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 3big_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRELAIEFS RVTESAALAG YKWLGRGDKN TADGAAVNAM RIMLNQVNID DATA SEQUENCE GTIVIGEGEI AEAPMLYIGE KVGTGRGDAV DIAVDPIEGT RMTAMGQANA DATA SEQUENCE LAVLAVGDKG CFLNAPDMYM EKLIVGPGAK GTIDLNLPLA DNLRNVAAAL DATA SEQUENCE GKPLSELTVT ILAKPRHDAV IAEMQQLGVR VFAIPDGDVA ASILTCMPDS DATA SEQUENCE EVDVLYGIGG APEGVVSAAV IRALDGDMNG RLLARHDVKX XNEENRRIGE DATA SEQUENCE QELARCKAMG IEAGKVLRLG DMARSDNVIF SATGITKGDL LEGISRKGNI DATA SEQUENCE ATTETLLIRG KSXTIRRIQS IHYL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 R N 1.335 121.860 120.500 0.041 0.000 2.189 2 R HA 0.049 4.387 4.340 -0.003 0.000 0.223 2 R C 2.032 178.379 176.300 0.080 0.000 1.092 2 R CA 1.163 57.309 56.100 0.076 0.000 0.989 2 R CB -0.224 30.145 30.300 0.115 0.000 0.876 2 R HN 0.430 nan 8.270 nan 0.000 0.457 3 R N 1.663 122.197 120.500 0.057 0.000 2.117 3 R HA -0.178 4.160 4.340 -0.003 0.000 0.243 3 R C 1.510 177.826 176.300 0.025 0.000 1.143 3 R CA 1.659 57.790 56.100 0.051 0.000 0.968 3 R CB -0.012 30.310 30.300 0.037 0.000 0.863 3 R HN 0.288 nan 8.270 nan 0.000 0.444 4 E N 0.084 120.284 120.200 0.001 0.000 2.265 4 E HA -0.153 4.195 4.350 -0.003 0.000 0.196 4 E C 1.613 178.166 176.600 -0.078 0.000 0.996 4 E CA 0.820 57.203 56.400 -0.029 0.000 0.832 4 E CB 0.047 29.728 29.700 -0.031 0.000 0.756 4 E HN 0.430 nan 8.360 nan 0.000 0.491 5 L N -0.074 121.083 121.223 -0.110 0.000 2.558 5 L HA 0.098 4.436 4.340 -0.003 0.000 0.225 5 L C 2.305 178.972 176.870 -0.339 0.000 1.128 5 L CA -0.054 54.594 54.840 -0.320 0.000 0.868 5 L CB -0.204 41.586 42.059 -0.449 0.000 1.006 5 L HN 0.107 nan 8.230 nan 0.000 0.454 6 A N 0.902 123.697 122.820 -0.043 0.000 1.908 6 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 6 A C 2.206 179.814 177.584 0.039 0.000 1.181 6 A CA 1.754 53.854 52.037 0.105 0.000 0.627 6 A CB -0.478 18.586 19.000 0.107 0.000 0.818 6 A HN 0.310 nan 8.150 nan 0.000 0.445 7 I N -0.087 120.468 120.570 -0.026 0.000 2.226 7 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 7 I C 2.216 178.292 176.117 -0.068 0.000 1.100 7 I CA 1.666 62.948 61.300 -0.029 0.000 1.374 7 I CB -0.216 37.765 38.000 -0.032 0.000 1.057 7 I HN 0.302 nan 8.210 nan 0.000 0.413 8 E N 0.092 120.179 120.200 -0.188 0.000 2.085 8 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 8 E C 2.227 178.723 176.600 -0.173 0.000 0.994 8 E CA 1.490 57.741 56.400 -0.250 0.000 0.801 8 E CB -0.537 28.897 29.700 -0.444 0.000 0.743 8 E HN 0.463 nan 8.360 nan 0.000 0.453 9 F N 1.466 121.415 119.950 -0.001 0.000 2.186 9 F HA -0.138 4.387 4.527 -0.003 0.000 0.299 9 F C 2.751 178.537 175.800 -0.023 0.000 1.090 9 F CA 1.194 59.186 58.000 -0.013 0.000 1.307 9 F CB -1.131 37.861 39.000 -0.013 0.000 1.019 9 F HN 0.003 nan 8.300 nan 0.000 0.489 10 S N 0.423 116.209 115.700 0.143 0.000 2.399 10 S HA -0.179 4.289 4.470 -0.003 0.000 0.231 10 S C 2.041 176.680 174.600 0.065 0.000 1.022 10 S CA 0.819 59.067 58.200 0.080 0.000 0.983 10 S CB -0.574 62.664 63.200 0.064 0.000 0.803 10 S HN 0.390 nan 8.310 nan 0.000 0.480 11 R N 0.551 121.085 120.500 0.056 0.000 2.115 11 R HA 0.074 4.412 4.340 -0.003 0.000 0.230 11 R C 2.232 178.562 176.300 0.050 0.000 1.111 11 R CA 1.165 57.297 56.100 0.054 0.000 0.976 11 R CB -0.657 29.663 30.300 0.033 0.000 0.870 11 R HN 0.348 nan 8.270 nan 0.000 0.445 12 V N 0.933 120.887 119.914 0.067 0.000 2.295 12 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 12 V C 2.605 178.719 176.094 0.034 0.000 1.049 12 V CA 2.399 64.738 62.300 0.065 0.000 1.024 12 V CB -0.760 31.136 31.823 0.121 0.000 0.648 12 V HN 0.546 nan 8.190 nan 0.000 0.447 13 T N -2.098 112.470 114.554 0.023 0.000 2.904 13 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 13 T C 1.630 176.328 174.700 -0.003 0.000 1.059 13 T CA 1.481 63.575 62.100 -0.009 0.000 1.137 13 T CB -0.347 68.491 68.868 -0.049 0.000 0.879 13 T HN 0.566 nan 8.240 nan 0.000 0.467 14 E N 1.237 121.445 120.200 0.013 0.000 2.051 14 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 14 E C 2.608 179.175 176.600 -0.054 0.000 0.991 14 E CA 1.457 57.855 56.400 -0.005 0.000 0.799 14 E CB -0.196 29.545 29.700 0.068 0.000 0.748 14 E HN 0.507 nan 8.360 nan 0.000 0.449 15 S N 0.555 116.240 115.700 -0.024 0.000 2.356 15 S HA -0.158 4.310 4.470 -0.003 0.000 0.223 15 S C 2.108 176.705 174.600 -0.005 0.000 1.032 15 S CA 0.967 59.152 58.200 -0.025 0.000 1.005 15 S CB -0.202 62.999 63.200 0.002 0.000 0.867 15 S HN 0.388 nan 8.310 nan 0.000 0.449 16 A N 1.654 124.478 122.820 0.007 0.000 1.902 16 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 16 A C 2.359 179.962 177.584 0.031 0.000 1.181 16 A CA 1.793 53.842 52.037 0.020 0.000 0.623 16 A CB -1.152 17.854 19.000 0.010 0.000 0.818 16 A HN 0.513 nan 8.150 nan 0.000 0.443 17 A N -0.314 122.513 122.820 0.013 0.000 1.877 17 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 17 A C 2.181 179.793 177.584 0.047 0.000 1.186 17 A CA 1.551 53.604 52.037 0.025 0.000 0.620 17 A CB -0.678 18.319 19.000 -0.005 0.000 0.822 17 A HN 0.465 nan 8.150 nan 0.000 0.443 18 L N -0.778 120.438 121.223 -0.012 0.000 2.083 18 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 18 L C 3.066 179.993 176.870 0.095 0.000 1.083 18 L CA 1.040 55.878 54.840 -0.003 0.000 0.752 18 L CB -0.449 41.534 42.059 -0.126 0.000 0.899 18 L HN 0.457 nan 8.230 nan 0.000 0.433 19 A N 0.032 122.903 122.820 0.085 0.000 1.898 19 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 19 A C 2.398 180.115 177.584 0.223 0.000 1.181 19 A CA 1.607 53.727 52.037 0.137 0.000 0.620 19 A CB -1.206 17.863 19.000 0.116 0.000 0.819 19 A HN 0.425 nan 8.150 nan 0.000 0.442 20 G N -1.948 106.966 108.800 0.190 0.000 2.422 20 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 20 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 20 G C 1.511 176.546 174.900 0.225 0.000 1.140 20 G CA 1.166 46.396 45.100 0.216 0.000 0.775 20 G HN 0.592 nan 8.290 nan 0.000 0.545 21 Y N 1.610 121.945 120.300 0.059 0.000 2.274 21 Y HA -0.056 4.492 4.550 -0.004 0.000 0.290 21 Y C 2.675 178.553 175.900 -0.036 0.000 1.145 21 Y CA 1.758 59.865 58.100 0.012 0.000 1.203 21 Y CB -0.046 38.402 38.460 -0.020 0.000 0.984 21 Y HN 0.121 nan 8.280 nan 0.000 0.533 22 K N -0.977 119.375 120.400 -0.080 0.000 2.218 22 K HA -0.231 4.087 4.320 -0.003 0.000 0.205 22 K C 0.843 177.056 176.600 -0.646 0.000 1.046 22 K CA 1.875 57.923 56.287 -0.397 0.000 0.933 22 K CB -0.455 31.802 32.500 -0.405 0.000 0.728 22 K HN 0.463 nan 8.250 nan 0.000 0.454 23 W N 0.935 122.166 121.300 -0.115 0.000 3.239 23 W HA 0.208 4.867 4.660 -0.002 0.000 0.368 23 W C -0.054 176.397 176.519 -0.114 0.000 1.154 23 W CA -0.993 56.295 57.345 -0.094 0.000 1.860 23 W CB 0.052 29.482 29.460 -0.049 0.000 1.094 23 W HN -0.073 nan 8.180 nan 0.000 0.643 24 L N 1.347 122.520 121.223 -0.082 0.000 2.462 24 L HA 0.455 4.793 4.340 -0.003 0.000 0.272 24 L C 1.340 178.166 176.870 -0.074 0.000 1.166 24 L CA 1.275 56.062 54.840 -0.087 0.000 0.880 24 L CB 0.423 42.341 42.059 -0.235 0.000 1.142 24 L HN 0.345 nan 8.230 nan 0.000 0.473 25 G N 3.779 112.572 108.800 -0.012 0.000 2.155 25 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.257 25 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.257 25 G C 1.039 175.947 174.900 0.013 0.000 0.983 25 G CA 0.487 45.582 45.100 -0.008 0.000 0.676 25 G HN 0.612 nan 8.290 nan 0.000 0.528 26 R N 0.052 120.588 120.500 0.060 0.000 2.300 26 R HA 0.307 4.645 4.340 -0.003 0.000 0.199 26 R C 1.983 178.344 176.300 0.100 0.000 0.920 26 R CA 0.964 57.130 56.100 0.109 0.000 1.046 26 R CB -0.366 30.094 30.300 0.267 0.000 0.984 26 R HN 1.445 nan 8.270 nan 0.000 0.493 27 G N 1.853 110.694 108.800 0.069 0.000 2.176 27 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.252 27 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.252 27 G C -0.491 174.426 174.900 0.028 0.000 1.024 27 G CA 0.478 45.602 45.100 0.040 0.000 0.755 27 G HN 0.335 nan 8.290 nan 0.000 0.507 28 D N -0.358 120.060 120.400 0.030 0.000 2.346 28 D HA 0.345 4.983 4.640 -0.003 0.000 0.255 28 D C 1.382 177.642 176.300 -0.067 0.000 1.276 28 D CA -0.665 53.315 54.000 -0.033 0.000 0.941 28 D CB 0.365 41.125 40.800 -0.066 0.000 1.199 28 D HN 0.173 nan 8.370 nan 0.000 0.537 29 K N 1.513 121.882 120.400 -0.052 0.000 2.057 29 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 29 K C 1.341 177.884 176.600 -0.095 0.000 1.049 29 K CA 0.950 57.206 56.287 -0.051 0.000 0.931 29 K CB 0.214 32.694 32.500 -0.033 0.000 0.714 29 K HN 0.443 nan 8.250 nan 0.000 0.440 30 N N -0.095 118.535 118.700 -0.117 0.000 2.142 30 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 30 N C 1.648 177.024 175.510 -0.222 0.000 1.023 30 N CA 1.351 54.319 53.050 -0.137 0.000 0.852 30 N CB 0.004 38.422 38.487 -0.115 0.000 0.998 30 N HN 0.103 nan 8.380 nan 0.000 0.424 31 T N 0.664 115.008 114.554 -0.351 0.000 2.821 31 T HA -0.035 4.313 4.350 -0.003 0.000 0.267 31 T C 2.053 176.325 174.700 -0.713 0.000 1.046 31 T CA 1.020 62.743 62.100 -0.628 0.000 1.139 31 T CB -0.240 68.034 68.868 -0.990 0.000 0.871 31 T HN 0.292 nan 8.240 nan 0.000 0.454 32 A N 2.044 124.575 122.820 -0.481 0.000 1.865 32 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 32 A C 2.172 179.693 177.584 -0.105 0.000 1.191 32 A CA 1.839 53.762 52.037 -0.190 0.000 0.623 32 A CB -0.849 18.156 19.000 0.008 0.000 0.826 32 A HN 0.317 nan 8.150 nan 0.000 0.444 33 D N -0.474 119.865 120.400 -0.101 0.000 2.106 33 D HA -0.124 4.514 4.640 -0.003 0.000 0.191 33 D C 2.118 178.377 176.300 -0.069 0.000 0.997 33 D CA 1.683 55.645 54.000 -0.063 0.000 0.834 33 D CB -0.752 40.012 40.800 -0.060 0.000 0.956 33 D HN 0.413 nan 8.370 nan 0.000 0.448 34 G N 0.485 109.215 108.800 -0.118 0.000 2.440 34 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 34 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 34 G C 1.702 176.565 174.900 -0.062 0.000 1.154 34 G CA 1.493 46.535 45.100 -0.097 0.000 0.767 34 G HN 0.425 nan 8.290 nan 0.000 0.552 35 A N 1.096 123.872 122.820 -0.073 0.000 1.877 35 A HA 0.298 4.616 4.320 -0.003 0.000 0.216 35 A C 2.812 180.433 177.584 0.061 0.000 1.186 35 A CA 2.299 54.362 52.037 0.044 0.000 0.620 35 A CB -0.781 18.329 19.000 0.183 0.000 0.822 35 A HN 0.791 nan 8.150 nan 0.000 0.443 36 A N -0.774 122.074 122.820 0.048 0.000 1.929 36 A HA 0.097 4.415 4.320 -0.003 0.000 0.216 36 A C 2.223 179.819 177.584 0.021 0.000 1.176 36 A CA 1.552 53.615 52.037 0.044 0.000 0.628 36 A CB -0.791 18.234 19.000 0.041 0.000 0.816 36 A HN 0.329 nan 8.150 nan 0.000 0.444 37 V N 0.643 120.561 119.914 0.007 0.000 2.261 37 V HA -0.307 3.811 4.120 -0.003 0.000 0.246 37 V C 2.248 178.346 176.094 0.007 0.000 1.047 37 V CA 2.422 64.723 62.300 0.001 0.000 1.015 37 V CB -1.122 30.698 31.823 -0.005 0.000 0.642 37 V HN 0.655 nan 8.190 nan 0.000 0.446 38 N N 0.065 118.772 118.700 0.012 0.000 2.069 38 N HA -0.179 4.559 4.740 -0.003 0.000 0.191 38 N C 1.879 177.403 175.510 0.024 0.000 1.031 38 N CA 1.526 54.587 53.050 0.019 0.000 0.852 38 N CB -0.374 38.127 38.487 0.023 0.000 1.018 38 N HN 0.487 nan 8.380 nan 0.000 0.423 39 A N 0.850 123.689 122.820 0.031 0.000 1.877 39 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 39 A C 2.161 179.758 177.584 0.023 0.000 1.186 39 A CA 1.362 53.417 52.037 0.031 0.000 0.620 39 A CB -0.639 18.384 19.000 0.038 0.000 0.822 39 A HN 0.341 nan 8.150 nan 0.000 0.443 40 M N -0.956 118.655 119.600 0.018 0.000 2.108 40 M HA -0.189 4.289 4.480 -0.003 0.000 0.261 40 M C 2.341 178.650 176.300 0.015 0.000 1.066 40 M CA 2.160 57.469 55.300 0.015 0.000 1.107 40 M CB -0.152 32.450 32.600 0.003 0.000 1.356 40 M HN 0.482 nan 8.290 nan 0.000 0.406 41 R N -0.349 120.156 120.500 0.008 0.000 2.066 41 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 41 R C 1.962 178.269 176.300 0.011 0.000 1.131 41 R CA 1.926 58.027 56.100 0.002 0.000 0.955 41 R CB -0.359 29.938 30.300 -0.005 0.000 0.851 41 R HN 0.338 nan 8.270 nan 0.000 0.432 42 I N 0.816 121.395 120.570 0.016 0.000 2.163 42 I HA -0.261 3.907 4.170 -0.003 0.000 0.243 42 I C 2.549 178.679 176.117 0.021 0.000 1.085 42 I CA 1.243 62.554 61.300 0.019 0.000 1.347 42 I CB -0.620 37.393 38.000 0.022 0.000 1.044 42 I HN 0.354 nan 8.210 nan 0.000 0.408 43 M N -0.677 118.938 119.600 0.025 0.000 2.156 43 M HA -0.063 4.415 4.480 -0.003 0.000 0.264 43 M C 2.373 178.697 176.300 0.041 0.000 1.067 43 M CA 1.756 57.074 55.300 0.030 0.000 1.131 43 M CB -1.318 31.302 32.600 0.034 0.000 1.368 43 M HN 0.288 nan 8.290 nan 0.000 0.416 44 L N 0.413 121.667 121.223 0.052 0.000 2.079 44 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 44 L C 1.789 178.691 176.870 0.053 0.000 1.081 44 L CA 0.928 55.815 54.840 0.077 0.000 0.752 44 L CB -0.708 41.388 42.059 0.062 0.000 0.896 44 L HN 0.333 nan 8.230 nan 0.000 0.433 45 N N -0.227 118.490 118.700 0.029 0.000 2.550 45 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 45 N C 1.306 176.826 175.510 0.016 0.000 1.110 45 N CA 0.726 53.788 53.050 0.020 0.000 0.912 45 N CB 0.040 38.535 38.487 0.012 0.000 0.968 45 N HN 0.494 nan 8.380 nan 0.000 0.448 46 Q N -0.446 119.363 119.800 0.014 0.000 2.319 46 Q HA 0.195 4.533 4.340 -0.003 0.000 0.202 46 Q C -0.358 175.636 176.000 -0.009 0.000 0.896 46 Q CA 0.005 55.810 55.803 0.003 0.000 0.942 46 Q CB 1.114 29.853 28.738 0.002 0.000 1.083 46 Q HN 0.019 nan 8.270 nan 0.000 0.510 47 V N 1.356 121.270 119.914 -0.001 0.000 2.532 47 V HA 0.121 4.238 4.120 -0.003 0.000 0.295 47 V C 0.033 176.120 176.094 -0.012 0.000 1.041 47 V CA -0.679 61.600 62.300 -0.034 0.000 0.926 47 V CB 1.608 33.414 31.823 -0.029 0.000 0.992 47 V HN 0.232 nan 8.190 nan 0.000 0.457 48 N N 4.480 123.157 118.700 -0.039 0.000 3.050 48 N HA 0.379 5.117 4.740 -0.003 0.000 0.289 48 N C -0.433 175.085 175.510 0.013 0.000 1.209 48 N CA -0.105 52.936 53.050 -0.015 0.000 1.154 48 N CB -0.154 38.315 38.487 -0.030 0.000 1.444 48 N HN 0.676 nan 8.380 nan 0.000 0.529 49 I N -3.217 117.381 120.570 0.046 0.000 2.969 49 I HA 0.504 4.671 4.170 -0.003 0.000 0.307 49 I C -1.028 175.116 176.117 0.045 0.000 1.149 49 I CA -1.198 60.145 61.300 0.072 0.000 1.008 49 I CB 2.219 40.311 38.000 0.153 0.000 1.232 49 I HN -0.153 nan 8.210 nan 0.000 0.435 50 D N 3.159 123.578 120.400 0.032 0.000 2.505 50 D HA 0.436 5.074 4.640 -0.003 0.000 0.242 50 D C 0.024 176.328 176.300 0.008 0.000 1.136 50 D CA -0.062 53.947 54.000 0.016 0.000 0.954 50 D CB 0.662 41.467 40.800 0.007 0.000 1.002 50 D HN 0.878 nan 8.370 nan 0.000 0.512 51 G N 1.407 110.213 108.800 0.011 0.000 2.395 51 G HA2 0.474 4.432 3.960 -0.003 0.000 0.283 51 G HA3 0.474 4.432 3.960 -0.003 0.000 0.283 51 G C -0.171 174.714 174.900 -0.026 0.000 1.178 51 G CA -0.387 44.709 45.100 -0.006 0.000 0.837 51 G HN 0.304 nan 8.290 nan 0.000 0.518 52 T N 2.868 117.401 114.554 -0.036 0.000 2.807 52 T HA 0.310 4.658 4.350 -0.003 0.000 0.279 52 T C 0.303 174.981 174.700 -0.037 0.000 0.993 52 T CA -0.447 61.629 62.100 -0.040 0.000 0.970 52 T CB 1.301 70.152 68.868 -0.029 0.000 0.950 52 T HN 0.244 nan 8.240 nan 0.000 0.441 53 I N 4.871 125.405 120.570 -0.060 0.000 2.505 53 I HA 0.034 4.202 4.170 -0.003 0.000 0.287 53 I C 1.601 177.717 176.117 -0.001 0.000 1.104 53 I CA 0.233 61.506 61.300 -0.045 0.000 1.387 53 I CB 0.424 38.359 38.000 -0.109 0.000 1.404 53 I HN 0.575 nan 8.210 nan 0.000 0.528 54 V N 5.575 125.520 119.914 0.052 0.000 3.379 54 V HA 0.363 4.481 4.120 -0.003 0.000 0.249 54 V C 0.687 176.825 176.094 0.073 0.000 1.184 54 V CA 0.432 62.780 62.300 0.079 0.000 1.106 54 V CB 0.236 32.138 31.823 0.131 0.000 0.826 54 V HN 0.455 nan 8.190 nan 0.000 0.465 55 I N 1.159 121.768 120.570 0.064 0.000 2.447 55 I HA 0.838 5.006 4.170 -0.003 0.000 0.287 55 I C 0.363 176.481 176.117 0.001 0.000 1.023 55 I CA 0.139 61.450 61.300 0.019 0.000 1.083 55 I CB 1.603 39.592 38.000 -0.018 0.000 1.245 55 I HN 0.318 nan 8.210 nan 0.000 0.434 56 G N 3.850 112.648 108.800 -0.002 0.000 2.772 56 G HA2 0.237 4.195 3.960 -0.003 0.000 0.284 56 G HA3 0.237 4.195 3.960 -0.003 0.000 0.284 56 G C 0.001 174.901 174.900 0.000 0.000 1.217 56 G CA -0.202 44.893 45.100 -0.008 0.000 0.831 56 G HN 0.359 nan 8.290 nan 0.000 0.523 57 E N -0.133 120.072 120.200 0.010 0.000 2.285 57 E HA 0.264 4.612 4.350 -0.003 0.000 0.194 57 E C 1.145 177.759 176.600 0.023 0.000 0.997 57 E CA 1.199 57.608 56.400 0.014 0.000 0.845 57 E CB 0.524 30.236 29.700 0.021 0.000 0.782 57 E HN 1.000 nan 8.360 nan 0.000 0.491 58 G N 0.276 109.103 108.800 0.045 0.000 2.356 58 G HA2 0.004 3.962 3.960 -0.003 0.000 0.288 58 G HA3 0.004 3.962 3.960 -0.003 0.000 0.288 58 G C -1.251 173.698 174.900 0.081 0.000 1.302 58 G CA -0.899 44.225 45.100 0.041 0.000 0.887 58 G HN -0.117 nan 8.290 nan 0.000 0.521 59 E N -0.414 119.818 120.200 0.053 0.000 2.374 59 E HA 0.239 4.587 4.350 -0.003 0.000 0.260 59 E C 1.523 178.134 176.600 0.018 0.000 1.101 59 E CA -0.521 55.912 56.400 0.055 0.000 0.907 59 E CB 1.805 31.513 29.700 0.012 0.000 1.014 59 E HN 0.504 nan 8.360 nan 0.000 0.427 60 I N 1.293 121.810 120.570 -0.087 0.000 2.423 60 I HA -0.314 3.854 4.170 -0.003 0.000 0.254 60 I C 1.878 177.876 176.117 -0.197 0.000 1.151 60 I CA 1.581 62.674 61.300 -0.345 0.000 1.421 60 I CB 0.038 37.557 38.000 -0.802 0.000 1.079 60 I HN 0.569 nan 8.210 nan 0.000 0.431 61 A N 0.230 122.978 122.820 -0.119 0.000 1.933 61 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 61 A C 1.972 179.522 177.584 -0.056 0.000 1.175 61 A CA 2.074 54.062 52.037 -0.082 0.000 0.628 61 A CB -0.384 18.581 19.000 -0.057 0.000 0.814 61 A HN 0.558 nan 8.150 nan 0.000 0.444 62 E N -1.305 118.872 120.200 -0.038 0.000 2.447 62 E HA 0.444 4.792 4.350 -0.003 0.000 0.204 62 E C 0.346 176.941 176.600 -0.007 0.000 0.977 62 E CA 0.696 57.083 56.400 -0.022 0.000 0.950 62 E CB 0.540 30.231 29.700 -0.016 0.000 0.975 62 E HN 0.437 nan 8.360 nan 0.000 0.496 63 A N 1.575 124.401 122.820 0.010 0.000 2.545 63 A HA 0.385 4.703 4.320 -0.003 0.000 0.300 63 A C -2.096 175.546 177.584 0.097 0.000 1.252 63 A CA -1.363 50.706 52.037 0.055 0.000 0.753 63 A CB 0.757 19.809 19.000 0.088 0.000 1.144 63 A HN -0.119 nan 8.150 nan 0.000 0.457 64 P HA -0.070 nan 4.420 nan 0.000 0.222 64 P C 0.268 177.711 177.300 0.237 0.000 1.147 64 P CA 1.185 64.335 63.100 0.083 0.000 0.790 64 P CB 0.106 31.826 31.700 0.034 0.000 0.780 65 M N -0.590 119.126 119.600 0.194 0.000 2.464 65 M HA 0.320 4.798 4.480 -0.003 0.000 0.308 65 M C 0.155 176.499 176.300 0.073 0.000 1.127 65 M CA -0.787 54.595 55.300 0.137 0.000 0.913 65 M CB 2.611 35.246 32.600 0.059 0.000 1.689 65 M HN -0.344 nan 8.290 nan 0.000 0.445 66 L N 1.783 122.967 121.223 -0.066 0.000 3.634 66 L HA -0.260 4.078 4.340 -0.003 0.000 0.423 66 L C -0.738 176.082 176.870 -0.083 0.000 1.253 66 L CA 0.147 54.913 54.840 -0.124 0.000 0.885 66 L CB -2.367 39.660 42.059 -0.053 0.000 1.789 66 L HN 0.759 nan 8.230 nan 0.000 0.904 67 Y N -1.719 118.581 120.300 -0.001 0.000 2.300 67 Y HA 0.628 5.177 4.550 -0.000 0.000 0.328 67 Y C 0.941 176.842 175.900 0.002 0.000 1.270 67 Y CA -1.667 56.432 58.100 -0.002 0.000 1.352 67 Y CB 0.393 38.851 38.460 -0.004 0.000 1.286 67 Y HN -0.069 nan 8.280 nan 0.000 0.536 68 I N 2.511 123.189 120.570 0.180 0.000 2.668 68 I HA 0.142 4.310 4.170 -0.003 0.000 0.285 68 I C 1.324 177.533 176.117 0.154 0.000 1.168 68 I CA 0.913 62.275 61.300 0.103 0.000 1.424 68 I CB -0.218 37.837 38.000 0.092 0.000 1.377 68 I HN 1.093 nan 8.210 nan 0.000 0.560 69 G N 4.974 113.803 108.800 0.048 0.000 2.213 69 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.236 69 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.236 69 G C 0.414 175.304 174.900 -0.017 0.000 0.991 69 G CA 0.093 45.229 45.100 0.060 0.000 0.629 69 G HN 0.625 nan 8.290 nan 0.000 0.517 70 E N 1.334 121.351 120.200 -0.304 0.000 2.452 70 E HA 0.296 4.644 4.350 -0.003 0.000 0.261 70 E C 0.106 176.575 176.600 -0.218 0.000 0.987 70 E CA -0.152 55.931 56.400 -0.529 0.000 0.926 70 E CB 0.337 29.370 29.700 -1.112 0.000 0.934 70 E HN 0.062 nan 8.360 nan 0.000 0.452 71 K N 3.411 123.741 120.400 -0.115 0.000 2.297 71 K HA 0.212 4.530 4.320 -0.003 0.000 0.286 71 K C -0.290 176.272 176.600 -0.064 0.000 1.053 71 K CA -0.351 55.900 56.287 -0.060 0.000 0.940 71 K CB 1.058 33.548 32.500 -0.016 0.000 1.019 71 K HN 0.404 nan 8.250 nan 0.000 0.475 72 V N -1.712 118.175 119.914 -0.045 0.000 3.074 72 V HA 0.962 5.080 4.120 -0.003 0.000 0.314 72 V C 0.186 176.283 176.094 0.006 0.000 1.117 72 V CA -0.327 61.958 62.300 -0.025 0.000 1.014 72 V CB 1.450 33.256 31.823 -0.030 0.000 1.057 72 V HN 0.937 nan 8.190 nan 0.000 0.438 73 G N 1.579 110.390 108.800 0.020 0.000 2.612 73 G HA2 0.088 4.046 3.960 -0.003 0.000 0.686 73 G HA3 0.088 4.046 3.960 -0.003 0.000 0.686 73 G C 0.390 175.302 174.900 0.019 0.000 1.274 73 G CA 0.373 45.492 45.100 0.033 0.000 0.849 73 G HN 2.297 nan 8.290 nan 0.000 0.595 74 T N -1.907 112.656 114.554 0.017 0.000 3.007 74 T HA 0.348 4.696 4.350 -0.003 0.000 0.270 74 T C 2.600 177.305 174.700 0.009 0.000 1.107 74 T CA 2.096 64.202 62.100 0.009 0.000 1.118 74 T CB -0.125 68.745 68.868 0.004 0.000 0.889 74 T HN 2.823 nan 8.240 nan 0.000 0.506 75 G N 1.466 110.273 108.800 0.012 0.000 2.199 75 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.254 75 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.254 75 G C 0.326 175.231 174.900 0.009 0.000 0.982 75 G CA 0.010 45.116 45.100 0.010 0.000 0.632 75 G HN 0.697 nan 8.290 nan 0.000 0.529 76 R N 0.608 121.113 120.500 0.007 0.000 2.637 76 R HA 0.529 4.867 4.340 -0.003 0.000 0.269 76 R C 1.101 177.406 176.300 0.009 0.000 1.089 76 R CA 0.447 56.550 56.100 0.005 0.000 1.177 76 R CB 0.495 30.795 30.300 -0.000 0.000 1.091 76 R HN 1.513 nan 8.270 nan 0.000 0.540 77 G N 1.249 110.053 108.800 0.007 0.000 2.681 77 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.220 77 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.220 77 G C -1.094 173.815 174.900 0.015 0.000 1.353 77 G CA -0.590 44.518 45.100 0.012 0.000 0.872 77 G HN 0.584 nan 8.290 nan 0.000 0.557 78 D N 0.923 121.336 120.400 0.022 0.000 2.372 78 D HA 0.529 5.167 4.640 -0.003 0.000 0.243 78 D C 0.976 177.282 176.300 0.010 0.000 1.121 78 D CA 0.864 54.873 54.000 0.014 0.000 0.898 78 D CB 1.132 41.943 40.800 0.018 0.000 1.202 78 D HN 1.048 nan 8.370 nan 0.000 0.428 79 A N 1.372 124.190 122.820 -0.004 0.000 2.492 79 A HA 0.441 4.759 4.320 -0.003 0.000 0.254 79 A C 0.141 177.704 177.584 -0.035 0.000 1.091 79 A CA -0.292 51.736 52.037 -0.016 0.000 0.768 79 A CB -0.091 18.896 19.000 -0.021 0.000 1.028 79 A HN 0.394 nan 8.150 nan 0.000 0.498 80 V N 0.152 120.039 119.914 -0.045 0.000 2.925 80 V HA 0.618 4.736 4.120 -0.003 0.000 0.311 80 V C -0.966 175.052 176.094 -0.127 0.000 1.104 80 V CA -1.239 61.008 62.300 -0.089 0.000 0.954 80 V CB 2.002 33.792 31.823 -0.055 0.000 1.022 80 V HN 0.654 nan 8.190 nan 0.000 0.427 81 D N 3.006 123.261 120.400 -0.242 0.000 2.256 81 D HA 0.628 5.266 4.640 -0.003 0.000 0.250 81 D C -0.472 175.731 176.300 -0.163 0.000 1.093 81 D CA 0.014 53.854 54.000 -0.267 0.000 0.882 81 D CB 1.409 41.847 40.800 -0.604 0.000 1.185 81 D HN 0.495 nan 8.370 nan 0.000 0.437 82 I N 1.429 122.008 120.570 0.015 0.000 2.465 82 I HA 0.506 4.674 4.170 -0.003 0.000 0.291 82 I C -0.274 175.952 176.117 0.182 0.000 1.014 82 I CA -1.005 60.346 61.300 0.084 0.000 1.093 82 I CB 1.224 39.216 38.000 -0.013 0.000 1.267 82 I HN 0.282 nan 8.210 nan 0.000 0.431 83 A N 6.768 129.698 122.820 0.184 0.000 2.318 83 A HA 0.789 5.107 4.320 -0.003 0.000 0.317 83 A C -0.522 177.041 177.584 -0.035 0.000 1.159 83 A CA -0.532 51.526 52.037 0.035 0.000 0.799 83 A CB 1.335 20.246 19.000 -0.149 0.000 1.194 83 A HN 0.565 nan 8.150 nan 0.000 0.479 84 V N -0.275 119.617 119.914 -0.038 0.000 2.628 84 V HA 0.797 4.915 4.120 -0.003 0.000 0.306 84 V C -0.999 175.069 176.094 -0.044 0.000 1.045 84 V CA -0.690 61.580 62.300 -0.050 0.000 0.905 84 V CB 2.005 33.804 31.823 -0.041 0.000 0.997 84 V HN 0.719 nan 8.190 nan 0.000 0.436 85 D N 4.073 124.444 120.400 -0.048 0.000 2.405 85 D HA 0.479 5.117 4.640 -0.003 0.000 0.264 85 D C -2.118 174.167 176.300 -0.026 0.000 1.240 85 D CA -1.742 52.240 54.000 -0.030 0.000 0.893 85 D CB 2.282 43.069 40.800 -0.021 0.000 1.198 85 D HN 0.304 nan 8.370 nan 0.000 0.514 86 P HA 0.012 nan 4.420 nan 0.000 0.216 86 P C 0.093 177.394 177.300 0.001 0.000 1.150 86 P CA 1.042 64.136 63.100 -0.011 0.000 0.837 86 P CB 0.400 32.096 31.700 -0.007 0.000 0.786 87 I N -1.109 119.463 120.570 0.004 0.000 2.500 87 I HA 0.224 4.392 4.170 -0.003 0.000 0.286 87 I C -0.226 175.899 176.117 0.012 0.000 1.063 87 I CA -1.027 60.282 61.300 0.015 0.000 1.062 87 I CB 2.176 40.191 38.000 0.024 0.000 1.223 87 I HN -0.261 nan 8.210 nan 0.000 0.435 88 E N 5.731 125.941 120.200 0.018 0.000 2.001 88 E HA 0.526 4.874 4.350 -0.003 0.000 0.279 88 E C 0.516 177.133 176.600 0.029 0.000 1.045 88 E CA 0.032 56.446 56.400 0.023 0.000 0.833 88 E CB 0.537 30.256 29.700 0.031 0.000 1.077 88 E HN 0.795 nan 8.360 nan 0.000 0.397 89 G N 3.436 112.252 108.800 0.025 0.000 2.327 89 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.159 89 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.159 89 G C 0.800 175.717 174.900 0.028 0.000 1.056 89 G CA 0.215 45.332 45.100 0.028 0.000 0.751 89 G HN 0.717 nan 8.290 nan 0.000 0.488 90 T N -1.484 113.081 114.554 0.019 0.000 2.684 90 T HA -0.203 4.145 4.350 -0.003 0.000 0.267 90 T C 2.148 176.857 174.700 0.016 0.000 1.036 90 T CA 1.892 64.001 62.100 0.015 0.000 1.148 90 T CB -0.188 68.680 68.868 -0.001 0.000 0.863 90 T HN 0.610 nan 8.240 nan 0.000 0.436 91 R N 0.521 121.029 120.500 0.013 0.000 2.083 91 R HA -0.071 4.267 4.340 -0.003 0.000 0.237 91 R C 2.565 178.877 176.300 0.020 0.000 1.137 91 R CA 1.946 58.054 56.100 0.013 0.000 0.951 91 R CB -0.441 29.866 30.300 0.012 0.000 0.851 91 R HN 0.426 nan 8.270 nan 0.000 0.434 92 M N -0.149 119.466 119.600 0.024 0.000 2.117 92 M HA -0.120 4.358 4.480 -0.003 0.000 0.262 92 M C 2.208 178.529 176.300 0.035 0.000 1.065 92 M CA 2.026 57.344 55.300 0.029 0.000 1.114 92 M CB -0.253 32.365 32.600 0.031 0.000 1.361 92 M HN 0.142 nan 8.290 nan 0.000 0.408 93 T N 0.491 115.070 114.554 0.043 0.000 2.652 93 T HA -0.147 4.201 4.350 -0.003 0.000 0.267 93 T C 1.966 176.697 174.700 0.051 0.000 1.039 93 T CA 1.701 63.834 62.100 0.055 0.000 1.153 93 T CB -0.569 68.341 68.868 0.069 0.000 0.863 93 T HN 0.507 nan 8.240 nan 0.000 0.428 94 A N 1.286 124.132 122.820 0.044 0.000 1.933 94 A HA -0.006 4.312 4.320 -0.003 0.000 0.218 94 A C 2.235 179.839 177.584 0.033 0.000 1.175 94 A CA 1.414 53.477 52.037 0.044 0.000 0.628 94 A CB -0.632 18.384 19.000 0.027 0.000 0.814 94 A HN 0.495 nan 8.150 nan 0.000 0.444 95 M N -1.288 118.327 119.600 0.025 0.000 2.595 95 M HA 0.148 4.626 4.480 -0.003 0.000 0.248 95 M C 1.254 177.563 176.300 0.015 0.000 1.119 95 M CA 0.701 56.012 55.300 0.018 0.000 1.079 95 M CB 0.042 32.652 32.600 0.016 0.000 1.472 95 M HN 0.607 nan 8.290 nan 0.000 0.501 96 G N 2.216 111.027 108.800 0.018 0.000 2.246 96 G HA2 -0.234 3.723 3.960 -0.003 0.000 0.273 96 G HA3 -0.234 3.723 3.960 -0.003 0.000 0.273 96 G C -0.283 174.630 174.900 0.022 0.000 1.055 96 G CA 0.100 45.209 45.100 0.015 0.000 0.851 96 G HN 0.504 nan 8.290 nan 0.000 0.500 97 Q N -0.764 119.053 119.800 0.027 0.000 2.240 97 Q HA 0.762 5.100 4.340 -0.003 0.000 0.260 97 Q C 0.747 176.767 176.000 0.033 0.000 1.018 97 Q CA -0.402 55.416 55.803 0.026 0.000 0.898 97 Q CB 1.499 30.250 28.738 0.021 0.000 1.301 97 Q HN 0.757 nan 8.270 nan 0.000 0.469 98 A N 1.262 124.098 122.820 0.028 0.000 2.386 98 A HA 0.108 4.426 4.320 -0.003 0.000 0.246 98 A C 0.234 177.838 177.584 0.034 0.000 1.089 98 A CA -0.001 52.054 52.037 0.030 0.000 0.790 98 A CB 0.002 19.015 19.000 0.020 0.000 1.042 98 A HN 0.943 nan 8.150 nan 0.000 0.497 99 N N -2.192 116.530 118.700 0.037 0.000 2.818 99 N HA -0.160 4.578 4.740 -0.003 0.000 0.250 99 N C -0.067 175.468 175.510 0.043 0.000 1.108 99 N CA 0.966 54.040 53.050 0.039 0.000 0.745 99 N CB -1.530 36.978 38.487 0.034 0.000 1.104 99 N HN 1.193 nan 8.380 nan 0.000 0.557 100 A N 0.574 123.423 122.820 0.048 0.000 2.309 100 A HA 0.782 5.100 4.320 -0.003 0.000 0.298 100 A C 0.517 178.132 177.584 0.052 0.000 1.165 100 A CA -0.413 51.655 52.037 0.051 0.000 0.821 100 A CB 0.704 19.740 19.000 0.060 0.000 1.102 100 A HN 0.392 nan 8.150 nan 0.000 0.500 101 L N -1.175 120.075 121.223 0.045 0.000 2.568 101 L HA 0.953 5.291 4.340 -0.003 0.000 0.257 101 L C -0.447 176.438 176.870 0.024 0.000 1.024 101 L CA -1.100 53.763 54.840 0.039 0.000 0.854 101 L CB 1.835 43.921 42.059 0.046 0.000 1.460 101 L HN 0.773 nan 8.230 nan 0.000 0.409 102 A N 1.303 124.127 122.820 0.007 0.000 2.318 102 A HA 0.884 5.202 4.320 -0.003 0.000 0.324 102 A C -0.807 176.741 177.584 -0.061 0.000 1.170 102 A CA -0.631 51.397 52.037 -0.015 0.000 0.810 102 A CB 1.655 20.649 19.000 -0.009 0.000 1.198 102 A HN 0.563 nan 8.150 nan 0.000 0.484 103 V N 2.642 122.505 119.914 -0.086 0.000 2.789 103 V HA 0.677 4.795 4.120 -0.003 0.000 0.311 103 V C -0.985 174.983 176.094 -0.211 0.000 1.073 103 V CA -0.515 61.672 62.300 -0.188 0.000 0.921 103 V CB 1.684 33.445 31.823 -0.104 0.000 1.009 103 V HN 0.941 nan 8.190 nan 0.000 0.426 104 L N 3.657 124.670 121.223 -0.351 0.000 2.455 104 L HA 0.999 5.337 4.340 -0.003 0.000 0.264 104 L C -0.576 176.093 176.870 -0.335 0.000 0.968 104 L CA -0.206 54.476 54.840 -0.264 0.000 0.827 104 L CB 1.958 43.899 42.059 -0.197 0.000 1.317 104 L HN 0.847 nan 8.230 nan 0.000 0.407 105 A N 3.971 126.689 122.820 -0.170 0.000 2.414 105 A HA 0.888 5.206 4.320 -0.003 0.000 0.306 105 A C -1.665 175.951 177.584 0.053 0.000 1.054 105 A CA -0.569 51.444 52.037 -0.041 0.000 0.724 105 A CB 1.966 20.979 19.000 0.022 0.000 1.267 105 A HN 0.600 nan 8.150 nan 0.000 0.418 106 V N 1.404 121.319 119.914 0.001 0.000 2.531 106 V HA 0.788 4.906 4.120 -0.003 0.000 0.301 106 V C 0.567 176.656 176.094 -0.008 0.000 1.034 106 V CA 0.123 62.349 62.300 -0.124 0.000 0.865 106 V CB 1.597 33.055 31.823 -0.608 0.000 0.995 106 V HN 1.342 nan 8.190 nan 0.000 0.424 107 G N 1.862 110.517 108.800 -0.241 0.000 2.730 107 G HA2 0.581 4.539 3.960 -0.003 0.000 0.289 107 G HA3 0.581 4.539 3.960 -0.003 0.000 0.289 107 G C -1.117 173.588 174.900 -0.324 0.000 1.341 107 G CA -0.706 44.190 45.100 -0.340 0.000 0.932 107 G HN 0.539 nan 8.290 nan 0.000 0.481 108 D N 0.172 120.439 120.400 -0.221 0.000 2.474 108 D HA 0.017 4.655 4.640 -0.003 0.000 0.232 108 D C 0.701 176.864 176.300 -0.229 0.000 1.177 108 D CA 0.545 54.444 54.000 -0.170 0.000 0.876 108 D CB 0.837 41.573 40.800 -0.106 0.000 1.208 108 D HN 0.381 nan 8.370 nan 0.000 0.464 109 K N 0.207 120.519 120.400 -0.147 0.000 2.472 109 K HA 0.132 4.450 4.320 -0.003 0.000 0.280 109 K C 0.945 177.467 176.600 -0.131 0.000 1.028 109 K CA 0.733 56.940 56.287 -0.134 0.000 1.045 109 K CB 0.021 32.474 32.500 -0.077 0.000 0.902 109 K HN 0.615 nan 8.250 nan 0.000 0.478 110 G N 2.971 111.686 108.800 -0.141 0.000 2.159 110 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.256 110 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.256 110 G C 0.946 175.784 174.900 -0.105 0.000 0.977 110 G CA 0.247 45.291 45.100 -0.093 0.000 0.652 110 G HN 0.773 nan 8.290 nan 0.000 0.531 111 C N -0.171 118.994 119.300 -0.225 0.000 2.450 111 C HA 0.459 4.917 4.460 -0.003 0.000 0.279 111 C C 1.441 176.453 174.990 0.036 0.000 1.335 111 C CA 0.479 59.386 59.018 -0.185 0.000 1.749 111 C CB -0.889 26.630 27.740 -0.369 0.000 1.963 111 C HN 0.391 nan 8.230 nan 0.000 0.501 112 F N 1.455 121.402 119.950 -0.006 0.000 2.415 112 F HA 0.420 4.944 4.527 -0.004 0.000 0.348 112 F C 0.134 175.932 175.800 -0.003 0.000 1.119 112 F CA -1.367 56.630 58.000 -0.005 0.000 1.069 112 F CB 0.781 39.776 39.000 -0.009 0.000 1.124 112 F HN -0.091 nan 8.300 nan 0.000 0.472 113 L N 4.880 126.218 121.223 0.193 0.000 2.640 113 L HA -0.102 4.236 4.340 -0.003 0.000 0.280 113 L C 0.553 177.480 176.870 0.094 0.000 1.229 113 L CA 0.397 55.299 54.840 0.103 0.000 0.919 113 L CB -0.060 42.037 42.059 0.064 0.000 1.168 113 L HN 0.561 nan 8.230 nan 0.000 0.496 114 N N 4.988 123.730 118.700 0.070 0.000 2.739 114 N HA 0.170 4.907 4.740 -0.003 0.000 0.266 114 N C -0.645 174.886 175.510 0.035 0.000 1.168 114 N CA 0.074 53.157 53.050 0.056 0.000 1.055 114 N CB 0.320 38.835 38.487 0.048 0.000 1.393 114 N HN 0.794 nan 8.380 nan 0.000 0.514 115 A N 4.096 126.932 122.820 0.026 0.000 2.450 115 A HA 0.391 4.709 4.320 -0.003 0.000 0.255 115 A C -2.038 175.547 177.584 0.001 0.000 1.096 115 A CA -0.989 51.053 52.037 0.009 0.000 0.778 115 A CB 0.112 19.110 19.000 -0.003 0.000 1.031 115 A HN 0.459 nan 8.150 nan 0.000 0.494 116 P HA 0.091 nan 4.420 nan 0.000 0.270 116 P C -0.570 176.710 177.300 -0.034 0.000 1.223 116 P CA -0.211 62.881 63.100 -0.013 0.000 0.785 116 P CB 0.459 32.152 31.700 -0.011 0.000 0.923 117 D N 2.136 122.509 120.400 -0.046 0.000 2.470 117 D HA 0.195 4.833 4.640 -0.003 0.000 0.226 117 D C -0.113 176.110 176.300 -0.129 0.000 1.196 117 D CA 0.189 54.141 54.000 -0.080 0.000 0.979 117 D CB -0.590 40.166 40.800 -0.073 0.000 1.059 117 D HN 0.267 nan 8.370 nan 0.000 0.515 118 M N 0.246 119.759 119.600 -0.145 0.000 2.948 118 M HA 0.441 4.919 4.480 -0.003 0.000 0.278 118 M C -0.989 175.178 176.300 -0.223 0.000 1.293 118 M CA -1.041 54.136 55.300 -0.203 0.000 0.777 118 M CB 1.522 34.069 32.600 -0.088 0.000 1.713 118 M HN -0.155 nan 8.290 nan 0.000 0.444 119 Y N 1.059 121.335 120.300 -0.039 0.000 2.326 119 Y HA 0.532 5.081 4.550 -0.002 0.000 0.333 119 Y C 0.083 175.959 175.900 -0.039 0.000 1.240 119 Y CA -0.280 57.794 58.100 -0.042 0.000 1.365 119 Y CB 1.169 39.597 38.460 -0.053 0.000 1.289 119 Y HN 0.564 nan 8.280 nan 0.000 0.548 120 M N 3.030 122.723 119.600 0.156 0.000 2.267 120 M HA 0.257 4.735 4.480 -0.003 0.000 0.289 120 M C -1.262 175.054 176.300 0.026 0.000 1.043 120 M CA -0.563 54.775 55.300 0.064 0.000 0.928 120 M CB 1.604 34.221 32.600 0.027 0.000 1.613 120 M HN 0.729 nan 8.290 nan 0.000 0.450 121 E N 4.662 124.858 120.200 -0.006 0.000 2.344 121 E HA 0.209 4.557 4.350 -0.003 0.000 0.270 121 E C -1.249 175.301 176.600 -0.084 0.000 1.021 121 E CA 0.262 56.617 56.400 -0.076 0.000 0.887 121 E CB 0.853 30.535 29.700 -0.029 0.000 0.997 121 E HN 0.587 nan 8.360 nan 0.000 0.429 122 K N 3.701 123.992 120.400 -0.181 0.000 2.318 122 K HA 0.517 4.835 4.320 -0.003 0.000 0.249 122 K C -1.244 175.312 176.600 -0.072 0.000 0.942 122 K CA -1.057 55.168 56.287 -0.104 0.000 0.808 122 K CB 1.804 34.248 32.500 -0.094 0.000 1.189 122 K HN 0.254 nan 8.250 nan 0.000 0.428 123 L N 3.528 124.774 121.223 0.039 0.000 2.482 123 L HA 0.537 4.875 4.340 -0.003 0.000 0.269 123 L C -1.806 175.093 176.870 0.049 0.000 0.967 123 L CA -0.286 54.627 54.840 0.123 0.000 0.851 123 L CB 1.164 43.339 42.059 0.193 0.000 1.242 123 L HN 0.632 nan 8.230 nan 0.000 0.404 124 I N 5.815 126.404 120.570 0.031 0.000 2.533 124 I HA 0.733 4.901 4.170 -0.003 0.000 0.290 124 I C -0.563 175.550 176.117 -0.006 0.000 1.056 124 I CA -0.959 60.341 61.300 -0.000 0.000 1.057 124 I CB 2.226 40.214 38.000 -0.020 0.000 1.240 124 I HN 0.480 nan 8.210 nan 0.000 0.423 125 V N 1.816 121.721 119.914 -0.015 0.000 3.141 125 V HA 0.947 5.065 4.120 -0.003 0.000 0.312 125 V C 0.081 176.159 176.094 -0.027 0.000 1.157 125 V CA -0.547 61.741 62.300 -0.021 0.000 1.041 125 V CB 1.452 33.263 31.823 -0.019 0.000 1.071 125 V HN 0.753 nan 8.190 nan 0.000 0.441 126 G N 0.018 108.801 108.800 -0.029 0.000 2.557 126 G HA2 0.578 4.536 3.960 -0.003 0.000 0.292 126 G HA3 0.578 4.536 3.960 -0.003 0.000 0.292 126 G C -1.805 173.081 174.900 -0.024 0.000 1.237 126 G CA -1.044 44.038 45.100 -0.029 0.000 0.978 126 G HN 0.644 nan 8.290 nan 0.000 0.498 127 P HA -0.086 nan 4.420 nan 0.000 0.216 127 P C 1.946 179.238 177.300 -0.015 0.000 1.150 127 P CA 1.686 64.776 63.100 -0.017 0.000 0.843 127 P CB 0.004 31.695 31.700 -0.015 0.000 0.787 128 G N -0.661 108.129 108.800 -0.016 0.000 2.586 128 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.215 128 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.215 128 G C 1.125 176.015 174.900 -0.017 0.000 1.128 128 G CA 0.740 45.831 45.100 -0.015 0.000 0.774 128 G HN 0.424 nan 8.290 nan 0.000 0.543 129 A N -0.641 122.168 122.820 -0.018 0.000 2.609 129 A HA 0.452 4.770 4.320 -0.003 0.000 0.286 129 A C 0.721 178.296 177.584 -0.015 0.000 1.138 129 A CA -0.320 51.706 52.037 -0.018 0.000 0.960 129 A CB 0.094 19.081 19.000 -0.022 0.000 1.208 129 A HN 0.221 nan 8.150 nan 0.000 0.541 130 K N 0.398 120.789 120.400 -0.014 0.000 2.448 130 K HA 0.323 4.641 4.320 -0.003 0.000 0.278 130 K C 1.196 177.791 176.600 -0.009 0.000 1.009 130 K CA 1.249 57.529 56.287 -0.011 0.000 0.995 130 K CB 0.022 32.516 32.500 -0.010 0.000 0.917 130 K HN 0.949 nan 8.250 nan 0.000 0.481 131 G N 2.311 111.107 108.800 -0.007 0.000 2.176 131 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.253 131 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.253 131 G C 0.533 175.429 174.900 -0.008 0.000 0.979 131 G CA 0.695 45.792 45.100 -0.006 0.000 0.641 131 G HN 0.775 nan 8.290 nan 0.000 0.530 132 T N -1.409 113.139 114.554 -0.010 0.000 3.054 132 T HA 0.603 4.951 4.350 -0.003 0.000 0.255 132 T C 1.007 175.699 174.700 -0.014 0.000 1.035 132 T CA 0.473 62.565 62.100 -0.013 0.000 0.941 132 T CB -0.036 68.823 68.868 -0.016 0.000 1.026 132 T HN 1.277 nan 8.240 nan 0.000 0.533 133 I N -1.697 118.867 120.570 -0.009 0.000 2.750 133 I HA 0.886 5.054 4.170 -0.003 0.000 0.308 133 I C -1.497 174.619 176.117 -0.002 0.000 1.016 133 I CA -1.065 60.230 61.300 -0.007 0.000 1.098 133 I CB 2.077 40.077 38.000 0.000 0.000 1.279 133 I HN -0.168 nan 8.210 nan 0.000 0.454 134 D N 3.945 124.344 120.400 -0.001 0.000 2.419 134 D HA 0.231 4.869 4.640 -0.003 0.000 0.219 134 D C 0.016 176.321 176.300 0.009 0.000 1.349 134 D CA -0.449 53.554 54.000 0.005 0.000 0.964 134 D CB 1.624 42.424 40.800 -0.001 0.000 1.463 134 D HN 0.729 nan 8.370 nan 0.000 0.573 135 L N 2.941 124.179 121.223 0.025 0.000 2.450 135 L HA -0.039 4.299 4.340 -0.003 0.000 0.224 135 L C 1.398 178.284 176.870 0.027 0.000 1.149 135 L CA 0.759 55.623 54.840 0.040 0.000 0.816 135 L CB -0.183 41.914 42.059 0.062 0.000 0.932 135 L HN 0.398 nan 8.230 nan 0.000 0.449 136 N N -0.941 117.769 118.700 0.015 0.000 2.457 136 N HA 0.034 4.772 4.740 -0.003 0.000 0.180 136 N C 0.247 175.757 175.510 0.001 0.000 1.050 136 N CA 0.095 53.151 53.050 0.010 0.000 0.906 136 N CB 0.242 38.733 38.487 0.008 0.000 0.968 136 N HN 0.224 nan 8.380 nan 0.000 0.445 137 L N 1.219 122.439 121.223 -0.006 0.000 2.399 137 L HA 0.375 4.713 4.340 -0.003 0.000 0.266 137 L C -2.102 174.749 176.870 -0.031 0.000 1.114 137 L CA -2.127 52.702 54.840 -0.018 0.000 0.804 137 L CB 0.387 42.432 42.059 -0.023 0.000 1.146 137 L HN -0.226 nan 8.230 nan 0.000 0.451 138 P HA -0.066 nan 4.420 nan 0.000 0.265 138 P C 0.503 177.744 177.300 -0.099 0.000 1.187 138 P CA -0.248 62.817 63.100 -0.059 0.000 0.766 138 P CB 0.558 32.228 31.700 -0.050 0.000 0.820 139 L N 4.614 125.744 121.223 -0.155 0.000 1.997 139 L HA -0.290 4.048 4.340 -0.003 0.000 0.216 139 L C 2.155 178.911 176.870 -0.189 0.000 1.074 139 L CA 2.677 57.359 54.840 -0.263 0.000 0.763 139 L CB -1.623 40.194 42.059 -0.404 0.000 0.890 139 L HN 0.467 nan 8.230 nan 0.000 0.434 140 A N -0.948 121.789 122.820 -0.139 0.000 1.917 140 A HA -0.275 4.043 4.320 -0.003 0.000 0.219 140 A C 2.054 179.588 177.584 -0.083 0.000 1.182 140 A CA 2.116 54.091 52.037 -0.102 0.000 0.633 140 A CB -0.958 17.997 19.000 -0.074 0.000 0.819 140 A HN 0.624 nan 8.150 nan 0.000 0.448 141 D N -0.082 120.275 120.400 -0.073 0.000 2.097 141 D HA -0.136 4.502 4.640 -0.003 0.000 0.195 141 D C 1.723 177.988 176.300 -0.059 0.000 0.989 141 D CA 1.140 55.106 54.000 -0.056 0.000 0.827 141 D CB -0.443 40.330 40.800 -0.046 0.000 0.966 141 D HN 0.397 nan 8.370 nan 0.000 0.456 142 N N 0.808 119.463 118.700 -0.074 0.000 2.061 142 N HA -0.127 4.611 4.740 -0.003 0.000 0.193 142 N C 2.184 177.651 175.510 -0.072 0.000 1.030 142 N CA 0.666 53.673 53.050 -0.071 0.000 0.856 142 N CB -0.369 38.066 38.487 -0.087 0.000 1.023 142 N HN 0.268 nan 8.380 nan 0.000 0.424 143 L N 0.936 122.104 121.223 -0.092 0.000 2.056 143 L HA -0.091 4.247 4.340 -0.003 0.000 0.207 143 L C 2.554 179.386 176.870 -0.063 0.000 1.078 143 L CA 0.918 55.708 54.840 -0.083 0.000 0.749 143 L CB -0.358 41.641 42.059 -0.100 0.000 0.901 143 L HN 0.116 nan 8.230 nan 0.000 0.433 144 R N 0.178 120.644 120.500 -0.058 0.000 2.094 144 R HA -0.174 4.164 4.340 -0.003 0.000 0.239 144 R C 2.159 178.436 176.300 -0.039 0.000 1.137 144 R CA 1.727 57.800 56.100 -0.045 0.000 0.943 144 R CB -0.587 29.689 30.300 -0.040 0.000 0.850 144 R HN 0.412 nan 8.270 nan 0.000 0.433 145 N N 0.319 118.996 118.700 -0.038 0.000 2.104 145 N HA -0.133 4.605 4.740 -0.003 0.000 0.190 145 N C 1.900 177.392 175.510 -0.031 0.000 1.024 145 N CA 1.214 54.245 53.050 -0.031 0.000 0.853 145 N CB -0.386 38.084 38.487 -0.029 0.000 1.008 145 N HN 0.040 nan 8.380 nan 0.000 0.424 146 V N 1.424 121.317 119.914 -0.036 0.000 2.307 146 V HA -0.152 3.966 4.120 -0.003 0.000 0.245 146 V C 2.431 178.503 176.094 -0.036 0.000 1.045 146 V CA 1.729 64.008 62.300 -0.035 0.000 1.024 146 V CB -1.006 30.793 31.823 -0.040 0.000 0.651 146 V HN 0.291 nan 8.190 nan 0.000 0.449 147 A N 0.083 122.879 122.820 -0.040 0.000 1.902 147 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 147 A C 2.431 179.997 177.584 -0.031 0.000 1.181 147 A CA 2.170 54.184 52.037 -0.038 0.000 0.623 147 A CB -0.803 18.173 19.000 -0.041 0.000 0.818 147 A HN 0.572 nan 8.150 nan 0.000 0.443 148 A N -0.081 122.722 122.820 -0.028 0.000 1.883 148 A HA 0.120 4.438 4.320 -0.003 0.000 0.217 148 A C 2.526 180.098 177.584 -0.021 0.000 1.186 148 A CA 2.251 54.275 52.037 -0.023 0.000 0.624 148 A CB -1.093 17.894 19.000 -0.022 0.000 0.822 148 A HN 1.120 nan 8.150 nan 0.000 0.444 149 A N -0.480 122.327 122.820 -0.022 0.000 1.933 149 A HA -0.004 4.314 4.320 -0.003 0.000 0.218 149 A C 2.019 179.592 177.584 -0.019 0.000 1.175 149 A CA 1.455 53.481 52.037 -0.019 0.000 0.628 149 A CB -0.529 18.460 19.000 -0.019 0.000 0.814 149 A HN 0.478 nan 8.150 nan 0.000 0.444 150 L N -1.132 120.077 121.223 -0.023 0.000 2.554 150 L HA 0.140 4.478 4.340 -0.003 0.000 0.226 150 L C 1.607 178.464 176.870 -0.021 0.000 1.137 150 L CA 0.472 55.298 54.840 -0.023 0.000 0.863 150 L CB -0.434 41.607 42.059 -0.030 0.000 0.985 150 L HN 0.587 nan 8.230 nan 0.000 0.451 151 G N 1.594 110.382 108.800 -0.020 0.000 2.221 151 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.265 151 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.265 151 G C 0.146 175.035 174.900 -0.018 0.000 1.041 151 G CA 0.639 45.729 45.100 -0.017 0.000 0.807 151 G HN 0.523 nan 8.290 nan 0.000 0.502 152 K N -0.593 119.794 120.400 -0.022 0.000 2.395 152 K HA 0.781 5.099 4.320 -0.003 0.000 0.247 152 K C -2.891 173.694 176.600 -0.025 0.000 0.973 152 K CA -2.319 53.954 56.287 -0.023 0.000 0.828 152 K CB 2.985 35.468 32.500 -0.028 0.000 1.272 152 K HN -0.002 nan 8.250 nan 0.000 0.439 153 P HA -0.037 nan 4.420 nan 0.000 0.269 153 P C 0.779 178.061 177.300 -0.030 0.000 1.215 153 P CA -0.530 62.556 63.100 -0.023 0.000 0.780 153 P CB 0.583 32.271 31.700 -0.019 0.000 0.898 154 L N 3.088 124.292 121.223 -0.031 0.000 2.079 154 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 154 L C 2.330 179.177 176.870 -0.039 0.000 1.081 154 L CA 2.604 57.421 54.840 -0.038 0.000 0.752 154 L CB -1.497 40.540 42.059 -0.036 0.000 0.896 154 L HN 0.488 nan 8.230 nan 0.000 0.433 155 S N -1.807 113.875 115.700 -0.030 0.000 2.474 155 S HA -0.082 4.386 4.470 -0.003 0.000 0.235 155 S C 1.463 176.045 174.600 -0.030 0.000 0.997 155 S CA 0.946 59.131 58.200 -0.026 0.000 0.949 155 S CB -0.404 62.787 63.200 -0.016 0.000 0.766 155 S HN 0.527 nan 8.310 nan 0.000 0.517 156 E N 0.409 120.588 120.200 -0.035 0.000 2.501 156 E HA 0.357 4.705 4.350 -0.003 0.000 0.201 156 E C -0.170 176.390 176.600 -0.067 0.000 1.016 156 E CA -0.283 56.091 56.400 -0.042 0.000 0.920 156 E CB 0.063 29.746 29.700 -0.029 0.000 1.023 156 E HN 0.459 nan 8.360 nan 0.000 0.474 157 L N 1.542 122.721 121.223 -0.073 0.000 2.410 157 L HA 0.141 4.479 4.340 -0.003 0.000 0.273 157 L C -0.248 176.535 176.870 -0.144 0.000 1.152 157 L CA 0.575 55.358 54.840 -0.096 0.000 0.855 157 L CB 0.920 42.931 42.059 -0.080 0.000 1.129 157 L HN -0.200 nan 8.230 nan 0.000 0.463 158 T N 4.767 119.200 114.554 -0.202 0.000 2.772 158 T HA 0.511 4.859 4.350 -0.003 0.000 0.288 158 T C -0.590 173.944 174.700 -0.277 0.000 0.994 158 T CA -0.417 61.475 62.100 -0.346 0.000 0.951 158 T CB 1.145 69.663 68.868 -0.585 0.000 0.933 158 T HN 0.315 nan 8.240 nan 0.000 0.447 159 V N 3.316 123.097 119.914 -0.221 0.000 2.398 159 V HA 0.545 4.663 4.120 -0.003 0.000 0.286 159 V C 0.583 176.632 176.094 -0.075 0.000 1.026 159 V CA -0.669 61.562 62.300 -0.113 0.000 0.868 159 V CB 1.715 33.505 31.823 -0.054 0.000 0.982 159 V HN 0.899 nan 8.190 nan 0.000 0.443 160 T N 5.716 120.255 114.554 -0.026 0.000 2.902 160 T HA 0.795 5.143 4.350 -0.003 0.000 0.283 160 T C -0.833 173.885 174.700 0.031 0.000 1.009 160 T CA -0.313 61.820 62.100 0.054 0.000 1.051 160 T CB 0.845 69.770 68.868 0.095 0.000 0.999 160 T HN 0.638 nan 8.240 nan 0.000 0.474 161 I N 3.595 124.189 120.570 0.039 0.000 2.842 161 I HA 0.421 4.589 4.170 -0.003 0.000 0.297 161 I C -1.364 174.781 176.117 0.046 0.000 1.380 161 I CA -1.132 60.150 61.300 -0.031 0.000 1.018 161 I CB 1.628 39.571 38.000 -0.094 0.000 1.311 161 I HN 0.592 nan 8.210 nan 0.000 0.439 162 L N 6.091 127.371 121.223 0.095 0.000 2.513 162 L HA 0.261 4.599 4.340 -0.003 0.000 0.272 162 L C 0.713 177.730 176.870 0.245 0.000 1.187 162 L CA -0.197 54.754 54.840 0.186 0.000 0.895 162 L CB 0.904 43.095 42.059 0.220 0.000 1.147 162 L HN 0.748 nan 8.230 nan 0.000 0.483 163 A N 5.937 128.836 122.820 0.131 0.000 2.906 163 A HA 0.291 4.609 4.320 -0.003 0.000 0.289 163 A C -0.054 177.564 177.584 0.058 0.000 1.675 163 A CA -0.216 51.880 52.037 0.098 0.000 1.372 163 A CB -0.564 18.472 19.000 0.061 0.000 1.091 163 A HN 0.576 nan 8.150 nan 0.000 0.579 164 K N 1.940 122.363 120.400 0.039 0.000 2.477 164 K HA 0.373 4.691 4.320 -0.003 0.000 0.255 164 K C -2.497 174.049 176.600 -0.090 0.000 0.952 164 K CA -1.945 54.298 56.287 -0.072 0.000 0.826 164 K CB 1.705 34.079 32.500 -0.210 0.000 1.331 164 K HN -0.009 nan 8.250 nan 0.000 0.437 165 P HA -0.227 nan 4.420 nan 0.000 0.217 165 P C 1.027 178.272 177.300 -0.092 0.000 1.151 165 P CA 1.518 64.579 63.100 -0.064 0.000 0.849 165 P CB 0.122 31.788 31.700 -0.056 0.000 0.787 166 R N -0.776 119.602 120.500 -0.203 0.000 2.200 166 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 166 R C 1.249 177.492 176.300 -0.094 0.000 1.127 166 R CA 1.672 57.636 56.100 -0.226 0.000 0.989 166 R CB -1.468 28.590 30.300 -0.404 0.000 0.869 166 R HN 0.390 nan 8.270 nan 0.000 0.459 167 H N -0.177 118.875 119.070 -0.029 0.000 2.586 167 H HA 0.128 4.682 4.556 -0.003 0.000 0.273 167 H C 0.746 176.085 175.328 0.019 0.000 0.997 167 H CA -0.471 55.579 56.048 0.003 0.000 1.177 167 H CB 0.426 30.190 29.762 0.004 0.000 1.471 167 H HN 0.231 nan 8.280 nan 0.000 0.538 168 D N 1.526 121.989 120.400 0.106 0.000 2.106 168 D HA -0.193 4.445 4.640 -0.003 0.000 0.191 168 D C 2.345 178.683 176.300 0.063 0.000 0.997 168 D CA 1.464 55.505 54.000 0.069 0.000 0.834 168 D CB -0.259 40.563 40.800 0.035 0.000 0.956 168 D HN 0.431 nan 8.370 nan 0.000 0.448 169 A N 0.807 123.662 122.820 0.058 0.000 1.865 169 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 169 A C 2.550 180.163 177.584 0.050 0.000 1.191 169 A CA 2.713 54.778 52.037 0.046 0.000 0.623 169 A CB -0.999 18.025 19.000 0.039 0.000 0.826 169 A HN 0.240 nan 8.150 nan 0.000 0.444 170 V N -1.988 117.972 119.914 0.078 0.000 2.515 170 V HA -0.166 3.952 4.120 -0.003 0.000 0.250 170 V C 2.232 178.351 176.094 0.042 0.000 1.058 170 V CA 1.796 64.133 62.300 0.061 0.000 1.064 170 V CB -0.930 30.968 31.823 0.125 0.000 0.675 170 V HN 0.471 nan 8.190 nan 0.000 0.461 171 I N 1.260 121.868 120.570 0.062 0.000 2.252 171 I HA -0.144 4.024 4.170 -0.003 0.000 0.245 171 I C 2.922 179.057 176.117 0.031 0.000 1.102 171 I CA 1.644 62.973 61.300 0.049 0.000 1.385 171 I CB -0.574 37.466 38.000 0.068 0.000 1.064 171 I HN 0.361 nan 8.210 nan 0.000 0.414 172 A N 0.067 122.905 122.820 0.030 0.000 1.933 172 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 172 A C 2.300 179.888 177.584 0.007 0.000 1.175 172 A CA 1.813 53.861 52.037 0.019 0.000 0.628 172 A CB -0.622 18.390 19.000 0.020 0.000 0.814 172 A HN 0.499 nan 8.150 nan 0.000 0.444 173 E N -0.462 119.740 120.200 0.003 0.000 2.058 173 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 173 E C 2.048 178.633 176.600 -0.025 0.000 0.997 173 E CA 1.616 58.007 56.400 -0.014 0.000 0.801 173 E CB -0.220 29.466 29.700 -0.023 0.000 0.746 173 E HN 0.659 nan 8.360 nan 0.000 0.450 174 M N 0.066 119.649 119.600 -0.027 0.000 2.175 174 M HA -0.187 4.291 4.480 -0.003 0.000 0.264 174 M C 2.401 178.689 176.300 -0.021 0.000 1.063 174 M CA 1.487 56.765 55.300 -0.037 0.000 1.119 174 M CB -0.124 32.454 32.600 -0.038 0.000 1.377 174 M HN 0.143 nan 8.290 nan 0.000 0.415 175 Q N 0.098 119.895 119.800 -0.005 0.000 2.079 175 Q HA -0.207 4.131 4.340 -0.003 0.000 0.200 175 Q C 2.502 178.500 176.000 -0.003 0.000 0.974 175 Q CA 2.176 57.981 55.803 0.003 0.000 0.840 175 Q CB -0.344 28.403 28.738 0.015 0.000 0.898 175 Q HN 0.684 nan 8.270 nan 0.000 0.430 176 Q N 0.256 120.053 119.800 -0.005 0.000 2.291 176 Q HA -0.128 4.210 4.340 -0.003 0.000 0.206 176 Q C 1.826 177.818 176.000 -0.014 0.000 0.976 176 Q CA 1.354 57.152 55.803 -0.008 0.000 0.875 176 Q CB -0.546 28.187 28.738 -0.008 0.000 0.927 176 Q HN 0.267 nan 8.270 nan 0.000 0.450 177 L N -0.981 120.229 121.223 -0.021 0.000 2.395 177 L HA 0.343 4.681 4.340 -0.003 0.000 0.218 177 L C 1.866 178.721 176.870 -0.025 0.000 1.130 177 L CA 1.766 56.589 54.840 -0.028 0.000 0.826 177 L CB 0.006 42.040 42.059 -0.042 0.000 0.941 177 L HN 0.660 nan 8.230 nan 0.000 0.451 178 G N -1.646 107.142 108.800 -0.019 0.000 2.176 178 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.232 178 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.232 178 G C 0.349 175.236 174.900 -0.021 0.000 0.986 178 G CA 0.162 45.252 45.100 -0.016 0.000 0.643 178 G HN 0.140 nan 8.290 nan 0.000 0.522 179 V N 1.281 121.177 119.914 -0.030 0.000 2.775 179 V HA 0.404 4.522 4.120 -0.003 0.000 0.299 179 V C 1.252 177.326 176.094 -0.033 0.000 1.062 179 V CA -0.248 62.026 62.300 -0.043 0.000 1.063 179 V CB 1.122 32.910 31.823 -0.057 0.000 0.994 179 V HN 0.412 nan 8.190 nan 0.000 0.483 180 R N 2.427 122.893 120.500 -0.058 0.000 2.340 180 R HA 0.504 4.842 4.340 -0.003 0.000 0.300 180 R C -1.063 175.198 176.300 -0.064 0.000 1.069 180 R CA -0.359 55.717 56.100 -0.040 0.000 0.984 180 R CB 0.959 31.209 30.300 -0.084 0.000 1.003 180 R HN 0.483 nan 8.270 nan 0.000 0.459 181 V N 5.011 124.964 119.914 0.065 0.000 2.378 181 V HA 0.287 4.405 4.120 -0.003 0.000 0.288 181 V C -0.814 175.480 176.094 0.333 0.000 1.016 181 V CA -0.620 61.742 62.300 0.104 0.000 0.840 181 V CB 1.066 32.937 31.823 0.079 0.000 0.994 181 V HN 0.558 nan 8.190 nan 0.000 0.431 182 F N 3.848 123.803 119.950 0.008 0.000 2.334 182 F HA 0.611 5.136 4.527 -0.004 0.000 0.365 182 F C 0.734 176.542 175.800 0.014 0.000 1.124 182 F CA -1.521 56.485 58.000 0.010 0.000 1.166 182 F CB 1.073 40.078 39.000 0.008 0.000 1.355 182 F HN 0.523 nan 8.300 nan 0.000 0.532 183 A N 6.498 129.422 122.820 0.173 0.000 2.366 183 A HA 0.634 4.952 4.320 -0.003 0.000 0.322 183 A C 0.044 177.676 177.584 0.080 0.000 1.397 183 A CA -0.515 51.589 52.037 0.111 0.000 0.984 183 A CB -0.461 18.594 19.000 0.092 0.000 1.149 183 A HN 0.686 nan 8.150 nan 0.000 0.540 184 I N 0.512 121.131 120.570 0.082 0.000 2.498 184 I HA 0.564 4.732 4.170 -0.003 0.000 0.301 184 I C -2.246 173.901 176.117 0.051 0.000 0.984 184 I CA -2.614 58.721 61.300 0.059 0.000 1.204 184 I CB 1.952 39.992 38.000 0.066 0.000 1.362 184 I HN 0.219 nan 8.210 nan 0.000 0.471 185 P HA -0.067 nan 4.420 nan 0.000 0.220 185 P C 0.014 177.334 177.300 0.034 0.000 1.152 185 P CA 1.107 64.225 63.100 0.030 0.000 0.812 185 P CB 0.040 31.752 31.700 0.019 0.000 0.792 186 D N -0.645 119.777 120.400 0.036 0.000 2.583 186 D HA 0.213 4.851 4.640 -0.003 0.000 0.256 186 D C 0.925 177.250 176.300 0.041 0.000 1.215 186 D CA -0.259 53.762 54.000 0.035 0.000 1.140 186 D CB -0.626 40.194 40.800 0.033 0.000 1.111 186 D HN -0.001 nan 8.370 nan 0.000 0.437 187 G N -0.755 108.069 108.800 0.040 0.000 2.613 187 G HA2 0.394 4.352 3.960 -0.003 0.000 0.303 187 G HA3 0.394 4.352 3.960 -0.003 0.000 0.303 187 G C -0.306 174.618 174.900 0.040 0.000 1.312 187 G CA -0.085 45.039 45.100 0.040 0.000 1.036 187 G HN 0.558 nan 8.290 nan 0.000 0.513 188 D N -1.832 118.589 120.400 0.034 0.000 2.469 188 D HA 0.037 4.675 4.640 -0.003 0.000 0.213 188 D C 1.826 178.135 176.300 0.015 0.000 1.135 188 D CA -0.079 53.936 54.000 0.024 0.000 0.834 188 D CB 0.231 41.040 40.800 0.016 0.000 1.009 188 D HN 0.125 nan 8.370 nan 0.000 0.507 189 V N 1.353 121.281 119.914 0.024 0.000 2.244 189 V HA -0.130 3.988 4.120 -0.003 0.000 0.244 189 V C 2.800 178.911 176.094 0.028 0.000 1.042 189 V CA 2.031 64.346 62.300 0.026 0.000 1.006 189 V CB -0.978 30.880 31.823 0.059 0.000 0.641 189 V HN 0.366 nan 8.190 nan 0.000 0.446 190 A N 0.137 122.989 122.820 0.052 0.000 1.908 190 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 190 A C 2.422 180.023 177.584 0.028 0.000 1.181 190 A CA 2.316 54.386 52.037 0.054 0.000 0.627 190 A CB -0.920 18.119 19.000 0.064 0.000 0.818 190 A HN 0.598 nan 8.150 nan 0.000 0.445 191 A N 0.392 123.230 122.820 0.030 0.000 1.908 191 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 191 A C 2.522 180.111 177.584 0.007 0.000 1.181 191 A CA 2.525 54.580 52.037 0.030 0.000 0.627 191 A CB -1.095 17.929 19.000 0.041 0.000 0.818 191 A HN 1.112 nan 8.150 nan 0.000 0.445 192 S N 0.177 115.870 115.700 -0.012 0.000 2.383 192 S HA -0.157 4.311 4.470 -0.003 0.000 0.229 192 S C 1.802 176.369 174.600 -0.056 0.000 1.030 192 S CA 1.559 59.738 58.200 -0.036 0.000 1.002 192 S CB -0.803 62.366 63.200 -0.052 0.000 0.829 192 S HN 0.490 nan 8.310 nan 0.000 0.467 193 I N 1.512 122.041 120.570 -0.068 0.000 2.493 193 I HA -0.089 4.079 4.170 -0.003 0.000 0.254 193 I C 2.224 178.313 176.117 -0.047 0.000 1.160 193 I CA 0.804 62.050 61.300 -0.091 0.000 1.445 193 I CB -0.455 37.472 38.000 -0.121 0.000 1.086 193 I HN 0.274 nan 8.210 nan 0.000 0.433 194 L N 0.557 121.769 121.223 -0.017 0.000 2.187 194 L HA -0.226 4.112 4.340 -0.003 0.000 0.213 194 L C 2.794 179.657 176.870 -0.011 0.000 1.100 194 L CA 1.872 56.713 54.840 0.002 0.000 0.765 194 L CB -1.278 40.798 42.059 0.030 0.000 0.904 194 L HN 0.466 nan 8.230 nan 0.000 0.437 195 T N -3.847 110.693 114.554 -0.024 0.000 2.849 195 T HA -0.199 4.149 4.350 -0.003 0.000 0.270 195 T C 1.540 176.221 174.700 -0.031 0.000 1.066 195 T CA 1.322 63.404 62.100 -0.031 0.000 1.130 195 T CB -0.715 68.132 68.868 -0.034 0.000 0.864 195 T HN 0.420 nan 8.240 nan 0.000 0.481 196 C N 1.288 120.567 119.300 -0.035 0.000 2.906 196 C HA 0.507 4.965 4.460 -0.003 0.000 0.274 196 C C 0.714 175.690 174.990 -0.022 0.000 1.257 196 C CA -0.830 58.168 59.018 -0.034 0.000 1.695 196 C CB -1.054 26.656 27.740 -0.049 0.000 1.958 196 C HN 0.513 nan 8.230 nan 0.000 0.619 197 M N 2.147 121.739 119.600 -0.015 0.000 2.063 197 M HA 0.245 4.723 4.480 -0.003 0.000 0.348 197 M C -1.683 174.618 176.300 0.001 0.000 1.180 197 M CA -1.913 53.386 55.300 -0.003 0.000 1.059 197 M CB 0.900 33.503 32.600 0.006 0.000 1.544 197 M HN -0.125 nan 8.290 nan 0.000 0.447 198 P HA -0.155 nan 4.420 nan 0.000 0.218 198 P C 0.429 177.733 177.300 0.007 0.000 1.146 198 P CA 1.375 64.475 63.100 0.001 0.000 0.813 198 P CB 0.288 31.989 31.700 0.002 0.000 0.778 199 D N -1.815 118.593 120.400 0.013 0.000 2.349 199 D HA 0.031 4.669 4.640 -0.003 0.000 0.215 199 D C 0.662 176.981 176.300 0.031 0.000 1.016 199 D CA 0.564 54.576 54.000 0.020 0.000 0.870 199 D CB -0.131 40.681 40.800 0.021 0.000 0.917 199 D HN 0.090 nan 8.370 nan 0.000 0.524 200 S N 0.268 115.986 115.700 0.031 0.000 2.562 200 S HA 0.078 4.546 4.470 -0.003 0.000 0.275 200 S C 1.133 175.756 174.600 0.038 0.000 1.281 200 S CA -0.484 57.746 58.200 0.050 0.000 1.045 200 S CB 1.339 64.567 63.200 0.046 0.000 0.962 200 S HN -0.036 nan 8.310 nan 0.000 0.503 201 E N 1.965 122.208 120.200 0.071 0.000 2.338 201 E HA -0.025 4.323 4.350 -0.003 0.000 0.197 201 E C 0.034 176.572 176.600 -0.103 0.000 1.007 201 E CA 0.386 56.794 56.400 0.014 0.000 0.849 201 E CB 0.071 29.828 29.700 0.095 0.000 0.774 201 E HN 0.416 nan 8.360 nan 0.000 0.506 202 V N 2.739 122.617 119.914 -0.061 0.000 2.521 202 V HA -0.062 4.056 4.120 -0.003 0.000 0.286 202 V C 0.744 176.783 176.094 -0.091 0.000 1.034 202 V CA 0.532 62.760 62.300 -0.121 0.000 1.045 202 V CB 1.017 32.826 31.823 -0.023 0.000 0.974 202 V HN 0.129 nan 8.190 nan 0.000 0.480 203 D N 2.958 123.287 120.400 -0.119 0.000 2.379 203 D HA 0.159 4.797 4.640 -0.003 0.000 0.218 203 D C 0.135 176.398 176.300 -0.061 0.000 1.006 203 D CA 0.801 54.753 54.000 -0.081 0.000 0.893 203 D CB 1.228 41.975 40.800 -0.088 0.000 1.019 203 D HN 0.389 nan 8.370 nan 0.000 0.503 204 V N 1.357 121.232 119.914 -0.065 0.000 2.841 204 V HA 0.383 4.501 4.120 -0.003 0.000 0.310 204 V C -0.803 175.281 176.094 -0.016 0.000 1.090 204 V CA -0.952 61.329 62.300 -0.032 0.000 0.930 204 V CB 3.164 34.970 31.823 -0.028 0.000 1.014 204 V HN -0.034 nan 8.190 nan 0.000 0.425 205 L N 3.920 125.146 121.223 0.006 0.000 2.322 205 L HA 0.762 5.100 4.340 -0.003 0.000 0.281 205 L C -1.627 175.275 176.870 0.053 0.000 1.014 205 L CA -0.432 54.415 54.840 0.011 0.000 0.815 205 L CB 1.585 43.637 42.059 -0.012 0.000 1.247 205 L HN 0.779 nan 8.230 nan 0.000 0.421 206 Y N 4.720 124.969 120.300 -0.085 0.000 2.492 206 Y HA 0.833 5.381 4.550 -0.003 0.000 0.346 206 Y C -0.174 175.625 175.900 -0.168 0.000 0.997 206 Y CA 0.125 58.162 58.100 -0.104 0.000 1.025 206 Y CB 2.127 40.524 38.460 -0.105 0.000 1.263 206 Y HN 0.858 nan 8.280 nan 0.000 0.454 207 G N 3.716 111.652 108.800 -1.441 0.000 2.353 207 G HA2 0.084 4.042 3.960 -0.003 0.000 0.424 207 G HA3 0.084 4.042 3.960 -0.003 0.000 0.424 207 G C -2.075 172.556 174.900 -0.449 0.000 1.320 207 G CA -0.829 43.585 45.100 -1.144 0.000 0.995 207 G HN 0.749 nan 8.290 nan 0.000 0.580 208 I N 1.890 122.474 120.570 0.023 0.000 2.312 208 I HA 0.581 4.749 4.170 -0.003 0.000 0.291 208 I C 1.151 177.324 176.117 0.094 0.000 1.031 208 I CA 0.598 61.924 61.300 0.043 0.000 1.293 208 I CB 0.975 38.948 38.000 -0.045 0.000 1.403 208 I HN 0.892 nan 8.210 nan 0.000 0.484 209 G N 3.734 112.598 108.800 0.106 0.000 3.166 209 G HA2 0.629 4.587 3.960 -0.003 0.000 0.267 209 G HA3 0.629 4.587 3.960 -0.003 0.000 0.267 209 G C -0.494 174.519 174.900 0.188 0.000 1.256 209 G CA -0.738 44.457 45.100 0.157 0.000 0.859 209 G HN 0.660 nan 8.290 nan 0.000 0.590 210 G N -0.734 108.119 108.800 0.088 0.000 2.432 210 G HA2 0.538 4.496 3.960 -0.003 0.000 0.257 210 G HA3 0.538 4.496 3.960 -0.003 0.000 0.257 210 G C 1.026 175.924 174.900 -0.004 0.000 1.238 210 G CA 0.873 45.976 45.100 0.006 0.000 0.838 210 G HN 1.070 nan 8.290 nan 0.000 0.547 211 A N 3.680 126.483 122.820 -0.029 0.000 1.872 211 A HA 0.095 4.413 4.320 -0.003 0.000 0.214 211 A C 0.422 177.988 177.584 -0.029 0.000 1.187 211 A CA 1.457 53.482 52.037 -0.020 0.000 0.614 211 A CB -0.839 18.148 19.000 -0.020 0.000 0.826 211 A HN 0.510 nan 8.150 nan 0.000 0.442 212 P HA -0.131 nan 4.420 nan 0.000 0.216 212 P C 0.911 178.180 177.300 -0.051 0.000 1.150 212 P CA 1.478 64.553 63.100 -0.041 0.000 0.837 212 P CB -0.039 31.639 31.700 -0.037 0.000 0.786 213 E N -0.648 119.529 120.200 -0.038 0.000 2.118 213 E HA -0.126 4.222 4.350 -0.003 0.000 0.195 213 E C 2.257 178.833 176.600 -0.040 0.000 0.992 213 E CA 1.591 57.972 56.400 -0.031 0.000 0.804 213 E CB -1.337 28.356 29.700 -0.011 0.000 0.741 213 E HN 0.230 nan 8.360 nan 0.000 0.458 214 G N 0.230 109.008 108.800 -0.037 0.000 2.418 214 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.217 214 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.217 214 G C 1.708 176.571 174.900 -0.063 0.000 1.158 214 G CA 0.883 45.959 45.100 -0.041 0.000 0.771 214 G HN 0.195 nan 8.290 nan 0.000 0.545 215 V N 0.646 120.514 119.914 -0.075 0.000 2.407 215 V HA -0.168 3.950 4.120 -0.003 0.000 0.248 215 V C 3.019 178.981 176.094 -0.220 0.000 1.055 215 V CA 1.411 63.640 62.300 -0.119 0.000 1.049 215 V CB -0.397 31.363 31.823 -0.104 0.000 0.662 215 V HN 0.249 nan 8.190 nan 0.000 0.455 216 V N -0.061 119.729 119.914 -0.205 0.000 2.287 216 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 216 V C 2.586 178.603 176.094 -0.129 0.000 1.053 216 V CA 2.399 64.584 62.300 -0.192 0.000 1.027 216 V CB -0.860 30.918 31.823 -0.074 0.000 0.646 216 V HN 0.556 nan 8.190 nan 0.000 0.447 217 S N 0.212 115.852 115.700 -0.100 0.000 2.365 217 S HA -0.250 4.218 4.470 -0.003 0.000 0.225 217 S C 2.244 176.771 174.600 -0.122 0.000 1.039 217 S CA 1.610 59.743 58.200 -0.113 0.000 1.033 217 S CB -0.632 62.521 63.200 -0.077 0.000 0.887 217 S HN 0.676 nan 8.310 nan 0.000 0.447 218 A N 1.529 124.289 122.820 -0.100 0.000 1.908 218 A HA -0.003 4.315 4.320 -0.003 0.000 0.218 218 A C 2.358 179.900 177.584 -0.070 0.000 1.181 218 A CA 1.927 53.922 52.037 -0.071 0.000 0.627 218 A CB -1.142 17.832 19.000 -0.043 0.000 0.818 218 A HN 0.542 nan 8.150 nan 0.000 0.445 219 A N -0.914 121.840 122.820 -0.109 0.000 1.877 219 A HA -0.018 4.300 4.320 -0.003 0.000 0.216 219 A C 2.364 179.916 177.584 -0.052 0.000 1.186 219 A CA 1.846 53.854 52.037 -0.048 0.000 0.620 219 A CB -1.119 17.769 19.000 -0.187 0.000 0.822 219 A HN 0.835 nan 8.150 nan 0.000 0.443 220 V N 0.264 120.079 119.914 -0.165 0.000 2.453 220 V HA -0.149 3.969 4.120 -0.003 0.000 0.247 220 V C 2.205 178.170 176.094 -0.215 0.000 1.048 220 V CA 1.694 63.808 62.300 -0.310 0.000 1.049 220 V CB -0.462 30.820 31.823 -0.903 0.000 0.672 220 V HN 0.491 nan 8.190 nan 0.000 0.457 221 I N 0.395 120.865 120.570 -0.167 0.000 2.226 221 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 221 I C 2.613 178.692 176.117 -0.064 0.000 1.100 221 I CA 2.139 63.374 61.300 -0.107 0.000 1.374 221 I CB -1.397 36.553 38.000 -0.084 0.000 1.057 221 I HN 0.384 nan 8.210 nan 0.000 0.413 222 R N 1.218 121.692 120.500 -0.042 0.000 2.083 222 R HA -0.170 4.168 4.340 -0.003 0.000 0.237 222 R C 2.389 178.685 176.300 -0.007 0.000 1.137 222 R CA 1.823 57.916 56.100 -0.012 0.000 0.951 222 R CB -0.201 30.108 30.300 0.015 0.000 0.851 222 R HN 0.309 nan 8.270 nan 0.000 0.434 223 A N 0.822 123.636 122.820 -0.009 0.000 1.940 223 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 223 A C 2.055 179.631 177.584 -0.013 0.000 1.176 223 A CA 1.310 53.348 52.037 0.003 0.000 0.631 223 A CB -0.413 18.596 19.000 0.014 0.000 0.814 223 A HN 0.392 nan 8.150 nan 0.000 0.446 224 L N -1.497 119.701 121.223 -0.041 0.000 2.591 224 L HA 0.050 4.388 4.340 -0.003 0.000 0.228 224 L C 0.606 177.459 176.870 -0.027 0.000 1.133 224 L CA 0.567 55.383 54.840 -0.040 0.000 0.880 224 L CB -0.139 41.879 42.059 -0.068 0.000 1.033 224 L HN 0.450 nan 8.230 nan 0.000 0.450 225 D N -0.194 120.193 120.400 -0.022 0.000 2.981 225 D HA -0.133 4.505 4.640 -0.003 0.000 0.223 225 D C 0.678 176.967 176.300 -0.018 0.000 1.151 225 D CA 0.821 54.812 54.000 -0.014 0.000 0.827 225 D CB -0.776 40.019 40.800 -0.008 0.000 1.101 225 D HN 0.415 nan 8.370 nan 0.000 0.426 226 G N -0.827 107.957 108.800 -0.027 0.000 2.630 226 G HA2 0.514 4.472 3.960 -0.003 0.000 0.223 226 G HA3 0.514 4.472 3.960 -0.003 0.000 0.223 226 G C -0.461 174.426 174.900 -0.022 0.000 1.434 226 G CA 0.299 45.382 45.100 -0.027 0.000 1.057 226 G HN 0.247 nan 8.290 nan 0.000 0.570 227 D N -1.643 118.744 120.400 -0.021 0.000 2.602 227 D HA 0.579 5.217 4.640 -0.003 0.000 0.236 227 D C -0.995 175.297 176.300 -0.014 0.000 1.209 227 D CA -0.466 53.525 54.000 -0.014 0.000 0.831 227 D CB 2.088 42.882 40.800 -0.009 0.000 1.478 227 D HN 0.387 nan 8.370 nan 0.000 0.438 228 M N 1.745 121.341 119.600 -0.008 0.000 2.465 228 M HA 0.437 4.915 4.480 -0.003 0.000 0.284 228 M C -1.996 174.307 176.300 0.004 0.000 1.212 228 M CA -0.442 54.855 55.300 -0.005 0.000 0.910 228 M CB 1.998 34.587 32.600 -0.017 0.000 1.725 228 M HN 0.337 nan 8.290 nan 0.000 0.477 229 N N 0.966 119.674 118.700 0.014 0.000 2.265 229 N HA 0.815 5.553 4.740 -0.003 0.000 0.300 229 N C -1.144 174.376 175.510 0.018 0.000 1.148 229 N CA -0.883 52.178 53.050 0.019 0.000 0.772 229 N CB 2.522 41.026 38.487 0.030 0.000 1.434 229 N HN 0.761 nan 8.380 nan 0.000 0.481 230 G N 0.185 108.994 108.800 0.015 0.000 2.658 230 G HA2 0.619 4.577 3.960 -0.003 0.000 0.292 230 G HA3 0.619 4.577 3.960 -0.003 0.000 0.292 230 G C -1.410 173.501 174.900 0.018 0.000 1.320 230 G CA -0.408 44.698 45.100 0.010 0.000 0.933 230 G HN 0.456 nan 8.290 nan 0.000 0.476 231 R N 1.071 121.581 120.500 0.017 0.000 2.518 231 R HA 0.303 4.641 4.340 -0.003 0.000 0.287 231 R C -1.138 175.175 176.300 0.021 0.000 1.135 231 R CA -0.635 55.478 56.100 0.021 0.000 0.967 231 R CB 1.180 31.497 30.300 0.029 0.000 1.212 231 R HN 0.455 nan 8.270 nan 0.000 0.422 232 L N 5.312 126.547 121.223 0.020 0.000 2.416 232 L HA 0.347 4.685 4.340 -0.003 0.000 0.272 232 L C -0.291 176.592 176.870 0.022 0.000 1.161 232 L CA -0.066 54.788 54.840 0.023 0.000 0.845 232 L CB 0.620 42.689 42.059 0.016 0.000 1.119 232 L HN 0.460 nan 8.230 nan 0.000 0.464 233 L N 3.102 124.346 121.223 0.035 0.000 2.438 233 L HA 0.552 4.890 4.340 -0.003 0.000 0.270 233 L C 0.015 176.890 176.870 0.009 0.000 0.972 233 L CA -0.531 54.318 54.840 0.015 0.000 0.831 233 L CB 1.926 43.994 42.059 0.015 0.000 1.273 233 L HN 0.706 nan 8.230 nan 0.000 0.405 234 A N 2.570 125.338 122.820 -0.086 0.000 2.366 234 A HA 0.283 4.601 4.320 -0.003 0.000 0.249 234 A C 1.218 178.666 177.584 -0.227 0.000 1.084 234 A CA -0.026 51.907 52.037 -0.173 0.000 0.794 234 A CB 0.441 19.266 19.000 -0.291 0.000 1.034 234 A HN 0.959 nan 8.150 nan 0.000 0.491 235 R N 0.107 120.541 120.500 -0.110 0.000 2.096 235 R HA -0.203 4.135 4.340 -0.003 0.000 0.240 235 R C 1.902 178.190 176.300 -0.021 0.000 1.139 235 R CA 2.315 58.450 56.100 0.058 0.000 0.952 235 R CB -0.468 29.903 30.300 0.118 0.000 0.854 235 R HN 1.006 nan 8.270 nan 0.000 0.436 236 H N -1.387 117.720 119.070 0.061 0.000 2.491 236 H HA -0.039 4.515 4.556 -0.004 0.000 0.290 236 H C 0.518 175.857 175.328 0.020 0.000 1.050 236 H CA 1.031 57.099 56.048 0.033 0.000 1.309 236 H CB -0.109 29.668 29.762 0.025 0.000 1.392 236 H HN 0.303 nan 8.280 nan 0.000 0.554 237 D N 0.665 120.948 120.400 -0.195 0.000 2.355 237 D HA 0.046 4.684 4.640 -0.003 0.000 0.218 237 D C 1.878 178.130 176.300 -0.080 0.000 1.004 237 D CA 0.183 54.132 54.000 -0.086 0.000 0.880 237 D CB 0.602 41.333 40.800 -0.115 0.000 0.911 237 D HN 0.312 nan 8.370 nan 0.000 0.528 238 V N -0.349 119.502 119.914 -0.106 0.000 2.840 238 V HA 0.075 4.193 4.120 -0.003 0.000 0.234 238 V C 1.075 177.066 176.094 -0.171 0.000 1.159 238 V CA 0.475 62.658 62.300 -0.194 0.000 1.194 238 V CB 0.390 31.982 31.823 -0.385 0.000 0.971 238 V HN -0.074 nan 8.190 nan 0.000 0.494 243 E N -0.297 119.910 120.200 0.012 0.000 2.399 243 E HA 0.161 4.509 4.350 -0.003 0.000 0.206 243 E C 0.079 176.682 176.600 0.004 0.000 0.812 243 E CA 0.205 56.601 56.400 -0.006 0.000 1.138 243 E CB 0.345 30.041 29.700 -0.007 0.000 1.140 243 E HN 0.452 nan 8.360 nan 0.000 0.536 244 E N 1.184 121.396 120.200 0.019 0.000 2.112 244 E HA -0.015 4.333 4.350 -0.003 0.000 0.190 244 E C 1.476 178.106 176.600 0.050 0.000 0.979 244 E CA 0.515 56.931 56.400 0.026 0.000 0.814 244 E CB -0.053 29.661 29.700 0.023 0.000 0.762 244 E HN 0.201 nan 8.360 nan 0.000 0.460 245 N N 0.805 119.548 118.700 0.073 0.000 2.459 245 N HA -0.127 4.611 4.740 -0.003 0.000 0.181 245 N C 1.738 177.376 175.510 0.214 0.000 1.046 245 N CA 0.525 53.650 53.050 0.126 0.000 0.904 245 N CB -0.129 38.435 38.487 0.129 0.000 0.964 245 N HN 0.162 nan 8.380 nan 0.000 0.444 246 R N 0.875 121.440 120.500 0.108 0.000 2.100 246 R HA 0.121 4.459 4.340 -0.003 0.000 0.220 246 R C 2.199 178.505 176.300 0.011 0.000 1.091 246 R CA 0.381 56.464 56.100 -0.028 0.000 0.986 246 R CB 0.056 30.256 30.300 -0.167 0.000 0.888 246 R HN -0.068 nan 8.270 nan 0.000 0.444 247 R N 0.980 121.493 120.500 0.022 0.000 2.082 247 R HA -0.175 4.163 4.340 -0.003 0.000 0.234 247 R C 2.124 178.451 176.300 0.044 0.000 1.136 247 R CA 2.072 58.184 56.100 0.020 0.000 0.935 247 R CB -0.666 29.642 30.300 0.014 0.000 0.842 247 R HN 0.390 nan 8.270 nan 0.000 0.430 248 I N 0.510 121.116 120.570 0.059 0.000 2.353 248 I HA -0.046 4.122 4.170 -0.003 0.000 0.248 248 I C 2.076 178.242 176.117 0.082 0.000 1.119 248 I CA 1.761 63.092 61.300 0.053 0.000 1.417 248 I CB -0.596 37.425 38.000 0.035 0.000 1.078 248 I HN 0.265 nan 8.210 nan 0.000 0.421 249 G N -0.415 108.485 108.800 0.167 0.000 2.432 249 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.219 249 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.219 249 G C 1.555 176.603 174.900 0.247 0.000 1.135 249 G CA 0.848 46.082 45.100 0.223 0.000 0.767 249 G HN 0.396 nan 8.290 nan 0.000 0.550 250 E N 0.614 120.932 120.200 0.197 0.000 2.106 250 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 250 E C 2.825 179.467 176.600 0.070 0.000 0.984 250 E CA 1.269 57.738 56.400 0.115 0.000 0.806 250 E CB -0.248 29.473 29.700 0.036 0.000 0.750 250 E HN 0.733 nan 8.360 nan 0.000 0.458 251 Q N -0.008 119.824 119.800 0.053 0.000 2.230 251 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 251 Q C 1.609 177.625 176.000 0.026 0.000 0.963 251 Q CA 1.208 57.029 55.803 0.031 0.000 0.866 251 Q CB -0.218 28.531 28.738 0.019 0.000 0.931 251 Q HN 0.297 nan 8.270 nan 0.000 0.452 252 E N 1.228 121.447 120.200 0.031 0.000 2.077 252 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 252 E C 2.066 178.679 176.600 0.022 0.000 0.989 252 E CA 1.296 57.705 56.400 0.015 0.000 0.800 252 E CB -0.085 29.616 29.700 0.002 0.000 0.746 252 E HN 0.344 nan 8.360 nan 0.000 0.452 253 L N 0.467 121.715 121.223 0.041 0.000 2.141 253 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 253 L C 2.480 179.369 176.870 0.031 0.000 1.094 253 L CA 0.766 55.631 54.840 0.040 0.000 0.763 253 L CB -0.405 41.692 42.059 0.064 0.000 0.908 253 L HN 0.125 nan 8.230 nan 0.000 0.437 254 A N 1.255 124.093 122.820 0.029 0.000 1.851 254 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 254 A C 2.422 180.016 177.584 0.016 0.000 1.195 254 A CA 1.943 53.993 52.037 0.021 0.000 0.622 254 A CB -0.558 18.453 19.000 0.018 0.000 0.831 254 A HN 0.475 nan 8.150 nan 0.000 0.444 255 R N -0.442 120.066 120.500 0.014 0.000 2.189 255 R HA -0.059 4.279 4.340 -0.003 0.000 0.218 255 R C 2.049 178.356 176.300 0.012 0.000 1.074 255 R CA 1.422 57.528 56.100 0.011 0.000 0.991 255 R CB -1.514 28.790 30.300 0.007 0.000 0.883 255 R HN 0.470 nan 8.270 nan 0.000 0.457 256 C N 1.847 121.155 119.300 0.013 0.000 2.413 256 C HA -0.054 4.404 4.460 -0.003 0.000 0.278 256 C C 2.747 177.746 174.990 0.015 0.000 1.224 256 C CA 1.125 60.151 59.018 0.014 0.000 1.732 256 C CB -0.719 27.031 27.740 0.016 0.000 2.050 256 C HN 0.555 nan 8.230 nan 0.000 0.463 257 K N 0.669 121.079 120.400 0.016 0.000 2.152 257 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 257 K C 1.595 178.203 176.600 0.013 0.000 1.048 257 K CA 1.559 57.855 56.287 0.015 0.000 0.933 257 K CB -0.233 32.277 32.500 0.016 0.000 0.721 257 K HN 0.464 nan 8.250 nan 0.000 0.447 258 A N 0.162 122.989 122.820 0.013 0.000 2.291 258 A HA 0.097 4.415 4.320 -0.003 0.000 0.220 258 A C 1.061 178.653 177.584 0.013 0.000 1.262 258 A CA 0.268 52.312 52.037 0.012 0.000 0.867 258 A CB -0.156 18.851 19.000 0.011 0.000 0.888 258 A HN 0.311 nan 8.150 nan 0.000 0.487 259 M N -2.072 117.537 119.600 0.014 0.000 2.241 259 M HA 0.226 4.704 4.480 -0.003 0.000 0.374 259 M C 1.027 177.336 176.300 0.015 0.000 0.922 259 M CA 0.584 55.893 55.300 0.015 0.000 1.031 259 M CB 0.957 33.567 32.600 0.017 0.000 1.864 259 M HN 0.541 nan 8.290 nan 0.000 0.636 260 G N 2.812 111.620 108.800 0.014 0.000 2.221 260 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.265 260 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.265 260 G C -0.449 174.460 174.900 0.015 0.000 1.041 260 G CA 0.165 45.273 45.100 0.014 0.000 0.807 260 G HN 0.428 nan 8.290 nan 0.000 0.502 261 I N 0.400 120.979 120.570 0.016 0.000 2.441 261 I HA 0.611 4.779 4.170 -0.003 0.000 0.295 261 I C 0.131 176.258 176.117 0.017 0.000 0.994 261 I CA -2.039 59.271 61.300 0.017 0.000 1.144 261 I CB 1.335 39.346 38.000 0.018 0.000 1.314 261 I HN 0.327 nan 8.210 nan 0.000 0.445 262 E N 7.304 127.514 120.200 0.017 0.000 2.156 262 E HA 0.709 5.057 4.350 -0.003 0.000 0.279 262 E C -0.825 175.785 176.600 0.018 0.000 0.965 262 E CA -1.016 55.395 56.400 0.018 0.000 0.789 262 E CB 1.375 31.085 29.700 0.017 0.000 1.098 262 E HN 0.688 nan 8.360 nan 0.000 0.397 263 A N 2.702 125.533 122.820 0.018 0.000 2.425 263 A HA 0.499 4.817 4.320 -0.003 0.000 0.242 263 A C 1.354 178.949 177.584 0.018 0.000 1.077 263 A CA 0.410 52.457 52.037 0.017 0.000 0.781 263 A CB -0.201 18.808 19.000 0.015 0.000 1.020 263 A HN 1.240 nan 8.150 nan 0.000 0.494 264 G N 0.134 108.944 108.800 0.017 0.000 2.225 264 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.254 264 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.254 264 G C 0.438 175.350 174.900 0.020 0.000 0.988 264 G CA 0.785 45.896 45.100 0.019 0.000 0.625 264 G HN 0.884 nan 8.290 nan 0.000 0.527 265 K N 0.755 121.167 120.400 0.019 0.000 2.174 265 K HA 0.549 4.867 4.320 -0.003 0.000 0.275 265 K C 0.557 177.168 176.600 0.020 0.000 1.015 265 K CA -0.602 55.697 56.287 0.019 0.000 0.933 265 K CB 1.281 33.791 32.500 0.017 0.000 1.025 265 K HN -0.001 nan 8.250 nan 0.000 0.463 266 V N 5.895 125.821 119.914 0.020 0.000 2.479 266 V HA 0.033 4.151 4.120 -0.003 0.000 0.281 266 V C 0.117 176.222 176.094 0.019 0.000 1.031 266 V CA -0.085 62.228 62.300 0.021 0.000 1.038 266 V CB 0.280 32.116 31.823 0.022 0.000 0.981 266 V HN 0.572 nan 8.190 nan 0.000 0.478 267 L N 7.233 128.467 121.223 0.018 0.000 2.275 267 L HA 0.537 4.875 4.340 -0.003 0.000 0.288 267 L C 0.611 177.490 176.870 0.016 0.000 1.046 267 L CA -0.509 54.341 54.840 0.017 0.000 0.805 267 L CB 0.682 42.750 42.059 0.016 0.000 1.193 267 L HN 0.531 nan 8.230 nan 0.000 0.426 268 R N 1.643 122.152 120.500 0.015 0.000 2.583 268 R HA 0.190 4.528 4.340 -0.003 0.000 0.268 268 R C 1.025 177.333 176.300 0.013 0.000 1.101 268 R CA -0.815 55.293 56.100 0.013 0.000 1.180 268 R CB 0.566 30.873 30.300 0.012 0.000 1.128 268 R HN 0.472 nan 8.270 nan 0.000 0.568 269 L N 1.644 122.872 121.223 0.010 0.000 1.997 269 L HA -0.154 4.184 4.340 -0.003 0.000 0.216 269 L C 1.956 178.837 176.870 0.019 0.000 1.074 269 L CA 2.637 57.483 54.840 0.009 0.000 0.763 269 L CB -1.222 40.840 42.059 0.005 0.000 0.890 269 L HN 0.910 nan 8.230 nan 0.000 0.434 270 G N -1.760 107.052 108.800 0.020 0.000 2.535 270 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 270 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 270 G C 1.071 175.989 174.900 0.031 0.000 1.122 270 G CA 0.768 45.885 45.100 0.027 0.000 0.769 270 G HN 0.496 nan 8.290 nan 0.000 0.549 271 D N -0.173 120.244 120.400 0.028 0.000 2.348 271 D HA 0.107 4.745 4.640 -0.003 0.000 0.211 271 D C 2.261 178.585 176.300 0.039 0.000 0.998 271 D CA 0.447 54.465 54.000 0.030 0.000 0.873 271 D CB 0.276 41.089 40.800 0.023 0.000 0.925 271 D HN 0.376 nan 8.370 nan 0.000 0.524 272 M N -0.373 119.252 119.600 0.042 0.000 2.838 272 M HA 0.220 4.698 4.480 -0.003 0.000 0.251 272 M C 0.416 176.773 176.300 0.095 0.000 1.393 272 M CA 0.306 55.636 55.300 0.049 0.000 1.196 272 M CB 1.129 33.740 32.600 0.017 0.000 1.276 272 M HN -0.188 nan 8.290 nan 0.000 0.541 273 A N 0.637 123.514 122.820 0.095 0.000 2.409 273 A HA 0.505 4.823 4.320 -0.003 0.000 0.300 273 A C 0.287 177.937 177.584 0.110 0.000 1.273 273 A CA -0.632 51.500 52.037 0.159 0.000 0.774 273 A CB 0.360 19.431 19.000 0.119 0.000 1.144 273 A HN 0.358 nan 8.150 nan 0.000 0.472 274 R N 1.054 121.617 120.500 0.105 0.000 2.297 274 R HA 0.103 4.441 4.340 -0.003 0.000 0.197 274 R C 0.614 176.936 176.300 0.036 0.000 0.943 274 R CA 1.022 57.154 56.100 0.053 0.000 1.038 274 R CB 0.127 30.448 30.300 0.034 0.000 0.957 274 R HN 0.752 nan 8.270 nan 0.000 0.484 275 S N -1.262 114.464 115.700 0.044 0.000 2.638 275 S HA 0.227 4.695 4.470 -0.003 0.000 0.274 275 S C -0.509 174.118 174.600 0.045 0.000 1.157 275 S CA -1.006 57.211 58.200 0.029 0.000 0.826 275 S CB 1.934 65.138 63.200 0.006 0.000 1.139 275 S HN -0.158 nan 8.310 nan 0.000 0.474 276 D N 0.750 121.171 120.400 0.035 0.000 2.355 276 D HA 0.116 4.754 4.640 -0.003 0.000 0.218 276 D C -0.236 176.093 176.300 0.049 0.000 1.004 276 D CA 0.470 54.494 54.000 0.041 0.000 0.880 276 D CB -0.479 40.339 40.800 0.030 0.000 0.911 276 D HN 0.617 nan 8.370 nan 0.000 0.528 277 N N 0.464 119.189 118.700 0.040 0.000 2.968 277 N HA 0.176 4.914 4.740 -0.003 0.000 0.271 277 N C -1.019 174.524 175.510 0.055 0.000 1.174 277 N CA -0.125 52.949 53.050 0.039 0.000 1.096 277 N CB 0.959 39.456 38.487 0.017 0.000 1.403 277 N HN -0.191 nan 8.380 nan 0.000 0.522 278 V N 2.200 122.169 119.914 0.092 0.000 2.604 278 V HA 0.457 4.575 4.120 -0.003 0.000 0.305 278 V C -0.001 176.173 176.094 0.132 0.000 1.043 278 V CA -0.772 61.613 62.300 0.142 0.000 0.888 278 V CB 2.008 33.951 31.823 0.200 0.000 0.995 278 V HN 0.359 nan 8.190 nan 0.000 0.429 279 I N 4.671 125.312 120.570 0.118 0.000 2.378 279 I HA 0.478 4.646 4.170 -0.003 0.000 0.291 279 I C -1.053 175.140 176.117 0.126 0.000 0.992 279 I CA -0.376 61.001 61.300 0.127 0.000 1.154 279 I CB 1.607 39.694 38.000 0.144 0.000 1.315 279 I HN 0.569 nan 8.210 nan 0.000 0.448 280 F N 6.090 126.052 119.950 0.021 0.000 2.507 280 F HA 0.632 5.157 4.527 -0.004 0.000 0.325 280 F C -0.365 175.449 175.800 0.023 0.000 1.116 280 F CA -0.235 57.764 58.000 -0.001 0.000 0.930 280 F CB 1.718 40.715 39.000 -0.004 0.000 1.146 280 F HN 0.353 nan 8.300 nan 0.000 0.447 281 S N 4.555 119.845 115.700 -0.684 0.000 2.557 281 S HA 0.904 5.372 4.470 -0.003 0.000 0.291 281 S C -1.356 172.871 174.600 -0.622 0.000 1.116 281 S CA -0.273 57.688 58.200 -0.398 0.000 0.992 281 S CB 1.171 64.293 63.200 -0.131 0.000 1.028 281 S HN 1.124 nan 8.310 nan 0.000 0.484 282 A N 3.401 126.048 122.820 -0.289 0.000 2.398 282 A HA 0.766 5.084 4.320 -0.003 0.000 0.301 282 A C -0.579 176.988 177.584 -0.027 0.000 1.041 282 A CA -0.628 51.311 52.037 -0.163 0.000 0.711 282 A CB 1.727 20.730 19.000 0.006 0.000 1.240 282 A HN 0.651 nan 8.150 nan 0.000 0.420 283 T N 1.451 115.992 114.554 -0.022 0.000 2.807 283 T HA 0.615 4.963 4.350 -0.003 0.000 0.279 283 T C 0.563 175.271 174.700 0.014 0.000 0.993 283 T CA 0.072 62.175 62.100 0.005 0.000 0.970 283 T CB 1.660 70.529 68.868 0.001 0.000 0.950 283 T HN 1.108 nan 8.240 nan 0.000 0.441 284 G N 1.515 110.326 108.800 0.018 0.000 2.442 284 G HA2 0.448 4.406 3.960 -0.003 0.000 0.249 284 G HA3 0.448 4.406 3.960 -0.003 0.000 0.249 284 G C 0.615 175.524 174.900 0.016 0.000 1.263 284 G CA -0.370 44.743 45.100 0.022 0.000 0.846 284 G HN 0.791 nan 8.290 nan 0.000 0.555 285 I N 0.452 121.048 120.570 0.043 0.000 2.685 285 I HA 0.115 4.283 4.170 -0.003 0.000 0.251 285 I C 1.511 177.692 176.117 0.107 0.000 1.102 285 I CA 0.844 62.193 61.300 0.081 0.000 1.442 285 I CB 0.169 38.234 38.000 0.109 0.000 1.194 285 I HN 0.564 nan 8.210 nan 0.000 0.448 286 T N -1.145 113.462 114.554 0.089 0.000 2.932 286 T HA 0.359 4.707 4.350 -0.003 0.000 0.289 286 T C -0.379 174.352 174.700 0.051 0.000 1.039 286 T CA -0.847 61.303 62.100 0.082 0.000 1.024 286 T CB 2.271 71.188 68.868 0.082 0.000 1.090 286 T HN -0.033 nan 8.240 nan 0.000 0.496 287 K N 0.421 120.846 120.400 0.042 0.000 2.489 287 K HA 0.474 4.791 4.320 -0.003 0.000 0.278 287 K C 0.372 176.990 176.600 0.030 0.000 1.000 287 K CA 0.250 56.555 56.287 0.030 0.000 1.012 287 K CB -0.312 32.202 32.500 0.024 0.000 0.903 287 K HN 0.918 nan 8.250 nan 0.000 0.485 288 G N 2.126 110.944 108.800 0.030 0.000 2.827 288 G HA2 0.092 4.050 3.960 -0.003 0.000 0.296 288 G HA3 0.092 4.050 3.960 -0.003 0.000 0.296 288 G C -0.459 174.459 174.900 0.030 0.000 1.362 288 G CA -0.555 44.563 45.100 0.030 0.000 0.809 288 G HN 0.614 nan 8.290 nan 0.000 0.522 289 D N -0.768 119.652 120.400 0.033 0.000 2.182 289 D HA -0.106 4.532 4.640 -0.003 0.000 0.201 289 D C 2.202 178.526 176.300 0.041 0.000 0.986 289 D CA 0.961 54.983 54.000 0.038 0.000 0.847 289 D CB 0.285 41.114 40.800 0.048 0.000 0.942 289 D HN 0.121 nan 8.370 nan 0.000 0.467 290 L N -0.983 120.267 121.223 0.045 0.000 2.316 290 L HA 0.261 4.599 4.340 -0.003 0.000 0.207 290 L C 0.205 177.104 176.870 0.049 0.000 1.070 290 L CA 0.686 55.555 54.840 0.049 0.000 0.820 290 L CB 0.421 42.516 42.059 0.060 0.000 0.992 290 L HN -0.150 nan 8.230 nan 0.000 0.466 291 L N -0.089 121.161 121.223 0.045 0.000 2.422 291 L HA 0.383 4.721 4.340 -0.003 0.000 0.264 291 L C -0.469 176.419 176.870 0.029 0.000 0.984 291 L CA -0.897 53.967 54.840 0.041 0.000 0.819 291 L CB 1.913 44.001 42.059 0.048 0.000 1.330 291 L HN -0.156 nan 8.230 nan 0.000 0.410 292 E N 1.204 121.417 120.200 0.021 0.000 2.398 292 E HA 0.185 4.533 4.350 -0.003 0.000 0.263 292 E C 0.124 176.727 176.600 0.005 0.000 1.046 292 E CA 0.019 56.425 56.400 0.011 0.000 0.908 292 E CB 1.193 30.895 29.700 0.002 0.000 0.963 292 E HN 0.742 nan 8.360 nan 0.000 0.431 293 G N 1.578 110.379 108.800 0.003 0.000 2.599 293 G HA2 0.312 4.270 3.960 -0.003 0.000 0.264 293 G HA3 0.312 4.270 3.960 -0.003 0.000 0.264 293 G C 0.222 175.081 174.900 -0.068 0.000 1.200 293 G CA -0.644 44.453 45.100 -0.005 0.000 0.896 293 G HN 0.433 nan 8.290 nan 0.000 0.536 294 I N 0.647 121.125 120.570 -0.155 0.000 2.634 294 I HA 0.194 4.362 4.170 -0.003 0.000 0.284 294 I C 0.911 176.820 176.117 -0.347 0.000 1.124 294 I CA 0.226 61.307 61.300 -0.365 0.000 1.417 294 I CB 1.183 38.711 38.000 -0.786 0.000 1.396 294 I HN 0.518 nan 8.210 nan 0.000 0.571 295 S N 7.041 122.579 115.700 -0.270 0.000 2.566 295 S HA 0.650 5.118 4.470 -0.003 0.000 0.298 295 S C -0.550 173.951 174.600 -0.164 0.000 1.083 295 S CA -0.967 57.139 58.200 -0.156 0.000 0.978 295 S CB 2.535 65.692 63.200 -0.072 0.000 1.073 295 S HN 0.610 nan 8.310 nan 0.000 0.491 296 R N 0.931 121.403 120.500 -0.047 0.000 2.518 296 R HA 0.506 4.844 4.340 -0.003 0.000 0.296 296 R C -1.282 175.021 176.300 0.005 0.000 1.080 296 R CA -0.142 55.947 56.100 -0.019 0.000 0.922 296 R CB 1.299 31.649 30.300 0.084 0.000 1.184 296 R HN 0.907 nan 8.270 nan 0.000 0.445 297 K N 1.646 122.033 120.400 -0.023 0.000 2.347 297 K HA 0.562 4.880 4.320 -0.003 0.000 0.262 297 K C 0.769 177.360 176.600 -0.014 0.000 1.052 297 K CA -0.003 56.276 56.287 -0.013 0.000 0.946 297 K CB 0.856 33.345 32.500 -0.019 0.000 1.220 297 K HN 0.917 nan 8.250 nan 0.000 0.450 298 G N 2.483 111.282 108.800 -0.001 0.000 2.675 298 G HA2 -0.466 3.492 3.960 -0.003 0.000 0.312 298 G HA3 -0.466 3.492 3.960 -0.003 0.000 0.312 298 G C 1.143 176.043 174.900 0.001 0.000 1.186 298 G CA 1.283 46.385 45.100 0.002 0.000 0.965 298 G HN 1.442 nan 8.290 nan 0.000 0.548 299 N N 0.257 118.958 118.700 0.003 0.000 2.299 299 N HA 0.411 5.149 4.740 -0.003 0.000 0.187 299 N C 0.652 176.141 175.510 -0.035 0.000 1.099 299 N CA 0.181 53.238 53.050 0.011 0.000 0.867 299 N CB 0.390 38.909 38.487 0.054 0.000 0.974 299 N HN 0.601 nan 8.380 nan 0.000 0.477 300 I N 0.980 121.494 120.570 -0.093 0.000 2.378 300 I HA 0.537 4.705 4.170 -0.003 0.000 0.291 300 I C -0.573 175.455 176.117 -0.147 0.000 0.992 300 I CA -1.089 60.077 61.300 -0.224 0.000 1.154 300 I CB 1.812 39.615 38.000 -0.329 0.000 1.315 300 I HN 0.048 nan 8.210 nan 0.000 0.448 301 A N 4.034 126.781 122.820 -0.123 0.000 2.355 301 A HA 0.878 5.196 4.320 -0.003 0.000 0.324 301 A C -0.209 177.360 177.584 -0.025 0.000 1.117 301 A CA -0.524 51.456 52.037 -0.094 0.000 0.785 301 A CB 1.401 20.330 19.000 -0.117 0.000 1.254 301 A HN 0.684 nan 8.150 nan 0.000 0.453 302 T N -0.774 113.746 114.554 -0.058 0.000 2.856 302 T HA 0.784 5.132 4.350 -0.003 0.000 0.283 302 T C -0.169 174.532 174.700 0.001 0.000 1.008 302 T CA -0.102 61.994 62.100 -0.006 0.000 0.997 302 T CB 1.392 70.224 68.868 -0.060 0.000 0.992 302 T HN 1.247 nan 8.240 nan 0.000 0.454 303 T N -0.565 114.038 114.554 0.083 0.000 2.916 303 T HA 0.675 5.023 4.350 -0.003 0.000 0.292 303 T C -0.953 173.766 174.700 0.032 0.000 1.055 303 T CA -0.910 61.218 62.100 0.047 0.000 1.009 303 T CB 2.202 71.154 68.868 0.140 0.000 1.118 303 T HN 0.870 nan 8.240 nan 0.000 0.497 304 E N 0.411 120.620 120.200 0.016 0.000 2.199 304 E HA 0.545 4.893 4.350 -0.003 0.000 0.269 304 E C -1.257 175.362 176.600 0.032 0.000 0.899 304 E CA -0.726 55.687 56.400 0.021 0.000 0.772 304 E CB 1.584 31.294 29.700 0.016 0.000 1.155 304 E HN 0.726 nan 8.360 nan 0.000 0.408 305 T N 4.047 118.624 114.554 0.038 0.000 2.841 305 T HA 0.297 4.645 4.350 -0.003 0.000 0.285 305 T C -1.030 173.705 174.700 0.058 0.000 0.991 305 T CA -0.610 61.516 62.100 0.043 0.000 0.966 305 T CB 0.854 69.748 68.868 0.042 0.000 0.962 305 T HN 0.373 nan 8.240 nan 0.000 0.438 306 L N 4.652 125.924 121.223 0.081 0.000 2.265 306 L HA 0.726 5.064 4.340 -0.003 0.000 0.288 306 L C -1.261 175.699 176.870 0.150 0.000 1.058 306 L CA -0.620 54.294 54.840 0.122 0.000 0.809 306 L CB 0.604 42.766 42.059 0.171 0.000 1.179 306 L HN 0.539 nan 8.230 nan 0.000 0.429 307 L N 6.837 128.141 121.223 0.136 0.000 2.372 307 L HA 0.639 4.977 4.340 -0.003 0.000 0.274 307 L C -1.173 175.790 176.870 0.155 0.000 0.988 307 L CA -0.013 54.913 54.840 0.143 0.000 0.833 307 L CB 1.316 43.435 42.059 0.100 0.000 1.236 307 L HN 0.576 nan 8.230 nan 0.000 0.410 308 I N 4.633 125.328 120.570 0.209 0.000 2.465 308 I HA 0.543 4.711 4.170 -0.003 0.000 0.291 308 I C -0.440 175.769 176.117 0.154 0.000 1.014 308 I CA -0.699 60.699 61.300 0.163 0.000 1.093 308 I CB 2.026 40.122 38.000 0.159 0.000 1.267 308 I HN 0.559 nan 8.210 nan 0.000 0.431 309 R N 3.199 123.764 120.500 0.108 0.000 2.480 309 R HA 0.435 4.773 4.340 -0.003 0.000 0.306 309 R C 0.932 177.277 176.300 0.075 0.000 0.958 309 R CA -0.344 55.817 56.100 0.102 0.000 0.861 309 R CB 1.779 32.135 30.300 0.094 0.000 1.171 309 R HN 0.839 nan 8.270 nan 0.000 0.445 310 G N 2.756 111.601 108.800 0.075 0.000 2.450 310 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.220 310 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.220 310 G C 0.918 175.844 174.900 0.043 0.000 1.130 310 G CA 0.519 45.652 45.100 0.055 0.000 0.760 310 G HN 0.581 nan 8.290 nan 0.000 0.557 311 K N 0.395 120.823 120.400 0.046 0.000 2.283 311 K HA 0.003 4.321 4.320 -0.003 0.000 0.202 311 K C 1.514 178.132 176.600 0.031 0.000 1.048 311 K CA 0.894 57.203 56.287 0.036 0.000 0.948 311 K CB -0.005 32.518 32.500 0.038 0.000 0.742 311 K HN 0.504 nan 8.250 nan 0.000 0.458 315 I N 2.757 123.347 120.570 0.033 0.000 2.377 315 I HA 0.562 4.730 4.170 -0.003 0.000 0.293 315 I C 0.252 176.395 176.117 0.043 0.000 0.987 315 I CA -0.677 60.648 61.300 0.042 0.000 1.185 315 I CB 1.536 39.555 38.000 0.032 0.000 1.341 315 I HN 0.297 nan 8.210 nan 0.000 0.455 316 R N 5.397 125.931 120.500 0.056 0.000 2.562 316 R HA 0.636 4.974 4.340 -0.003 0.000 0.298 316 R C -0.839 175.493 176.300 0.053 0.000 0.961 316 R CA -0.921 55.208 56.100 0.049 0.000 0.881 316 R CB 2.128 32.458 30.300 0.050 0.000 1.159 316 R HN 0.490 nan 8.270 nan 0.000 0.450 317 R N 2.847 123.372 120.500 0.041 0.000 2.360 317 R HA 0.429 4.767 4.340 -0.003 0.000 0.318 317 R C -0.700 175.617 176.300 0.029 0.000 0.950 317 R CA -0.408 55.716 56.100 0.039 0.000 0.837 317 R CB 1.315 31.635 30.300 0.034 0.000 1.165 317 R HN 0.461 nan 8.270 nan 0.000 0.458 318 I N 4.045 124.632 120.570 0.029 0.000 2.328 318 I HA 0.178 4.346 4.170 -0.003 0.000 0.287 318 I C -0.195 175.927 176.117 0.008 0.000 1.012 318 I CA -0.838 60.472 61.300 0.017 0.000 1.195 318 I CB 1.533 39.545 38.000 0.021 0.000 1.350 318 I HN 0.285 nan 8.210 nan 0.000 0.464 319 Q N 5.442 125.238 119.800 -0.006 0.000 2.360 319 Q HA 0.416 4.754 4.340 -0.003 0.000 0.254 319 Q C -0.723 175.245 176.000 -0.053 0.000 0.975 319 Q CA -0.293 55.499 55.803 -0.019 0.000 0.912 319 Q CB 1.652 30.380 28.738 -0.017 0.000 1.212 319 Q HN 0.491 nan 8.270 nan 0.000 0.452 320 S N 2.881 118.529 115.700 -0.087 0.000 2.472 320 S HA 0.592 5.060 4.470 -0.003 0.000 0.303 320 S C 0.141 174.555 174.600 -0.311 0.000 1.099 320 S CA -0.628 57.435 58.200 -0.229 0.000 1.077 320 S CB 0.995 63.989 63.200 -0.344 0.000 1.031 320 S HN 0.449 nan 8.310 nan 0.000 0.487 321 I N 4.038 124.424 120.570 -0.307 0.000 2.312 321 I HA 0.266 4.434 4.170 -0.003 0.000 0.290 321 I C -0.186 175.700 176.117 -0.386 0.000 1.008 321 I CA -0.454 60.674 61.300 -0.287 0.000 1.226 321 I CB 0.668 38.552 38.000 -0.192 0.000 1.371 321 I HN 0.526 nan 8.210 nan 0.000 0.468 322 H N 6.590 125.545 119.070 -0.191 0.000 2.519 322 H HA 0.231 4.785 4.556 -0.003 0.000 0.316 322 H C -1.144 174.039 175.328 -0.242 0.000 1.065 322 H CA -0.461 55.514 56.048 -0.122 0.000 1.264 322 H CB 0.946 30.660 29.762 -0.080 0.000 1.413 322 H HN 0.435 nan 8.280 nan 0.000 0.465 323 Y N 3.699 124.048 120.300 0.082 0.000 2.650 323 Y HA 0.115 4.662 4.550 -0.003 0.000 0.343 323 Y C 0.830 176.761 175.900 0.052 0.000 1.078 323 Y CA -0.294 57.835 58.100 0.048 0.000 1.356 323 Y CB 0.094 38.567 38.460 0.021 0.000 1.204 323 Y HN 0.373 nan 8.280 nan 0.000 0.508 324 L N 0.000 121.286 121.223 0.105 0.000 2.949 324 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 324 L CA 0.000 54.885 54.840 0.074 0.000 0.813 324 L CB 0.000 42.076 42.059 0.029 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502