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 3cea_1_B DATA FIRST_RESID 4 DATA SEQUENCE TRKPLRAAII GLGRLGERHA RHLVNKIQGV KLVAACALDS NQLEWAKNEL DATA SEQUENCE GVETTYTNYK DXIDTENIDA IFIVAPTPFH PEXTIYAXNA GLNVFCEKPL DATA SEQUENCE GLDFNEVDEX AKVIKSHPNQ IFQSGFXRRY DDSYRYAKKI VDNGDIGKII DATA SEQUENCE YXRGYGIDPI SGXESFTKFA TEADSGGIFV DXNIHDIDLI RWFTGQDPVQ DATA SEQUENCE AYGLTSNIAA PQLADIGEFE TGVAQLKXSD GVIATLIGGR HAAHGNQVEL DATA SEQUENCE EVXGSNGWVR IGEHPDLNRV TVFNDQGVVR PSLQSFGERF DTAFTDEVQD DATA SEQUENCE FVNNVIVGKQ PEVTVDDGIK ALKIAKACQQ SANIGKLVDI QL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.001 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.869 68.868 0.002 0.000 0.612 5 R N 1.655 122.155 120.500 0.001 0.000 2.532 5 R HA 0.712 5.052 4.340 0.000 0.000 0.295 5 R C -0.560 175.740 176.300 -0.000 0.000 0.968 5 R CA -0.208 55.892 56.100 -0.000 0.000 0.916 5 R CB 1.255 31.553 30.300 -0.002 0.000 1.124 5 R HN 0.675 nan 8.270 nan 0.000 0.463 6 K N 4.783 125.183 120.400 -0.000 0.000 2.472 6 K HA 0.177 4.497 4.320 0.000 0.000 0.280 6 K C -1.870 174.731 176.600 0.001 0.000 1.028 6 K CA -0.890 55.398 56.287 0.001 0.000 1.045 6 K CB 0.294 32.795 32.500 0.001 0.000 0.902 6 K HN 0.731 nan 8.250 nan 0.000 0.478 7 P HA 0.191 nan 4.420 nan 0.000 0.274 7 P C -0.317 176.989 177.300 0.009 0.000 1.231 7 P CA -0.426 62.677 63.100 0.006 0.000 0.790 7 P CB 0.426 32.131 31.700 0.008 0.000 0.951 8 L N 2.450 123.680 121.223 0.011 0.000 2.410 8 L HA 0.218 4.558 4.340 0.000 0.000 0.273 8 L C 1.297 178.193 176.870 0.043 0.000 1.152 8 L CA -0.152 54.699 54.840 0.018 0.000 0.855 8 L CB -0.026 42.038 42.059 0.007 0.000 1.129 8 L HN 0.259 nan 8.230 nan 0.000 0.463 9 R N 2.820 123.346 120.500 0.044 0.000 2.265 9 R HA 0.651 4.991 4.340 0.000 0.000 0.314 9 R C -0.402 175.953 176.300 0.091 0.000 1.053 9 R CA -0.315 55.819 56.100 0.057 0.000 0.931 9 R CB 1.269 31.595 30.300 0.043 0.000 1.024 9 R HN 0.734 nan 8.270 nan 0.000 0.457 10 A N 1.836 124.729 122.820 0.122 0.000 2.423 10 A HA 0.885 5.205 4.320 0.000 0.000 0.304 10 A C -1.234 176.454 177.584 0.172 0.000 1.104 10 A CA -0.639 51.518 52.037 0.200 0.000 0.757 10 A CB 1.971 21.184 19.000 0.355 0.000 1.313 10 A HN 0.720 nan 8.150 nan 0.000 0.423 11 A N 0.191 123.140 122.820 0.215 0.000 2.469 11 A HA 0.832 5.152 4.320 0.000 0.000 0.299 11 A C -1.140 176.580 177.584 0.227 0.000 1.098 11 A CA -0.431 51.707 52.037 0.169 0.000 0.737 11 A CB 1.121 20.188 19.000 0.112 0.000 1.312 11 A HN 1.422 nan 8.150 nan 0.000 0.414 12 I N 0.975 121.639 120.570 0.157 0.000 2.533 12 I HA 0.586 4.756 4.170 0.000 0.000 0.290 12 I C -1.508 174.678 176.117 0.116 0.000 1.056 12 I CA -1.038 60.353 61.300 0.151 0.000 1.057 12 I CB 1.434 39.482 38.000 0.081 0.000 1.240 12 I HN 0.572 nan 8.210 nan 0.000 0.423 13 I N 7.159 127.789 120.570 0.099 0.000 2.354 13 I HA 0.688 4.858 4.170 0.000 0.000 0.292 13 I C 0.288 176.440 176.117 0.058 0.000 0.989 13 I CA -0.516 60.820 61.300 0.059 0.000 1.188 13 I CB 1.389 39.388 38.000 -0.001 0.000 1.342 13 I HN 0.804 nan 8.210 nan 0.000 0.457 14 G N 5.748 114.580 108.800 0.054 0.000 3.190 14 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 14 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 14 G C -0.799 174.154 174.900 0.088 0.000 1.033 14 G CA -0.923 44.215 45.100 0.063 0.000 0.797 14 G HN 0.625 nan 8.290 nan 0.000 0.567 15 L N 2.617 123.888 121.223 0.081 0.000 3.313 15 L HA 0.447 4.787 4.340 0.000 0.000 0.320 15 L C 1.557 178.436 176.870 0.015 0.000 1.304 15 L CA 0.136 55.035 54.840 0.097 0.000 0.920 15 L CB 0.315 42.482 42.059 0.181 0.000 1.357 15 L HN 0.866 nan 8.230 nan 0.000 0.602 16 G N -0.069 108.740 108.800 0.014 0.000 2.783 16 G HA2 0.151 4.111 3.960 0.000 0.000 0.182 16 G HA3 0.151 4.111 3.960 0.000 0.000 0.182 16 G C 0.874 175.745 174.900 -0.049 0.000 1.516 16 G CA -0.234 44.857 45.100 -0.015 0.000 1.079 16 G HN 0.158 nan 8.290 nan 0.000 0.573 17 R N -1.220 119.268 120.500 -0.020 0.000 2.096 17 R HA -0.099 4.241 4.340 0.000 0.000 0.240 17 R C 2.402 178.679 176.300 -0.038 0.000 1.139 17 R CA 1.643 57.730 56.100 -0.021 0.000 0.952 17 R CB -0.512 29.818 30.300 0.050 0.000 0.854 17 R HN 0.295 nan 8.270 nan 0.000 0.436 18 L N -0.625 120.600 121.223 0.004 0.000 2.316 18 L HA 0.267 4.607 4.340 0.000 0.000 0.207 18 L C 2.081 178.875 176.870 -0.127 0.000 1.070 18 L CA 1.491 56.269 54.840 -0.103 0.000 0.820 18 L CB -0.691 41.343 42.059 -0.041 0.000 0.992 18 L HN 0.178 nan 8.230 nan 0.000 0.466 19 G N 0.247 109.053 108.800 0.011 0.000 2.513 19 G HA2 -0.385 3.575 3.960 0.000 0.000 0.219 19 G HA3 -0.385 3.575 3.960 0.000 0.000 0.219 19 G C 1.328 176.256 174.900 0.048 0.000 1.160 19 G CA 1.165 46.308 45.100 0.071 0.000 0.767 19 G HN 0.672 nan 8.290 nan 0.000 0.571 20 E N 0.077 120.274 120.200 -0.004 0.000 2.150 20 E HA -0.122 4.228 4.350 0.000 0.000 0.193 20 E C 2.395 178.997 176.600 0.002 0.000 0.985 20 E CA 0.886 57.322 56.400 0.060 0.000 0.814 20 E CB -0.327 29.233 29.700 -0.233 0.000 0.752 20 E HN 0.485 nan 8.360 nan 0.000 0.466 21 R N -0.035 120.342 120.500 -0.206 0.000 2.066 21 R HA -0.145 4.195 4.340 0.000 0.000 0.232 21 R C 2.427 178.403 176.300 -0.539 0.000 1.131 21 R CA 1.572 57.415 56.100 -0.428 0.000 0.955 21 R CB -0.239 29.744 30.300 -0.527 0.000 0.851 21 R HN 0.317 nan 8.270 nan 0.000 0.432 22 H N 0.025 118.905 119.070 -0.317 0.000 2.352 22 H HA -0.098 4.459 4.556 0.000 0.000 0.299 22 H C 1.917 177.096 175.328 -0.249 0.000 1.097 22 H CA 1.692 57.583 56.048 -0.261 0.000 1.311 22 H CB -0.336 29.291 29.762 -0.224 0.000 1.377 22 H HN 0.397 nan 8.280 nan 0.000 0.504 23 A N 1.174 123.973 122.820 -0.036 0.000 1.902 23 A HA -0.178 4.142 4.320 0.000 0.000 0.217 23 A C 2.565 180.099 177.584 -0.083 0.000 1.181 23 A CA 1.371 53.374 52.037 -0.057 0.000 0.623 23 A CB -0.379 18.644 19.000 0.039 0.000 0.818 23 A HN 0.317 nan 8.150 nan 0.000 0.443 24 R N -1.209 119.252 120.500 -0.065 0.000 2.073 24 R HA -0.154 4.187 4.340 0.000 0.000 0.234 24 R C 2.123 178.416 176.300 -0.013 0.000 1.134 24 R CA 1.867 57.931 56.100 -0.060 0.000 0.952 24 R CB -0.614 29.652 30.300 -0.057 0.000 0.850 24 R HN 0.792 nan 8.270 nan 0.000 0.433 25 H N -0.187 118.862 119.070 -0.035 0.000 2.353 25 H HA -0.123 4.433 4.556 0.000 0.000 0.300 25 H C 1.976 177.255 175.328 -0.082 0.000 1.090 25 H CA 0.771 56.794 56.048 -0.042 0.000 1.327 25 H CB 0.101 29.850 29.762 -0.022 0.000 1.383 25 H HN 0.016 nan 8.280 nan 0.000 0.508 26 L N 0.440 121.651 121.223 -0.021 0.000 2.127 26 L HA -0.151 4.189 4.340 0.000 0.000 0.211 26 L C 2.171 178.995 176.870 -0.078 0.000 1.089 26 L CA 1.159 55.919 54.840 -0.134 0.000 0.757 26 L CB -0.347 41.540 42.059 -0.288 0.000 0.899 26 L HN 0.154 nan 8.230 nan 0.000 0.434 27 V N -0.849 119.026 119.914 -0.063 0.000 2.500 27 V HA -0.080 4.040 4.120 0.000 0.000 0.243 27 V C 1.943 178.020 176.094 -0.029 0.000 1.039 27 V CA 1.269 63.534 62.300 -0.058 0.000 1.053 27 V CB -0.346 31.421 31.823 -0.093 0.000 0.695 27 V HN 0.436 nan 8.190 nan 0.000 0.463 28 N N -0.290 118.408 118.700 -0.004 0.000 2.415 28 N HA 0.060 4.801 4.740 0.000 0.000 0.174 28 N C 1.567 177.090 175.510 0.021 0.000 1.048 28 N CA 0.675 53.732 53.050 0.012 0.000 0.895 28 N CB 0.341 38.846 38.487 0.029 0.000 1.036 28 N HN 0.465 nan 8.380 nan 0.000 0.449 29 K N -0.294 120.124 120.400 0.031 0.000 2.462 29 K HA 0.263 4.583 4.320 0.000 0.000 0.201 29 K C 0.043 176.641 176.600 -0.004 0.000 1.268 29 K CA -0.047 56.247 56.287 0.012 0.000 0.933 29 K CB 1.392 33.889 32.500 -0.004 0.000 1.162 29 K HN -0.048 nan 8.250 nan 0.000 0.527 30 I N 3.155 123.723 120.570 -0.002 0.000 2.371 30 I HA 0.134 4.304 4.170 0.000 0.000 0.290 30 I C 0.257 176.376 176.117 0.002 0.000 1.028 30 I CA 0.042 61.340 61.300 -0.004 0.000 1.345 30 I CB 0.782 38.775 38.000 -0.011 0.000 1.407 30 I HN 0.108 nan 8.210 nan 0.000 0.501 31 Q N 3.204 123.008 119.800 0.007 0.000 2.259 31 Q HA 0.464 4.804 4.340 0.000 0.000 0.246 31 Q C 0.866 176.872 176.000 0.010 0.000 0.920 31 Q CA -0.049 55.759 55.803 0.008 0.000 0.895 31 Q CB 1.394 30.137 28.738 0.008 0.000 1.220 31 Q HN 0.962 nan 8.270 nan 0.000 0.439 32 G N 0.560 109.364 108.800 0.008 0.000 2.147 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 32 G C -0.445 174.463 174.900 0.014 0.000 1.005 32 G CA 0.203 45.307 45.100 0.007 0.000 0.713 32 G HN 0.485 nan 8.290 nan 0.000 0.515 33 V N -1.019 118.907 119.914 0.020 0.000 2.971 33 V HA 0.835 4.955 4.120 0.000 0.000 0.309 33 V C -0.850 175.258 176.094 0.023 0.000 1.130 33 V CA -0.241 62.081 62.300 0.036 0.000 0.964 33 V CB 2.333 34.196 31.823 0.067 0.000 1.029 33 V HN 0.627 nan 8.190 nan 0.000 0.427 34 K N 5.216 125.635 120.400 0.032 0.000 2.463 34 K HA 0.611 4.931 4.320 0.000 0.000 0.255 34 K C -1.213 175.404 176.600 0.029 0.000 0.942 34 K CA -0.537 55.760 56.287 0.018 0.000 0.814 34 K CB 1.382 33.891 32.500 0.015 0.000 1.122 34 K HN 0.801 nan 8.250 nan 0.000 0.425 35 L N 6.137 127.363 121.223 0.005 0.000 2.312 35 L HA 0.307 4.647 4.340 0.000 0.000 0.287 35 L C 0.980 177.857 176.870 0.012 0.000 1.091 35 L CA 0.332 55.177 54.840 0.008 0.000 0.846 35 L CB 0.867 42.900 42.059 -0.043 0.000 1.219 35 L HN 0.630 nan 8.230 nan 0.000 0.439 36 V N 2.089 122.027 119.914 0.041 0.000 3.471 36 V HA 0.655 4.775 4.120 0.000 0.000 0.258 36 V C 0.696 176.832 176.094 0.069 0.000 1.192 36 V CA 0.595 62.921 62.300 0.044 0.000 1.116 36 V CB -0.457 31.396 31.823 0.050 0.000 0.792 36 V HN 0.757 nan 8.190 nan 0.000 0.459 37 A N -0.195 122.680 122.820 0.091 0.000 2.515 37 A HA 0.968 5.288 4.320 0.000 0.000 0.298 37 A C -0.601 177.063 177.584 0.132 0.000 1.059 37 A CA -0.039 52.086 52.037 0.147 0.000 0.698 37 A CB 1.760 20.877 19.000 0.195 0.000 1.289 37 A HN 1.397 nan 8.150 nan 0.000 0.404 38 A N -0.007 122.910 122.820 0.163 0.000 2.435 38 A HA 0.758 5.078 4.320 0.000 0.000 0.304 38 A C -0.824 176.873 177.584 0.188 0.000 1.064 38 A CA -0.322 51.798 52.037 0.137 0.000 0.727 38 A CB 1.207 20.258 19.000 0.085 0.000 1.284 38 A HN 2.184 nan 8.150 nan 0.000 0.415 39 C N 1.758 121.149 119.300 0.152 0.000 2.482 39 C HA 0.954 5.414 4.460 0.000 0.000 0.317 39 C C -0.082 174.967 174.990 0.098 0.000 1.197 39 C CA 0.661 59.771 59.018 0.153 0.000 1.432 39 C CB 0.191 28.021 27.740 0.150 0.000 2.062 39 C HN 1.944 nan 8.230 nan 0.000 0.471 40 A N 4.798 127.668 122.820 0.083 0.000 2.601 40 A HA 0.638 4.958 4.320 0.000 0.000 0.291 40 A C -0.364 177.237 177.584 0.028 0.000 1.075 40 A CA -0.473 51.590 52.037 0.044 0.000 0.671 40 A CB 0.559 19.595 19.000 0.060 0.000 1.277 40 A HN 0.876 nan 8.150 nan 0.000 0.417 41 L N 0.045 121.266 121.223 -0.003 0.000 2.567 41 L HA 0.156 4.496 4.340 0.000 0.000 0.225 41 L C 0.242 177.114 176.870 0.003 0.000 1.119 41 L CA 0.333 55.168 54.840 -0.007 0.000 0.871 41 L CB 0.150 42.188 42.059 -0.035 0.000 1.036 41 L HN 0.671 nan 8.230 nan 0.000 0.459 42 D N -0.362 120.045 120.400 0.011 0.000 2.280 42 D HA 0.109 4.749 4.640 0.000 0.000 0.243 42 D C 0.823 177.139 176.300 0.027 0.000 1.129 42 D CA 0.075 54.083 54.000 0.013 0.000 0.848 42 D CB 1.897 42.701 40.800 0.006 0.000 1.107 42 D HN -0.122 nan 8.370 nan 0.000 0.471 43 S N 3.319 119.032 115.700 0.021 0.000 2.383 43 S HA -0.128 4.342 4.470 0.000 0.000 0.227 43 S C 1.554 176.179 174.600 0.041 0.000 1.026 43 S CA 0.546 58.762 58.200 0.026 0.000 0.981 43 S CB 0.024 63.233 63.200 0.015 0.000 0.818 43 S HN 0.553 nan 8.310 nan 0.000 0.472 44 N N 1.814 120.536 118.700 0.036 0.000 2.142 44 N HA -0.082 4.658 4.740 0.000 0.000 0.186 44 N C 1.805 177.377 175.510 0.103 0.000 1.023 44 N CA 1.015 54.095 53.050 0.050 0.000 0.852 44 N CB -0.429 38.066 38.487 0.014 0.000 0.998 44 N HN 0.542 nan 8.380 nan 0.000 0.424 45 Q N 0.370 120.223 119.800 0.089 0.000 2.124 45 Q HA -0.002 4.339 4.340 0.000 0.000 0.202 45 Q C 2.134 178.298 176.000 0.274 0.000 0.977 45 Q CA 0.822 56.728 55.803 0.172 0.000 0.850 45 Q CB -0.098 28.695 28.738 0.092 0.000 0.901 45 Q HN 0.359 nan 8.270 nan 0.000 0.429 46 L N 0.240 121.555 121.223 0.155 0.000 2.109 46 L HA -0.163 4.177 4.340 0.000 0.000 0.207 46 L C 2.833 179.757 176.870 0.090 0.000 1.086 46 L CA 1.408 56.315 54.840 0.112 0.000 0.760 46 L CB -0.772 41.325 42.059 0.064 0.000 0.910 46 L HN 0.340 nan 8.230 nan 0.000 0.437 47 E N -0.164 120.095 120.200 0.098 0.000 2.072 47 E HA -0.320 4.030 4.350 0.000 0.000 0.191 47 E C 1.740 178.403 176.600 0.106 0.000 0.985 47 E CA 1.428 57.873 56.400 0.075 0.000 0.801 47 E CB -1.289 28.453 29.700 0.069 0.000 0.750 47 E HN 0.652 nan 8.360 nan 0.000 0.452 48 W N 1.028 122.318 121.300 -0.017 0.000 2.358 48 W HA 0.036 4.696 4.660 0.000 0.000 0.303 48 W C 2.546 179.053 176.519 -0.020 0.000 1.208 48 W CA 2.324 59.657 57.345 -0.020 0.000 1.274 48 W CB -0.130 29.316 29.460 -0.023 0.000 1.138 48 W HN 0.348 nan 8.180 nan 0.000 0.515 49 A N 0.383 123.131 122.820 -0.120 0.000 1.969 49 A HA -0.184 4.136 4.320 0.000 0.000 0.218 49 A C 2.064 179.482 177.584 -0.276 0.000 1.169 49 A CA 1.932 53.755 52.037 -0.356 0.000 0.635 49 A CB -0.785 18.173 19.000 -0.070 0.000 0.810 49 A HN 0.418 nan 8.150 nan 0.000 0.445 50 K N -0.819 119.494 120.400 -0.146 0.000 2.067 50 K HA -0.067 4.253 4.320 0.000 0.000 0.203 50 K C 1.499 178.023 176.600 -0.128 0.000 1.048 50 K CA 1.206 57.426 56.287 -0.111 0.000 0.954 50 K CB -0.082 32.382 32.500 -0.060 0.000 0.737 50 K HN 0.428 nan 8.250 nan 0.000 0.444 51 N N 0.480 119.108 118.700 -0.121 0.000 2.305 51 N HA -0.066 4.674 4.740 0.000 0.000 0.179 51 N C 1.416 176.844 175.510 -0.137 0.000 1.019 51 N CA 0.834 53.827 53.050 -0.095 0.000 0.869 51 N CB 0.159 38.623 38.487 -0.038 0.000 1.000 51 N HN 0.197 nan 8.380 nan 0.000 0.431 52 E N 0.564 120.620 120.200 -0.240 0.000 2.190 52 E HA 0.139 4.489 4.350 0.000 0.000 0.191 52 E C 1.850 178.241 176.600 -0.348 0.000 0.978 52 E CA 0.252 56.487 56.400 -0.276 0.000 0.839 52 E CB 0.366 29.877 29.700 -0.316 0.000 0.787 52 E HN 0.316 nan 8.360 nan 0.000 0.473 53 L N -0.886 120.055 121.223 -0.470 0.000 2.515 53 L HA 0.217 4.557 4.340 0.000 0.000 0.223 53 L C 1.196 177.927 176.870 -0.233 0.000 1.079 53 L CA 0.511 55.116 54.840 -0.392 0.000 0.857 53 L CB 0.323 42.051 42.059 -0.552 0.000 1.050 53 L HN 0.196 nan 8.230 nan 0.000 0.476 54 G N 0.940 109.622 108.800 -0.198 0.000 2.149 54 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 54 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 54 G C 0.078 174.917 174.900 -0.101 0.000 1.018 54 G CA -0.036 44.989 45.100 -0.124 0.000 0.728 54 G HN 0.064 nan 8.290 nan 0.000 0.508 55 V N 0.519 120.363 119.914 -0.117 0.000 2.572 55 V HA 0.234 4.354 4.120 0.000 0.000 0.291 55 V C 1.683 177.749 176.094 -0.046 0.000 1.039 55 V CA 0.582 62.839 62.300 -0.073 0.000 1.055 55 V CB 1.167 32.946 31.823 -0.074 0.000 0.969 55 V HN 0.459 nan 8.190 nan 0.000 0.482 56 E N 2.406 122.594 120.200 -0.020 0.000 2.007 56 E HA -0.101 4.249 4.350 0.000 0.000 0.194 56 E C 0.798 177.387 176.600 -0.018 0.000 0.999 56 E CA 1.623 58.014 56.400 -0.014 0.000 0.811 56 E CB -0.056 29.647 29.700 0.005 0.000 0.762 56 E HN 0.917 nan 8.360 nan 0.000 0.450 57 T N 0.975 115.535 114.554 0.010 0.000 2.856 57 T HA 0.548 4.898 4.350 0.000 0.000 0.283 57 T C -0.148 174.541 174.700 -0.018 0.000 1.008 57 T CA -0.523 61.558 62.100 -0.032 0.000 0.997 57 T CB 1.719 70.602 68.868 0.025 0.000 0.992 57 T HN 0.384 nan 8.240 nan 0.000 0.454 58 T N 0.241 114.697 114.554 -0.163 0.000 2.885 58 T HA 0.765 5.115 4.350 0.000 0.000 0.285 58 T C -1.379 173.152 174.700 -0.283 0.000 1.019 58 T CA -0.790 61.261 62.100 -0.081 0.000 1.010 58 T CB 1.018 69.861 68.868 -0.041 0.000 1.022 58 T HN 0.527 nan 8.240 nan 0.000 0.466 59 Y N -0.257 120.057 120.300 0.023 0.000 2.524 59 Y HA 0.485 5.035 4.550 0.000 0.000 0.347 59 Y C 1.455 177.367 175.900 0.021 0.000 1.005 59 Y CA -0.967 57.145 58.100 0.020 0.000 1.025 59 Y CB 2.561 41.037 38.460 0.027 0.000 1.275 59 Y HN 0.883 nan 8.280 nan 0.000 0.460 60 T N -3.154 111.499 114.554 0.165 0.000 3.014 60 T HA 0.128 4.478 4.350 0.000 0.000 0.250 60 T C 0.214 174.972 174.700 0.098 0.000 1.060 60 T CA 0.096 62.255 62.100 0.098 0.000 1.040 60 T CB 0.121 69.019 68.868 0.049 0.000 0.971 60 T HN 0.359 nan 8.240 nan 0.000 0.497 61 N N 1.000 119.775 118.700 0.125 0.000 2.444 61 N HA 0.212 4.952 4.740 0.000 0.000 0.262 61 N C 0.437 175.947 175.510 0.000 0.000 0.974 61 N CA -0.829 52.247 53.050 0.042 0.000 0.933 61 N CB 1.403 39.886 38.487 -0.007 0.000 1.137 61 N HN 0.420 nan 8.380 nan 0.000 0.498 62 Y N 3.652 123.896 120.300 -0.092 0.000 2.314 62 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 62 Y C 1.534 177.328 175.900 -0.178 0.000 1.129 62 Y CA 1.092 59.115 58.100 -0.127 0.000 1.201 62 Y CB -0.020 38.378 38.460 -0.104 0.000 0.999 62 Y HN 0.347 nan 8.280 nan 0.000 0.541 63 K N 0.628 120.387 120.400 -1.067 0.000 2.057 63 K HA -0.104 4.216 4.320 0.000 0.000 0.207 63 K C 0.461 176.867 176.600 -0.324 0.000 1.049 63 K CA 1.231 56.966 56.287 -0.920 0.000 0.931 63 K CB -0.383 31.428 32.500 -1.147 0.000 0.714 63 K HN 0.347 nan 8.250 nan 0.000 0.440 67 D N 1.279 121.685 120.400 0.011 0.000 2.178 67 D HA -0.063 4.577 4.640 0.000 0.000 0.202 67 D C 1.854 178.154 176.300 0.000 0.000 0.974 67 D CA 1.959 55.969 54.000 0.017 0.000 0.841 67 D CB 0.034 40.857 40.800 0.038 0.000 0.953 67 D HN 0.333 nan 8.370 nan 0.000 0.478 68 T N 0.379 114.920 114.554 -0.022 0.000 3.033 68 T HA 0.037 4.387 4.350 0.000 0.000 0.248 68 T C 0.804 175.525 174.700 0.035 0.000 1.040 68 T CA 0.055 62.173 62.100 0.030 0.000 1.133 68 T CB 0.558 69.495 68.868 0.115 0.000 0.895 68 T HN -0.051 nan 8.240 nan 0.000 0.465 69 E N 2.915 123.112 120.200 -0.005 0.000 2.331 69 E HA 0.198 4.548 4.350 0.000 0.000 0.272 69 E C -0.331 176.282 176.600 0.022 0.000 1.036 69 E CA -0.293 56.122 56.400 0.025 0.000 0.864 69 E CB 0.582 30.286 29.700 0.006 0.000 1.035 69 E HN 0.097 nan 8.360 nan 0.000 0.408 70 N N 3.356 122.076 118.700 0.034 0.000 2.555 70 N HA 0.164 4.904 4.740 0.000 0.000 0.244 70 N C -0.903 174.625 175.510 0.031 0.000 1.114 70 N CA -0.168 52.898 53.050 0.027 0.000 0.963 70 N CB -0.549 37.954 38.487 0.026 0.000 1.276 70 N HN 0.404 nan 8.380 nan 0.000 0.510 71 I N -1.276 119.311 120.570 0.028 0.000 2.828 71 I HA 0.541 4.711 4.170 0.000 0.000 0.302 71 I C -0.231 175.903 176.117 0.029 0.000 1.101 71 I CA -0.820 60.503 61.300 0.038 0.000 1.031 71 I CB 2.293 40.324 38.000 0.052 0.000 1.231 71 I HN -0.034 nan 8.210 nan 0.000 0.427 72 D N 2.726 123.146 120.400 0.033 0.000 2.379 72 D HA 0.300 4.940 4.640 0.000 0.000 0.218 72 D C 0.527 176.839 176.300 0.020 0.000 1.006 72 D CA 0.671 54.681 54.000 0.016 0.000 0.893 72 D CB 1.145 41.946 40.800 0.002 0.000 1.019 72 D HN 0.681 nan 8.370 nan 0.000 0.503 73 A N 0.470 123.320 122.820 0.049 0.000 2.515 73 A HA 0.686 5.007 4.320 0.000 0.000 0.298 73 A C -1.337 176.286 177.584 0.064 0.000 1.059 73 A CA -0.562 51.514 52.037 0.064 0.000 0.698 73 A CB 1.957 20.996 19.000 0.064 0.000 1.289 73 A HN 0.090 nan 8.150 nan 0.000 0.404 74 I N 0.527 121.084 120.570 -0.022 0.000 2.608 74 I HA 0.707 4.877 4.170 0.000 0.000 0.295 74 I C -1.799 174.164 176.117 -0.255 0.000 1.049 74 I CA -0.969 60.321 61.300 -0.017 0.000 1.063 74 I CB 1.661 39.687 38.000 0.042 0.000 1.248 74 I HN 0.564 nan 8.210 nan 0.000 0.424 75 F N 7.315 127.263 119.950 -0.004 0.000 2.402 75 F HA 0.479 5.006 4.527 0.000 0.000 0.355 75 F C -0.076 175.694 175.800 -0.051 0.000 1.123 75 F CA -0.459 57.504 58.000 -0.062 0.000 1.021 75 F CB 1.194 40.106 39.000 -0.146 0.000 1.160 75 F HN 0.128 nan 8.300 nan 0.000 0.451 76 I N 4.958 125.545 120.570 0.029 0.000 2.287 76 I HA 0.225 4.395 4.170 0.000 0.000 0.290 76 I C -0.206 175.885 176.117 -0.043 0.000 1.069 76 I CA -0.342 60.929 61.300 -0.049 0.000 1.237 76 I CB 0.660 38.561 38.000 -0.164 0.000 1.418 76 I HN 0.346 nan 8.210 nan 0.000 0.481 77 V N 5.358 125.308 119.914 0.061 0.000 2.854 77 V HA 0.420 4.540 4.120 0.000 0.000 0.366 77 V C 0.781 176.968 176.094 0.155 0.000 1.322 77 V CA -0.348 62.031 62.300 0.132 0.000 1.243 77 V CB 0.134 32.065 31.823 0.181 0.000 1.337 77 V HN 0.729 nan 8.190 nan 0.000 0.585 78 A N 0.837 123.753 122.820 0.160 0.000 2.248 78 A HA 0.911 5.231 4.320 0.000 0.000 0.316 78 A C -2.575 175.177 177.584 0.281 0.000 1.101 78 A CA -1.782 50.339 52.037 0.139 0.000 0.875 78 A CB 0.356 19.347 19.000 -0.015 0.000 1.207 78 A HN 0.323 nan 8.150 nan 0.000 0.504 79 P HA 0.081 nan 4.420 nan 0.000 0.267 79 P C 0.827 178.071 177.300 -0.095 0.000 1.201 79 P CA 0.311 63.503 63.100 0.153 0.000 0.775 79 P CB 0.249 32.061 31.700 0.187 0.000 0.854 80 T N 2.625 116.967 114.554 -0.354 0.000 2.665 80 T HA -0.128 4.222 4.350 0.000 0.000 0.268 80 T C -0.906 173.510 174.700 -0.472 0.000 1.035 80 T CA 2.104 63.767 62.100 -0.729 0.000 1.151 80 T CB -1.864 66.794 68.868 -0.350 0.000 0.862 80 T HN 0.533 nan 8.240 nan 0.000 0.438 81 P HA -0.007 nan 4.420 nan 0.000 0.221 81 P C 0.778 177.844 177.300 -0.390 0.000 1.145 81 P CA 0.900 63.778 63.100 -0.371 0.000 0.795 81 P CB -0.257 31.143 31.700 -0.499 0.000 0.775 82 F N -2.617 117.260 119.950 -0.121 0.000 2.664 82 F HA 0.046 4.573 4.527 0.000 0.000 0.296 82 F C 2.354 178.159 175.800 0.009 0.000 1.125 82 F CA 0.487 58.446 58.000 -0.069 0.000 1.444 82 F CB -0.950 37.991 39.000 -0.098 0.000 1.114 82 F HN 0.107 nan 8.300 nan 0.000 0.576 83 H N 0.442 119.545 119.070 0.055 0.000 2.289 83 H HA -0.155 4.401 4.556 0.000 0.000 0.296 83 H C -0.495 174.835 175.328 0.003 0.000 1.091 83 H CA 1.559 57.616 56.048 0.016 0.000 1.274 83 H CB -1.526 28.240 29.762 0.006 0.000 1.364 83 H HN 0.139 nan 8.280 nan 0.000 0.490 84 P HA -0.148 nan 4.420 nan 0.000 0.215 84 P C 0.537 177.873 177.300 0.061 0.000 1.157 84 P CA 1.289 64.419 63.100 0.051 0.000 0.868 84 P CB -0.063 31.644 31.700 0.012 0.000 0.788 88 I N 1.077 121.689 120.570 0.070 0.000 2.208 88 I HA -0.175 3.995 4.170 0.000 0.000 0.245 88 I C 2.175 178.346 176.117 0.090 0.000 1.097 88 I CA 1.820 63.156 61.300 0.061 0.000 1.363 88 I CB -0.259 37.789 38.000 0.080 0.000 1.051 88 I HN 0.277 nan 8.210 nan 0.000 0.413 89 Y N 1.456 121.798 120.300 0.070 0.000 2.181 89 Y HA -0.056 4.494 4.550 0.000 0.000 0.288 89 Y C 1.850 177.771 175.900 0.036 0.000 1.146 89 Y CA 0.710 58.859 58.100 0.081 0.000 1.164 89 Y CB -0.303 38.276 38.460 0.198 0.000 0.982 89 Y HN 0.128 nan 8.280 nan 0.000 0.515 93 A N 0.660 123.327 122.820 -0.255 0.000 2.208 93 A HA 0.530 4.850 4.320 0.000 0.000 0.209 93 A C 1.492 179.006 177.584 -0.117 0.000 1.161 93 A CA 1.542 53.465 52.037 -0.189 0.000 0.782 93 A CB -0.362 18.528 19.000 -0.182 0.000 0.816 93 A HN 0.630 nan 8.150 nan 0.000 0.477 94 G N -2.028 106.688 108.800 -0.140 0.000 2.141 94 G HA2 -0.140 3.820 3.960 0.000 0.000 0.231 94 G HA3 -0.140 3.820 3.960 0.000 0.000 0.231 94 G C -0.180 174.689 174.900 -0.052 0.000 0.984 94 G CA 0.111 45.162 45.100 -0.081 0.000 0.660 94 G HN 0.307 nan 8.290 nan 0.000 0.525 95 L N 1.329 122.518 121.223 -0.056 0.000 2.399 95 L HA 0.442 4.782 4.340 0.000 0.000 0.266 95 L C 0.647 177.529 176.870 0.020 0.000 1.114 95 L CA -0.762 54.073 54.840 -0.009 0.000 0.804 95 L CB 0.707 42.770 42.059 0.007 0.000 1.146 95 L HN 0.176 nan 8.230 nan 0.000 0.451 96 N N 1.381 120.111 118.700 0.050 0.000 2.488 96 N HA 0.277 5.017 4.740 0.000 0.000 0.274 96 N C -1.037 174.595 175.510 0.203 0.000 1.111 96 N CA -0.244 52.880 53.050 0.122 0.000 0.974 96 N CB 1.799 40.314 38.487 0.047 0.000 1.089 96 N HN 0.193 nan 8.380 nan 0.000 0.465 97 V N 3.238 123.282 119.914 0.216 0.000 2.448 97 V HA 0.333 4.453 4.120 0.000 0.000 0.295 97 V C -0.629 175.230 176.094 -0.392 0.000 1.025 97 V CA -0.813 61.492 62.300 0.008 0.000 0.859 97 V CB 1.212 33.123 31.823 0.146 0.000 0.988 97 V HN 0.489 nan 8.190 nan 0.000 0.431 98 F N 5.588 124.922 119.950 -1.025 0.000 2.361 98 F HA 0.620 5.147 4.527 0.000 0.000 0.364 98 F C -0.103 175.255 175.800 -0.737 0.000 1.117 98 F CA -0.433 56.794 58.000 -1.289 0.000 1.071 98 F CB 0.884 38.759 39.000 -1.874 0.000 1.188 98 F HN 0.580 nan 8.300 nan 0.000 0.464 99 C N 7.505 126.182 119.300 -1.039 0.000 2.345 99 C HA 0.477 4.937 4.460 0.000 0.000 0.323 99 C C 0.043 174.532 174.990 -0.835 0.000 1.276 99 C CA -0.578 58.014 59.018 -0.709 0.000 1.543 99 C CB 0.218 27.724 27.740 -0.390 0.000 2.211 99 C HN 0.814 nan 8.230 nan 0.000 0.493 100 E N 2.785 122.650 120.200 -0.559 0.000 2.408 100 E HA 0.127 4.477 4.350 0.000 0.000 0.259 100 E C -0.073 176.384 176.600 -0.239 0.000 1.110 100 E CA 0.222 56.439 56.400 -0.306 0.000 0.929 100 E CB 0.808 30.515 29.700 0.012 0.000 0.971 100 E HN 0.770 nan 8.360 nan 0.000 0.438 101 K N 1.497 121.779 120.400 -0.196 0.000 2.258 101 K HA 0.320 4.640 4.320 0.000 0.000 0.264 101 K C -2.486 174.145 176.600 0.051 0.000 1.007 101 K CA -1.171 54.989 56.287 -0.212 0.000 0.941 101 K CB -0.353 31.835 32.500 -0.519 0.000 0.966 101 K HN 0.049 nan 8.250 nan 0.000 0.480 102 P HA 0.132 nan 4.420 nan 0.000 0.279 102 P C 0.362 177.734 177.300 0.121 0.000 1.282 102 P CA -0.639 62.461 63.100 -0.001 0.000 0.788 102 P CB 0.473 32.183 31.700 0.016 0.000 1.139 103 L N -1.343 119.921 121.223 0.068 0.000 2.083 103 L HA 0.084 4.424 4.340 0.000 0.000 0.209 103 L C 1.452 178.396 176.870 0.124 0.000 1.083 103 L CA 1.828 56.738 54.840 0.117 0.000 0.752 103 L CB -0.875 41.229 42.059 0.074 0.000 0.899 103 L HN 0.646 nan 8.230 nan 0.000 0.433 104 G N -2.348 106.469 108.800 0.029 0.000 2.356 104 G HA2 0.297 4.257 3.960 0.000 0.000 0.281 104 G HA3 0.297 4.257 3.960 0.000 0.000 0.281 104 G C -0.374 174.456 174.900 -0.117 0.000 1.246 104 G CA -0.594 44.472 45.100 -0.058 0.000 0.889 104 G HN -0.106 nan 8.290 nan 0.000 0.486 105 L N -0.798 120.322 121.223 -0.171 0.000 2.678 105 L HA 0.351 4.691 4.340 0.000 0.000 0.211 105 L C 0.416 177.069 176.870 -0.363 0.000 1.043 105 L CA -0.117 54.581 54.840 -0.237 0.000 0.881 105 L CB 0.431 42.368 42.059 -0.203 0.000 1.361 105 L HN 0.449 nan 8.230 nan 0.000 0.484 106 D N 0.187 120.425 120.400 -0.270 0.000 2.351 106 D HA 0.026 4.667 4.640 0.000 0.000 0.251 106 D C 0.670 176.848 176.300 -0.204 0.000 1.137 106 D CA -0.044 53.801 54.000 -0.258 0.000 0.879 106 D CB 1.491 42.212 40.800 -0.132 0.000 1.181 106 D HN -0.086 nan 8.370 nan 0.000 0.448 107 F N 2.813 122.755 119.950 -0.014 0.000 2.171 107 F HA -0.158 4.370 4.527 0.000 0.000 0.300 107 F C 2.187 177.979 175.800 -0.013 0.000 1.090 107 F CA 0.665 58.660 58.000 -0.010 0.000 1.293 107 F CB -0.504 38.492 39.000 -0.007 0.000 1.013 107 F HN 0.381 nan 8.300 nan 0.000 0.486 108 N N 0.318 119.113 118.700 0.159 0.000 2.142 108 N HA -0.140 4.600 4.740 0.000 0.000 0.186 108 N C 1.750 177.286 175.510 0.042 0.000 1.023 108 N CA 1.237 54.337 53.050 0.083 0.000 0.852 108 N CB -0.517 38.005 38.487 0.058 0.000 0.998 108 N HN 0.391 nan 8.380 nan 0.000 0.424 109 E N 0.161 120.370 120.200 0.015 0.000 2.153 109 E HA -0.075 4.275 4.350 0.000 0.000 0.194 109 E C 1.784 178.384 176.600 -0.001 0.000 0.988 109 E CA 0.650 57.046 56.400 -0.005 0.000 0.811 109 E CB 0.137 29.814 29.700 -0.037 0.000 0.746 109 E HN 0.085 nan 8.360 nan 0.000 0.466 110 V N 1.323 121.244 119.914 0.012 0.000 2.379 110 V HA -0.197 3.923 4.120 0.000 0.000 0.245 110 V C 1.574 177.679 176.094 0.018 0.000 1.044 110 V CA 1.761 64.072 62.300 0.018 0.000 1.036 110 V CB -0.314 31.538 31.823 0.048 0.000 0.664 110 V HN 0.142 nan 8.190 nan 0.000 0.453 111 D N -0.173 120.253 120.400 0.044 0.000 2.117 111 D HA -0.106 4.534 4.640 0.000 0.000 0.197 111 D C 1.487 177.789 176.300 0.003 0.000 0.987 111 D CA 0.869 54.885 54.000 0.027 0.000 0.829 111 D CB 0.004 40.828 40.800 0.041 0.000 0.961 111 D HN 0.579 nan 8.370 nan 0.000 0.460 115 K N 0.169 120.541 120.400 -0.047 0.000 2.057 115 K HA 0.008 4.328 4.320 0.000 0.000 0.206 115 K C 1.994 178.583 176.600 -0.017 0.000 1.050 115 K CA 1.559 57.829 56.287 -0.028 0.000 0.935 115 K CB -0.800 31.691 32.500 -0.016 0.000 0.715 115 K HN 0.442 nan 8.250 nan 0.000 0.439 116 V N 1.063 120.974 119.914 -0.004 0.000 2.358 116 V HA -0.178 3.942 4.120 0.000 0.000 0.246 116 V C 2.131 178.300 176.094 0.125 0.000 1.047 116 V CA 1.787 64.129 62.300 0.070 0.000 1.035 116 V CB -0.544 31.312 31.823 0.055 0.000 0.658 116 V HN 0.341 nan 8.190 nan 0.000 0.452 117 I N -0.170 120.382 120.570 -0.030 0.000 2.179 117 I HA -0.268 3.903 4.170 0.000 0.000 0.242 117 I C 2.570 178.695 176.117 0.012 0.000 1.088 117 I CA 1.785 63.044 61.300 -0.069 0.000 1.357 117 I CB -0.400 37.402 38.000 -0.330 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.409 118 K N 0.783 121.172 120.400 -0.017 0.000 2.211 118 K HA -0.153 4.167 4.320 0.000 0.000 0.203 118 K C 2.163 178.748 176.600 -0.025 0.000 1.050 118 K CA 1.613 57.893 56.287 -0.010 0.000 0.945 118 K CB 0.002 32.490 32.500 -0.021 0.000 0.732 118 K HN 0.387 nan 8.250 nan 0.000 0.451 119 S N -0.771 114.896 115.700 -0.055 0.000 2.522 119 S HA -0.065 4.405 4.470 0.000 0.000 0.227 119 S C 0.115 174.507 174.600 -0.347 0.000 0.986 119 S CA 0.168 58.255 58.200 -0.187 0.000 0.929 119 S CB -0.250 62.808 63.200 -0.236 0.000 0.769 119 S HN 0.331 nan 8.310 nan 0.000 0.529 120 H N 1.830 120.891 119.070 -0.015 0.000 2.360 120 H HA 0.363 4.919 4.556 0.000 0.000 0.233 120 H C -2.006 173.328 175.328 0.010 0.000 1.473 120 H CA -1.691 54.355 56.048 -0.004 0.000 1.352 120 H CB 0.989 30.749 29.762 -0.004 0.000 1.493 120 H HN 0.279 nan 8.280 nan 0.000 0.533 121 P HA -0.086 nan 4.420 nan 0.000 0.229 121 P C 0.716 178.056 177.300 0.067 0.000 1.160 121 P CA 0.718 63.855 63.100 0.061 0.000 0.777 121 P CB 0.664 32.381 31.700 0.029 0.000 0.814 122 N N -0.177 118.564 118.700 0.069 0.000 2.459 122 N HA -0.042 4.698 4.740 0.000 0.000 0.181 122 N C 0.680 176.226 175.510 0.061 0.000 1.046 122 N CA 0.675 53.759 53.050 0.056 0.000 0.904 122 N CB -0.078 38.438 38.487 0.048 0.000 0.964 122 N HN 0.432 nan 8.380 nan 0.000 0.444 123 Q N 0.393 120.247 119.800 0.090 0.000 2.256 123 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 123 Q C -0.378 175.691 176.000 0.116 0.000 0.936 123 Q CA -0.587 55.266 55.803 0.084 0.000 0.903 123 Q CB 2.086 30.868 28.738 0.074 0.000 1.263 123 Q HN -0.004 nan 8.270 nan 0.000 0.440 124 I N 2.736 123.374 120.570 0.112 0.000 2.416 124 I HA 0.153 4.323 4.170 0.000 0.000 0.288 124 I C -0.387 175.902 176.117 0.287 0.000 1.051 124 I CA 0.020 61.419 61.300 0.165 0.000 1.375 124 I CB -0.391 37.658 38.000 0.082 0.000 1.407 124 I HN 0.553 nan 8.210 nan 0.000 0.516 125 F N 6.730 126.746 119.950 0.110 0.000 2.467 125 F HA 0.497 5.024 4.527 0.000 0.000 0.336 125 F C -0.132 175.687 175.800 0.033 0.000 1.123 125 F CA -0.442 57.588 58.000 0.050 0.000 0.964 125 F CB 1.281 40.277 39.000 -0.007 0.000 1.136 125 F HN 0.519 nan 8.300 nan 0.000 0.447 126 Q N 4.037 123.297 119.800 -0.901 0.000 2.323 126 Q HA 0.510 4.850 4.340 0.000 0.000 0.271 126 Q C -1.153 174.055 176.000 -1.320 0.000 1.048 126 Q CA -0.672 54.681 55.803 -0.750 0.000 0.792 126 Q CB 2.051 30.676 28.738 -0.188 0.000 1.280 126 Q HN 0.799 nan 8.270 nan 0.000 0.441 127 S N 0.809 115.965 115.700 -0.906 0.000 2.646 127 S HA 0.538 5.008 4.470 0.000 0.000 0.273 127 S C 0.508 174.566 174.600 -0.903 0.000 1.168 127 S CA -0.154 57.521 58.200 -0.875 0.000 1.013 127 S CB 0.986 63.856 63.200 -0.549 0.000 1.098 127 S HN 0.788 nan 8.310 nan 0.000 0.544 128 G N -0.066 108.294 108.800 -0.734 0.000 4.222 128 G HA2 0.442 4.402 3.960 0.000 0.000 0.301 128 G HA3 0.442 4.402 3.960 0.000 0.000 0.301 128 G C -0.397 174.441 174.900 -0.102 0.000 1.171 128 G CA -0.257 44.634 45.100 -0.348 0.000 0.937 128 G HN 0.278 nan 8.290 nan 0.000 0.557 132 R N 0.275 120.672 120.500 -0.172 0.000 2.189 132 R HA 0.015 4.355 4.340 0.000 0.000 0.218 132 R C 0.763 176.917 176.300 -0.244 0.000 1.074 132 R CA 1.246 57.084 56.100 -0.435 0.000 0.991 132 R CB 0.059 29.848 30.300 -0.853 0.000 0.883 132 R HN 0.204 nan 8.270 nan 0.000 0.457 133 Y N 0.227 120.521 120.300 -0.010 0.000 2.478 133 Y HA 0.083 4.633 4.550 0.000 0.000 0.261 133 Y C 0.862 176.850 175.900 0.146 0.000 1.127 133 Y CA -0.457 57.686 58.100 0.072 0.000 1.288 133 Y CB 0.121 38.618 38.460 0.062 0.000 1.084 133 Y HN -0.039 nan 8.280 nan 0.000 0.530 134 D N 1.219 121.823 120.400 0.341 0.000 2.424 134 D HA -0.011 4.629 4.640 0.000 0.000 0.244 134 D C 0.979 177.497 176.300 0.364 0.000 1.134 134 D CA 0.921 55.158 54.000 0.395 0.000 0.881 134 D CB 1.365 42.537 40.800 0.620 0.000 1.191 134 D HN 0.522 nan 8.370 nan 0.000 0.445 135 D N 2.232 122.791 120.400 0.264 0.000 2.117 135 D HA -0.159 4.481 4.640 0.000 0.000 0.197 135 D C 1.954 178.388 176.300 0.225 0.000 0.987 135 D CA 1.715 55.840 54.000 0.208 0.000 0.829 135 D CB -0.193 40.681 40.800 0.123 0.000 0.961 135 D HN 0.427 nan 8.370 nan 0.000 0.460 136 S N -0.598 115.215 115.700 0.189 0.000 2.355 136 S HA -0.027 4.444 4.470 0.000 0.000 0.222 136 S C 2.012 176.720 174.600 0.180 0.000 1.031 136 S CA 1.063 59.331 58.200 0.114 0.000 0.993 136 S CB -0.511 62.666 63.200 -0.039 0.000 0.859 136 S HN 0.699 nan 8.310 nan 0.000 0.453 137 Y N 1.794 122.289 120.300 0.324 0.000 2.181 137 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 137 Y C 2.610 178.751 175.900 0.402 0.000 1.146 137 Y CA 1.075 59.432 58.100 0.428 0.000 1.164 137 Y CB -0.281 38.471 38.460 0.487 0.000 0.982 137 Y HN 0.103 nan 8.280 nan 0.000 0.515 138 R N -1.288 119.504 120.500 0.487 0.000 2.081 138 R HA -0.232 4.108 4.340 0.000 0.000 0.235 138 R C 2.093 178.520 176.300 0.211 0.000 1.131 138 R CA 1.839 58.137 56.100 0.330 0.000 0.960 138 R CB -0.747 29.728 30.300 0.292 0.000 0.856 138 R HN 0.386 nan 8.270 nan 0.000 0.436 139 Y N 1.039 121.412 120.300 0.121 0.000 2.145 139 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 139 Y C 2.246 178.182 175.900 0.060 0.000 1.145 139 Y CA 1.416 59.557 58.100 0.069 0.000 1.148 139 Y CB -0.351 38.144 38.460 0.059 0.000 0.981 139 Y HN 0.058 nan 8.280 nan 0.000 0.507 140 A N 0.036 122.955 122.820 0.166 0.000 1.898 140 A HA -0.196 4.124 4.320 0.000 0.000 0.216 140 A C 2.159 179.797 177.584 0.089 0.000 1.181 140 A CA 1.909 54.026 52.037 0.132 0.000 0.620 140 A CB -0.688 18.473 19.000 0.269 0.000 0.819 140 A HN 0.418 nan 8.150 nan 0.000 0.442 141 K N 0.246 120.615 120.400 -0.053 0.000 2.097 141 K HA -0.123 4.197 4.320 0.000 0.000 0.206 141 K C 2.172 178.542 176.600 -0.382 0.000 1.049 141 K CA 1.956 57.891 56.287 -0.586 0.000 0.933 141 K CB -0.301 31.552 32.500 -1.077 0.000 0.717 141 K HN 0.226 nan 8.250 nan 0.000 0.442 142 K N 0.146 120.400 120.400 -0.243 0.000 2.097 142 K HA 0.057 4.377 4.320 0.000 0.000 0.205 142 K C 2.076 178.551 176.600 -0.208 0.000 1.050 142 K CA 1.358 57.522 56.287 -0.204 0.000 0.938 142 K CB -0.527 31.880 32.500 -0.155 0.000 0.718 142 K HN 0.389 nan 8.250 nan 0.000 0.442 143 I N 0.134 120.557 120.570 -0.245 0.000 2.179 143 I HA -0.238 3.932 4.170 0.000 0.000 0.242 143 I C 2.302 178.352 176.117 -0.111 0.000 1.088 143 I CA 1.385 62.568 61.300 -0.195 0.000 1.357 143 I CB -0.325 37.550 38.000 -0.207 0.000 1.051 143 I HN 0.056 nan 8.210 nan 0.000 0.409 144 V N 0.750 120.612 119.914 -0.086 0.000 2.343 144 V HA -0.303 3.817 4.120 0.000 0.000 0.247 144 V C 1.998 178.031 176.094 -0.102 0.000 1.051 144 V CA 2.016 64.283 62.300 -0.054 0.000 1.036 144 V CB -0.676 31.151 31.823 0.007 0.000 0.654 144 V HN 0.415 nan 8.190 nan 0.000 0.451 145 D N 0.054 120.355 120.400 -0.164 0.000 2.219 145 D HA -0.111 4.529 4.640 0.000 0.000 0.205 145 D C 1.903 178.142 176.300 -0.101 0.000 0.970 145 D CA 0.856 54.765 54.000 -0.151 0.000 0.851 145 D CB -0.342 40.344 40.800 -0.190 0.000 0.943 145 D HN 0.387 nan 8.370 nan 0.000 0.488 146 N N -0.057 118.586 118.700 -0.096 0.000 2.396 146 N HA -0.004 4.736 4.740 0.000 0.000 0.180 146 N C 1.356 176.835 175.510 -0.051 0.000 1.028 146 N CA 1.140 54.147 53.050 -0.071 0.000 0.893 146 N CB 0.229 38.669 38.487 -0.079 0.000 0.967 146 N HN 0.264 nan 8.380 nan 0.000 0.440 147 G N 0.224 108.995 108.800 -0.048 0.000 2.131 147 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 147 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 147 G C 0.237 175.126 174.900 -0.019 0.000 0.990 147 G CA 0.304 45.387 45.100 -0.028 0.000 0.671 147 G HN 0.249 nan 8.290 nan 0.000 0.521 148 D N -0.149 120.235 120.400 -0.027 0.000 2.347 148 D HA 0.107 4.747 4.640 0.000 0.000 0.213 148 D C 2.359 178.660 176.300 0.001 0.000 0.985 148 D CA 1.133 55.120 54.000 -0.021 0.000 0.879 148 D CB 0.073 40.848 40.800 -0.042 0.000 0.919 148 D HN 0.852 nan 8.370 nan 0.000 0.526 149 I N -4.585 115.996 120.570 0.018 0.000 4.050 149 I HA 0.458 4.628 4.170 0.000 0.000 0.327 149 I C 1.019 177.173 176.117 0.061 0.000 1.473 149 I CA -0.276 61.058 61.300 0.056 0.000 1.124 149 I CB 0.558 38.613 38.000 0.091 0.000 1.129 149 I HN -0.059 nan 8.210 nan 0.000 0.428 150 G N 2.447 111.267 108.800 0.034 0.000 2.528 150 G HA2 -0.253 3.707 3.960 0.000 0.000 0.262 150 G HA3 -0.253 3.707 3.960 0.000 0.000 0.262 150 G C -0.386 174.531 174.900 0.028 0.000 1.200 150 G CA 0.018 45.137 45.100 0.030 0.000 0.951 150 G HN 0.473 nan 8.290 nan 0.000 0.566 151 K N 0.032 120.451 120.400 0.031 0.000 2.143 151 K HA 0.567 4.887 4.320 0.000 0.000 0.272 151 K C 0.407 177.027 176.600 0.034 0.000 1.001 151 K CA -0.538 55.764 56.287 0.026 0.000 0.915 151 K CB 1.444 33.956 32.500 0.021 0.000 1.047 151 K HN 0.407 nan 8.250 nan 0.000 0.458 152 I N 3.797 124.383 120.570 0.026 0.000 2.533 152 I HA -0.063 4.107 4.170 0.000 0.000 0.284 152 I C 1.192 177.319 176.117 0.017 0.000 1.109 152 I CA 0.298 61.609 61.300 0.019 0.000 1.412 152 I CB 0.369 38.377 38.000 0.013 0.000 1.396 152 I HN 0.595 nan 8.210 nan 0.000 0.543 153 I N 5.710 126.291 120.570 0.017 0.000 2.947 153 I HA 0.045 4.215 4.170 0.000 0.000 0.263 153 I C 0.236 176.399 176.117 0.077 0.000 1.130 153 I CA 0.421 61.742 61.300 0.035 0.000 1.448 153 I CB 0.259 38.275 38.000 0.027 0.000 1.222 153 I HN 0.539 nan 8.210 nan 0.000 0.453 157 G N 3.399 112.208 108.800 0.015 0.000 2.544 157 G HA2 0.555 4.515 3.960 0.000 0.000 0.313 157 G HA3 0.555 4.515 3.960 0.000 0.000 0.313 157 G C -1.747 173.371 174.900 0.364 0.000 1.316 157 G CA -0.182 44.991 45.100 0.121 0.000 0.944 157 G HN 0.269 nan 8.290 nan 0.000 0.489 158 Y N 0.655 121.000 120.300 0.075 0.000 2.377 158 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 158 Y C 0.645 176.607 175.900 0.103 0.000 1.011 158 Y CA -1.747 56.403 58.100 0.084 0.000 1.093 158 Y CB 2.704 41.218 38.460 0.090 0.000 1.201 158 Y HN 0.675 nan 8.280 nan 0.000 0.455 159 G N 4.455 113.369 108.800 0.190 0.000 2.975 159 G HA2 0.596 4.556 3.960 0.000 0.000 0.299 159 G HA3 0.596 4.556 3.960 0.000 0.000 0.299 159 G C -1.418 173.514 174.900 0.053 0.000 1.587 159 G CA -0.368 44.815 45.100 0.137 0.000 1.052 159 G HN 0.475 nan 8.290 nan 0.000 0.545 160 I N 1.890 122.495 120.570 0.058 0.000 2.447 160 I HA 0.293 4.463 4.170 0.000 0.000 0.287 160 I C -0.896 175.215 176.117 -0.009 0.000 1.023 160 I CA -0.970 60.328 61.300 -0.004 0.000 1.083 160 I CB 2.287 40.281 38.000 -0.011 0.000 1.245 160 I HN 0.187 nan 8.210 nan 0.000 0.434 161 D N 7.591 127.968 120.400 -0.039 0.000 2.344 161 D HA 0.313 4.953 4.640 0.000 0.000 0.244 161 D C -2.291 173.963 176.300 -0.076 0.000 1.134 161 D CA -1.085 52.894 54.000 -0.035 0.000 0.930 161 D CB 0.983 41.757 40.800 -0.043 0.000 1.175 161 D HN 0.207 nan 8.370 nan 0.000 0.437 162 P HA 0.262 nan 4.420 nan 0.000 0.281 162 P C 1.017 178.231 177.300 -0.144 0.000 1.264 162 P CA -0.464 62.557 63.100 -0.132 0.000 0.824 162 P CB 1.124 32.744 31.700 -0.133 0.000 1.092 163 I N 0.574 121.008 120.570 -0.226 0.000 2.248 163 I HA -0.314 3.856 4.170 0.000 0.000 0.248 163 I C 2.367 178.388 176.117 -0.159 0.000 1.107 163 I CA 2.428 63.528 61.300 -0.333 0.000 1.373 163 I CB -0.795 36.934 38.000 -0.452 0.000 1.055 163 I HN 0.408 nan 8.210 nan 0.000 0.418 164 S N 0.398 116.034 115.700 -0.106 0.000 2.465 164 S HA -0.030 4.440 4.470 0.000 0.000 0.241 164 S C 1.249 175.836 174.600 -0.022 0.000 1.000 164 S CA 0.565 58.731 58.200 -0.056 0.000 0.964 164 S CB -1.100 62.069 63.200 -0.052 0.000 0.763 164 S HN 0.425 nan 8.310 nan 0.000 0.512 168 S N 0.980 116.740 115.700 0.100 0.000 2.406 168 S HA -0.080 4.390 4.470 0.000 0.000 0.228 168 S C 1.824 176.525 174.600 0.170 0.000 1.020 168 S CA 0.856 59.116 58.200 0.101 0.000 0.965 168 S CB -0.375 62.870 63.200 0.075 0.000 0.798 168 S HN 0.305 nan 8.310 nan 0.000 0.488 169 F N 3.253 123.264 119.950 0.101 0.000 2.146 169 F HA -0.034 4.493 4.527 0.000 0.000 0.298 169 F C 2.269 178.187 175.800 0.196 0.000 1.096 169 F CA 1.796 59.902 58.000 0.176 0.000 1.275 169 F CB -1.136 37.942 39.000 0.129 0.000 1.008 169 F HN 0.140 nan 8.300 nan 0.000 0.480 170 T N 0.922 115.395 114.554 -0.136 0.000 2.684 170 T HA -0.263 4.087 4.350 0.000 0.000 0.267 170 T C 2.010 176.570 174.700 -0.233 0.000 1.036 170 T CA 1.927 63.870 62.100 -0.262 0.000 1.148 170 T CB -0.391 68.461 68.868 -0.027 0.000 0.863 170 T HN 0.264 nan 8.240 nan 0.000 0.436 171 K N 0.050 120.396 120.400 -0.089 0.000 2.032 171 K HA -0.135 4.185 4.320 0.000 0.000 0.209 171 K C 2.099 178.665 176.600 -0.058 0.000 1.048 171 K CA 1.483 57.738 56.287 -0.054 0.000 0.927 171 K CB -0.361 32.141 32.500 0.003 0.000 0.712 171 K HN 0.331 nan 8.250 nan 0.000 0.441 172 F N 0.927 120.771 119.950 -0.176 0.000 2.161 172 F HA -0.181 4.346 4.527 0.000 0.000 0.300 172 F C 1.807 177.469 175.800 -0.230 0.000 1.089 172 F CA 1.698 59.605 58.000 -0.154 0.000 1.282 172 F CB -0.309 38.644 39.000 -0.079 0.000 1.010 172 F HN 0.069 nan 8.300 nan 0.000 0.485 173 A N -1.193 121.264 122.820 -0.604 0.000 2.030 173 A HA 0.040 4.360 4.320 0.000 0.000 0.215 173 A C 2.082 179.418 177.584 -0.414 0.000 1.164 173 A CA 1.320 52.957 52.037 -0.667 0.000 0.697 173 A CB -1.061 17.419 19.000 -0.866 0.000 0.827 173 A HN 0.389 nan 8.150 nan 0.000 0.457 174 T N 0.110 114.474 114.554 -0.317 0.000 2.812 174 T HA -0.078 4.272 4.350 0.000 0.000 0.264 174 T C 1.650 176.251 174.700 -0.165 0.000 1.042 174 T CA 1.595 63.575 62.100 -0.201 0.000 1.140 174 T CB -0.128 68.653 68.868 -0.145 0.000 0.870 174 T HN 0.621 nan 8.240 nan 0.000 0.445 175 E N 0.505 120.605 120.200 -0.165 0.000 2.299 175 E HA 0.324 4.674 4.350 0.000 0.000 0.193 175 E C 0.478 177.013 176.600 -0.109 0.000 0.998 175 E CA 0.167 56.503 56.400 -0.107 0.000 0.851 175 E CB 0.273 29.932 29.700 -0.068 0.000 0.795 175 E HN 0.377 nan 8.360 nan 0.000 0.492 176 A N 1.019 123.716 122.820 -0.206 0.000 2.589 176 A HA 0.223 4.543 4.320 0.000 0.000 0.296 176 A C -1.639 175.757 177.584 -0.314 0.000 1.062 176 A CA -0.864 51.053 52.037 -0.200 0.000 0.686 176 A CB 1.404 20.334 19.000 -0.116 0.000 1.282 176 A HN -0.059 nan 8.150 nan 0.000 0.404 177 D N 1.419 121.671 120.400 -0.245 0.000 2.434 177 D HA 0.242 4.882 4.640 0.000 0.000 0.252 177 D C 1.488 177.632 176.300 -0.260 0.000 1.185 177 D CA 1.083 54.944 54.000 -0.230 0.000 0.886 177 D CB 0.960 41.656 40.800 -0.174 0.000 1.148 177 D HN 0.529 nan 8.370 nan 0.000 0.483 178 S N 2.424 117.973 115.700 -0.251 0.000 2.501 178 S HA 0.190 4.660 4.470 0.000 0.000 0.220 178 S C 1.650 176.240 174.600 -0.017 0.000 0.997 178 S CA 0.458 58.563 58.200 -0.158 0.000 0.919 178 S CB 0.252 63.422 63.200 -0.049 0.000 0.778 178 S HN 0.821 nan 8.310 nan 0.000 0.523 179 G N 0.358 109.142 108.800 -0.028 0.000 2.176 179 G HA2 0.268 4.228 3.960 0.000 0.000 0.232 179 G HA3 0.268 4.228 3.960 0.000 0.000 0.232 179 G C 0.911 175.861 174.900 0.085 0.000 0.986 179 G CA 0.004 45.109 45.100 0.008 0.000 0.643 179 G HN 1.908 nan 8.290 nan 0.000 0.522 180 G N -1.358 107.512 108.800 0.117 0.000 2.712 180 G HA2 0.151 4.111 3.960 0.000 0.000 0.683 180 G HA3 0.151 4.111 3.960 0.000 0.000 0.683 180 G C 0.668 175.662 174.900 0.157 0.000 1.320 180 G CA 0.161 45.367 45.100 0.176 0.000 0.847 180 G HN 1.432 nan 8.290 nan 0.000 0.553 181 I N -0.170 120.453 120.570 0.089 0.000 2.194 181 I HA -0.043 4.127 4.170 0.000 0.000 0.246 181 I C 2.526 178.571 176.117 -0.120 0.000 1.093 181 I CA 2.528 63.776 61.300 -0.087 0.000 1.355 181 I CB -0.361 37.488 38.000 -0.252 0.000 1.046 181 I HN 0.514 nan 8.210 nan 0.000 0.413 182 F N -0.532 119.458 119.950 0.067 0.000 2.146 182 F HA -0.139 4.388 4.527 0.000 0.000 0.298 182 F C 2.434 178.272 175.800 0.064 0.000 1.096 182 F CA 1.451 59.480 58.000 0.049 0.000 1.275 182 F CB -1.154 37.862 39.000 0.027 0.000 1.008 182 F HN -0.120 nan 8.300 nan 0.000 0.480 183 V N -0.774 119.291 119.914 0.251 0.000 2.453 183 V HA -0.186 3.934 4.120 0.000 0.000 0.247 183 V C 0.837 177.016 176.094 0.141 0.000 1.048 183 V CA 1.306 63.705 62.300 0.165 0.000 1.049 183 V CB -0.519 31.375 31.823 0.118 0.000 0.672 183 V HN 0.180 nan 8.190 nan 0.000 0.457 187 I N 1.631 122.285 120.570 0.140 0.000 2.361 187 I HA -0.260 3.910 4.170 0.000 0.000 0.251 187 I C 1.919 178.024 176.117 -0.020 0.000 1.133 187 I CA 1.501 62.848 61.300 0.077 0.000 1.413 187 I CB 0.018 38.076 38.000 0.096 0.000 1.073 187 I HN 0.312 nan 8.210 nan 0.000 0.424 188 H N 0.439 119.549 119.070 0.068 0.000 2.321 188 H HA -0.163 4.393 4.556 0.000 0.000 0.300 188 H C 1.661 176.900 175.328 -0.148 0.000 1.087 188 H CA 1.820 57.832 56.048 -0.059 0.000 1.319 188 H CB -0.309 29.430 29.762 -0.037 0.000 1.379 188 H HN 0.451 nan 8.280 nan 0.000 0.501 189 D N 0.738 121.191 120.400 0.088 0.000 2.144 189 D HA -0.094 4.546 4.640 0.000 0.000 0.199 189 D C 2.322 178.620 176.300 -0.003 0.000 0.984 189 D CA 0.572 54.598 54.000 0.044 0.000 0.834 189 D CB -0.086 40.768 40.800 0.089 0.000 0.955 189 D HN 0.353 nan 8.370 nan 0.000 0.465 190 I N 1.121 121.683 120.570 -0.012 0.000 2.208 190 I HA -0.271 3.899 4.170 0.000 0.000 0.245 190 I C 2.227 178.290 176.117 -0.089 0.000 1.097 190 I CA 1.220 62.502 61.300 -0.030 0.000 1.363 190 I CB -0.155 37.843 38.000 -0.004 0.000 1.051 190 I HN -0.109 nan 8.210 nan 0.000 0.413 191 D N 0.902 121.154 120.400 -0.246 0.000 2.117 191 D HA -0.150 4.490 4.640 0.000 0.000 0.198 191 D C 2.237 178.478 176.300 -0.099 0.000 0.982 191 D CA 1.212 54.991 54.000 -0.368 0.000 0.828 191 D CB -0.015 40.144 40.800 -1.068 0.000 0.967 191 D HN 0.219 nan 8.370 nan 0.000 0.464 192 L N 0.083 121.296 121.223 -0.016 0.000 2.046 192 L HA -0.141 4.199 4.340 0.000 0.000 0.208 192 L C 2.534 179.618 176.870 0.358 0.000 1.077 192 L CA 0.833 55.844 54.840 0.284 0.000 0.747 192 L CB -0.419 41.752 42.059 0.186 0.000 0.896 192 L HN 0.179 nan 8.230 nan 0.000 0.432 193 I N -0.703 119.944 120.570 0.128 0.000 2.226 193 I HA -0.280 3.890 4.170 0.000 0.000 0.245 193 I C 2.754 178.950 176.117 0.132 0.000 1.100 193 I CA 1.244 62.594 61.300 0.083 0.000 1.374 193 I CB -0.344 37.653 38.000 -0.005 0.000 1.057 193 I HN 0.178 nan 8.210 nan 0.000 0.413 194 R N -0.453 120.116 120.500 0.114 0.000 2.096 194 R HA -0.217 4.123 4.340 0.000 0.000 0.235 194 R C 2.140 178.558 176.300 0.196 0.000 1.127 194 R CA 1.725 57.892 56.100 0.112 0.000 0.968 194 R CB -0.450 29.887 30.300 0.061 0.000 0.861 194 R HN 0.422 nan 8.270 nan 0.000 0.440 195 W N 0.751 122.069 121.300 0.030 0.000 2.379 195 W HA -0.110 4.550 4.660 0.000 0.000 0.307 195 W C 1.616 178.133 176.519 -0.004 0.000 1.200 195 W CA 1.062 58.406 57.345 -0.003 0.000 1.297 195 W CB -0.632 28.813 29.460 -0.025 0.000 1.140 195 W HN -0.084 nan 8.180 nan 0.000 0.507 196 F N 0.439 120.351 119.950 -0.064 0.000 2.186 196 F HA -0.152 4.375 4.527 0.000 0.000 0.299 196 F C 2.766 178.480 175.800 -0.142 0.000 1.090 196 F CA 2.510 60.382 58.000 -0.214 0.000 1.307 196 F CB -1.026 37.900 39.000 -0.124 0.000 1.019 196 F HN -0.076 nan 8.300 nan 0.000 0.489 197 T N -4.134 110.488 114.554 0.113 0.000 3.031 197 T HA 0.303 4.653 4.350 0.000 0.000 0.254 197 T C 1.857 176.569 174.700 0.021 0.000 1.060 197 T CA 0.614 62.744 62.100 0.050 0.000 1.135 197 T CB -0.158 68.737 68.868 0.045 0.000 0.896 197 T HN 0.393 nan 8.240 nan 0.000 0.472 198 G N 0.409 109.229 108.800 0.033 0.000 2.153 198 G HA2 0.071 4.031 3.960 0.000 0.000 0.252 198 G HA3 0.071 4.031 3.960 0.000 0.000 0.252 198 G C 0.027 174.946 174.900 0.031 0.000 0.994 198 G CA 0.754 45.872 45.100 0.031 0.000 0.698 198 G HN 1.180 nan 8.290 nan 0.000 0.521 199 Q N -0.695 119.125 119.800 0.034 0.000 2.416 199 Q HA 0.736 5.076 4.340 0.000 0.000 0.279 199 Q C -0.719 175.297 176.000 0.027 0.000 1.101 199 Q CA -0.298 55.520 55.803 0.025 0.000 0.830 199 Q CB 1.266 30.015 28.738 0.019 0.000 1.402 199 Q HN 0.278 nan 8.270 nan 0.000 0.445 200 D N 1.038 121.450 120.400 0.019 0.000 2.248 200 D HA 0.545 5.185 4.640 0.000 0.000 0.246 200 D C -2.470 173.835 176.300 0.009 0.000 1.027 200 D CA -1.510 52.500 54.000 0.015 0.000 0.853 200 D CB 1.839 42.647 40.800 0.012 0.000 1.243 200 D HN 0.315 nan 8.370 nan 0.000 0.462 201 P HA 0.031 nan 4.420 nan 0.000 0.271 201 P C 0.813 178.112 177.300 -0.001 0.000 1.216 201 P CA -0.292 62.809 63.100 0.002 0.000 0.771 201 P CB 0.873 32.573 31.700 -0.000 0.000 0.864 202 V N -0.103 119.810 119.914 -0.001 0.000 3.604 202 V HA 0.303 4.423 4.120 0.000 0.000 0.277 202 V C 0.336 176.426 176.094 -0.006 0.000 1.399 202 V CA 0.492 62.789 62.300 -0.005 0.000 1.034 202 V CB -0.397 31.423 31.823 -0.004 0.000 0.824 202 V HN 0.469 nan 8.190 nan 0.000 0.439 203 Q N 0.182 119.980 119.800 -0.002 0.000 2.320 203 Q HA 0.762 5.102 4.340 0.000 0.000 0.272 203 Q C -1.583 174.422 176.000 0.009 0.000 1.023 203 Q CA -0.025 55.779 55.803 0.001 0.000 0.855 203 Q CB 2.458 31.198 28.738 0.003 0.000 1.367 203 Q HN 0.593 nan 8.270 nan 0.000 0.406 204 A N 2.573 125.399 122.820 0.010 0.000 2.393 204 A HA 0.648 4.968 4.320 0.000 0.000 0.306 204 A C -2.272 175.358 177.584 0.077 0.000 1.050 204 A CA -0.381 51.661 52.037 0.008 0.000 0.724 204 A CB 1.226 20.188 19.000 -0.064 0.000 1.248 204 A HN 0.633 nan 8.150 nan 0.000 0.424 205 Y N 1.580 121.839 120.300 -0.067 0.000 2.326 205 Y HA 0.608 5.158 4.550 0.000 0.000 0.331 205 Y C 0.194 176.049 175.900 -0.075 0.000 0.962 205 Y CA -0.984 57.081 58.100 -0.058 0.000 1.167 205 Y CB 1.466 39.912 38.460 -0.023 0.000 1.148 205 Y HN 0.851 nan 8.280 nan 0.000 0.463 206 G N 6.413 114.982 108.800 -0.385 0.000 2.461 206 G HA2 0.651 4.611 3.960 0.000 0.000 0.323 206 G HA3 0.651 4.611 3.960 0.000 0.000 0.323 206 G C -1.918 172.723 174.900 -0.432 0.000 1.229 206 G CA -0.818 44.038 45.100 -0.408 0.000 0.941 206 G HN 0.648 nan 8.290 nan 0.000 0.477 207 L N 1.324 122.400 121.223 -0.244 0.000 2.401 207 L HA 0.665 5.005 4.340 0.000 0.000 0.266 207 L C 0.338 177.155 176.870 -0.089 0.000 0.991 207 L CA -0.895 53.816 54.840 -0.214 0.000 0.818 207 L CB 2.865 44.765 42.059 -0.266 0.000 1.321 207 L HN 0.756 nan 8.230 nan 0.000 0.413 208 T N -1.529 112.914 114.554 -0.184 0.000 2.926 208 T HA 0.767 5.117 4.350 0.000 0.000 0.289 208 T C -0.546 174.076 174.700 -0.130 0.000 1.054 208 T CA -0.894 61.051 62.100 -0.258 0.000 1.015 208 T CB 2.093 70.531 68.868 -0.717 0.000 1.167 208 T HN 0.493 nan 8.240 nan 0.000 0.526 209 S N -0.215 115.470 115.700 -0.025 0.000 2.535 209 S HA 0.499 4.969 4.470 0.000 0.000 0.272 209 S C -1.292 173.373 174.600 0.108 0.000 1.149 209 S CA -0.753 57.471 58.200 0.039 0.000 0.888 209 S CB 1.256 64.447 63.200 -0.016 0.000 1.110 209 S HN 0.695 nan 8.310 nan 0.000 0.463 210 N N 3.228 121.981 118.700 0.089 0.000 2.377 210 N HA 0.335 5.075 4.740 0.000 0.000 0.259 210 N C 0.956 176.459 175.510 -0.013 0.000 1.332 210 N CA -0.037 53.040 53.050 0.045 0.000 0.877 210 N CB 0.209 38.732 38.487 0.060 0.000 1.299 210 N HN 0.630 nan 8.380 nan 0.000 0.501 211 I N 0.280 120.835 120.570 -0.024 0.000 2.252 211 I HA -0.175 3.995 4.170 0.000 0.000 0.245 211 I C 2.211 178.268 176.117 -0.099 0.000 1.102 211 I CA 1.110 62.383 61.300 -0.044 0.000 1.385 211 I CB 0.070 38.052 38.000 -0.030 0.000 1.064 211 I HN 0.095 nan 8.210 nan 0.000 0.414 212 A N 0.328 123.054 122.820 -0.157 0.000 1.970 212 A HA 0.353 4.673 4.320 0.000 0.000 0.216 212 A C 1.383 178.664 177.584 -0.505 0.000 1.170 212 A CA 1.166 52.994 52.037 -0.348 0.000 0.645 212 A CB -0.172 18.610 19.000 -0.364 0.000 0.816 212 A HN 0.361 nan 8.150 nan 0.000 0.447 213 A N -0.705 121.954 122.820 -0.268 0.000 3.127 213 A HA 0.611 4.931 4.320 0.000 0.000 0.319 213 A C -2.131 175.416 177.584 -0.061 0.000 1.104 213 A CA -0.865 51.079 52.037 -0.155 0.000 0.802 213 A CB 0.496 19.452 19.000 -0.073 0.000 1.193 213 A HN 0.066 nan 8.150 nan 0.000 0.479 214 P HA -0.201 nan 4.420 nan 0.000 0.222 214 P C 1.647 178.933 177.300 -0.023 0.000 1.147 214 P CA 1.094 64.177 63.100 -0.029 0.000 0.790 214 P CB 0.247 31.933 31.700 -0.024 0.000 0.780 215 Q N -0.144 119.648 119.800 -0.013 0.000 2.436 215 Q HA -0.079 4.261 4.340 0.000 0.000 0.209 215 Q C 1.755 177.749 176.000 -0.011 0.000 0.965 215 Q CA 1.124 56.922 55.803 -0.007 0.000 0.910 215 Q CB -1.217 27.526 28.738 0.009 0.000 0.980 215 Q HN 0.315 nan 8.270 nan 0.000 0.491 216 L N 0.645 121.865 121.223 -0.005 0.000 2.275 216 L HA -0.027 4.313 4.340 0.000 0.000 0.215 216 L C 2.516 179.327 176.870 -0.098 0.000 1.119 216 L CA 0.696 55.531 54.840 -0.007 0.000 0.790 216 L CB -0.480 41.603 42.059 0.040 0.000 0.919 216 L HN 0.260 nan 8.230 nan 0.000 0.443 217 A N -0.098 122.653 122.820 -0.114 0.000 1.972 217 A HA -0.214 4.106 4.320 0.000 0.000 0.219 217 A C 1.830 179.339 177.584 -0.126 0.000 1.169 217 A CA 1.674 53.613 52.037 -0.164 0.000 0.635 217 A CB -0.356 18.583 19.000 -0.102 0.000 0.810 217 A HN 0.345 nan 8.150 nan 0.000 0.446 218 D N 0.258 120.610 120.400 -0.081 0.000 2.182 218 D HA -0.149 4.491 4.640 0.000 0.000 0.201 218 D C 1.546 177.800 176.300 -0.076 0.000 0.986 218 D CA 1.728 55.689 54.000 -0.064 0.000 0.847 218 D CB -0.310 40.464 40.800 -0.044 0.000 0.942 218 D HN 0.779 nan 8.370 nan 0.000 0.467 219 I N -4.246 116.270 120.570 -0.091 0.000 3.914 219 I HA 0.428 4.598 4.170 0.000 0.000 0.333 219 I C 0.979 177.020 176.117 -0.127 0.000 1.449 219 I CA -0.042 61.198 61.300 -0.100 0.000 1.135 219 I CB 0.294 38.234 38.000 -0.100 0.000 1.073 219 I HN -0.073 nan 8.210 nan 0.000 0.401 220 G N 1.134 109.834 108.800 -0.166 0.000 2.198 220 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 220 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 220 G C -0.164 174.546 174.900 -0.316 0.000 1.025 220 G CA 0.112 45.076 45.100 -0.228 0.000 0.769 220 G HN 0.552 nan 8.290 nan 0.000 0.507 221 E N -1.037 118.970 120.200 -0.322 0.000 2.221 221 E HA 0.696 5.046 4.350 0.000 0.000 0.268 221 E C -0.525 175.800 176.600 -0.458 0.000 0.933 221 E CA -0.698 55.557 56.400 -0.242 0.000 0.809 221 E CB 1.185 30.929 29.700 0.073 0.000 1.190 221 E HN 0.112 nan 8.360 nan 0.000 0.406 222 F N 1.199 121.166 119.950 0.028 0.000 2.458 222 F HA 0.173 4.700 4.527 0.000 0.000 0.336 222 F C 1.708 177.465 175.800 -0.072 0.000 1.114 222 F CA -0.650 57.333 58.000 -0.028 0.000 0.987 222 F CB 1.280 40.245 39.000 -0.058 0.000 1.130 222 F HN 0.402 nan 8.300 nan 0.000 0.458 223 E N 1.312 121.560 120.200 0.081 0.000 2.051 223 E HA -0.112 4.238 4.350 0.000 0.000 0.192 223 E C -0.077 176.481 176.600 -0.071 0.000 0.991 223 E CA 1.225 57.612 56.400 -0.022 0.000 0.799 223 E CB 0.250 29.928 29.700 -0.037 0.000 0.748 223 E HN 0.597 nan 8.360 nan 0.000 0.449 224 T N -0.767 113.751 114.554 -0.059 0.000 2.876 224 T HA 0.634 4.984 4.350 0.000 0.000 0.289 224 T C -0.525 174.043 174.700 -0.221 0.000 1.014 224 T CA -0.237 61.782 62.100 -0.136 0.000 0.986 224 T CB 1.757 70.560 68.868 -0.108 0.000 1.021 224 T HN 0.148 nan 8.240 nan 0.000 0.458 225 G N 1.427 110.000 108.800 -0.377 0.000 2.702 225 G HA2 0.587 4.547 3.960 0.000 0.000 0.295 225 G HA3 0.587 4.547 3.960 0.000 0.000 0.295 225 G C -1.171 173.562 174.900 -0.279 0.000 1.446 225 G CA -0.399 44.309 45.100 -0.654 0.000 0.983 225 G HN 0.678 nan 8.290 nan 0.000 0.520 226 V N 1.375 121.292 119.914 0.004 0.000 2.417 226 V HA 0.822 4.942 4.120 0.000 0.000 0.291 226 V C 0.266 176.477 176.094 0.195 0.000 1.024 226 V CA -0.650 61.707 62.300 0.094 0.000 0.861 226 V CB 1.286 33.112 31.823 0.006 0.000 0.985 226 V HN 1.090 nan 8.190 nan 0.000 0.436 227 A N 4.228 127.170 122.820 0.204 0.000 2.393 227 A HA 0.767 5.087 4.320 0.000 0.000 0.306 227 A C -0.823 176.811 177.584 0.083 0.000 1.050 227 A CA -0.633 51.449 52.037 0.075 0.000 0.724 227 A CB 1.732 20.732 19.000 -0.001 0.000 1.248 227 A HN 0.765 nan 8.150 nan 0.000 0.424 228 Q N 1.914 121.769 119.800 0.092 0.000 2.307 228 Q HA 0.710 5.050 4.340 0.000 0.000 0.262 228 Q C -1.670 174.391 176.000 0.101 0.000 0.961 228 Q CA -0.440 55.444 55.803 0.136 0.000 0.882 228 Q CB 1.052 29.911 28.738 0.202 0.000 1.264 228 Q HN 0.735 nan 8.270 nan 0.000 0.446 229 L N 2.993 124.260 121.223 0.072 0.000 2.342 229 L HA 0.624 4.964 4.340 0.000 0.000 0.271 229 L C -0.260 176.635 176.870 0.042 0.000 1.008 229 L CA -0.806 54.058 54.840 0.041 0.000 0.818 229 L CB 1.887 43.954 42.059 0.013 0.000 1.296 229 L HN 0.564 nan 8.230 nan 0.000 0.427 233 D N 1.320 121.725 120.400 0.008 0.000 2.433 233 D HA 0.469 5.109 4.640 0.000 0.000 0.211 233 D C 1.468 177.773 176.300 0.010 0.000 1.114 233 D CA 0.802 54.807 54.000 0.008 0.000 0.837 233 D CB 0.193 40.998 40.800 0.009 0.000 0.984 233 D HN 1.012 nan 8.370 nan 0.000 0.505 234 G N 0.034 108.840 108.800 0.011 0.000 2.218 234 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 234 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 234 G C 0.186 175.099 174.900 0.022 0.000 0.994 234 G CA -0.005 45.104 45.100 0.014 0.000 0.637 234 G HN 0.329 nan 8.290 nan 0.000 0.505 235 V N 1.934 121.859 119.914 0.020 0.000 2.763 235 V HA 0.431 4.551 4.120 0.000 0.000 0.306 235 V C 0.995 177.109 176.094 0.033 0.000 1.059 235 V CA 0.548 62.861 62.300 0.023 0.000 1.138 235 V CB 1.177 33.003 31.823 0.005 0.000 0.940 235 V HN 0.351 nan 8.190 nan 0.000 0.489 236 I N 2.900 123.512 120.570 0.070 0.000 2.693 236 I HA 0.834 5.004 4.170 0.000 0.000 0.303 236 I C 0.095 176.241 176.117 0.049 0.000 1.025 236 I CA -0.495 60.874 61.300 0.116 0.000 1.086 236 I CB 1.986 40.106 38.000 0.200 0.000 1.268 236 I HN 0.724 nan 8.210 nan 0.000 0.440 237 A N 2.517 125.351 122.820 0.023 0.000 2.549 237 A HA 0.843 5.163 4.320 0.000 0.000 0.297 237 A C -0.948 176.642 177.584 0.011 0.000 1.061 237 A CA -0.501 51.440 52.037 -0.160 0.000 0.690 237 A CB 1.795 20.712 19.000 -0.139 0.000 1.287 237 A HN 0.579 nan 8.150 nan 0.000 0.402 238 T N 1.889 116.420 114.554 -0.038 0.000 2.841 238 T HA 0.642 4.992 4.350 0.000 0.000 0.283 238 T C -0.723 174.036 174.700 0.098 0.000 1.000 238 T CA -0.212 61.959 62.100 0.119 0.000 0.977 238 T CB 0.761 69.786 68.868 0.262 0.000 0.979 238 T HN 0.478 nan 8.240 nan 0.000 0.446 239 L N 3.737 125.041 121.223 0.134 0.000 2.362 239 L HA 0.671 5.011 4.340 0.000 0.000 0.275 239 L C -0.742 176.219 176.870 0.152 0.000 0.998 239 L CA -0.900 54.034 54.840 0.156 0.000 0.820 239 L CB 1.731 43.887 42.059 0.163 0.000 1.270 239 L HN 0.501 nan 8.230 nan 0.000 0.415 240 I N 2.049 122.685 120.570 0.110 0.000 2.447 240 I HA 0.509 4.679 4.170 0.000 0.000 0.287 240 I C 0.130 176.199 176.117 -0.080 0.000 1.023 240 I CA -0.418 60.845 61.300 -0.062 0.000 1.083 240 I CB 2.102 39.903 38.000 -0.332 0.000 1.245 240 I HN 0.664 nan 8.210 nan 0.000 0.434 241 G N 3.522 112.243 108.800 -0.130 0.000 2.416 241 G HA2 0.791 4.751 3.960 0.000 0.000 0.329 241 G HA3 0.791 4.751 3.960 0.000 0.000 0.329 241 G C -0.582 174.211 174.900 -0.178 0.000 1.173 241 G CA -0.650 44.369 45.100 -0.134 0.000 0.929 241 G HN 0.811 nan 8.290 nan 0.000 0.475 242 G N 0.145 108.859 108.800 -0.143 0.000 2.682 242 G HA2 0.599 4.560 3.960 0.000 0.000 0.290 242 G HA3 0.599 4.560 3.960 0.000 0.000 0.290 242 G C -0.254 174.565 174.900 -0.136 0.000 1.425 242 G CA -0.758 44.260 45.100 -0.136 0.000 0.807 242 G HN 0.539 nan 8.290 nan 0.000 0.482 243 R N -0.759 119.674 120.500 -0.111 0.000 2.527 243 R HA 0.201 4.541 4.340 0.000 0.000 0.402 243 R C -0.128 176.165 176.300 -0.011 0.000 0.933 243 R CA -0.356 55.663 56.100 -0.134 0.000 1.171 243 R CB 0.799 30.911 30.300 -0.312 0.000 1.612 243 R HN 0.561 nan 8.270 nan 0.000 0.546 244 H N 0.503 119.524 119.070 -0.081 0.000 2.777 244 H HA 0.371 4.927 4.556 0.000 0.000 0.244 244 H C -0.540 174.775 175.328 -0.021 0.000 1.185 244 H CA -0.114 55.908 56.048 -0.044 0.000 0.945 244 H CB 0.939 30.681 29.762 -0.033 0.000 1.994 244 H HN 0.157 nan 8.280 nan 0.000 0.638 245 A N 0.400 123.209 122.820 -0.018 0.000 2.462 245 A HA 0.437 4.757 4.320 0.000 0.000 0.243 245 A C 1.293 178.844 177.584 -0.056 0.000 1.076 245 A CA 0.599 52.636 52.037 -0.001 0.000 0.773 245 A CB 0.380 19.337 19.000 -0.072 0.000 1.010 245 A HN 0.522 nan 8.150 nan 0.000 0.493 246 A N 1.094 123.946 122.820 0.054 0.000 1.984 246 A HA 0.052 4.372 4.320 0.000 0.000 0.214 246 A C 1.755 179.362 177.584 0.037 0.000 1.173 246 A CA 1.201 53.253 52.037 0.026 0.000 0.673 246 A CB -0.639 18.398 19.000 0.062 0.000 0.830 246 A HN 1.045 nan 8.150 nan 0.000 0.453 247 H N -1.298 117.760 119.070 -0.019 0.000 2.436 247 H HA 0.367 4.923 4.556 0.000 0.000 0.294 247 H C 0.922 176.239 175.328 -0.019 0.000 1.048 247 H CA 1.467 57.502 56.048 -0.021 0.000 1.353 247 H CB -0.311 29.439 29.762 -0.019 0.000 1.414 247 H HN 0.539 nan 8.280 nan 0.000 0.536 248 G N 0.372 108.850 108.800 -0.537 0.000 2.368 248 G HA2 -0.073 3.887 3.960 0.000 0.000 0.269 248 G HA3 -0.073 3.887 3.960 0.000 0.000 0.269 248 G C -1.574 173.095 174.900 -0.386 0.000 1.291 248 G CA -0.423 44.470 45.100 -0.345 0.000 0.903 248 G HN 0.419 nan 8.290 nan 0.000 0.483 249 N N 0.720 119.308 118.700 -0.188 0.000 2.401 249 N HA 0.304 5.044 4.740 0.000 0.000 0.255 249 N C -0.465 175.020 175.510 -0.040 0.000 1.110 249 N CA -0.048 52.953 53.050 -0.081 0.000 0.949 249 N CB 1.035 39.531 38.487 0.013 0.000 1.110 249 N HN 0.492 nan 8.380 nan 0.000 0.490 250 Q N 3.559 123.364 119.800 0.007 0.000 2.360 250 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 250 Q C -1.522 174.598 176.000 0.199 0.000 0.975 250 Q CA -0.479 55.424 55.803 0.167 0.000 0.912 250 Q CB 1.024 29.943 28.738 0.302 0.000 1.212 250 Q HN 0.321 nan 8.270 nan 0.000 0.452 251 V N 5.035 125.071 119.914 0.203 0.000 2.380 251 V HA 0.450 4.570 4.120 0.000 0.000 0.286 251 V C -0.680 175.564 176.094 0.251 0.000 1.015 251 V CA -0.663 61.797 62.300 0.268 0.000 0.834 251 V CB 1.430 33.468 31.823 0.359 0.000 1.009 251 V HN 0.810 nan 8.190 nan 0.000 0.428 252 E N 3.965 124.310 120.200 0.241 0.000 2.272 252 E HA 0.676 5.026 4.350 0.000 0.000 0.269 252 E C -2.044 174.612 176.600 0.093 0.000 0.877 252 E CA -0.873 55.594 56.400 0.112 0.000 0.755 252 E CB 2.668 32.374 29.700 0.010 0.000 1.192 252 E HN 0.515 nan 8.360 nan 0.000 0.422 253 L N 3.693 124.936 121.223 0.034 0.000 2.406 253 L HA 0.426 4.766 4.340 0.000 0.000 0.272 253 L C -1.194 175.602 176.870 -0.124 0.000 0.980 253 L CA -0.275 54.557 54.840 -0.014 0.000 0.831 253 L CB 1.761 43.894 42.059 0.124 0.000 1.253 253 L HN 0.600 nan 8.230 nan 0.000 0.406 254 E N 4.450 124.545 120.200 -0.174 0.000 2.145 254 E HA 0.638 4.988 4.350 0.000 0.000 0.270 254 E C -1.540 174.922 176.600 -0.230 0.000 0.906 254 E CA -0.625 55.673 56.400 -0.171 0.000 0.761 254 E CB 1.575 31.179 29.700 -0.160 0.000 1.116 254 E HN 0.543 nan 8.360 nan 0.000 0.408 258 S N -1.338 114.436 115.700 0.123 0.000 2.527 258 S HA 0.121 4.591 4.470 0.000 0.000 0.222 258 S C 0.780 175.447 174.600 0.113 0.000 0.985 258 S CA 1.196 59.462 58.200 0.110 0.000 0.921 258 S CB 0.074 63.313 63.200 0.065 0.000 0.772 258 S HN 0.694 nan 8.310 nan 0.000 0.529 259 N N 0.560 119.330 118.700 0.116 0.000 2.697 259 N HA 0.436 5.176 4.740 0.000 0.000 0.253 259 N C -0.362 175.189 175.510 0.068 0.000 1.604 259 N CA 0.781 53.875 53.050 0.072 0.000 0.772 259 N CB 0.785 39.295 38.487 0.039 0.000 1.267 259 N HN 0.578 nan 8.380 nan 0.000 0.510 260 G N 0.450 109.305 108.800 0.092 0.000 2.539 260 G HA2 -0.021 3.940 3.960 0.000 0.000 0.686 260 G HA3 -0.021 3.940 3.960 0.000 0.000 0.686 260 G C -1.394 173.691 174.900 0.309 0.000 1.258 260 G CA -0.928 44.197 45.100 0.041 0.000 0.846 260 G HN 0.112 nan 8.290 nan 0.000 0.647 261 W N -0.512 120.784 121.300 -0.005 0.000 2.958 261 W HA 0.845 5.505 4.660 0.000 0.000 0.339 261 W C 0.323 176.834 176.519 -0.014 0.000 1.174 261 W CA -0.796 56.545 57.345 -0.007 0.000 1.064 261 W CB 1.069 30.526 29.460 -0.005 0.000 1.471 261 W HN 1.200 nan 8.180 nan 0.000 0.599 262 V N -0.573 119.485 119.914 0.240 0.000 2.971 262 V HA 0.761 4.881 4.120 0.000 0.000 0.309 262 V C -0.870 175.270 176.094 0.075 0.000 1.130 262 V CA -1.609 60.767 62.300 0.127 0.000 0.964 262 V CB 2.223 34.096 31.823 0.084 0.000 1.029 262 V HN 0.568 nan 8.190 nan 0.000 0.427 263 R N 2.975 123.500 120.500 0.041 0.000 2.513 263 R HA 0.741 5.081 4.340 0.000 0.000 0.301 263 R C -1.368 174.895 176.300 -0.061 0.000 0.968 263 R CA -0.606 55.480 56.100 -0.022 0.000 0.872 263 R CB 2.330 32.619 30.300 -0.019 0.000 1.177 263 R HN 0.804 nan 8.270 nan 0.000 0.444 264 I N 1.649 122.151 120.570 -0.113 0.000 2.339 264 I HA 0.295 4.465 4.170 0.000 0.000 0.290 264 I C 0.973 177.002 176.117 -0.147 0.000 0.994 264 I CA -0.040 61.148 61.300 -0.186 0.000 1.191 264 I CB 1.907 39.661 38.000 -0.410 0.000 1.343 264 I HN 0.917 nan 8.210 nan 0.000 0.458 265 G N 4.016 112.746 108.800 -0.116 0.000 2.225 265 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 265 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 265 G C 0.726 175.607 174.900 -0.032 0.000 1.060 265 G CA 0.552 45.618 45.100 -0.056 0.000 0.833 265 G HN 0.807 nan 8.290 nan 0.000 0.498 266 E N -0.643 119.498 120.200 -0.099 0.000 2.065 266 E HA -0.162 4.188 4.350 0.000 0.000 0.201 266 E C 0.865 177.402 176.600 -0.104 0.000 1.016 266 E CA 1.421 57.721 56.400 -0.167 0.000 0.818 266 E CB 0.006 29.520 29.700 -0.310 0.000 0.749 266 E HN 0.869 nan 8.360 nan 0.000 0.453 267 H N -0.812 118.262 119.070 0.006 0.000 2.495 267 H HA 0.236 4.792 4.556 0.000 0.000 0.348 267 H C -2.194 173.154 175.328 0.033 0.000 1.113 267 H CA -2.678 53.383 56.048 0.023 0.000 1.195 267 H CB 1.645 31.405 29.762 -0.003 0.000 1.521 267 H HN 0.081 nan 8.280 nan 0.000 0.509 268 P HA 0.029 nan 4.420 nan 0.000 0.220 268 P C -0.841 176.498 177.300 0.065 0.000 1.806 268 P CA -0.450 62.711 63.100 0.102 0.000 0.976 268 P CB -0.163 31.602 31.700 0.109 0.000 1.952 269 D N 1.281 121.715 120.400 0.057 0.000 2.493 269 D HA -0.054 4.586 4.640 0.000 0.000 0.240 269 D C 1.422 177.720 176.300 -0.003 0.000 1.142 269 D CA -0.098 53.919 54.000 0.029 0.000 0.872 269 D CB 1.448 42.265 40.800 0.028 0.000 1.173 269 D HN 0.098 nan 8.370 nan 0.000 0.467 270 L N 3.477 124.696 121.223 -0.008 0.000 2.056 270 L HA -0.143 4.197 4.340 0.000 0.000 0.207 270 L C 0.535 177.393 176.870 -0.020 0.000 1.078 270 L CA 1.725 56.553 54.840 -0.019 0.000 0.749 270 L CB -0.077 41.971 42.059 -0.018 0.000 0.901 270 L HN 0.604 nan 8.230 nan 0.000 0.433 271 N N -2.687 116.004 118.700 -0.014 0.000 3.588 271 N HA 0.221 4.961 4.740 0.000 0.000 0.340 271 N C -0.325 175.180 175.510 -0.007 0.000 1.609 271 N CA -0.695 52.348 53.050 -0.011 0.000 0.811 271 N CB 0.180 38.662 38.487 -0.008 0.000 2.184 271 N HN -0.137 nan 8.380 nan 0.000 0.577 272 R N -0.381 120.117 120.500 -0.003 0.000 2.515 272 R HA 0.410 4.750 4.340 0.000 0.000 0.294 272 R C -0.555 175.750 176.300 0.009 0.000 1.021 272 R CA -0.217 55.884 56.100 0.001 0.000 1.081 272 R CB 0.074 30.375 30.300 0.001 0.000 1.263 272 R HN 0.250 nan 8.270 nan 0.000 0.557 273 V N 1.295 121.213 119.914 0.006 0.000 2.370 273 V HA 0.201 4.321 4.120 0.000 0.000 0.279 273 V C 0.283 176.376 176.094 -0.001 0.000 1.029 273 V CA -0.458 61.851 62.300 0.014 0.000 0.870 273 V CB 1.662 33.493 31.823 0.014 0.000 0.984 273 V HN 0.092 nan 8.190 nan 0.000 0.451 274 T N 4.915 119.476 114.554 0.013 0.000 2.744 274 T HA 0.495 4.845 4.350 0.000 0.000 0.291 274 T C -0.139 174.536 174.700 -0.042 0.000 0.957 274 T CA -0.278 61.784 62.100 -0.063 0.000 1.002 274 T CB 1.338 70.165 68.868 -0.068 0.000 0.919 274 T HN 0.361 nan 8.240 nan 0.000 0.468 275 V N 4.539 124.371 119.914 -0.138 0.000 2.427 275 V HA 0.478 4.598 4.120 0.000 0.000 0.286 275 V C -0.718 175.263 176.094 -0.188 0.000 1.034 275 V CA -0.796 61.476 62.300 -0.046 0.000 0.893 275 V CB 0.783 32.590 31.823 -0.027 0.000 0.982 275 V HN 0.762 nan 8.190 nan 0.000 0.452 276 F N 5.419 125.365 119.950 -0.007 0.000 2.347 276 F HA 0.559 5.086 4.527 0.000 0.000 0.366 276 F C 0.401 176.198 175.800 -0.006 0.000 1.107 276 F CA -0.608 57.388 58.000 -0.006 0.000 1.058 276 F CB 1.048 40.045 39.000 -0.005 0.000 1.236 276 F HN 0.710 nan 8.300 nan 0.000 0.456 277 N N -0.405 118.363 118.700 0.113 0.000 3.343 277 N HA 0.236 4.976 4.740 0.000 0.000 0.330 277 N C 0.159 175.700 175.510 0.052 0.000 1.560 277 N CA -0.862 52.232 53.050 0.073 0.000 0.752 277 N CB 0.047 38.557 38.487 0.038 0.000 1.863 277 N HN 0.245 nan 8.380 nan 0.000 0.636 278 D N -1.431 118.989 120.400 0.034 0.000 2.354 278 D HA -0.158 4.482 4.640 0.000 0.000 0.216 278 D C 0.847 177.156 176.300 0.014 0.000 0.970 278 D CA 1.153 55.168 54.000 0.024 0.000 0.905 278 D CB -0.125 40.686 40.800 0.018 0.000 0.903 278 D HN 0.426 nan 8.370 nan 0.000 0.508 279 Q N -0.020 119.783 119.800 0.005 0.000 2.389 279 Q HA 0.249 4.589 4.340 0.000 0.000 0.204 279 Q C 1.412 177.402 176.000 -0.016 0.000 0.944 279 Q CA 0.942 56.739 55.803 -0.009 0.000 0.908 279 Q CB 0.695 29.420 28.738 -0.022 0.000 1.002 279 Q HN 0.481 nan 8.270 nan 0.000 0.493 280 G N -0.056 108.740 108.800 -0.007 0.000 2.460 280 G HA2 -0.203 3.757 3.960 0.000 0.000 0.207 280 G HA3 -0.203 3.757 3.960 0.000 0.000 0.207 280 G C -1.045 173.808 174.900 -0.079 0.000 1.170 280 G CA -0.375 44.717 45.100 -0.015 0.000 1.151 280 G HN 0.024 nan 8.290 nan 0.000 0.575 281 V N 1.272 121.092 119.914 -0.157 0.000 2.350 281 V HA 0.589 4.709 4.120 0.000 0.000 0.276 281 V C 0.402 176.326 176.094 -0.284 0.000 1.028 281 V CA -0.501 61.581 62.300 -0.364 0.000 0.860 281 V CB 0.962 32.547 31.823 -0.396 0.000 0.990 281 V HN 0.825 nan 8.190 nan 0.000 0.453 282 V N 5.933 125.670 119.914 -0.295 0.000 2.581 282 V HA 0.640 4.760 4.120 0.000 0.000 0.303 282 V C -0.038 175.949 176.094 -0.178 0.000 1.041 282 V CA -0.908 61.278 62.300 -0.190 0.000 0.907 282 V CB 2.132 33.880 31.823 -0.125 0.000 0.994 282 V HN 0.690 nan 8.190 nan 0.000 0.442 283 R N 3.913 124.329 120.500 -0.140 0.000 2.358 283 R HA 0.430 4.770 4.340 0.000 0.000 0.309 283 R C -2.674 173.588 176.300 -0.063 0.000 1.026 283 R CA -2.063 53.979 56.100 -0.096 0.000 0.909 283 R CB 1.647 31.898 30.300 -0.083 0.000 1.153 283 R HN 0.520 nan 8.270 nan 0.000 0.515 284 P HA 0.050 nan 4.420 nan 0.000 0.267 284 P C -0.502 176.794 177.300 -0.006 0.000 1.200 284 P CA 0.102 63.189 63.100 -0.022 0.000 0.772 284 P CB 0.745 32.433 31.700 -0.020 0.000 0.855 285 S N 1.011 116.715 115.700 0.007 0.000 2.621 285 S HA 0.465 4.935 4.470 0.000 0.000 0.302 285 S C 0.181 174.773 174.600 -0.014 0.000 1.093 285 S CA -0.836 57.376 58.200 0.021 0.000 1.017 285 S CB 0.853 64.099 63.200 0.076 0.000 1.077 285 S HN 0.284 nan 8.310 nan 0.000 0.517 286 L N 2.403 123.612 121.223 -0.022 0.000 2.456 286 L HA 0.147 4.487 4.340 0.000 0.000 0.272 286 L C 1.189 178.023 176.870 -0.060 0.000 1.189 286 L CA -0.045 54.767 54.840 -0.047 0.000 0.846 286 L CB 0.300 42.323 42.059 -0.061 0.000 1.111 286 L HN 0.601 nan 8.230 nan 0.000 0.475 287 Q N 1.249 121.011 119.800 -0.064 0.000 2.282 287 Q HA 0.163 4.503 4.340 0.000 0.000 0.206 287 Q C -0.099 175.866 176.000 -0.059 0.000 0.878 287 Q CA 0.090 55.852 55.803 -0.068 0.000 0.944 287 Q CB 0.829 29.529 28.738 -0.063 0.000 1.100 287 Q HN 0.773 nan 8.270 nan 0.000 0.509 288 S N -1.274 114.389 115.700 -0.062 0.000 2.565 288 S HA 0.340 4.810 4.470 0.000 0.000 0.269 288 S C 0.472 175.053 174.600 -0.032 0.000 1.153 288 S CA -0.842 57.318 58.200 -0.066 0.000 0.835 288 S CB 0.169 63.246 63.200 -0.204 0.000 1.122 288 S HN 0.106 nan 8.310 nan 0.000 0.462 289 F N 0.932 120.934 119.950 0.088 0.000 2.216 289 F HA 0.264 4.791 4.527 0.000 0.000 0.300 289 F C 1.929 177.924 175.800 0.324 0.000 1.085 289 F CA 1.221 59.351 58.000 0.217 0.000 1.326 289 F CB -1.070 38.084 39.000 0.257 0.000 1.027 289 F HN 0.697 nan 8.300 nan 0.000 0.497 290 G N 0.261 108.673 108.800 -0.647 0.000 2.403 290 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 290 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 290 G C 1.527 176.420 174.900 -0.012 0.000 1.154 290 G CA 0.624 45.559 45.100 -0.274 0.000 0.784 290 G HN 0.326 nan 8.290 nan 0.000 0.538 291 E N 0.289 120.428 120.200 -0.101 0.000 2.158 291 E HA -0.028 4.322 4.350 0.000 0.000 0.191 291 E C 2.512 179.075 176.600 -0.061 0.000 0.982 291 E CA 0.486 56.853 56.400 -0.055 0.000 0.823 291 E CB -0.082 29.571 29.700 -0.078 0.000 0.766 291 E HN 0.335 nan 8.360 nan 0.000 0.468 292 R N 0.195 120.627 120.500 -0.113 0.000 2.066 292 R HA -0.061 4.279 4.340 0.000 0.000 0.232 292 R C 1.138 177.191 176.300 -0.411 0.000 1.131 292 R CA 1.279 57.186 56.100 -0.321 0.000 0.955 292 R CB -0.425 29.585 30.300 -0.484 0.000 0.851 292 R HN 0.057 nan 8.270 nan 0.000 0.432 293 F N 0.274 120.240 119.950 0.026 0.000 2.708 293 F HA 0.259 4.786 4.527 0.000 0.000 0.300 293 F C 1.002 176.732 175.800 -0.116 0.000 1.118 293 F CA -0.481 57.438 58.000 -0.135 0.000 1.307 293 F CB 0.112 38.864 39.000 -0.414 0.000 0.986 293 F HN 0.105 nan 8.300 nan 0.000 0.522 294 D N 0.464 121.003 120.400 0.232 0.000 2.133 294 D HA -0.200 4.440 4.640 0.000 0.000 0.192 294 D C 2.080 178.496 176.300 0.193 0.000 1.001 294 D CA 2.269 56.468 54.000 0.331 0.000 0.844 294 D CB 0.222 41.150 40.800 0.213 0.000 0.944 294 D HN 0.140 nan 8.370 nan 0.000 0.447 295 T N -0.462 114.147 114.554 0.092 0.000 2.777 295 T HA -0.067 4.283 4.350 0.000 0.000 0.266 295 T C 1.962 176.695 174.700 0.056 0.000 1.040 295 T CA 1.357 63.481 62.100 0.040 0.000 1.141 295 T CB -0.543 68.355 68.868 0.051 0.000 0.868 295 T HN 0.287 nan 8.240 nan 0.000 0.444 296 A N 1.196 124.064 122.820 0.080 0.000 1.908 296 A HA -0.038 4.282 4.320 0.000 0.000 0.218 296 A C 1.937 179.510 177.584 -0.017 0.000 1.181 296 A CA 1.384 53.452 52.037 0.052 0.000 0.627 296 A CB -0.992 18.036 19.000 0.046 0.000 0.818 296 A HN 0.430 nan 8.150 nan 0.000 0.445 297 F N 0.654 120.683 119.950 0.132 0.000 2.134 297 F HA -0.116 4.411 4.527 0.000 0.000 0.299 297 F C 2.763 178.585 175.800 0.037 0.000 1.097 297 F CA 1.669 59.745 58.000 0.126 0.000 1.264 297 F CB -1.244 37.850 39.000 0.158 0.000 1.001 297 F HN 0.140 nan 8.300 nan 0.000 0.479 298 T N -0.608 113.980 114.554 0.057 0.000 2.737 298 T HA -0.155 4.195 4.350 0.000 0.000 0.265 298 T C 1.472 176.136 174.700 -0.061 0.000 1.038 298 T CA 1.664 63.675 62.100 -0.149 0.000 1.144 298 T CB -0.355 68.287 68.868 -0.376 0.000 0.866 298 T HN 0.101 nan 8.240 nan 0.000 0.434 299 D N 1.239 121.618 120.400 -0.036 0.000 2.117 299 D HA -0.106 4.534 4.640 0.000 0.000 0.197 299 D C 2.285 178.493 176.300 -0.154 0.000 0.987 299 D CA 1.202 55.194 54.000 -0.012 0.000 0.829 299 D CB -0.372 40.489 40.800 0.101 0.000 0.961 299 D HN 0.726 nan 8.370 nan 0.000 0.460 300 E N 0.569 120.505 120.200 -0.440 0.000 2.106 300 E HA -0.122 4.228 4.350 0.000 0.000 0.192 300 E C 1.976 178.439 176.600 -0.229 0.000 0.984 300 E CA 0.950 56.841 56.400 -0.847 0.000 0.806 300 E CB -0.325 28.864 29.700 -0.851 0.000 0.750 300 E HN 0.052 nan 8.360 nan 0.000 0.458 301 V N 1.058 120.888 119.914 -0.140 0.000 2.453 301 V HA -0.230 3.890 4.120 0.000 0.000 0.247 301 V C 2.569 178.709 176.094 0.077 0.000 1.048 301 V CA 1.985 64.220 62.300 -0.109 0.000 1.049 301 V CB -0.493 31.225 31.823 -0.176 0.000 0.672 301 V HN 0.268 nan 8.190 nan 0.000 0.457 302 Q N 0.667 120.484 119.800 0.029 0.000 2.084 302 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 302 Q C 1.832 177.881 176.000 0.081 0.000 0.978 302 Q CA 2.367 58.201 55.803 0.051 0.000 0.844 302 Q CB -0.593 28.162 28.738 0.029 0.000 0.898 302 Q HN 0.683 nan 8.270 nan 0.000 0.426 303 D N -1.154 119.304 120.400 0.098 0.000 2.123 303 D HA -0.193 4.447 4.640 0.000 0.000 0.196 303 D C 1.516 177.924 176.300 0.181 0.000 0.992 303 D CA 1.289 55.387 54.000 0.163 0.000 0.833 303 D CB -0.333 40.632 40.800 0.276 0.000 0.954 303 D HN 0.364 nan 8.370 nan 0.000 0.455 304 F N 0.349 120.335 119.950 0.061 0.000 2.102 304 F HA -0.128 4.399 4.527 0.000 0.000 0.298 304 F C 2.078 177.902 175.800 0.041 0.000 1.105 304 F CA 1.071 59.112 58.000 0.068 0.000 1.239 304 F CB -0.573 38.482 39.000 0.092 0.000 0.991 304 F HN -0.105 nan 8.300 nan 0.000 0.474 305 V N 1.248 121.100 119.914 -0.104 0.000 2.332 305 V HA -0.346 3.774 4.120 0.000 0.000 0.248 305 V C 2.200 178.199 176.094 -0.158 0.000 1.055 305 V CA 2.219 64.408 62.300 -0.186 0.000 1.038 305 V CB -0.936 30.895 31.823 0.014 0.000 0.651 305 V HN 0.370 nan 8.190 nan 0.000 0.450 306 N N 0.686 119.350 118.700 -0.060 0.000 2.166 306 N HA -0.130 4.610 4.740 0.000 0.000 0.186 306 N C 1.654 177.133 175.510 -0.052 0.000 1.019 306 N CA 1.270 54.301 53.050 -0.032 0.000 0.856 306 N CB -0.625 37.874 38.487 0.021 0.000 0.993 306 N HN 0.468 nan 8.380 nan 0.000 0.426 307 N N 0.535 119.196 118.700 -0.065 0.000 2.166 307 N HA -0.076 4.664 4.740 0.000 0.000 0.186 307 N C 1.798 177.231 175.510 -0.128 0.000 1.019 307 N CA 0.583 53.598 53.050 -0.059 0.000 0.856 307 N CB -0.370 38.118 38.487 0.002 0.000 0.993 307 N HN 0.066 nan 8.380 nan 0.000 0.426 308 V N 1.655 121.406 119.914 -0.272 0.000 2.307 308 V HA -0.151 3.969 4.120 0.000 0.000 0.245 308 V C 2.296 178.308 176.094 -0.138 0.000 1.045 308 V CA 1.134 63.279 62.300 -0.258 0.000 1.024 308 V CB -0.401 31.170 31.823 -0.420 0.000 0.651 308 V HN 0.178 nan 8.190 nan 0.000 0.449 309 I N -0.102 120.397 120.570 -0.119 0.000 2.127 309 I HA -0.212 3.959 4.170 0.000 0.000 0.241 309 I C 2.318 178.410 176.117 -0.041 0.000 1.075 309 I CA 1.432 62.693 61.300 -0.066 0.000 1.334 309 I CB -0.453 37.517 38.000 -0.050 0.000 1.040 309 I HN 0.130 nan 8.210 nan 0.000 0.405 310 V N 0.529 120.422 119.914 -0.035 0.000 2.667 310 V HA 0.020 4.140 4.120 0.000 0.000 0.252 310 V C 1.337 177.423 176.094 -0.012 0.000 1.065 310 V CA 1.156 63.447 62.300 -0.015 0.000 1.083 310 V CB -1.046 30.775 31.823 -0.003 0.000 0.692 310 V HN 0.751 nan 8.190 nan 0.000 0.468 311 G N 1.218 110.005 108.800 -0.022 0.000 2.401 311 G HA2 -0.256 3.704 3.960 0.000 0.000 0.283 311 G HA3 -0.256 3.704 3.960 0.000 0.000 0.283 311 G C -0.208 174.696 174.900 0.007 0.000 1.117 311 G CA 0.416 45.510 45.100 -0.010 0.000 1.051 311 G HN 0.594 nan 8.290 nan 0.000 0.510 312 K N 0.182 120.589 120.400 0.011 0.000 2.507 312 K HA 0.434 4.754 4.320 0.000 0.000 0.251 312 K C 0.190 176.820 176.600 0.050 0.000 0.943 312 K CA -0.928 55.377 56.287 0.031 0.000 0.794 312 K CB 1.012 33.531 32.500 0.032 0.000 1.188 312 K HN 0.144 nan 8.250 nan 0.000 0.428 313 Q N 3.059 122.898 119.800 0.064 0.000 2.373 313 Q HA 0.225 4.565 4.340 0.000 0.000 0.255 313 Q C -2.179 173.877 176.000 0.094 0.000 0.980 313 Q CA -1.689 54.168 55.803 0.090 0.000 0.882 313 Q CB 0.464 29.258 28.738 0.093 0.000 1.249 313 Q HN 0.495 nan 8.270 nan 0.000 0.438 314 P HA -0.022 nan 4.420 nan 0.000 0.270 314 P C 0.552 177.902 177.300 0.083 0.000 1.223 314 P CA -0.036 63.133 63.100 0.115 0.000 0.785 314 P CB 0.676 32.451 31.700 0.124 0.000 0.923 315 E N 0.586 120.822 120.200 0.060 0.000 2.106 315 E HA -0.060 4.290 4.350 0.000 0.000 0.192 315 E C -0.090 176.527 176.600 0.028 0.000 0.984 315 E CA 0.651 57.071 56.400 0.033 0.000 0.806 315 E CB 0.101 29.801 29.700 -0.000 0.000 0.750 315 E HN 0.133 nan 8.360 nan 0.000 0.458 316 V N 3.027 122.953 119.914 0.019 0.000 2.439 316 V HA 0.016 4.136 4.120 0.000 0.000 0.271 316 V C 0.645 176.791 176.094 0.087 0.000 1.040 316 V CA 0.254 62.581 62.300 0.045 0.000 1.002 316 V CB 0.535 32.401 31.823 0.073 0.000 1.000 316 V HN 0.295 nan 8.190 nan 0.000 0.477 317 T N 2.139 116.753 114.554 0.101 0.000 2.862 317 T HA 0.388 4.738 4.350 0.000 0.000 0.276 317 T C 1.238 176.032 174.700 0.157 0.000 0.974 317 T CA -0.538 61.635 62.100 0.122 0.000 0.966 317 T CB 1.515 70.439 68.868 0.094 0.000 1.072 317 T HN 0.119 nan 8.240 nan 0.000 0.538 318 V N 0.737 120.751 119.914 0.167 0.000 2.332 318 V HA -0.137 3.983 4.120 0.000 0.000 0.248 318 V C 2.547 178.705 176.094 0.108 0.000 1.055 318 V CA 2.391 64.779 62.300 0.147 0.000 1.038 318 V CB -1.157 30.686 31.823 0.033 0.000 0.651 318 V HN 1.067 nan 8.190 nan 0.000 0.450 319 D N -0.002 120.450 120.400 0.086 0.000 2.149 319 D HA -0.205 4.435 4.640 0.000 0.000 0.198 319 D C 1.756 178.113 176.300 0.095 0.000 0.990 319 D CA 1.316 55.361 54.000 0.075 0.000 0.839 319 D CB -0.087 40.747 40.800 0.057 0.000 0.948 319 D HN 0.414 nan 8.370 nan 0.000 0.460 320 D N -0.753 119.717 120.400 0.117 0.000 2.144 320 D HA -0.062 4.578 4.640 0.000 0.000 0.200 320 D C 2.091 178.524 176.300 0.223 0.000 0.978 320 D CA 1.259 55.341 54.000 0.137 0.000 0.833 320 D CB -0.617 40.262 40.800 0.132 0.000 0.961 320 D HN 0.374 nan 8.370 nan 0.000 0.470 321 G N 0.680 109.629 108.800 0.248 0.000 2.408 321 G HA2 -0.151 3.810 3.960 0.000 0.000 0.217 321 G HA3 -0.151 3.810 3.960 0.000 0.000 0.217 321 G C 1.803 176.814 174.900 0.185 0.000 1.150 321 G CA 0.152 45.404 45.100 0.253 0.000 0.776 321 G HN 0.245 nan 8.290 nan 0.000 0.542 322 I N 0.136 120.791 120.570 0.141 0.000 2.202 322 I HA -0.099 4.071 4.170 0.000 0.000 0.242 322 I C 2.797 178.993 176.117 0.131 0.000 1.091 322 I CA 1.084 62.462 61.300 0.129 0.000 1.368 322 I CB -0.188 37.871 38.000 0.097 0.000 1.058 322 I HN 0.075 nan 8.210 nan 0.000 0.410 323 K N 1.006 121.469 120.400 0.105 0.000 2.032 323 K HA -0.170 4.150 4.320 0.000 0.000 0.209 323 K C 2.263 178.914 176.600 0.086 0.000 1.048 323 K CA 1.663 57.997 56.287 0.078 0.000 0.927 323 K CB -0.310 32.224 32.500 0.057 0.000 0.712 323 K HN 0.306 nan 8.250 nan 0.000 0.441 324 A N 1.139 124.021 122.820 0.103 0.000 1.972 324 A HA -0.164 4.156 4.320 0.000 0.000 0.219 324 A C 2.060 179.720 177.584 0.127 0.000 1.169 324 A CA 1.227 53.321 52.037 0.095 0.000 0.635 324 A CB -0.450 18.608 19.000 0.097 0.000 0.810 324 A HN 0.262 nan 8.150 nan 0.000 0.446 325 L N -0.384 120.934 121.223 0.158 0.000 2.072 325 L HA -0.059 4.281 4.340 0.000 0.000 0.205 325 L C 2.163 179.151 176.870 0.197 0.000 1.079 325 L CA 2.103 57.037 54.840 0.157 0.000 0.752 325 L CB -0.423 41.723 42.059 0.145 0.000 0.906 325 L HN 0.302 nan 8.230 nan 0.000 0.436 326 K N -0.516 120.020 120.400 0.226 0.000 2.148 326 K HA -0.098 4.222 4.320 0.000 0.000 0.204 326 K C 2.040 178.715 176.600 0.124 0.000 1.050 326 K CA 1.707 58.136 56.287 0.236 0.000 0.942 326 K CB -0.224 32.331 32.500 0.093 0.000 0.724 326 K HN 0.364 nan 8.250 nan 0.000 0.446 327 I N 0.841 121.459 120.570 0.079 0.000 2.202 327 I HA -0.238 3.932 4.170 0.000 0.000 0.242 327 I C 2.484 178.608 176.117 0.011 0.000 1.091 327 I CA 1.048 62.365 61.300 0.030 0.000 1.368 327 I CB -0.346 37.666 38.000 0.022 0.000 1.058 327 I HN 0.100 nan 8.210 nan 0.000 0.410 328 A N 0.563 123.416 122.820 0.056 0.000 1.933 328 A HA -0.201 4.119 4.320 0.000 0.000 0.218 328 A C 2.333 179.944 177.584 0.045 0.000 1.175 328 A CA 1.504 53.584 52.037 0.071 0.000 0.628 328 A CB -0.390 18.695 19.000 0.141 0.000 0.814 328 A HN 0.234 nan 8.150 nan 0.000 0.444 329 K N -0.372 120.080 120.400 0.087 0.000 2.097 329 K HA -0.057 4.263 4.320 0.000 0.000 0.205 329 K C 2.306 178.929 176.600 0.037 0.000 1.050 329 K CA 1.175 57.524 56.287 0.103 0.000 0.938 329 K CB -0.475 32.169 32.500 0.240 0.000 0.718 329 K HN 0.457 nan 8.250 nan 0.000 0.442 330 A N 1.033 123.857 122.820 0.007 0.000 1.933 330 A HA -0.179 4.141 4.320 0.000 0.000 0.218 330 A C 2.585 180.068 177.584 -0.169 0.000 1.175 330 A CA 1.593 53.600 52.037 -0.050 0.000 0.628 330 A CB -0.896 18.080 19.000 -0.040 0.000 0.814 330 A HN 0.383 nan 8.150 nan 0.000 0.444 331 C N -1.376 117.728 119.300 -0.327 0.000 2.446 331 C HA -0.066 4.394 4.460 0.000 0.000 0.277 331 C C 2.812 177.301 174.990 -0.835 0.000 1.275 331 C CA 1.329 59.915 59.018 -0.720 0.000 1.727 331 C CB -1.068 25.962 27.740 -1.184 0.000 2.010 331 C HN 0.759 nan 8.230 nan 0.000 0.486 332 Q N 1.010 120.513 119.800 -0.495 0.000 2.119 332 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 332 Q C 2.212 178.183 176.000 -0.048 0.000 0.972 332 Q CA 1.644 57.410 55.803 -0.063 0.000 0.847 332 Q CB -0.532 28.317 28.738 0.186 0.000 0.903 332 Q HN 0.737 nan 8.270 nan 0.000 0.433 333 Q N -0.807 118.961 119.800 -0.053 0.000 2.084 333 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 333 Q C 2.089 178.066 176.000 -0.040 0.000 0.978 333 Q CA 1.692 57.485 55.803 -0.016 0.000 0.844 333 Q CB -0.381 28.361 28.738 0.006 0.000 0.898 333 Q HN 0.437 nan 8.270 nan 0.000 0.426 334 S N -0.525 115.123 115.700 -0.087 0.000 2.370 334 S HA -0.197 4.273 4.470 0.000 0.000 0.226 334 S C 1.869 176.425 174.600 -0.074 0.000 1.033 334 S CA 1.341 59.501 58.200 -0.066 0.000 1.011 334 S CB -0.337 62.806 63.200 -0.094 0.000 0.852 334 S HN 0.550 nan 8.310 nan 0.000 0.457 335 A N 1.773 124.517 122.820 -0.127 0.000 1.897 335 A HA -0.053 4.267 4.320 0.000 0.000 0.215 335 A C 2.002 179.527 177.584 -0.098 0.000 1.181 335 A CA 1.619 53.575 52.037 -0.135 0.000 0.620 335 A CB -0.858 18.053 19.000 -0.148 0.000 0.821 335 A HN 0.604 nan 8.150 nan 0.000 0.443 336 N N 0.607 119.273 118.700 -0.058 0.000 2.084 336 N HA -0.155 4.585 4.740 0.000 0.000 0.190 336 N C 1.694 177.214 175.510 0.016 0.000 1.030 336 N CA 1.986 55.037 53.050 0.002 0.000 0.849 336 N CB -0.570 37.944 38.487 0.044 0.000 1.012 336 N HN 0.774 nan 8.380 nan 0.000 0.423 337 I N -3.934 116.643 120.570 0.012 0.000 3.226 337 I HA 0.304 4.474 4.170 0.000 0.000 0.277 337 I C 0.958 177.091 176.117 0.027 0.000 1.243 337 I CA 0.572 61.886 61.300 0.022 0.000 1.459 337 I CB -0.261 37.752 38.000 0.021 0.000 1.093 337 I HN 0.069 nan 8.210 nan 0.000 0.453 338 G N 2.061 110.878 108.800 0.027 0.000 2.225 338 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 338 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 338 G C -0.102 174.848 174.900 0.083 0.000 1.060 338 G CA 0.372 45.505 45.100 0.054 0.000 0.833 338 G HN 0.593 nan 8.290 nan 0.000 0.498 339 K N -1.427 119.022 120.400 0.082 0.000 2.466 339 K HA 0.672 4.992 4.320 0.000 0.000 0.260 339 K C -0.446 176.217 176.600 0.104 0.000 1.011 339 K CA -1.301 55.031 56.287 0.075 0.000 0.871 339 K CB 1.597 34.118 32.500 0.036 0.000 1.404 339 K HN 0.007 nan 8.250 nan 0.000 0.450 340 L N 1.615 122.878 121.223 0.067 0.000 2.426 340 L HA 0.207 4.547 4.340 0.000 0.000 0.271 340 L C -0.854 176.035 176.870 0.032 0.000 1.169 340 L CA 0.108 54.985 54.840 0.060 0.000 0.836 340 L CB 1.221 43.277 42.059 -0.005 0.000 1.112 340 L HN 0.279 nan 8.230 nan 0.000 0.465 341 V N 3.834 123.763 119.914 0.025 0.000 2.407 341 V HA 0.307 4.427 4.120 0.000 0.000 0.291 341 V C -0.706 175.384 176.094 -0.008 0.000 1.018 341 V CA -1.053 61.247 62.300 -0.000 0.000 0.842 341 V CB 1.675 33.489 31.823 -0.015 0.000 0.996 341 V HN 0.609 nan 8.190 nan 0.000 0.426 342 D N 4.984 125.377 120.400 -0.012 0.000 2.343 342 D HA 0.341 4.981 4.640 0.000 0.000 0.255 342 D C 0.109 176.394 176.300 -0.024 0.000 1.187 342 D CA 0.174 54.165 54.000 -0.016 0.000 0.875 342 D CB 1.533 42.323 40.800 -0.016 0.000 1.136 342 D HN 0.364 nan 8.370 nan 0.000 0.469 343 I N 2.387 122.943 120.570 -0.023 0.000 2.416 343 I HA 0.024 4.194 4.170 0.000 0.000 0.288 343 I C 0.722 176.817 176.117 -0.036 0.000 1.051 343 I CA -0.126 61.156 61.300 -0.030 0.000 1.375 343 I CB 0.491 38.478 38.000 -0.022 0.000 1.407 343 I HN 0.010 nan 8.210 nan 0.000 0.516 344 Q N 7.163 126.929 119.800 -0.056 0.000 2.348 344 Q HA 0.635 4.975 4.340 0.000 0.000 0.265 344 Q C -0.976 174.978 176.000 -0.077 0.000 0.998 344 Q CA -0.466 55.298 55.803 -0.066 0.000 0.831 344 Q CB 2.313 31.001 28.738 -0.083 0.000 1.251 344 Q HN 0.569 nan 8.270 nan 0.000 0.456 345 L N 0.000 121.192 121.223 -0.052 0.000 2.949 345 L HA 0.000 4.340 4.340 0.000 0.000 0.249 345 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 345 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502