C -0.120 175.598 175.800 -0.137 0.000 1.102 254 F CA 0.069 57.964 58.000 -0.175 0.000 1.196 254 F CB 0.580 39.512 39.000 -0.115 0.000 1.144 254 F HN 0.596 nan 8.300 nan 0.000 0.541 255 Y N 4.530 124.421 120.300 -0.682 0.000 2.644 255 Y HA 0.815 5.367 4.550 0.004 0.000 0.338 255 Y C -2.299 173.275 175.900 -0.543 0.000 1.119 255 Y CA -1.956 55.836 58.100 -0.515 0.000 1.060 255 Y CB 1.373 39.424 38.460 -0.682 0.000 1.294 255 Y HN 0.663 nan 8.280 nan 0.000 0.472 256 L N 1.852 122.922 121.223 -0.256 0.000 2.611 256 L HA 0.537 4.879 4.340 0.004 0.000 0.260 256 L C -2.566 174.211 176.870 -0.154 0.000 0.924 256 L CA -0.722 53.995 54.840 -0.205 0.000 0.901 256 L CB 1.871 43.847 42.059 -0.139 0.000 1.369 256 L HN 0.709 nan 8.230 nan 0.000 0.415 257 Y N 5.724 126.134 120.300 0.182 0.000 2.328 257 Y HA 0.726 5.279 4.550 0.005 0.000 0.336 257 Y C 0.281 176.275 175.900 0.156 0.000 0.960 257 Y CA -0.615 57.608 58.100 0.206 0.000 1.134 257 Y CB 1.559 40.205 38.460 0.310 0.000 1.166 257 Y HN 0.584 nan 8.280 nan 0.000 0.464 258 I N 1.042 121.786 120.570 0.291 0.000 2.957 258 I HA 0.717 4.890 4.170 0.004 0.000 0.310 258 I C -1.506 174.729 176.117 0.197 0.000 1.063 258 I CA -1.335 60.105 61.300 0.233 0.000 1.033 258 I CB 2.519 40.668 38.000 0.249 0.000 1.230 258 I HN 0.408 nan 8.210 nan 0.000 0.447 259 L N 2.933 124.213 121.223 0.096 0.000 2.341 259 L HA 0.418 4.760 4.340 0.004 0.000 0.278 259 L C -0.523 176.117 176.870 -0.383 0.000 1.005 259 L CA -0.777 54.026 54.840 -0.062 0.000 0.818 259 L CB 1.697 43.712 42.059 -0.072 0.000 1.259 259 L HN 0.703 nan 8.230 nan 0.000 0.418 260 D N 3.069 123.130 120.400 -0.564 0.000 2.451 260 D HA 0.237 4.879 4.640 0.004 0.000 0.259 260 D C -2.073 173.821 176.300 -0.676 0.000 1.201 260 D CA -2.011 51.240 54.000 -1.249 0.000 1.028 260 D CB 0.556 40.867 40.800 -0.816 0.000 1.095 260 D HN 0.117 nan 8.370 nan 0.000 0.539 261 P HA -0.123 nan 4.420 nan 0.000 0.217 261 P C 0.273 177.444 177.300 -0.214 0.000 1.151 261 P CA 1.391 64.322 63.100 -0.282 0.000 0.849 261 P CB 0.118 31.720 31.700 -0.165 0.000 0.787 262 D N -2.011 118.249 120.400 -0.233 0.000 2.340 262 D HA 0.060 4.703 4.640 0.004 0.000 0.217 262 D C 0.135 176.195 176.300 -0.400 0.000 1.081 262 D CA 0.066 53.890 54.000 -0.292 0.000 0.842 262 D CB -0.209 40.398 40.800 -0.322 0.000 0.934 262 D HN 0.072 nan 8.370 nan 0.000 0.511 263 N N 1.202 119.710 118.700 -0.321 0.000 2.882 263 N HA -0.145 4.597 4.740 0.004 0.000 0.249 263 N C -0.532 174.848 175.510 -0.216 0.000 1.079 263 N CA 0.470 53.370 53.050 -0.250 0.000 0.800 263 N CB -1.464 36.900 38.487 -0.205 0.000 1.124 263 N HN 0.442 nan 8.380 nan 0.000 0.557 264 H N 1.065 120.096 119.070 -0.065 0.000 2.803 264 H HA 0.163 4.721 4.556 0.004 0.000 0.330 264 H C 1.057 176.398 175.328 0.023 0.000 1.057 264 H CA 0.152 56.197 56.048 -0.005 0.000 1.458 264 H CB 0.847 30.647 29.762 0.063 0.000 1.470 264 H HN 0.124 nan 8.280 nan 0.000 0.560 265 R N 3.721 124.321 120.500 0.166 0.000 2.265 265 R HA 0.229 4.571 4.340 0.004 0.000 0.314 265 R C -0.752 175.737 176.300 0.315 0.000 1.053 265 R CA -0.568 55.639 56.100 0.179 0.000 0.931 265 R CB 0.251 30.595 30.300 0.073 0.000 1.024 265 R HN 0.406 nan 8.270 nan 0.000 0.457 266 I N 3.762 124.532 120.570 0.333 0.000 2.406 266 I HA 0.239 4.412 4.170 0.004 0.000 0.290 266 I C -0.087 176.212 176.117 0.304 0.000 0.999 266 I CA -0.524 61.001 61.300 0.374 0.000 1.124 266 I CB 1.592 39.842 38.000 0.417 0.000 1.289 266 I HN 0.723 nan 8.210 nan 0.000 0.441 267 E N 5.820 126.156 120.200 0.226 0.000 2.175 267 E HA 0.490 4.842 4.350 0.004 0.000 0.278 267 E C -1.305 175.353 176.600 0.096 0.000 0.969 267 E CA -0.705 55.697 56.400 0.004 0.000 0.796 267 E CB 1.459 31.042 29.700 -0.196 0.000 1.104 267 E HN 0.325 nan 8.360 nan 0.000 0.395 268 I N 4.614 125.226 120.570 0.070 0.000 2.385 268 I HA 0.285 4.458 4.170 0.004 0.000 0.294 268 I C -0.828 175.418 176.117 0.214 0.000 0.988 268 I CA -0.348 61.040 61.300 0.146 0.000 1.265 268 I CB 0.976 39.026 38.000 0.084 0.000 1.388 268 I HN 0.461 nan 8.210 nan 0.000 0.480 269 Y N 4.504 124.866 120.300 0.104 0.000 2.513 269 Y HA 0.681 5.234 4.550 0.004 0.000 0.340 269 Y C -0.778 175.221 175.900 0.166 0.000 1.055 269 Y CA -0.519 57.675 58.100 0.157 0.000 1.020 269 Y CB 2.037 40.627 38.460 0.217 0.000 1.301 269 Y HN 0.608 nan 8.280 nan 0.000 0.453 270 T N 4.486 119.038 114.554 -0.004 0.000 2.885 270 T HA 0.322 4.675 4.350 0.004 0.000 0.322 270 T C -1.612 173.035 174.700 -0.089 0.000 1.387 270 T CA -0.284 61.831 62.100 0.025 0.000 1.041 270 T CB 1.324 70.250 68.868 0.096 0.000 1.287 270 T HN 0.820 nan 8.240 nan 0.000 0.491 271 Q N 1.729 121.528 119.800 -0.003 0.000 2.464 271 Q HA -0.143 4.200 4.340 0.004 0.000 0.304 271 Q C -0.422 175.571 176.000 -0.011 0.000 1.401 271 Q CA 1.104 56.915 55.803 0.013 0.000 0.806 271 Q CB -1.138 27.613 28.738 0.021 0.000 1.134 271 Q HN 0.813 nan 8.270 nan 0.000 0.411 272 D N -0.363 120.021 120.400 -0.025 0.000 2.511 272 D HA 0.395 5.037 4.640 0.004 0.000 0.276 272 D C 0.316 176.667 176.300 0.085 0.000 1.220 272 D CA -0.239 53.760 54.000 -0.002 0.000 1.077 272 D CB 0.325 41.102 40.800 -0.039 0.000 1.126 272 D HN 0.231 nan 8.370 nan 0.000 0.583 273 Y N -3.128 117.199 120.300 0.045 0.000 2.650 273 Y HA 0.511 5.063 4.550 0.004 0.000 0.331 273 Y C -0.548 175.405 175.900 0.088 0.000 1.082 273 Y CA -1.971 56.168 58.100 0.065 0.000 1.171 273 Y CB 0.121 38.601 38.460 0.033 0.000 1.326 273 Y HN 0.371 nan 8.280 nan 0.000 0.513 274 Y N 1.560 121.956 120.300 0.160 0.000 2.442 274 Y HA 0.354 4.907 4.550 0.004 0.000 0.330 274 Y C 0.804 176.738 175.900 0.057 0.000 1.129 274 Y CA 0.572 58.705 58.100 0.056 0.000 1.365 274 Y CB 1.136 39.640 38.460 0.072 0.000 1.233 274 Y HN 0.848 nan 8.280 nan 0.000 0.529 275 T N 0.601 114.636 114.554 -0.865 0.000 3.275 275 T HA 0.207 4.560 4.350 0.004 0.000 0.298 275 T C 1.410 175.568 174.700 -0.903 0.000 0.988 275 T CA 0.142 61.777 62.100 -0.775 0.000 0.936 275 T CB -0.280 68.185 68.868 -0.672 0.000 1.159 275 T HN 0.731 nan 8.240 nan 0.000 0.519 276 G N 1.350 109.275 108.800 -1.459 0.000 2.448 276 G HA2 -0.022 3.941 3.960 0.004 0.000 0.219 276 G HA3 -0.022 3.941 3.960 0.004 0.000 0.219 276 G C 0.250 175.065 174.900 -0.140 0.000 1.127 276 G CA 0.159 44.944 45.100 -0.525 0.000 0.766 276 G HN 0.500 nan 8.290 nan 0.000 0.552 277 D N 0.650 120.961 120.400 -0.149 0.000 2.424 277 D HA 0.171 4.813 4.640 0.004 0.000 0.244 277 D C -0.854 175.461 176.300 0.025 0.000 1.134 277 D CA -1.683 52.348 54.000 0.052 0.000 0.881 277 D CB 1.578 42.448 40.800 0.118 0.000 1.191 277 D HN 0.089 nan 8.370 nan 0.000 0.445 278 P HA -0.119 nan 4.420 nan 0.000 0.222 278 P C 0.195 177.521 177.300 0.043 0.000 1.147 278 P CA 0.930 64.056 63.100 0.043 0.000 0.790 278 P CB 0.295 32.016 31.700 0.035 0.000 0.780 279 D N -1.373 119.052 120.400 0.042 0.000 2.491 279 D HA 0.021 4.664 4.640 0.004 0.000 0.228 279 D C 0.113 176.437 176.300 0.039 0.000 1.183 279 D CA -0.901 53.122 54.000 0.039 0.000 0.827 279 D CB -1.555 39.267 40.800 0.036 0.000 0.989 279 D HN -0.014 nan 8.370 nan 0.000 0.494 280 N N 2.018 120.740 118.700 0.036 0.000 2.359 280 N HA 0.043 4.786 4.740 0.004 0.000 0.261 280 N C -2.312 173.224 175.510 0.044 0.000 1.267 280 N CA -0.643 52.425 53.050 0.030 0.000 0.864 280 N CB 0.429 38.917 38.487 0.003 0.000 1.063 280 N HN -0.048 nan 8.380 nan 0.000 0.474 281 P HA 0.067 nan 4.420 nan 0.000 0.267 281 P C -0.812 176.514 177.300 0.044 0.000 1.205 281 P CA -0.003 63.113 63.100 0.027 0.000 0.765 281 P CB 0.726 32.427 31.700 0.001 0.000 0.828 282 T N 4.136 118.717 114.554 0.046 0.000 2.817 282 T HA 0.391 4.743 4.350 0.004 0.000 0.293 282 T C 0.451 175.175 174.700 0.039 0.000 0.964 282 T CA -0.116 62.023 62.100 0.066 0.000 1.085 282 T CB 0.032 68.944 68.868 0.073 0.000 0.921 282 T HN 0.186 nan 8.240 nan 0.000 0.502 283 I N 2.705 123.308 120.570 0.056 0.000 2.412 283 I HA 0.350 4.523 4.170 0.004 0.000 0.296 283 I C 0.285 176.435 176.117 0.055 0.000 0.987 283 I CA -0.621 60.674 61.300 -0.009 0.000 1.180 283 I CB 1.825 39.822 38.000 -0.005 0.000 1.340 283 I HN 0.458 nan 8.210 nan 0.000 0.455 284 T N 4.625 119.159 114.554 -0.034 0.000 2.847 284 T HA 0.371 4.723 4.350 0.004 0.000 0.291 284 T C -1.076 173.641 174.700 0.028 0.000 0.998 284 T CA -0.434 61.720 62.100 0.089 0.000 0.967 284 T CB 0.482 69.403 68.868 0.087 0.000 0.954 284 T HN 0.284 nan 8.240 nan 0.000 0.441 285 W N 2.657 123.993 121.300 0.062 0.000 2.449 285 W HA 0.471 5.133 4.660 0.004 0.000 0.331 285 W C 0.708 177.287 176.519 0.099 0.000 1.119 285 W CA -0.894 56.492 57.345 0.068 0.000 1.240 285 W CB 0.574 30.048 29.460 0.023 0.000 1.251 285 W HN 0.451 nan 8.180 nan 0.000 0.576 286 N N 1.458 120.364 118.700 0.343 0.000 2.514 286 N HA 0.005 4.748 4.740 0.004 0.000 0.277 286 N C 0.749 176.362 175.510 0.172 0.000 1.126 286 N CA -0.030 53.188 53.050 0.281 0.000 0.978 286 N CB 1.874 40.574 38.487 0.355 0.000 1.106 286 N HN 0.496 nan 8.380 nan 0.000 0.461 287 V N 4.467 124.392 119.914 0.018 0.000 2.568 287 V HA -0.183 3.940 4.120 0.004 0.000 0.253 287 V C 1.666 177.540 176.094 -0.367 0.000 1.072 287 V CA 1.675 63.804 62.300 -0.285 0.000 1.084 287 V CB -0.820 30.560 31.823 -0.738 0.000 0.676 287 V HN 0.687 nan 8.190 nan 0.000 0.469 288 H N -0.981 118.065 119.070 -0.041 0.000 2.548 288 H HA 0.085 4.643 4.556 0.004 0.000 0.268 288 H C 0.783 175.742 175.328 -0.616 0.000 0.975 288 H CA 0.592 56.551 56.048 -0.149 0.000 1.195 288 H CB -0.101 29.774 29.762 0.188 0.000 1.397 288 H HN 0.444 nan 8.280 nan 0.000 0.572 289 D N 1.647 121.741 120.400 -0.509 0.000 2.349 289 D HA -0.091 4.552 4.640 0.004 0.000 0.266 289 D C 1.021 177.033 176.300 -0.480 0.000 1.293 289 D CA -0.002 53.488 54.000 -0.850 0.000 0.926 289 D CB 0.157 40.885 40.800 -0.120 0.000 1.090 289 D HN 0.079 nan 8.370 nan 0.000 0.502 290 N N 2.924 121.298 118.700 -0.544 0.000 2.635 290 N HA -0.130 4.612 4.740 0.004 0.000 0.191 290 N C 0.835 176.261 175.510 -0.141 0.000 1.155 290 N CA 0.888 53.786 53.050 -0.253 0.000 0.927 290 N CB 0.192 38.596 38.487 -0.140 0.000 0.976 290 N HN 0.508 nan 8.380 nan 0.000 0.448 291 Q N -1.051 118.693 119.800 -0.093 0.000 2.194 291 Q HA 0.115 4.457 4.340 0.004 0.000 0.214 291 Q C 1.414 177.436 176.000 0.036 0.000 0.838 291 Q CA -0.281 55.526 55.803 0.007 0.000 0.972 291 Q CB 0.553 29.269 28.738 -0.036 0.000 1.131 291 Q HN 0.481 nan 8.270 nan 0.000 0.498 292 R N 0.068 120.487 120.500 -0.135 0.000 2.090 292 R HA -0.023 4.320 4.340 0.004 0.000 0.228 292 R C 1.643 177.579 176.300 -0.607 0.000 1.110 292 R CA 1.003 56.763 56.100 -0.567 0.000 0.973 292 R CB 0.067 30.209 30.300 -0.262 0.000 0.869 292 R HN 0.029 nan 8.270 nan 0.000 0.440 293 R N -0.184 120.118 120.500 -0.329 0.000 2.121 293 R HA 0.094 4.437 4.340 0.004 0.000 0.206 293 R C -0.277 175.898 176.300 -0.208 0.000 1.094 293 R CA 0.680 56.603 56.100 -0.294 0.000 1.055 293 R CB 0.381 30.494 30.300 -0.312 0.000 0.964 293 R HN 0.136 nan 8.270 nan 0.000 0.473 294 D N -0.370 119.936 120.400 -0.156 0.000 2.453 294 D HA 0.023 4.665 4.640 0.004 0.000 0.238 294 D C 0.300 176.583 176.300 -0.028 0.000 1.088 294 D CA -0.435 53.507 54.000 -0.097 0.000 0.854 294 D CB 0.545 41.309 40.800 -0.060 0.000 1.076 294 D HN 0.158 nan 8.370 nan 0.000 0.533 295 W N 4.314 125.439 121.300 -0.292 0.000 2.341 295 W HA -0.171 4.491 4.660 0.004 0.000 0.283 295 W C 0.022 176.589 176.519 0.081 0.000 1.215 295 W CA 0.479 57.737 57.345 -0.143 0.000 1.211 295 W CB 0.114 29.469 29.460 -0.175 0.000 1.131 295 W HN 0.610 nan 8.180 nan 0.000 0.552 296 W N 0.138 121.485 121.300 0.079 0.000 3.345 296 W HA 0.305 4.967 4.660 0.004 0.000 0.282 296 W C 1.777 178.264 176.519 -0.054 0.000 1.302 296 W CA 0.447 57.772 57.345 -0.033 0.000 1.724 296 W CB -1.478 27.996 29.460 0.023 0.000 1.104 296 W HN 0.198 nan 8.180 nan 0.000 0.694 297 G N 1.228 110.093 108.800 0.107 0.000 2.148 297 G HA2 -0.304 3.659 3.960 0.004 0.000 0.254 297 G HA3 -0.304 3.659 3.960 0.004 0.000 0.254 297 G C 0.358 175.277 174.900 0.033 0.000 0.981 297 G CA -0.065 45.059 45.100 0.041 0.000 0.670 297 G HN 0.164 nan 8.290 nan 0.000 0.528 298 N N 1.741 120.487 118.700 0.077 0.000 2.492 298 N HA 0.327 5.070 4.740 0.004 0.000 0.260 298 N C -1.854 173.651 175.510 -0.007 0.000 1.215 298 N CA -0.785 52.302 53.050 0.061 0.000 0.923 298 N CB 0.964 39.512 38.487 0.102 0.000 1.092 298 N HN 0.252 nan 8.380 nan 0.000 0.448 299 P HA 0.031 nan 4.420 nan 0.000 0.271 299 P C -0.500 176.761 177.300 -0.065 0.000 1.216 299 P CA -0.175 62.906 63.100 -0.031 0.000 0.776 299 P CB 0.722 32.442 31.700 0.032 0.000 0.881 300 V N 4.365 124.230 119.914 -0.082 0.000 2.432 300 V HA 0.026 4.148 4.120 0.004 0.000 0.271 300 V C 0.939 176.993 176.094 -0.066 0.000 1.046 300 V CA -0.602 61.590 62.300 -0.181 0.000 0.945 300 V CB 1.114 32.757 31.823 -0.300 0.000 0.992 300 V HN 0.310 nan 8.190 nan 0.000 0.471 301 V N 9.004 128.870 119.914 -0.080 0.000 2.617 301 V HA 0.008 4.131 4.120 0.004 0.000 0.304 301 V C -0.938 175.214 176.094 0.096 0.000 1.040 301 V CA -0.369 61.931 62.300 0.000 0.000 1.149 301 V CB 0.918 32.749 31.823 0.014 0.000 0.914 301 V HN 0.806 nan 8.190 nan 0.000 0.487 302 P HA -0.190 nan 4.420 nan 0.000 0.215 302 P C 1.918 179.333 177.300 0.192 0.000 1.157 302 P CA 1.873 65.094 63.100 0.202 0.000 0.874 302 P CB 0.002 31.774 31.700 0.120 0.000 0.790 303 S N -2.324 113.441 115.700 0.108 0.000 2.419 303 S HA -0.225 4.248 4.470 0.004 0.000 0.235 303 S C 1.942 176.571 174.600 0.048 0.000 1.019 303 S CA 0.782 59.018 58.200 0.061 0.000 0.982 303 S CB -1.837 61.374 63.200 0.019 0.000 0.789 303 S HN 0.239 nan 8.310 nan 0.000 0.490 304 W N 1.251 122.490 121.300 -0.103 0.000 2.350 304 W HA -0.085 4.577 4.660 0.003 0.000 0.289 304 W C 1.541 178.025 176.519 -0.059 0.000 1.215 304 W CA 1.331 58.568 57.345 -0.181 0.000 1.236 304 W CB -0.279 28.960 29.460 -0.370 0.000 1.130 304 W HN 0.341 nan 8.180 nan 0.000 0.541 305 Y N -0.955 119.506 120.300 0.269 0.000 2.448 305 Y HA -0.038 4.515 4.550 0.005 0.000 0.289 305 Y C 2.798 178.725 175.900 0.046 0.000 1.114 305 Y CA 1.777 59.983 58.100 0.176 0.000 1.235 305 Y CB -0.930 37.649 38.460 0.198 0.000 1.045 305 Y HN 0.000 nan 8.280 nan 0.000 0.554 306 T N -3.271 111.381 114.554 0.163 0.000 3.033 306 T HA 0.071 4.424 4.350 0.004 0.000 0.248 306 T C 0.523 175.214 174.700 -0.016 0.000 1.040 306 T CA 0.097 62.240 62.100 0.071 0.000 1.133 306 T CB -0.065 68.844 68.868 0.068 0.000 0.895 306 T HN -0.121 nan 8.240 nan 0.000 0.465 307 E N 2.071 122.226 120.200 -0.075 0.000 2.259 307 E HA 0.713 5.066 4.350 0.004 0.000 0.281 307 E C -0.501 175.953 176.600 -0.242 0.000 1.027 307 E CA -0.314 56.008 56.400 -0.131 0.000 0.838 307 E CB 1.500 31.125 29.700 -0.125 0.000 1.066 307 E HN 0.628 nan 8.360 nan 0.000 0.401 308 A N 1.965 124.676 122.820 -0.183 0.000 2.612 308 A HA 0.531 4.854 4.320 0.004 0.000 0.293 308 A C -0.575 176.954 177.584 -0.091 0.000 1.075 308 A CA -0.734 51.183 52.037 -0.200 0.000 0.680 308 A CB 1.326 20.238 19.000 -0.147 0.000 1.279 308 A HN 0.416 nan 8.150 nan 0.000 0.411 309 S N 0.735 116.416 115.700 -0.032 0.000 2.580 309 S HA 0.330 4.803 4.470 0.004 0.000 0.274 309 S C 0.226 174.838 174.600 0.021 0.000 1.329 309 S CA -0.330 57.897 58.200 0.044 0.000 1.036 309 S CB 0.612 63.932 63.200 0.200 0.000 0.919 309 S HN 0.560 nan 8.310 nan 0.000 0.515 310 K N 1.155 121.563 120.400 0.013 0.000 2.276 310 K HA 0.354 4.676 4.320 0.004 0.000 0.259 310 K C -0.124 176.459 176.600 -0.027 0.000 1.001 310 K CA -0.413 55.860 56.287 -0.023 0.000 0.927 310 K CB 0.419 32.904 32.500 -0.027 0.000 0.969 310 K HN 0.460 nan 8.250 nan 0.000 0.490 311 V N -0.294 119.572 119.914 -0.080 0.000 2.769 311 V HA 0.540 4.663 4.120 0.004 0.000 0.312 311 V C -0.690 175.340 176.094 -0.106 0.000 1.061 311 V CA -1.125 61.116 62.300 -0.098 0.000 0.931 311 V CB 1.277 32.999 31.823 -0.169 0.000 1.010 311 V HN 0.531 nan 8.190 nan 0.000 0.433 312 L N 3.139 124.308 121.223 -0.090 0.000 2.334 312 L HA 0.577 4.920 4.340 0.004 0.000 0.275 312 L C 0.121 176.936 176.870 -0.090 0.000 1.036 312 L CA -0.692 54.100 54.840 -0.080 0.000 0.807 312 L CB 1.640 43.664 42.059 -0.060 0.000 1.231 312 L HN 0.986 nan 8.230 nan 0.000 0.438 313 D N 1.227 121.579 120.400 -0.080 0.000 2.447 313 D HA 0.110 4.753 4.640 0.004 0.000 0.265 313 D C 0.928 177.194 176.300 -0.056 0.000 1.250 313 D CA -0.465 53.490 54.000 -0.076 0.000 1.046 313 D CB 0.719 41.478 40.800 -0.067 0.000 1.095 313 D HN 0.356 nan 8.370 nan 0.000 0.555 314 L N -0.831 120.366 121.223 -0.044 0.000 2.456 314 L HA -0.042 4.301 4.340 0.004 0.000 0.224 314 L C 0.793 177.667 176.870 0.008 0.000 1.148 314 L CA 0.888 55.715 54.840 -0.021 0.000 0.825 314 L CB -0.334 41.723 42.059 -0.003 0.000 0.937 314 L HN 0.356 nan 8.230 nan 0.000 0.450 315 D N -0.344 120.055 120.400 -0.002 0.000 2.349 315 D HA 0.125 4.767 4.640 0.004 0.000 0.214 315 D C 1.596 177.896 176.300 0.001 0.000 1.063 315 D CA 0.898 54.902 54.000 0.007 0.000 0.847 315 D CB 0.937 41.738 40.800 0.002 0.000 0.933 315 D HN 0.313 nan 8.370 nan 0.000 0.513 316 G N 0.893 109.686 108.800 -0.011 0.000 2.176 316 G HA2 -0.238 3.725 3.960 0.004 0.000 0.232 316 G HA3 -0.238 3.725 3.960 0.004 0.000 0.232 316 G C 0.301 175.187 174.900 -0.023 0.000 0.986 316 G CA -0.426 44.666 45.100 -0.014 0.000 0.643 316 G HN 0.209 nan 8.290 nan 0.000 0.522 317 N N 0.027 118.709 118.700 -0.028 0.000 2.493 317 N HA 0.463 5.206 4.740 0.004 0.000 0.275 317 N C 0.365 175.847 175.510 -0.047 0.000 1.186 317 N CA -0.286 52.744 53.050 -0.034 0.000 0.978 317 N CB 1.767 40.234 38.487 -0.033 0.000 1.184 317 N HN 0.053 nan 8.380 nan 0.000 0.487 318 V N 2.050 121.936 119.914 -0.048 0.000 2.555 318 V HA -0.009 4.114 4.120 0.004 0.000 0.286 318 V C 0.762 176.810 176.094 -0.076 0.000 1.044 318 V CA -0.314 61.950 62.300 -0.060 0.000 1.026 318 V CB 0.657 32.449 31.823 -0.051 0.000 0.981 318 V HN 0.445 nan 8.190 nan 0.000 0.480 319 Q N 3.238 122.976 119.800 -0.103 0.000 2.337 319 Q HA 0.102 4.444 4.340 0.004 0.000 0.270 319 Q C 0.343 176.274 176.000 -0.115 0.000 1.002 319 Q CA 0.191 55.918 55.803 -0.127 0.000 0.888 319 Q CB 0.716 29.339 28.738 -0.191 0.000 1.222 319 Q HN 0.777 nan 8.270 nan 0.000 0.400 320 E N 2.496 122.635 120.200 -0.102 0.000 2.413 320 E HA 0.043 4.396 4.350 0.004 0.000 0.263 320 E C -0.657 175.882 176.600 -0.101 0.000 1.015 320 E CA -0.067 56.282 56.400 -0.086 0.000 0.916 320 E CB 0.539 30.196 29.700 -0.072 0.000 0.947 320 E HN 0.440 nan 8.360 nan 0.000 0.440 321 I N 5.320 125.840 120.570 -0.082 0.000 2.321 321 I HA 0.160 4.332 4.170 0.004 0.000 0.291 321 I C -0.124 175.955 176.117 -0.063 0.000 0.998 321 I CA -0.718 60.533 61.300 -0.081 0.000 1.227 321 I CB 0.979 38.940 38.000 -0.066 0.000 1.368 321 I HN 0.391 nan 8.210 nan 0.000 0.466 322 I N 6.060 126.590 120.570 -0.066 0.000 2.365 322 I HA 0.218 4.390 4.170 0.004 0.000 0.291 322 I C 0.666 176.763 176.117 -0.033 0.000 1.004 322 I CA -0.473 60.798 61.300 -0.049 0.000 1.311 322 I CB 0.847 38.815 38.000 -0.053 0.000 1.401 322 I HN 0.517 nan 8.210 nan 0.000 0.491 323 E N 5.420 125.605 120.200 -0.024 0.000 2.384 323 E HA 0.043 4.396 4.350 0.004 0.000 0.266 323 E C 0.140 176.735 176.600 -0.009 0.000 1.012 323 E CA -0.224 56.168 56.400 -0.014 0.000 0.901 323 E CB 1.020 30.713 29.700 -0.011 0.000 0.967 323 E HN 0.395 nan 8.360 nan 0.000 0.435 324 R N 2.260 122.759 120.500 -0.001 0.000 2.438 324 R HA 0.091 4.434 4.340 0.004 0.000 0.287 324 R C 0.612 176.912 176.300 0.000 0.000 1.077 324 R CA 0.114 56.214 56.100 0.001 0.000 1.034 324 R CB 0.680 30.986 30.300 0.011 0.000 0.993 324 R HN 0.362 nan 8.270 nan 0.000 0.459 325 T N 2.158 116.709 114.554 -0.006 0.000 3.039 325 T HA 0.037 4.390 4.350 0.004 0.000 0.250 325 T C -0.143 174.554 174.700 -0.006 0.000 1.052 325 T CA 0.238 62.335 62.100 -0.005 0.000 1.125 325 T CB 0.127 68.990 68.868 -0.009 0.000 0.908 325 T HN 0.605 nan 8.240 nan 0.000 0.473 326 D N 2.207 122.594 120.400 -0.021 0.000 2.363 326 D HA 0.090 4.732 4.640 0.004 0.000 0.240 326 D C 0.034 176.330 176.300 -0.007 0.000 1.236 326 D CA -0.002 53.974 54.000 -0.040 0.000 0.927 326 D CB 0.311 41.047 40.800 -0.106 0.000 1.150 326 D HN 0.201 nan 8.370 nan 0.000 0.458 327 D N -0.207 120.199 120.400 0.010 0.000 2.478 327 D HA -0.018 4.625 4.640 0.004 0.000 0.234 327 D C 0.340 176.745 176.300 0.174 0.000 1.154 327 D CA 0.472 54.538 54.000 0.110 0.000 0.874 327 D CB 0.472 41.396 40.800 0.206 0.000 1.198 327 D HN 0.150 nan 8.370 nan 0.000 0.455 328 S N 0.586 116.373 115.700 0.145 0.000 2.508 328 S HA 0.081 4.554 4.470 0.004 0.000 0.284 328 S C 1.004 175.638 174.600 0.056 0.000 1.192 328 S CA -0.674 57.588 58.200 0.104 0.000 1.070 328 S CB 1.781 64.997 63.200 0.027 0.000 1.004 328 S HN 0.467 nan 8.310 nan 0.000 0.493 329 E N 2.926 123.123 120.200 -0.005 0.000 2.118 329 E HA -0.166 4.187 4.350 0.004 0.000 0.195 329 E C 1.738 178.020 176.600 -0.529 0.000 0.992 329 E CA 1.300 57.510 56.400 -0.318 0.000 0.804 329 E CB -0.141 29.407 29.700 -0.254 0.000 0.741 329 E HN 0.843 nan 8.360 nan 0.000 0.458 330 L N 0.856 121.668 121.223 -0.685 0.000 1.994 330 L HA -0.215 4.127 4.340 0.004 0.000 0.208 330 L C 2.314 179.049 176.870 -0.225 0.000 1.071 330 L CA 1.588 56.056 54.840 -0.619 0.000 0.745 330 L CB -0.225 41.603 42.059 -0.386 0.000 0.892 330 L HN 0.101 nan 8.230 nan 0.000 0.431 331 E N -0.246 119.881 120.200 -0.121 0.000 2.058 331 E HA -0.214 4.139 4.350 0.004 0.000 0.194 331 E C 2.225 178.831 176.600 0.010 0.000 0.997 331 E CA 1.471 57.859 56.400 -0.021 0.000 0.801 331 E CB -0.629 29.080 29.700 0.015 0.000 0.746 331 E HN 0.400 nan 8.360 nan 0.000 0.450 332 V N 1.255 121.162 119.914 -0.013 0.000 3.078 332 V HA -0.158 3.965 4.120 0.004 0.000 0.265 332 V C 2.157 178.273 176.094 0.035 0.000 1.122 332 V CA 2.053 64.375 62.300 0.036 0.000 1.141 332 V CB -0.426 31.385 31.823 -0.021 0.000 0.735 332 V HN 0.486 nan 8.190 nan 0.000 0.498 333 T N -2.912 111.612 114.554 -0.050 0.000 3.028 333 T HA 0.178 4.531 4.350 0.004 0.000 0.250 333 T C 1.295 176.004 174.700 0.015 0.000 0.979 333 T CA 0.685 62.767 62.100 -0.031 0.000 1.004 333 T CB 0.139 68.927 68.868 -0.134 0.000 1.120 333 T HN 0.441 nan 8.240 nan 0.000 0.482 334 I N -0.794 119.782 120.570 0.010 0.000 4.338 334 I HA 0.610 4.783 4.170 0.004 0.000 0.329 334 I C 0.991 177.148 176.117 0.067 0.000 1.378 334 I CA -0.930 60.400 61.300 0.050 0.000 1.170 334 I CB 0.141 38.178 38.000 0.062 0.000 1.206 334 I HN 0.207 nan 8.210 nan 0.000 0.432 335 G N 0.955 109.788 108.800 0.055 0.000 2.553 335 G HA2 0.423 4.385 3.960 0.004 0.000 0.278 335 G HA3 0.423 4.385 3.960 0.004 0.000 0.278 335 G C 1.064 176.017 174.900 0.089 0.000 1.349 335 G CA 0.171 45.310 45.100 0.064 0.000 1.037 335 G HN 0.261 nan 8.290 nan 0.000 0.508 336 A N -0.835 122.034 122.820 0.081 0.000 1.948 336 A HA -0.038 4.284 4.320 0.004 0.000 0.220 336 A C 1.442 179.089 177.584 0.106 0.000 1.177 336 A CA 1.991 54.081 52.037 0.088 0.000 0.636 336 A CB -0.152 18.891 19.000 0.070 0.000 0.815 336 A HN 0.468 nan 8.150 nan 0.000 0.449 337 D N -0.541 119.924 120.400 0.108 0.000 2.643 337 D HA 0.294 4.937 4.640 0.004 0.000 0.244 337 D C 0.584 176.983 176.300 0.165 0.000 1.257 337 D CA 0.371 54.447 54.000 0.127 0.000 0.831 337 D CB 0.113 40.975 40.800 0.104 0.000 1.043 337 D HN 0.354 nan 8.370 nan 0.000 0.488 338 G N 0.449 109.352 108.800 0.172 0.000 2.528 338 G HA2 0.482 4.445 3.960 0.004 0.000 0.289 338 G HA3 0.482 4.445 3.960 0.004 0.000 0.289 338 G C -1.002 174.078 174.900 0.302 0.000 1.192 338 G CA -0.345 44.876 45.100 0.202 0.000 0.921 338 G HN 0.105 nan 8.290 nan 0.000 0.512 339 F N 0.474 120.507 119.950 0.138 0.000 2.650 339 F HA 0.618 5.148 4.527 0.004 0.000 0.310 339 F C -0.461 175.443 175.800 0.173 0.000 1.112 339 F CA -0.747 57.295 58.000 0.069 0.000 0.986 339 F CB 1.908 40.894 39.000 -0.023 0.000 1.285 339 F HN 0.839 nan 8.300 nan 0.000 0.440 340 S N 4.717 119.888 115.700 -0.882 0.000 2.570 340 S HA 0.886 5.358 4.470 0.004 0.000 0.270 340 S C -1.522 172.582 174.600 -0.825 0.000 1.149 340 S CA -0.642 57.104 58.200 -0.756 0.000 0.837 340 S CB 1.968 65.001 63.200 -0.277 0.000 1.124 340 S HN 1.236 nan 8.310 nan 0.000 0.465 341 F N -1.107 118.537 119.950 -0.510 0.000 2.629 341 F HA 0.845 5.374 4.527 0.004 0.000 0.316 341 F C 0.663 176.408 175.800 -0.092 0.000 1.081 341 F CA -0.896 56.922 58.000 -0.304 0.000 0.954 341 F CB 0.992 39.877 39.000 -0.193 0.000 1.337 341 F HN 0.488 nan 8.300 nan 0.000 0.474 342 T N -0.497 114.179 114.554 0.203 0.000 3.004 342 T HA 0.279 4.631 4.350 0.004 0.000 0.243 342 T C 0.363 175.269 174.700 0.342 0.000 1.020 342 T CA 0.521 62.710 62.100 0.147 0.000 1.145 342 T CB -0.075 68.839 68.868 0.077 0.000 0.876 342 T HN 0.452 nan 8.240 nan 0.000 0.449 343 R N 1.015 121.729 120.500 0.356 0.000 2.513 343 R HA 0.684 5.026 4.340 0.004 0.000 0.301 343 R C -0.787 175.498 176.300 -0.026 0.000 0.968 343 R CA -0.621 55.611 56.100 0.220 0.000 0.872 343 R CB 1.572 31.919 30.300 0.079 0.000 1.177 343 R HN 0.262 nan 8.270 nan 0.000 0.444 344 A N 1.654 124.259 122.820 -0.358 0.000 2.566 344 A HA 0.336 4.658 4.320 0.004 0.000 0.245 344 A C 1.413 178.786 177.584 -0.350 0.000 1.056 344 A CA 1.214 52.768 52.037 -0.805 0.000 0.757 344 A CB -0.555 18.129 19.000 -0.527 0.000 0.979 344 A HN 1.030 nan 8.150 nan 0.000 0.508 345 G N 1.780 110.401 108.800 -0.298 0.000 2.234 345 G HA2 -0.252 3.711 3.960 0.004 0.000 0.260 345 G HA3 -0.252 3.711 3.960 0.004 0.000 0.260 345 G C 0.159 175.028 174.900 -0.051 0.000 0.987 345 G CA 0.630 45.654 45.100 -0.126 0.000 0.625 345 G HN 1.085 nan 8.290 nan 0.000 0.532 346 D N 0.380 120.759 120.400 -0.035 0.000 2.249 346 D HA 0.468 5.111 4.640 0.004 0.000 0.246 346 D C 1.327 177.656 176.300 0.049 0.000 1.114 346 D CA -0.571 53.433 54.000 0.007 0.000 0.854 346 D CB 0.818 41.622 40.800 0.008 0.000 1.132 346 D HN 0.059 nan 8.370 nan 0.000 0.461 347 E N 2.059 122.287 120.200 0.047 0.000 2.152 347 E HA -0.071 4.281 4.350 0.004 0.000 0.192 347 E C -0.287 176.337 176.600 0.039 0.000 0.983 347 E CA 0.725 57.172 56.400 0.079 0.000 0.818 347 E CB 0.166 29.899 29.700 0.056 0.000 0.758 347 E HN 0.598 nan 8.360 nan 0.000 0.467 348 D N -0.105 120.300 120.400 0.009 0.000 2.390 348 D HA 0.171 4.814 4.640 0.004 0.000 0.249 348 D C 0.922 177.189 176.300 -0.055 0.000 1.144 348 D CA 0.914 54.901 54.000 -0.021 0.000 0.880 348 D CB 1.103 41.897 40.800 -0.009 0.000 1.182 348 D HN 0.270 nan 8.370 nan 0.000 0.451 349 G N 1.827 110.543 108.800 -0.140 0.000 2.143 349 G HA2 -0.250 3.713 3.960 0.004 0.000 0.249 349 G HA3 -0.250 3.713 3.960 0.004 0.000 0.249 349 G C 0.365 174.989 174.900 -0.460 0.000 0.981 349 G CA 0.496 45.466 45.100 -0.217 0.000 0.665 349 G HN 0.699 nan 8.290 nan 0.000 0.528 350 S N -0.720 114.695 115.700 -0.475 0.000 2.638 350 S HA 0.859 5.331 4.470 0.004 0.000 0.298 350 S C -0.732 173.394 174.600 -0.790 0.000 1.111 350 S CA -0.894 57.025 58.200 -0.467 0.000 1.027 350 S CB 2.047 65.263 63.200 0.027 0.000 1.064 350 S HN 0.585 nan 8.310 nan 0.000 0.525 351 Y N 0.021 120.258 120.300 -0.105 0.000 2.406 351 Y HA 0.450 5.002 4.550 0.004 0.000 0.340 351 Y C 0.215 176.091 175.900 -0.040 0.000 0.975 351 Y CA -0.797 57.294 58.100 -0.015 0.000 1.056 351 Y CB 1.660 40.101 38.460 -0.032 0.000 1.210 351 Y HN 0.695 nan 8.280 nan 0.000 0.448 352 H N 1.462 120.717 119.070 0.307 0.000 2.539 352 H HA 0.366 4.925 4.556 0.004 0.000 0.332 352 H C 0.703 176.157 175.328 0.210 0.000 1.031 352 H CA -0.394 55.827 56.048 0.288 0.000 1.206 352 H CB 1.888 31.774 29.762 0.206 0.000 1.446 352 H HN 0.989 nan 8.280 nan 0.000 0.496 353 G N 3.651 112.620 108.800 0.281 0.000 2.305 353 G HA2 -0.263 3.700 3.960 0.004 0.000 0.287 353 G HA3 -0.263 3.700 3.960 0.004 0.000 0.287 353 G C -0.027 174.973 174.900 0.167 0.000 1.036 353 G CA 1.019 46.237 45.100 0.197 0.000 0.887 353 G HN 0.838 nan 8.290 nan 0.000 0.505 354 Q N -2.667 117.235 119.800 0.169 0.000 2.829 354 Q HA 0.731 5.073 4.340 0.004 0.000 0.296 354 Q C -0.262 175.794 176.000 0.094 0.000 0.893 354 Q CA -0.573 55.312 55.803 0.136 0.000 0.772 354 Q CB 0.279 29.105 28.738 0.147 0.000 1.489 354 Q HN 1.426 nan 8.270 nan 0.000 0.420 355 A N 1.134 123.984 122.820 0.050 0.000 2.249 355 A HA 0.690 5.013 4.320 0.004 0.000 0.281 355 A C 0.211 177.594 177.584 -0.336 0.000 1.127 355 A CA 0.094 52.100 52.037 -0.052 0.000 0.833 355 A CB 0.384 19.421 19.000 0.061 0.000 1.140 355 A HN 0.889 nan 8.150 nan 0.000 0.502 356 S N -1.162 114.197 115.700 -0.567 0.000 2.603 356 S HA 0.491 4.963 4.470 0.004 0.000 0.268 356 S C 0.066 174.399 174.600 -0.445 0.000 1.317 356 S CA 0.043 57.566 58.200 -1.128 0.000 1.012 356 S CB 0.817 63.536 63.200 -0.801 0.000 0.926 356 S HN 0.714 nan 8.310 nan 0.000 0.539 357 K N -0.039 120.144 120.400 -0.362 0.000 3.500 357 K HA -0.117 4.205 4.320 0.004 0.000 0.313 357 K C 0.818 177.152 176.600 -0.444 0.000 1.338 357 K CA 1.493 57.649 56.287 -0.218 0.000 0.963 357 K CB -1.821 30.634 32.500 -0.076 0.000 1.267 357 K HN 1.845 nan 8.250 nan 0.000 0.448 358 G N -1.871 106.710 108.800 -0.365 0.000 2.163 358 G HA2 -0.241 3.722 3.960 0.004 0.000 0.213 358 G HA3 -0.241 3.722 3.960 0.004 0.000 0.213 358 G C 0.085 174.710 174.900 -0.458 0.000 0.991 358 G CA -0.028 44.832 45.100 -0.401 0.000 0.653 358 G HN 0.152 nan 8.290 nan 0.000 0.518 359 F N 0.000 119.938 119.950 -0.020 0.000 2.286 359 F HA 0.000 4.529 4.527 0.004 0.000 0.279 359 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 359 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 359 F HN 0.000 nan 8.300 nan 0.000 0.574