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 2zka_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 A N 0.913 123.721 122.820 -0.019 0.000 2.515 2 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 2 A C -0.743 176.814 177.584 -0.045 0.000 1.059 2 A CA -0.852 51.171 52.037 -0.023 0.000 0.698 2 A CB 1.666 20.655 19.000 -0.018 0.000 1.289 2 A HN 1.447 nan 8.150 nan 0.000 0.404 3 V N 3.174 123.052 119.914 -0.059 0.000 2.446 3 V HA 0.067 4.187 4.120 -0.000 0.000 0.276 3 V C 1.074 177.117 176.094 -0.085 0.000 1.030 3 V CA 0.497 62.731 62.300 -0.110 0.000 1.033 3 V CB 0.455 32.181 31.823 -0.163 0.000 0.993 3 V HN 1.000 nan 8.190 nan 0.000 0.477 4 K N 3.368 123.716 120.400 -0.087 0.000 2.242 4 K HA 0.436 4.756 4.320 -0.000 0.000 0.200 4 K C 0.526 177.088 176.600 -0.063 0.000 1.050 4 K CA 0.906 57.157 56.287 -0.060 0.000 0.981 4 K CB 0.622 33.092 32.500 -0.050 0.000 0.795 4 K HN 0.750 nan 8.250 nan 0.000 0.477 5 A N 0.557 123.320 122.820 -0.095 0.000 2.589 5 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 5 A C -1.827 175.672 177.584 -0.141 0.000 1.062 5 A CA -0.575 51.413 52.037 -0.083 0.000 0.686 5 A CB 1.834 20.797 19.000 -0.061 0.000 1.282 5 A HN 0.070 nan 8.150 nan 0.000 0.404 6 A N 1.421 124.183 122.820 -0.097 0.000 2.547 6 A HA 0.919 5.239 4.320 -0.000 0.000 0.297 6 A C -0.652 176.970 177.584 0.064 0.000 1.056 6 A CA -0.309 51.662 52.037 -0.109 0.000 0.688 6 A CB 1.304 20.130 19.000 -0.291 0.000 1.282 6 A HN 1.903 nan 8.150 nan 0.000 0.400 7 R N 0.391 120.971 120.500 0.134 0.000 2.680 7 R HA 0.812 5.152 4.340 -0.000 0.000 0.269 7 R C -1.576 174.881 176.300 0.261 0.000 1.026 7 R CA -0.769 55.438 56.100 0.178 0.000 0.889 7 R CB 1.333 31.675 30.300 0.070 0.000 1.241 7 R HN 1.531 nan 8.270 nan 0.000 0.463 8 Y N -1.003 119.313 120.300 0.026 0.000 2.624 8 Y HA 0.851 5.401 4.550 -0.000 0.000 0.334 8 Y C -0.624 175.235 175.900 -0.068 0.000 1.155 8 Y CA -0.220 57.880 58.100 -0.002 0.000 1.046 8 Y CB 1.412 39.879 38.460 0.012 0.000 1.316 8 Y HN 1.101 nan 8.280 nan 0.000 0.457 9 G N 1.724 110.309 108.800 -0.359 0.000 2.441 9 G HA2 0.411 4.371 3.960 -0.000 0.000 0.225 9 G HA3 0.411 4.371 3.960 -0.000 0.000 0.225 9 G C -2.119 172.667 174.900 -0.190 0.000 1.200 9 G CA -1.056 43.768 45.100 -0.461 0.000 0.947 9 G HN 0.601 nan 8.290 nan 0.000 0.484 10 K N 0.518 120.808 120.400 -0.183 0.000 2.345 10 K HA 0.650 4.970 4.320 -0.000 0.000 0.255 10 K C -1.621 174.931 176.600 -0.080 0.000 0.934 10 K CA -0.652 55.574 56.287 -0.101 0.000 0.801 10 K CB 1.890 34.330 32.500 -0.099 0.000 1.137 10 K HN 0.496 nan 8.250 nan 0.000 0.424 11 D N 1.625 121.999 120.400 -0.044 0.000 2.340 11 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 11 D C -0.570 175.727 176.300 -0.005 0.000 0.988 11 D CA 0.143 54.127 54.000 -0.026 0.000 0.959 11 D CB 0.796 41.586 40.800 -0.018 0.000 1.226 11 D HN 0.626 nan 8.370 nan 0.000 0.509 12 N N 0.634 119.340 118.700 0.011 0.000 2.758 12 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 12 N C -0.914 174.624 175.510 0.048 0.000 1.076 12 N CA 0.335 53.406 53.050 0.034 0.000 0.696 12 N CB -1.301 37.204 38.487 0.030 0.000 0.979 12 N HN 0.137 nan 8.380 nan 0.000 0.550 13 V N 1.510 121.449 119.914 0.042 0.000 2.372 13 V HA 0.147 4.267 4.120 -0.000 0.000 0.261 13 V C 1.157 177.325 176.094 0.122 0.000 1.055 13 V CA -0.244 62.090 62.300 0.057 0.000 0.930 13 V CB 0.638 32.447 31.823 -0.023 0.000 1.031 13 V HN 0.076 nan 8.190 nan 0.000 0.479 14 R N 3.650 124.247 120.500 0.161 0.000 2.340 14 R HA 0.643 4.983 4.340 -0.000 0.000 0.300 14 R C -0.983 175.470 176.300 0.255 0.000 1.069 14 R CA -0.392 55.820 56.100 0.187 0.000 0.984 14 R CB 1.439 31.824 30.300 0.143 0.000 1.003 14 R HN 0.498 nan 8.270 nan 0.000 0.459 15 V N 3.739 123.802 119.914 0.247 0.000 2.686 15 V HA 0.276 4.396 4.120 -0.000 0.000 0.306 15 V C -1.294 174.955 176.094 0.258 0.000 1.065 15 V CA -0.992 61.466 62.300 0.263 0.000 0.894 15 V CB 1.628 33.585 31.823 0.222 0.000 1.004 15 V HN 0.672 nan 8.190 nan 0.000 0.424 16 Y N 4.020 124.371 120.300 0.086 0.000 2.446 16 Y HA 0.767 5.317 4.550 -0.000 0.000 0.345 16 Y C -0.490 175.429 175.900 0.032 0.000 0.984 16 Y CA -0.852 57.287 58.100 0.066 0.000 1.058 16 Y CB 1.815 40.294 38.460 0.032 0.000 1.220 16 Y HN 0.651 nan 8.280 nan 0.000 0.455 17 K N 5.300 125.462 120.400 -0.396 0.000 2.468 17 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 17 K C -2.294 174.010 176.600 -0.492 0.000 0.932 17 K CA -0.935 55.185 56.287 -0.279 0.000 0.794 17 K CB 2.236 34.663 32.500 -0.122 0.000 1.241 17 K HN 0.617 nan 8.250 nan 0.000 0.428 18 V N 4.177 123.925 119.914 -0.276 0.000 2.581 18 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 18 V C -1.185 174.928 176.094 0.032 0.000 1.041 18 V CA -0.417 61.775 62.300 -0.179 0.000 0.907 18 V CB 1.537 33.329 31.823 -0.052 0.000 0.994 18 V HN 0.905 nan 8.190 nan 0.000 0.442 19 H N 6.071 125.136 119.070 -0.008 0.000 2.466 19 H HA 0.530 5.086 4.556 0.000 0.000 0.338 19 H C -1.109 174.240 175.328 0.035 0.000 1.091 19 H CA -0.791 55.281 56.048 0.041 0.000 1.207 19 H CB 1.638 31.466 29.762 0.109 0.000 1.466 19 H HN 0.659 nan 8.280 nan 0.000 0.493 20 K N 4.165 124.236 120.400 -0.549 0.000 2.394 20 K HA 0.103 4.423 4.320 -0.000 0.000 0.260 20 K C -0.799 175.518 176.600 -0.472 0.000 0.967 20 K CA -0.868 55.211 56.287 -0.347 0.000 0.855 20 K CB 1.797 34.200 32.500 -0.162 0.000 1.101 20 K HN 0.518 nan 8.250 nan 0.000 0.433 21 D N 3.284 123.525 120.400 -0.265 0.000 2.325 21 D HA 0.009 4.649 4.640 -0.000 0.000 0.251 21 D C 0.321 176.584 176.300 -0.061 0.000 1.196 21 D CA 0.301 54.239 54.000 -0.103 0.000 0.866 21 D CB 0.939 41.765 40.800 0.044 0.000 1.101 21 D HN 0.510 nan 8.370 nan 0.000 0.476 22 E N 2.568 122.736 120.200 -0.054 0.000 2.107 22 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 22 E C 1.452 178.043 176.600 -0.014 0.000 0.982 22 E CA 0.972 57.352 56.400 -0.033 0.000 0.809 22 E CB 0.351 30.033 29.700 -0.030 0.000 0.756 22 E HN 0.415 nan 8.360 nan 0.000 0.459 23 K N 0.314 120.712 120.400 -0.003 0.000 2.001 23 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 23 K C 2.343 178.945 176.600 0.003 0.000 1.048 23 K CA 1.905 58.194 56.287 0.003 0.000 0.932 23 K CB -0.404 32.104 32.500 0.012 0.000 0.715 23 K HN 0.175 nan 8.250 nan 0.000 0.437 24 T N -3.530 111.029 114.554 0.008 0.000 3.037 24 T HA 0.234 4.584 4.350 -0.000 0.000 0.251 24 T C 1.572 176.272 174.700 -0.001 0.000 1.079 24 T CA 0.336 62.440 62.100 0.005 0.000 1.067 24 T CB 0.344 69.221 68.868 0.015 0.000 0.948 24 T HN 0.359 nan 8.240 nan 0.000 0.496 25 G N 0.980 109.781 108.800 0.001 0.000 2.184 25 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 25 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 25 G C 0.101 175.017 174.900 0.026 0.000 0.975 25 G CA 0.090 45.195 45.100 0.008 0.000 0.642 25 G HN 0.723 nan 8.290 nan 0.000 0.536 26 V N 1.398 121.328 119.914 0.027 0.000 2.614 26 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 26 V C 0.618 176.767 176.094 0.092 0.000 1.049 26 V CA 0.153 62.484 62.300 0.052 0.000 1.038 26 V CB 1.482 33.337 31.823 0.052 0.000 0.980 26 V HN 0.470 nan 8.190 nan 0.000 0.481 27 Q N 2.401 122.293 119.800 0.153 0.000 2.306 27 Q HA 0.631 4.971 4.340 -0.000 0.000 0.265 27 Q C -0.889 175.289 176.000 0.297 0.000 1.022 27 Q CA -0.629 55.288 55.803 0.191 0.000 0.853 27 Q CB 2.426 31.289 28.738 0.207 0.000 1.327 27 Q HN 0.740 nan 8.270 nan 0.000 0.449 28 T N 1.006 115.661 114.554 0.167 0.000 2.881 28 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 28 T C -0.576 173.864 174.700 -0.433 0.000 1.000 28 T CA -0.683 61.399 62.100 -0.030 0.000 0.978 28 T CB 1.371 70.225 68.868 -0.025 0.000 0.997 28 T HN 0.462 nan 8.240 nan 0.000 0.443 29 V N 0.958 120.341 119.914 -0.886 0.000 2.769 29 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 29 V C -1.725 173.738 176.094 -1.051 0.000 1.058 29 V CA -1.013 60.703 62.300 -0.974 0.000 0.952 29 V CB 1.251 32.432 31.823 -1.069 0.000 1.019 29 V HN 0.826 nan 8.190 nan 0.000 0.445 30 Y N 0.872 120.928 120.300 -0.408 0.000 2.442 30 Y HA 0.753 5.303 4.550 -0.000 0.000 0.344 30 Y C -0.044 175.792 175.900 -0.107 0.000 0.976 30 Y CA -0.561 57.420 58.100 -0.198 0.000 1.040 30 Y CB 2.137 40.460 38.460 -0.228 0.000 1.228 30 Y HN 0.873 nan 8.280 nan 0.000 0.451 31 E N 5.045 125.389 120.200 0.241 0.000 2.275 31 E HA 0.699 5.049 4.350 -0.000 0.000 0.270 31 E C -1.322 175.447 176.600 0.282 0.000 0.882 31 E CA -0.860 55.730 56.400 0.317 0.000 0.758 31 E CB 1.491 31.514 29.700 0.539 0.000 1.195 31 E HN 0.740 nan 8.360 nan 0.000 0.419 32 M N 0.680 120.437 119.600 0.261 0.000 2.618 32 M HA 0.611 5.091 4.480 -0.000 0.000 0.281 32 M C -1.257 175.182 176.300 0.233 0.000 1.267 32 M CA -0.834 54.562 55.300 0.161 0.000 0.845 32 M CB 2.284 34.913 32.600 0.049 0.000 1.732 32 M HN 0.216 nan 8.290 nan 0.000 0.461 33 T N 1.485 116.132 114.554 0.155 0.000 2.824 33 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 33 T C -0.814 173.933 174.700 0.078 0.000 0.993 33 T CA -0.534 61.662 62.100 0.160 0.000 0.967 33 T CB 1.940 70.936 68.868 0.212 0.000 0.960 33 T HN 0.510 nan 8.240 nan 0.000 0.441 34 V N 2.125 122.085 119.914 0.077 0.000 2.604 34 V HA 0.643 4.763 4.120 -0.000 0.000 0.305 34 V C -0.284 175.817 176.094 0.012 0.000 1.043 34 V CA -0.868 61.464 62.300 0.052 0.000 0.888 34 V CB 1.848 33.726 31.823 0.092 0.000 0.995 34 V HN 1.088 nan 8.190 nan 0.000 0.429 35 C N 5.166 124.458 119.300 -0.013 0.000 2.441 35 C HA 0.876 5.336 4.460 -0.000 0.000 0.318 35 C C -0.736 174.211 174.990 -0.071 0.000 1.222 35 C CA -0.145 58.848 59.018 -0.043 0.000 1.474 35 C CB 0.834 28.551 27.740 -0.037 0.000 2.125 35 C HN 0.732 nan 8.230 nan 0.000 0.479 36 V N 7.197 127.037 119.914 -0.124 0.000 2.525 36 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 36 V C -0.513 175.420 176.094 -0.269 0.000 1.034 36 V CA -0.307 61.874 62.300 -0.197 0.000 0.863 36 V CB 1.589 33.249 31.823 -0.272 0.000 0.999 36 V HN 0.812 nan 8.190 nan 0.000 0.423 37 L N 5.727 126.822 121.223 -0.213 0.000 2.365 37 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 37 L C -0.784 175.950 176.870 -0.226 0.000 1.000 37 L CA -0.550 54.154 54.840 -0.227 0.000 0.819 37 L CB 2.080 44.092 42.059 -0.078 0.000 1.284 37 L HN 0.393 nan 8.230 nan 0.000 0.418 38 L N 2.188 123.186 121.223 -0.376 0.000 2.334 38 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 38 L C -0.378 176.460 176.870 -0.054 0.000 1.020 38 L CA -0.662 54.000 54.840 -0.296 0.000 0.812 38 L CB 1.998 43.775 42.059 -0.469 0.000 1.264 38 L HN 0.607 nan 8.230 nan 0.000 0.439 39 E N 0.231 120.427 120.200 -0.006 0.000 2.369 39 E HA 0.795 5.145 4.350 -0.000 0.000 0.270 39 E C -0.383 176.235 176.600 0.029 0.000 0.909 39 E CA -0.672 55.776 56.400 0.080 0.000 0.775 39 E CB 2.843 32.623 29.700 0.134 0.000 1.270 39 E HN 0.780 nan 8.360 nan 0.000 0.445 40 G N 0.819 109.661 108.800 0.070 0.000 2.452 40 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.224 40 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.224 40 G C -1.290 173.681 174.900 0.118 0.000 1.208 40 G CA -0.872 44.249 45.100 0.035 0.000 0.946 40 G HN 0.421 nan 8.290 nan 0.000 0.481 41 E N 1.206 121.475 120.200 0.115 0.000 1.979 41 E HA 0.312 4.662 4.350 -0.000 0.000 0.285 41 E C 0.872 177.589 176.600 0.193 0.000 1.188 41 E CA 0.016 56.524 56.400 0.180 0.000 1.214 41 E CB -0.225 29.602 29.700 0.211 0.000 1.210 41 E HN 0.480 nan 8.360 nan 0.000 0.477 42 I N -2.384 118.288 120.570 0.169 0.000 4.147 42 I HA 0.211 4.381 4.170 -0.000 0.000 0.329 42 I C 0.924 177.157 176.117 0.194 0.000 1.424 42 I CA -0.294 61.104 61.300 0.163 0.000 1.127 42 I CB 0.471 38.568 38.000 0.162 0.000 1.128 42 I HN -0.044 nan 8.210 nan 0.000 0.417 43 E N 2.157 122.459 120.200 0.170 0.000 2.130 43 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 43 E C 2.206 178.919 176.600 0.189 0.000 0.998 43 E CA 2.602 59.109 56.400 0.179 0.000 0.806 43 E CB -0.372 29.373 29.700 0.076 0.000 0.738 43 E HN 0.728 nan 8.360 nan 0.000 0.459 44 T N -1.646 112.969 114.554 0.101 0.000 2.962 44 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 44 T C 1.946 176.654 174.700 0.013 0.000 1.088 44 T CA 1.105 63.236 62.100 0.051 0.000 1.127 44 T CB -0.420 68.459 68.868 0.018 0.000 0.883 44 T HN 0.215 nan 8.240 nan 0.000 0.493 45 S N 0.648 116.332 115.700 -0.027 0.000 2.399 45 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 45 S C 1.745 176.213 174.600 -0.221 0.000 1.022 45 S CA 0.572 58.663 58.200 -0.182 0.000 0.983 45 S CB -0.928 62.059 63.200 -0.356 0.000 0.803 45 S HN 0.648 nan 8.310 nan 0.000 0.480 46 Y N 2.666 122.926 120.300 -0.067 0.000 2.243 46 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 46 Y C 3.298 179.176 175.900 -0.036 0.000 1.124 46 Y CA 1.291 59.360 58.100 -0.051 0.000 1.159 46 Y CB -0.819 37.616 38.460 -0.041 0.000 1.008 46 Y HN 0.526 nan 8.280 nan 0.000 0.527 47 T N -3.249 111.388 114.554 0.139 0.000 3.044 47 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 47 T C 1.254 175.974 174.700 0.033 0.000 1.073 47 T CA 0.573 62.717 62.100 0.073 0.000 1.125 47 T CB 0.122 69.024 68.868 0.058 0.000 0.908 47 T HN -0.028 nan 8.240 nan 0.000 0.480 48 K N 0.779 121.189 120.400 0.017 0.000 2.501 48 K HA 0.621 4.941 4.320 -0.000 0.000 0.204 48 K C 0.844 177.432 176.600 -0.020 0.000 1.067 48 K CA 0.355 56.641 56.287 -0.001 0.000 1.060 48 K CB 0.740 33.239 32.500 -0.001 0.000 0.873 48 K HN 0.414 nan 8.250 nan 0.000 0.540 49 A N 2.290 125.090 122.820 -0.034 0.000 2.783 49 A HA -0.215 4.105 4.320 -0.000 0.000 0.292 49 A C -0.077 177.468 177.584 -0.064 0.000 1.495 49 A CA 1.220 53.221 52.037 -0.059 0.000 0.787 49 A CB -2.020 16.953 19.000 -0.045 0.000 1.017 49 A HN 0.375 nan 8.150 nan 0.000 0.516 50 D N -0.059 120.302 120.400 -0.065 0.000 2.441 50 D HA 0.374 5.014 4.640 -0.000 0.000 0.221 50 D C 0.899 177.144 176.300 -0.092 0.000 1.156 50 D CA -0.411 53.551 54.000 -0.064 0.000 0.896 50 D CB 0.037 40.809 40.800 -0.047 0.000 1.028 50 D HN 0.252 nan 8.370 nan 0.000 0.509 51 N N 1.368 120.012 118.700 -0.093 0.000 2.521 51 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 51 N C 1.605 177.060 175.510 -0.091 0.000 1.146 51 N CA 0.349 53.334 53.050 -0.110 0.000 0.893 51 N CB 0.115 38.543 38.487 -0.098 0.000 0.975 51 N HN 0.490 nan 8.380 nan 0.000 0.451 52 S N -0.196 115.456 115.700 -0.079 0.000 2.447 52 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 52 S C 1.812 176.349 174.600 -0.104 0.000 1.006 52 S CA 0.971 59.125 58.200 -0.076 0.000 0.957 52 S CB -0.516 62.640 63.200 -0.073 0.000 0.773 52 S HN 0.165 nan 8.310 nan 0.000 0.507 53 V N -1.396 118.452 119.914 -0.110 0.000 3.649 53 V HA 0.469 4.589 4.120 -0.000 0.000 0.275 53 V C 0.636 176.769 176.094 0.064 0.000 1.281 53 V CA -0.267 61.968 62.300 -0.108 0.000 1.143 53 V CB -0.948 30.840 31.823 -0.058 0.000 0.892 53 V HN 0.461 nan 8.190 nan 0.000 0.441 54 I N 1.724 122.265 120.570 -0.047 0.000 2.312 54 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 54 I C -0.160 175.956 176.117 -0.001 0.000 1.031 54 I CA -0.490 60.761 61.300 -0.082 0.000 1.293 54 I CB 1.549 39.418 38.000 -0.219 0.000 1.403 54 I HN -0.056 nan 8.210 nan 0.000 0.484 55 V N 7.204 127.145 119.914 0.045 0.000 2.415 55 V HA 0.169 4.289 4.120 -0.000 0.000 0.267 55 V C 0.980 177.126 176.094 0.087 0.000 1.042 55 V CA -0.470 61.805 62.300 -0.043 0.000 1.000 55 V CB 0.643 32.288 31.823 -0.296 0.000 1.015 55 V HN 0.857 nan 8.190 nan 0.000 0.478 56 A N 4.395 127.249 122.820 0.056 0.000 2.531 56 A HA 0.276 4.596 4.320 -0.000 0.000 0.236 56 A C 1.691 179.323 177.584 0.080 0.000 1.062 56 A CA 0.462 52.542 52.037 0.073 0.000 0.760 56 A CB 0.165 19.189 19.000 0.040 0.000 0.995 56 A HN 1.099 nan 8.150 nan 0.000 0.501 57 T N -0.559 114.052 114.554 0.094 0.000 2.833 57 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 57 T C 1.244 175.947 174.700 0.004 0.000 1.054 57 T CA 1.949 64.063 62.100 0.024 0.000 1.135 57 T CB -0.470 68.418 68.868 0.034 0.000 0.869 57 T HN 0.722 nan 8.240 nan 0.000 0.466 58 D N 1.319 121.734 120.400 0.025 0.000 2.123 58 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 58 D C 2.226 178.548 176.300 0.037 0.000 0.992 58 D CA 1.437 55.454 54.000 0.028 0.000 0.833 58 D CB -0.311 40.512 40.800 0.038 0.000 0.954 58 D HN 0.452 nan 8.370 nan 0.000 0.455 59 S N -0.563 115.169 115.700 0.055 0.000 2.402 59 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 59 S C 2.071 176.740 174.600 0.115 0.000 1.021 59 S CA 0.547 58.800 58.200 0.089 0.000 0.974 59 S CB -0.225 63.040 63.200 0.110 0.000 0.800 59 S HN 0.348 nan 8.310 nan 0.000 0.484 60 I N 1.693 122.311 120.570 0.080 0.000 2.179 60 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 60 I C 2.575 178.706 176.117 0.024 0.000 1.088 60 I CA 1.266 62.623 61.300 0.095 0.000 1.357 60 I CB -0.309 37.609 38.000 -0.137 0.000 1.051 60 I HN 0.262 nan 8.210 nan 0.000 0.409 61 K N 1.144 121.504 120.400 -0.067 0.000 2.032 61 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 61 K C 1.950 178.358 176.600 -0.320 0.000 1.048 61 K CA 1.937 58.094 56.287 -0.217 0.000 0.927 61 K CB -0.104 32.305 32.500 -0.152 0.000 0.712 61 K HN 0.261 nan 8.250 nan 0.000 0.441 62 N N 0.278 118.931 118.700 -0.078 0.000 2.104 62 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 62 N C 1.711 177.230 175.510 0.015 0.000 1.024 62 N CA 1.905 54.978 53.050 0.040 0.000 0.853 62 N CB -0.784 37.761 38.487 0.096 0.000 1.008 62 N HN 0.279 nan 8.380 nan 0.000 0.424 63 T N 1.629 116.188 114.554 0.009 0.000 2.788 63 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 63 T C 2.101 176.760 174.700 -0.069 0.000 1.044 63 T CA 0.589 62.659 62.100 -0.049 0.000 1.139 63 T CB -0.134 68.726 68.868 -0.014 0.000 0.867 63 T HN 0.197 nan 8.240 nan 0.000 0.454 64 I N -0.041 120.493 120.570 -0.059 0.000 2.179 64 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 64 I C 2.156 178.325 176.117 0.087 0.000 1.088 64 I CA 1.401 62.689 61.300 -0.020 0.000 1.357 64 I CB -0.391 37.549 38.000 -0.100 0.000 1.051 64 I HN 0.209 nan 8.210 nan 0.000 0.409 65 Y N 0.613 120.966 120.300 0.087 0.000 2.181 65 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 65 Y C 2.409 178.335 175.900 0.043 0.000 1.146 65 Y CA 0.974 59.115 58.100 0.068 0.000 1.164 65 Y CB -0.937 37.554 38.460 0.052 0.000 0.982 65 Y HN 0.083 nan 8.280 nan 0.000 0.515 66 I N -0.634 120.040 120.570 0.174 0.000 2.179 66 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 66 I C 2.173 178.311 176.117 0.035 0.000 1.088 66 I CA 1.865 63.206 61.300 0.069 0.000 1.357 66 I CB -0.642 37.361 38.000 0.006 0.000 1.051 66 I HN 0.186 nan 8.210 nan 0.000 0.409 67 T N 0.662 115.224 114.554 0.013 0.000 2.746 67 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 67 T C 2.022 176.854 174.700 0.220 0.000 1.039 67 T CA 1.395 63.517 62.100 0.037 0.000 1.142 67 T CB -0.329 68.493 68.868 -0.077 0.000 0.866 67 T HN 0.481 nan 8.240 nan 0.000 0.444 68 A N 1.449 124.431 122.820 0.270 0.000 1.972 68 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 68 A C 2.180 179.777 177.584 0.021 0.000 1.169 68 A CA 1.818 53.913 52.037 0.097 0.000 0.635 68 A CB -0.434 18.579 19.000 0.022 0.000 0.810 68 A HN 0.363 nan 8.150 nan 0.000 0.446 69 K N 0.123 120.557 120.400 0.056 0.000 2.097 69 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 69 K C 1.802 178.411 176.600 0.015 0.000 1.050 69 K CA 1.744 58.048 56.287 0.028 0.000 0.938 69 K CB -0.226 32.297 32.500 0.037 0.000 0.718 69 K HN 0.588 nan 8.250 nan 0.000 0.442 70 Q N -0.244 119.569 119.800 0.022 0.000 2.319 70 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 70 Q C -0.419 175.587 176.000 0.010 0.000 0.896 70 Q CA -0.001 55.808 55.803 0.009 0.000 0.942 70 Q CB 0.550 29.287 28.738 -0.003 0.000 1.083 70 Q HN 0.229 nan 8.270 nan 0.000 0.510 71 N N 0.582 119.297 118.700 0.024 0.000 2.525 71 N HA 0.378 5.117 4.740 -0.000 0.000 0.270 71 N C -2.921 172.576 175.510 -0.023 0.000 1.321 71 N CA -1.524 51.544 53.050 0.029 0.000 0.797 71 N CB 1.903 40.452 38.487 0.103 0.000 1.529 71 N HN -0.218 nan 8.380 nan 0.000 0.491 72 P HA 0.049 nan 4.420 nan 0.000 0.271 72 P C 0.938 178.104 177.300 -0.223 0.000 1.218 72 P CA -0.295 62.713 63.100 -0.153 0.000 0.780 72 P CB 0.678 32.304 31.700 -0.124 0.000 0.901 73 V N -0.879 118.742 119.914 -0.489 0.000 3.621 73 V HA 0.215 4.335 4.120 -0.000 0.000 0.285 73 V C 0.516 176.299 176.094 -0.519 0.000 1.346 73 V CA 0.500 62.358 62.300 -0.737 0.000 1.104 73 V CB -0.320 30.935 31.823 -0.946 0.000 0.913 73 V HN 0.541 nan 8.190 nan 0.000 0.432 74 T N 2.262 116.549 114.554 -0.446 0.000 2.893 74 T HA 0.608 4.958 4.350 -0.000 0.000 0.293 74 T C -2.945 171.662 174.700 -0.156 0.000 1.027 74 T CA -1.500 60.414 62.100 -0.311 0.000 0.988 74 T CB 2.088 70.714 68.868 -0.404 0.000 1.043 74 T HN 0.323 nan 8.240 nan 0.000 0.461 75 P HA 0.281 nan 4.420 nan 0.000 0.272 75 P C -2.177 175.052 177.300 -0.118 0.000 1.230 75 P CA -1.365 61.692 63.100 -0.071 0.000 0.788 75 P CB 0.423 32.149 31.700 0.043 0.000 0.949 76 P HA -0.141 nan 4.420 nan 0.000 0.220 76 P C 1.076 178.288 177.300 -0.147 0.000 1.148 76 P CA 1.344 64.393 63.100 -0.085 0.000 0.803 76 P CB 0.201 31.844 31.700 -0.096 0.000 0.782 77 E N -0.112 119.887 120.200 -0.335 0.000 2.085 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 77 E C 1.988 178.303 176.600 -0.475 0.000 0.994 77 E CA 0.884 56.931 56.400 -0.590 0.000 0.801 77 E CB -1.055 27.789 29.700 -1.426 0.000 0.743 77 E HN 0.168 nan 8.360 nan 0.000 0.453 78 L N -0.406 120.609 121.223 -0.347 0.000 2.023 78 L HA -0.032 4.307 4.340 -0.000 0.000 0.205 78 L C 2.008 178.827 176.870 -0.086 0.000 1.073 78 L CA 1.494 56.228 54.840 -0.175 0.000 0.745 78 L CB -0.597 41.419 42.059 -0.071 0.000 0.900 78 L HN 0.127 nan 8.230 nan 0.000 0.435 79 F N 0.722 120.564 119.950 -0.181 0.000 2.126 79 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 79 F C 2.180 177.910 175.800 -0.117 0.000 1.096 79 F CA 1.702 59.616 58.000 -0.143 0.000 1.255 79 F CB -1.040 37.871 39.000 -0.149 0.000 0.997 79 F HN 0.148 nan 8.300 nan 0.000 0.479 80 G N -1.035 107.627 108.800 -0.229 0.000 2.422 80 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 80 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 80 G C 1.823 176.578 174.900 -0.242 0.000 1.146 80 G CA 0.983 45.919 45.100 -0.274 0.000 0.769 80 G HN 0.439 nan 8.290 nan 0.000 0.547 81 S N 0.412 115.991 115.700 -0.202 0.000 2.368 81 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 81 S C 2.276 176.788 174.600 -0.146 0.000 1.029 81 S CA 0.772 58.883 58.200 -0.148 0.000 0.988 81 S CB -0.188 62.926 63.200 -0.143 0.000 0.838 81 S HN 0.388 nan 8.310 nan 0.000 0.462 82 I N 1.019 121.478 120.570 -0.185 0.000 2.179 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 82 I C 2.309 178.302 176.117 -0.205 0.000 1.088 82 I CA 0.846 62.044 61.300 -0.171 0.000 1.357 82 I CB -0.317 37.592 38.000 -0.151 0.000 1.051 82 I HN 0.235 nan 8.210 nan 0.000 0.409 83 L N 1.123 122.135 121.223 -0.352 0.000 2.017 83 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 83 L C 2.338 179.196 176.870 -0.021 0.000 1.073 83 L CA 2.262 56.926 54.840 -0.293 0.000 0.745 83 L CB -1.288 40.470 42.059 -0.502 0.000 0.894 83 L HN 0.197 nan 8.230 nan 0.000 0.432 84 G N -2.182 106.602 108.800 -0.027 0.000 2.402 84 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 84 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 84 G C 1.442 176.383 174.900 0.067 0.000 1.162 84 G CA 1.085 46.226 45.100 0.068 0.000 0.777 84 G HN 0.421 nan 8.290 nan 0.000 0.539 85 T N 0.050 114.599 114.554 -0.008 0.000 2.788 85 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 85 T C 2.006 176.677 174.700 -0.048 0.000 1.044 85 T CA 1.639 63.725 62.100 -0.024 0.000 1.139 85 T CB -0.350 68.493 68.868 -0.042 0.000 0.867 85 T HN 0.599 nan 8.240 nan 0.000 0.454 86 H N 0.562 119.530 119.070 -0.171 0.000 2.319 86 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 86 H C 1.768 176.925 175.328 -0.285 0.000 1.097 86 H CA 1.823 57.694 56.048 -0.294 0.000 1.285 86 H CB -0.566 28.909 29.762 -0.478 0.000 1.368 86 H HN 0.375 nan 8.280 nan 0.000 0.495 87 F N 0.367 120.267 119.950 -0.084 0.000 2.186 87 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 87 F C 2.565 178.322 175.800 -0.072 0.000 1.090 87 F CA 1.370 59.344 58.000 -0.043 0.000 1.307 87 F CB -0.458 38.561 39.000 0.031 0.000 1.019 87 F HN 0.364 nan 8.300 nan 0.000 0.489 88 I N -2.131 118.482 120.570 0.072 0.000 2.617 88 I HA -0.089 4.081 4.170 -0.000 0.000 0.256 88 I C 1.793 177.887 176.117 -0.040 0.000 1.167 88 I CA 1.455 62.767 61.300 0.021 0.000 1.469 88 I CB -0.587 37.427 38.000 0.023 0.000 1.098 88 I HN 0.097 nan 8.210 nan 0.000 0.436 89 E N 1.426 121.555 120.200 -0.119 0.000 2.122 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 89 E C 1.918 178.369 176.600 -0.248 0.000 0.977 89 E CA 0.721 57.030 56.400 -0.151 0.000 0.820 89 E CB 0.065 29.675 29.700 -0.151 0.000 0.770 89 E HN 0.344 nan 8.360 nan 0.000 0.462 90 K N 0.288 120.415 120.400 -0.455 0.000 2.103 90 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 90 K C -0.277 175.905 176.600 -0.697 0.000 1.052 90 K CA 0.921 56.786 56.287 -0.702 0.000 0.945 90 K CB 0.083 31.869 32.500 -1.191 0.000 0.722 90 K HN -0.026 nan 8.250 nan 0.000 0.443 91 Y N 1.105 121.341 120.300 -0.107 0.000 2.334 91 Y HA 0.313 4.863 4.550 -0.000 0.000 0.336 91 Y C 0.681 176.559 175.900 -0.037 0.000 0.960 91 Y CA -1.079 57.002 58.100 -0.031 0.000 1.164 91 Y CB 1.347 39.767 38.460 -0.067 0.000 1.155 91 Y HN -0.033 nan 8.280 nan 0.000 0.478 92 N N 1.330 120.137 118.700 0.178 0.000 2.094 92 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 92 N C 1.579 177.144 175.510 0.092 0.000 1.023 92 N CA 1.799 54.933 53.050 0.140 0.000 0.857 92 N CB -0.184 38.390 38.487 0.146 0.000 1.013 92 N HN 0.787 nan 8.380 nan 0.000 0.426 93 H N -1.040 117.990 119.070 -0.066 0.000 2.539 93 H HA 0.181 4.737 4.556 -0.000 0.000 0.269 93 H C 0.117 175.142 175.328 -0.504 0.000 0.980 93 H CA -0.234 55.673 56.048 -0.236 0.000 1.152 93 H CB 0.164 29.889 29.762 -0.062 0.000 1.407 93 H HN -0.015 nan 8.280 nan 0.000 0.564 94 I N 3.109 123.239 120.570 -0.733 0.000 2.325 94 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 94 I C 0.537 176.402 176.117 -0.421 0.000 1.019 94 I CA -0.370 60.608 61.300 -0.537 0.000 1.302 94 I CB 0.993 38.815 38.000 -0.295 0.000 1.401 94 I HN 0.301 nan 8.210 nan 0.000 0.485 95 H N 4.465 123.513 119.070 -0.037 0.000 2.827 95 H HA 0.523 5.079 4.556 -0.000 0.000 0.269 95 H C 0.272 175.573 175.328 -0.046 0.000 1.031 95 H CA 0.028 56.064 56.048 -0.020 0.000 1.202 95 H CB 1.301 31.064 29.762 0.003 0.000 1.511 95 H HN 0.624 nan 8.280 nan 0.000 0.517 96 A N 0.721 123.537 122.820 -0.007 0.000 2.520 96 A HA 0.754 5.074 4.320 -0.000 0.000 0.298 96 A C -1.151 176.260 177.584 -0.287 0.000 1.051 96 A CA -0.158 51.792 52.037 -0.146 0.000 0.690 96 A CB 1.539 20.459 19.000 -0.132 0.000 1.281 96 A HN 0.201 nan 8.150 nan 0.000 0.402 97 A N 1.825 124.407 122.820 -0.396 0.000 2.371 97 A HA 0.778 5.098 4.320 -0.000 0.000 0.311 97 A C -1.176 176.095 177.584 -0.522 0.000 1.068 97 A CA -0.541 51.272 52.037 -0.374 0.000 0.744 97 A CB 0.928 19.852 19.000 -0.126 0.000 1.239 97 A HN 0.835 nan 8.150 nan 0.000 0.435 98 H N 1.827 120.832 119.070 -0.107 0.000 2.638 98 H HA 0.458 5.014 4.556 -0.000 0.000 0.317 98 H C -1.181 174.085 175.328 -0.104 0.000 1.006 98 H CA -0.373 55.622 56.048 -0.088 0.000 1.222 98 H CB 1.498 31.210 29.762 -0.084 0.000 1.419 98 H HN 0.333 nan 8.280 nan 0.000 0.489 99 V N 4.387 124.299 119.914 -0.003 0.000 2.409 99 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 99 V C -0.067 176.008 176.094 -0.032 0.000 1.020 99 V CA -0.876 61.399 62.300 -0.042 0.000 0.848 99 V CB 1.507 33.284 31.823 -0.076 0.000 0.990 99 V HN 0.653 nan 8.190 nan 0.000 0.430 100 N N 4.877 123.557 118.700 -0.033 0.000 2.342 100 N HA 0.687 5.427 4.740 -0.000 0.000 0.293 100 N C -1.012 174.481 175.510 -0.028 0.000 1.026 100 N CA -0.324 52.705 53.050 -0.036 0.000 0.857 100 N CB 2.427 40.892 38.487 -0.036 0.000 1.256 100 N HN 0.548 nan 8.380 nan 0.000 0.484 101 I N 1.246 121.794 120.570 -0.037 0.000 2.498 101 I HA 0.379 4.548 4.170 -0.000 0.000 0.290 101 I C -0.633 175.439 176.117 -0.076 0.000 1.032 101 I CA -1.031 60.254 61.300 -0.025 0.000 1.073 101 I CB 2.223 40.229 38.000 0.010 0.000 1.251 101 I HN -0.021 nan 8.210 nan 0.000 0.426 102 V N 5.039 124.888 119.914 -0.108 0.000 2.384 102 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 102 V C -0.339 175.539 176.094 -0.361 0.000 1.020 102 V CA -0.518 61.651 62.300 -0.217 0.000 0.850 102 V CB 1.532 33.221 31.823 -0.223 0.000 0.987 102 V HN 0.800 nan 8.190 nan 0.000 0.436 103 C N 5.291 124.391 119.300 -0.333 0.000 2.295 103 C HA 0.528 4.988 4.460 -0.000 0.000 0.331 103 C C 0.241 174.994 174.990 -0.396 0.000 1.280 103 C CA -0.783 58.052 59.018 -0.304 0.000 1.746 103 C CB -0.424 27.204 27.740 -0.186 0.000 2.328 103 C HN 0.785 nan 8.230 nan 0.000 0.521 104 H N 1.734 120.751 119.070 -0.089 0.000 2.467 104 H HA 0.343 4.899 4.556 -0.000 0.000 0.331 104 H C 0.065 175.245 175.328 -0.247 0.000 1.120 104 H CA -0.193 55.745 56.048 -0.183 0.000 1.270 104 H CB 0.945 30.564 29.762 -0.238 0.000 1.466 104 H HN 0.531 nan 8.280 nan 0.000 0.504 105 R N 1.903 122.305 120.500 -0.163 0.000 2.347 105 R HA 0.072 4.412 4.340 -0.000 0.000 0.304 105 R C -0.665 175.454 176.300 -0.302 0.000 1.072 105 R CA 0.190 56.202 56.100 -0.148 0.000 0.980 105 R CB 0.552 30.817 30.300 -0.058 0.000 0.986 105 R HN 0.538 nan 8.270 nan 0.000 0.448 106 W N 2.191 123.502 121.300 0.017 0.000 2.466 106 W HA 0.210 4.870 4.660 0.000 0.000 0.303 106 W C -0.477 176.114 176.519 0.120 0.000 0.999 106 W CA -0.687 56.673 57.345 0.025 0.000 1.437 106 W CB 2.033 31.388 29.460 -0.176 0.000 1.274 106 W HN 0.367 nan 8.180 nan 0.000 0.417 107 T N 3.320 118.137 114.554 0.439 0.000 2.799 107 T HA 0.261 4.611 4.350 -0.000 0.000 0.286 107 T C 0.223 175.158 174.700 0.391 0.000 0.973 107 T CA -0.669 61.634 62.100 0.338 0.000 1.035 107 T CB 0.898 69.892 68.868 0.210 0.000 0.932 107 T HN 0.261 nan 8.240 nan 0.000 0.469 108 R N 3.555 124.247 120.500 0.319 0.000 2.538 108 R HA 0.139 4.479 4.340 -0.000 0.000 0.282 108 R C 0.207 176.510 176.300 0.004 0.000 1.009 108 R CA 0.011 56.152 56.100 0.069 0.000 1.063 108 R CB 0.219 30.542 30.300 0.038 0.000 0.945 108 R HN 0.619 nan 8.270 nan 0.000 0.414 109 M N 3.272 122.813 119.600 -0.099 0.000 2.238 109 M HA 0.018 4.498 4.480 -0.000 0.000 0.347 109 M C -0.383 175.899 176.300 -0.029 0.000 1.173 109 M CA 0.490 55.760 55.300 -0.051 0.000 1.147 109 M CB 0.731 33.264 32.600 -0.111 0.000 1.547 109 M HN 0.471 nan 8.290 nan 0.000 0.455 110 D N 4.020 124.418 120.400 -0.004 0.000 2.274 110 D HA 0.367 5.007 4.640 -0.000 0.000 0.239 110 D C -0.611 175.689 176.300 -0.001 0.000 1.104 110 D CA -0.067 53.935 54.000 0.003 0.000 0.840 110 D CB 1.286 42.093 40.800 0.011 0.000 1.100 110 D HN 0.266 nan 8.370 nan 0.000 0.477 111 I N 2.160 122.735 120.570 0.008 0.000 2.389 111 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 111 I C 0.283 176.406 176.117 0.009 0.000 0.999 111 I CA -0.467 60.837 61.300 0.006 0.000 1.129 111 I CB 1.335 39.347 38.000 0.020 0.000 1.288 111 I HN 0.316 nan 8.210 nan 0.000 0.444 112 D N 5.289 125.691 120.400 0.004 0.000 2.751 112 D HA -0.195 4.444 4.640 -0.000 0.000 0.233 112 D C 1.274 177.576 176.300 0.002 0.000 1.149 112 D CA 1.500 55.502 54.000 0.003 0.000 0.682 112 D CB -0.889 39.913 40.800 0.003 0.000 1.068 112 D HN 1.148 nan 8.370 nan 0.000 0.429 113 G N -0.345 108.457 108.800 0.004 0.000 2.179 113 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.260 113 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.260 113 G C 0.196 175.097 174.900 0.001 0.000 0.977 113 G CA 0.876 45.978 45.100 0.004 0.000 0.641 113 G HN 0.679 nan 8.290 nan 0.000 0.533 114 K N 0.162 120.560 120.400 -0.003 0.000 2.270 114 K HA 0.650 4.970 4.320 -0.000 0.000 0.255 114 K C -3.250 173.341 176.600 -0.016 0.000 0.936 114 K CA -2.431 53.848 56.287 -0.013 0.000 0.809 114 K CB 2.802 35.287 32.500 -0.025 0.000 1.131 114 K HN -0.029 nan 8.250 nan 0.000 0.427 115 P HA -0.058 nan 4.420 nan 0.000 0.267 115 P C -0.769 176.487 177.300 -0.073 0.000 1.209 115 P CA 0.202 63.283 63.100 -0.032 0.000 0.763 115 P CB 0.231 31.916 31.700 -0.025 0.000 0.816 116 H N 6.493 125.456 119.070 -0.178 0.000 2.582 116 H HA 0.107 4.663 4.556 -0.000 0.000 0.345 116 H C -1.326 173.815 175.328 -0.311 0.000 1.104 116 H CA -1.710 54.184 56.048 -0.256 0.000 1.390 116 H CB 1.175 30.754 29.762 -0.305 0.000 1.461 116 H HN 0.283 nan 8.280 nan 0.000 0.551 117 P HA -0.095 nan 4.420 nan 0.000 0.223 117 P C 0.344 177.566 177.300 -0.131 0.000 1.151 117 P CA 1.474 64.378 63.100 -0.327 0.000 0.787 117 P CB 0.251 31.760 31.700 -0.319 0.000 0.788 118 H N -3.978 115.091 119.070 -0.002 0.000 3.192 118 H HA 0.479 5.035 4.556 -0.000 0.000 0.247 118 H C -0.859 174.370 175.328 -0.166 0.000 1.203 118 H CA -0.389 55.658 56.048 -0.001 0.000 0.973 118 H CB -0.045 29.780 29.762 0.105 0.000 2.500 118 H HN -0.193 nan 8.280 nan 0.000 0.678 119 S N 1.030 116.425 115.700 -0.509 0.000 2.521 119 S HA 0.649 5.119 4.470 -0.000 0.000 0.295 119 S C -1.090 173.027 174.600 -0.805 0.000 1.098 119 S CA -0.462 57.440 58.200 -0.497 0.000 0.999 119 S CB 1.546 64.435 63.200 -0.519 0.000 1.034 119 S HN 0.273 nan 8.310 nan 0.000 0.483 120 F N 1.322 121.263 119.950 -0.014 0.000 2.613 120 F HA 0.661 5.188 4.527 -0.000 0.000 0.314 120 F C -0.322 175.606 175.800 0.213 0.000 1.075 120 F CA -0.905 57.150 58.000 0.092 0.000 0.945 120 F CB 1.346 40.385 39.000 0.064 0.000 1.310 120 F HN 0.421 nan 8.300 nan 0.000 0.467 121 I N 1.468 122.334 120.570 0.492 0.000 2.608 121 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 121 I C -0.796 175.556 176.117 0.392 0.000 1.049 121 I CA -1.065 60.477 61.300 0.404 0.000 1.063 121 I CB 1.731 39.852 38.000 0.203 0.000 1.248 121 I HN 0.652 nan 8.210 nan 0.000 0.424 122 R N 5.563 126.194 120.500 0.218 0.000 2.308 122 R HA 0.180 4.520 4.340 -0.000 0.000 0.325 122 R C -0.930 175.367 176.300 -0.004 0.000 1.161 122 R CA -0.395 55.653 56.100 -0.088 0.000 1.022 122 R CB -0.087 30.009 30.300 -0.340 0.000 1.091 122 R HN 0.526 nan 8.270 nan 0.000 0.497 123 D N 3.814 124.233 120.400 0.031 0.000 2.517 123 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 123 D C -0.902 175.409 176.300 0.019 0.000 1.158 123 D CA 0.176 54.200 54.000 0.040 0.000 0.992 123 D CB -0.006 40.836 40.800 0.070 0.000 1.058 123 D HN 0.665 nan 8.370 nan 0.000 0.516 124 S N 1.830 117.529 115.700 -0.001 0.000 3.386 124 S HA -0.153 4.317 4.470 -0.000 0.000 0.810 124 S C 0.084 174.673 174.600 -0.018 0.000 1.062 124 S CA -0.454 57.745 58.200 -0.002 0.000 1.151 124 S CB -0.535 62.674 63.200 0.015 0.000 0.758 124 S HN 0.341 nan 8.310 nan 0.000 0.308 125 E N 0.850 121.044 120.200 -0.010 0.000 2.437 125 E HA 0.174 4.524 4.350 -0.000 0.000 0.189 125 E C 0.812 177.418 176.600 0.011 0.000 1.054 125 E CA 0.298 56.694 56.400 -0.007 0.000 0.874 125 E CB 0.041 29.738 29.700 -0.006 0.000 1.011 125 E HN 0.685 nan 8.360 nan 0.000 0.474 126 E N 1.788 122.001 120.200 0.022 0.000 2.452 126 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 126 E C -0.311 176.317 176.600 0.047 0.000 0.987 126 E CA 0.383 56.812 56.400 0.047 0.000 0.926 126 E CB 0.496 30.244 29.700 0.081 0.000 0.934 126 E HN -0.267 nan 8.360 nan 0.000 0.452 127 K N 3.351 123.778 120.400 0.045 0.000 2.340 127 K HA 0.398 4.718 4.320 -0.000 0.000 0.244 127 K C -0.555 176.080 176.600 0.059 0.000 0.973 127 K CA -0.828 55.456 56.287 -0.004 0.000 0.828 127 K CB 1.764 34.228 32.500 -0.061 0.000 1.226 127 K HN 0.505 nan 8.250 nan 0.000 0.437 128 R N 1.993 122.483 120.500 -0.016 0.000 2.437 128 R HA 0.346 4.685 4.340 -0.000 0.000 0.310 128 R C -0.877 175.364 176.300 -0.098 0.000 0.955 128 R CA -0.362 55.729 56.100 -0.014 0.000 0.851 128 R CB 0.681 30.843 30.300 -0.230 0.000 1.161 128 R HN 0.600 nan 8.270 nan 0.000 0.446 129 N N 2.588 121.235 118.700 -0.088 0.000 2.328 129 N HA 0.486 5.226 4.740 -0.000 0.000 0.299 129 N C -1.304 174.122 175.510 -0.139 0.000 1.179 129 N CA -0.615 52.363 53.050 -0.120 0.000 0.793 129 N CB 2.460 40.879 38.487 -0.114 0.000 1.366 129 N HN 0.202 nan 8.380 nan 0.000 0.493 130 V N 0.554 120.396 119.914 -0.120 0.000 2.925 130 V HA 0.386 4.506 4.120 -0.000 0.000 0.311 130 V C -0.719 175.319 176.094 -0.093 0.000 1.104 130 V CA -0.752 61.475 62.300 -0.121 0.000 0.954 130 V CB 2.097 33.846 31.823 -0.123 0.000 1.022 130 V HN 0.606 nan 8.190 nan 0.000 0.427 131 Q N 2.086 121.837 119.800 -0.081 0.000 2.325 131 Q HA 0.702 5.042 4.340 -0.000 0.000 0.270 131 Q C -1.694 174.291 176.000 -0.025 0.000 1.020 131 Q CA -0.320 55.454 55.803 -0.048 0.000 0.785 131 Q CB 1.998 30.709 28.738 -0.045 0.000 1.259 131 Q HN 0.597 nan 8.270 nan 0.000 0.452 132 V N 4.479 124.381 119.914 -0.020 0.000 2.444 132 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 132 V C -0.955 175.146 176.094 0.011 0.000 1.022 132 V CA -0.774 61.518 62.300 -0.013 0.000 0.850 132 V CB 1.918 33.704 31.823 -0.062 0.000 0.992 132 V HN 0.801 nan 8.190 nan 0.000 0.426 133 D N 3.987 124.410 120.400 0.038 0.000 2.381 133 D HA 0.400 5.040 4.640 -0.000 0.000 0.235 133 D C -0.678 175.609 176.300 -0.023 0.000 1.068 133 D CA -0.146 53.876 54.000 0.036 0.000 0.832 133 D CB 2.552 43.440 40.800 0.148 0.000 1.101 133 D HN 0.244 nan 8.370 nan 0.000 0.515 134 V N 2.890 122.743 119.914 -0.101 0.000 2.347 134 V HA 0.291 4.411 4.120 -0.000 0.000 0.280 134 V C 0.174 176.216 176.094 -0.085 0.000 1.021 134 V CA -0.633 61.629 62.300 -0.063 0.000 0.847 134 V CB 1.708 33.500 31.823 -0.053 0.000 0.990 134 V HN 0.252 nan 8.190 nan 0.000 0.444 135 V N 4.119 124.016 119.914 -0.029 0.000 2.483 135 V HA 0.346 4.466 4.120 -0.000 0.000 0.297 135 V C 0.168 176.270 176.094 0.013 0.000 1.027 135 V CA -0.840 61.452 62.300 -0.014 0.000 0.855 135 V CB 1.836 33.664 31.823 0.009 0.000 0.995 135 V HN 0.940 nan 8.190 nan 0.000 0.424 136 E N 3.039 123.258 120.200 0.032 0.000 2.480 136 E HA 0.306 4.656 4.350 -0.000 0.000 0.258 136 E C 1.317 177.925 176.600 0.013 0.000 0.984 136 E CA 1.215 57.638 56.400 0.038 0.000 0.930 136 E CB 0.361 30.116 29.700 0.092 0.000 0.936 136 E HN 1.097 nan 8.360 nan 0.000 0.466 137 G N 4.483 113.290 108.800 0.012 0.000 2.184 137 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 137 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 137 G C 0.669 175.576 174.900 0.011 0.000 0.975 137 G CA 0.551 45.654 45.100 0.006 0.000 0.642 137 G HN 0.567 nan 8.290 nan 0.000 0.536 138 K N 0.187 120.597 120.400 0.017 0.000 2.483 138 K HA 0.459 4.779 4.320 -0.000 0.000 0.206 138 K C 1.361 177.981 176.600 0.034 0.000 1.086 138 K CA 0.698 56.998 56.287 0.022 0.000 1.052 138 K CB 1.190 33.702 32.500 0.019 0.000 0.904 138 K HN 1.562 nan 8.250 nan 0.000 0.557 139 G N 2.049 110.873 108.800 0.040 0.000 2.542 139 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 139 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 139 G C -0.672 174.269 174.900 0.069 0.000 1.286 139 G CA -0.611 44.528 45.100 0.065 0.000 0.904 139 G HN 0.123 nan 8.290 nan 0.000 0.577 140 I N 1.166 121.805 120.570 0.114 0.000 2.478 140 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 140 I C -1.331 174.877 176.117 0.151 0.000 1.042 140 I CA -0.681 60.696 61.300 0.128 0.000 1.067 140 I CB 2.069 40.165 38.000 0.161 0.000 1.233 140 I HN 0.318 nan 8.210 nan 0.000 0.431 141 D N 7.802 128.261 120.400 0.099 0.000 2.303 141 D HA 0.558 5.198 4.640 -0.000 0.000 0.236 141 D C -0.426 175.942 176.300 0.114 0.000 1.068 141 D CA -0.050 54.003 54.000 0.089 0.000 0.830 141 D CB 2.481 43.316 40.800 0.059 0.000 1.109 141 D HN 0.299 nan 8.370 nan 0.000 0.496 142 I N 1.974 122.651 120.570 0.178 0.000 2.436 142 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 142 I C 0.079 176.348 176.117 0.254 0.000 1.010 142 I CA -0.727 60.688 61.300 0.192 0.000 1.098 142 I CB 1.703 39.822 38.000 0.198 0.000 1.266 142 I HN -0.112 nan 8.210 nan 0.000 0.434 143 K N 4.649 125.105 120.400 0.093 0.000 2.307 143 K HA 0.543 4.863 4.320 -0.000 0.000 0.263 143 K C -0.862 175.652 176.600 -0.144 0.000 0.973 143 K CA -0.471 55.804 56.287 -0.019 0.000 0.846 143 K CB 2.037 34.494 32.500 -0.072 0.000 1.100 143 K HN 0.486 nan 8.250 nan 0.000 0.438 144 S N 1.155 116.639 115.700 -0.360 0.000 2.565 144 S HA 0.544 5.014 4.470 -0.000 0.000 0.290 144 S C -0.527 173.369 174.600 -1.173 0.000 1.150 144 S CA -0.766 57.059 58.200 -0.626 0.000 1.058 144 S CB 1.426 64.287 63.200 -0.565 0.000 1.032 144 S HN 0.705 nan 8.310 nan 0.000 0.510 145 S N 1.066 116.289 115.700 -0.795 0.000 2.596 145 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 145 S C -1.341 173.162 174.600 -0.162 0.000 1.155 145 S CA -1.074 56.733 58.200 -0.655 0.000 0.827 145 S CB 0.674 63.669 63.200 -0.341 0.000 1.130 145 S HN 0.608 nan 8.310 nan 0.000 0.467 146 L N -0.482 120.786 121.223 0.075 0.000 2.354 146 L HA 1.030 5.370 4.340 -0.000 0.000 0.269 146 L C -0.338 176.583 176.870 0.085 0.000 1.005 146 L CA -0.584 54.387 54.840 0.219 0.000 0.819 146 L CB 1.775 44.061 42.059 0.378 0.000 1.311 146 L HN 1.043 nan 8.230 nan 0.000 0.423 147 S N -0.786 114.957 115.700 0.072 0.000 2.607 147 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 147 S C 0.371 174.989 174.600 0.029 0.000 1.148 147 S CA -0.263 57.953 58.200 0.027 0.000 0.833 147 S CB 1.151 64.347 63.200 -0.006 0.000 1.130 147 S HN 2.245 nan 8.310 nan 0.000 0.470 148 G N -0.191 108.615 108.800 0.011 0.000 2.160 148 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 148 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 148 G C -0.325 174.578 174.900 0.004 0.000 1.008 148 G CA 0.288 45.392 45.100 0.006 0.000 0.724 148 G HN 1.395 nan 8.290 nan 0.000 0.514 149 L N 2.047 123.270 121.223 -0.000 0.000 2.282 149 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 149 L C 0.268 177.097 176.870 -0.068 0.000 1.075 149 L CA -0.247 54.580 54.840 -0.021 0.000 0.839 149 L CB 0.853 42.904 42.059 -0.014 0.000 1.219 149 L HN 0.065 nan 8.230 nan 0.000 0.434 150 T N 5.601 120.114 114.554 -0.068 0.000 2.749 150 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 150 T C -0.348 174.276 174.700 -0.128 0.000 0.970 150 T CA -0.302 61.746 62.100 -0.086 0.000 0.980 150 T CB 0.985 69.828 68.868 -0.042 0.000 0.924 150 T HN 0.531 nan 8.240 nan 0.000 0.456 151 V N 2.273 122.056 119.914 -0.218 0.000 3.102 151 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 151 V C -1.096 174.888 176.094 -0.184 0.000 1.135 151 V CA -1.216 60.910 62.300 -0.290 0.000 1.022 151 V CB 2.154 33.566 31.823 -0.685 0.000 1.056 151 V HN 0.811 nan 8.190 nan 0.000 0.436 152 L N 2.056 123.274 121.223 -0.008 0.000 2.482 152 L HA 0.742 5.082 4.340 -0.000 0.000 0.263 152 L C -0.946 176.059 176.870 0.224 0.000 0.957 152 L CA -0.518 54.379 54.840 0.094 0.000 0.836 152 L CB 2.078 44.092 42.059 -0.076 0.000 1.324 152 L HN 1.062 nan 8.230 nan 0.000 0.406 153 K N 1.305 121.819 120.400 0.190 0.000 2.316 153 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 153 K C -0.178 176.360 176.600 -0.103 0.000 0.934 153 K CA -0.268 56.018 56.287 -0.000 0.000 0.802 153 K CB 1.966 34.352 32.500 -0.190 0.000 1.171 153 K HN 0.539 nan 8.250 nan 0.000 0.426 154 S N 0.631 116.267 115.700 -0.107 0.000 2.575 154 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 154 S C 0.573 175.113 174.600 -0.100 0.000 0.966 154 S CA 0.187 58.300 58.200 -0.145 0.000 0.911 154 S CB 0.073 63.203 63.200 -0.116 0.000 0.780 154 S HN 0.785 nan 8.310 nan 0.000 0.514 155 T N 0.520 115.030 114.554 -0.073 0.000 2.653 155 T HA 0.424 4.774 4.350 -0.000 0.000 0.306 155 T C -1.482 173.190 174.700 -0.047 0.000 1.426 155 T CA -0.386 61.696 62.100 -0.031 0.000 1.008 155 T CB 0.353 69.221 68.868 0.001 0.000 1.692 155 T HN 0.021 nan 8.240 nan 0.000 0.483 156 N N 0.311 119.006 118.700 -0.008 0.000 2.735 156 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 156 N C -1.044 174.435 175.510 -0.051 0.000 1.083 156 N CA 1.420 54.458 53.050 -0.020 0.000 0.703 156 N CB -1.227 37.229 38.487 -0.051 0.000 1.005 156 N HN 0.659 nan 8.380 nan 0.000 0.550 157 S N -0.558 115.135 115.700 -0.012 0.000 2.547 157 S HA 0.667 5.137 4.470 -0.000 0.000 0.281 157 S C -0.940 173.705 174.600 0.075 0.000 1.118 157 S CA -0.609 57.587 58.200 -0.005 0.000 0.947 157 S CB 1.433 64.608 63.200 -0.041 0.000 1.053 157 S HN 0.197 nan 8.310 nan 0.000 0.482 158 Q N 1.931 121.785 119.800 0.089 0.000 2.484 158 Q HA 0.638 4.978 4.340 -0.000 0.000 0.285 158 Q C -1.890 174.197 176.000 0.146 0.000 1.097 158 Q CA -0.831 55.050 55.803 0.129 0.000 0.802 158 Q CB 2.464 31.306 28.738 0.175 0.000 1.444 158 Q HN 0.635 nan 8.270 nan 0.000 0.429 159 F N 3.005 122.902 119.950 -0.088 0.000 3.287 159 F HA 0.397 4.924 4.527 0.000 0.000 0.379 159 F C -1.953 173.851 175.800 0.006 0.000 1.268 159 F CA -0.443 57.489 58.000 -0.114 0.000 1.220 159 F CB 0.836 39.801 39.000 -0.058 0.000 1.687 159 F HN 0.605 nan 8.300 nan 0.000 0.648 160 W N 2.799 123.754 121.300 -0.574 0.000 3.047 160 W HA 0.652 5.312 4.660 -0.001 0.000 0.341 160 W C 0.408 176.603 176.519 -0.541 0.000 1.225 160 W CA -1.372 55.588 57.345 -0.641 0.000 1.150 160 W CB 1.074 29.941 29.460 -0.989 0.000 1.470 160 W HN 1.092 nan 8.180 nan 0.000 0.578 161 G N 0.752 109.439 108.800 -0.189 0.000 2.148 161 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.254 161 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.254 161 G C -0.311 174.403 174.900 -0.311 0.000 0.981 161 G CA 0.374 45.372 45.100 -0.169 0.000 0.670 161 G HN 0.857 nan 8.290 nan 0.000 0.528 162 F N -0.873 118.876 119.950 -0.335 0.000 2.375 162 F HA 0.737 5.264 4.527 0.000 0.000 0.313 162 F C 0.876 176.625 175.800 -0.085 0.000 1.176 162 F CA -1.931 55.927 58.000 -0.236 0.000 1.142 162 F CB 0.486 39.319 39.000 -0.277 0.000 1.275 162 F HN 0.110 nan 8.300 nan 0.000 0.544 163 L N 2.409 123.741 121.223 0.183 0.000 2.540 163 L HA 0.214 4.554 4.340 -0.000 0.000 0.276 163 L C -0.322 176.646 176.870 0.162 0.000 1.212 163 L CA 0.245 55.156 54.840 0.118 0.000 0.893 163 L CB 0.133 42.267 42.059 0.124 0.000 1.138 163 L HN 0.691 nan 8.230 nan 0.000 0.491 164 R N 4.225 124.761 120.500 0.059 0.000 2.439 164 R HA 0.432 4.772 4.340 -0.000 0.000 0.310 164 R C -1.277 175.071 176.300 0.080 0.000 0.955 164 R CA -0.774 55.370 56.100 0.074 0.000 0.853 164 R CB 1.532 31.822 30.300 -0.017 0.000 1.171 164 R HN 0.741 nan 8.270 nan 0.000 0.449 165 D N 0.404 120.875 120.400 0.117 0.000 2.958 165 D HA -0.037 4.602 4.640 -0.000 0.000 0.306 165 D C 0.576 176.923 176.300 0.078 0.000 1.226 165 D CA -0.667 53.396 54.000 0.106 0.000 1.032 165 D CB 0.096 40.988 40.800 0.154 0.000 1.400 165 D HN 0.371 nan 8.370 nan 0.000 0.587 166 E N -0.512 119.699 120.200 0.018 0.000 2.478 166 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 166 E C 0.484 176.915 176.600 -0.282 0.000 1.046 166 E CA 0.773 57.084 56.400 -0.149 0.000 0.870 166 E CB -0.477 29.079 29.700 -0.240 0.000 0.818 166 E HN 0.570 nan 8.360 nan 0.000 0.527 167 Y N 1.250 121.574 120.300 0.040 0.000 2.457 167 Y HA 0.192 4.742 4.550 -0.000 0.000 0.263 167 Y C 0.583 176.514 175.900 0.052 0.000 1.164 167 Y CA 0.176 58.300 58.100 0.041 0.000 1.274 167 Y CB 0.758 39.241 38.460 0.039 0.000 1.097 167 Y HN -0.149 nan 8.280 nan 0.000 0.523 168 T N 0.087 114.743 114.554 0.171 0.000 2.767 168 T HA 0.212 4.562 4.350 -0.000 0.000 0.288 168 T C 1.092 175.864 174.700 0.121 0.000 0.963 168 T CA -0.032 62.169 62.100 0.170 0.000 1.019 168 T CB 1.267 70.261 68.868 0.210 0.000 0.923 168 T HN 0.346 nan 8.240 nan 0.000 0.468 169 T N 0.372 114.992 114.554 0.111 0.000 2.959 169 T HA 0.220 4.570 4.350 -0.000 0.000 0.254 169 T C 0.576 175.334 174.700 0.095 0.000 1.003 169 T CA -0.454 61.693 62.100 0.079 0.000 0.950 169 T CB -0.083 68.809 68.868 0.040 0.000 1.090 169 T HN 0.309 nan 8.240 nan 0.000 0.503 170 L N 3.148 124.452 121.223 0.135 0.000 2.513 170 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 170 L C -0.030 177.009 176.870 0.282 0.000 1.187 170 L CA 0.020 54.949 54.840 0.148 0.000 0.895 170 L CB 0.136 42.239 42.059 0.072 0.000 1.147 170 L HN 0.094 nan 8.230 nan 0.000 0.483 171 K N 4.861 125.379 120.400 0.197 0.000 2.298 171 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 171 K C -0.180 176.592 176.600 0.287 0.000 1.032 171 K CA -0.442 55.969 56.287 0.207 0.000 0.958 171 K CB 0.567 33.151 32.500 0.139 0.000 0.978 171 K HN 0.612 nan 8.250 nan 0.000 0.472 172 E N 1.080 121.402 120.200 0.204 0.000 2.415 172 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 172 E C -0.176 176.439 176.600 0.025 0.000 1.038 172 E CA 0.507 56.946 56.400 0.064 0.000 0.921 172 E CB 0.886 30.482 29.700 -0.173 0.000 0.950 172 E HN 0.356 nan 8.360 nan 0.000 0.438 173 T N 1.818 116.299 114.554 -0.122 0.000 2.916 173 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 173 T C -0.760 173.880 174.700 -0.101 0.000 1.119 173 T CA -0.656 61.474 62.100 0.050 0.000 1.008 173 T CB 0.645 69.631 68.868 0.197 0.000 1.129 173 T HN 0.563 nan 8.240 nan 0.000 0.480 174 W N 1.966 123.390 121.300 0.208 0.000 3.005 174 W HA 0.302 4.962 4.660 -0.000 0.000 0.374 174 W C 0.014 176.631 176.519 0.163 0.000 1.076 174 W CA -0.323 57.143 57.345 0.203 0.000 1.794 174 W CB 0.636 30.133 29.460 0.062 0.000 1.113 174 W HN 0.587 nan 8.180 nan 0.000 0.584 175 D N 0.894 121.479 120.400 0.308 0.000 2.419 175 D HA 0.160 4.800 4.640 -0.000 0.000 0.219 175 D C -0.548 175.867 176.300 0.192 0.000 1.349 175 D CA -0.035 54.096 54.000 0.217 0.000 0.964 175 D CB 0.992 41.915 40.800 0.204 0.000 1.463 175 D HN 0.036 nan 8.370 nan 0.000 0.573 176 R N 2.114 122.697 120.500 0.139 0.000 2.817 176 R HA 0.692 5.032 4.340 -0.000 0.000 0.268 176 R C -0.643 175.670 176.300 0.021 0.000 1.027 176 R CA -0.957 55.217 56.100 0.124 0.000 0.928 176 R CB 0.929 31.323 30.300 0.157 0.000 1.228 176 R HN 0.160 nan 8.270 nan 0.000 0.469 177 I N 1.325 121.868 120.570 -0.044 0.000 2.519 177 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 177 I C -0.568 175.513 176.117 -0.060 0.000 1.047 177 I CA -0.803 60.401 61.300 -0.159 0.000 1.381 177 I CB 1.309 39.078 38.000 -0.385 0.000 1.417 177 I HN 0.389 nan 8.210 nan 0.000 0.540 178 L N 6.172 127.357 121.223 -0.063 0.000 2.376 178 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 178 L C -0.661 176.281 176.870 0.119 0.000 0.987 178 L CA 0.255 55.113 54.840 0.031 0.000 0.828 178 L CB 1.657 43.720 42.059 0.007 0.000 1.249 178 L HN 0.565 nan 8.230 nan 0.000 0.409 179 S N 3.016 118.773 115.700 0.096 0.000 2.540 179 S HA 0.889 5.359 4.470 -0.000 0.000 0.275 179 S C -0.961 173.662 174.600 0.039 0.000 1.123 179 S CA -0.168 58.078 58.200 0.077 0.000 0.907 179 S CB 1.578 64.814 63.200 0.060 0.000 1.081 179 S HN 0.905 nan 8.310 nan 0.000 0.476 180 T N 1.794 116.326 114.554 -0.037 0.000 2.802 180 T HA 0.476 4.826 4.350 -0.000 0.000 0.311 180 T C -2.442 172.202 174.700 -0.093 0.000 1.405 180 T CA -0.611 61.453 62.100 -0.060 0.000 1.016 180 T CB 1.425 70.266 68.868 -0.045 0.000 1.352 180 T HN 0.585 nan 8.240 nan 0.000 0.498 181 D N 2.123 122.486 120.400 -0.061 0.000 2.381 181 D HA 0.446 5.086 4.640 -0.000 0.000 0.235 181 D C -0.249 176.033 176.300 -0.029 0.000 1.068 181 D CA -0.150 53.819 54.000 -0.051 0.000 0.832 181 D CB 1.834 42.615 40.800 -0.032 0.000 1.101 181 D HN 0.301 nan 8.370 nan 0.000 0.515 182 V N 2.548 122.444 119.914 -0.029 0.000 2.488 182 V HA 0.128 4.248 4.120 -0.000 0.000 0.277 182 V C 0.292 176.408 176.094 0.037 0.000 1.046 182 V CA -0.119 62.200 62.300 0.032 0.000 0.986 182 V CB 1.392 33.241 31.823 0.044 0.000 0.989 182 V HN 0.438 nan 8.190 nan 0.000 0.475 183 D N 4.053 124.481 120.400 0.047 0.000 2.471 183 D HA 0.636 5.276 4.640 -0.000 0.000 0.245 183 D C -0.579 175.674 176.300 -0.079 0.000 1.116 183 D CA -0.177 53.820 54.000 -0.006 0.000 0.853 183 D CB 1.791 42.585 40.800 -0.009 0.000 1.123 183 D HN 0.690 nan 8.370 nan 0.000 0.540 184 A N 2.926 125.658 122.820 -0.147 0.000 2.356 184 A HA 0.702 5.022 4.320 -0.000 0.000 0.310 184 A C -0.536 176.946 177.584 -0.169 0.000 1.075 184 A CA -0.581 51.224 52.037 -0.387 0.000 0.746 184 A CB 1.569 20.272 19.000 -0.495 0.000 1.221 184 A HN 0.377 nan 8.150 nan 0.000 0.443 185 T N 2.392 116.833 114.554 -0.188 0.000 2.848 185 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 185 T C -0.996 173.674 174.700 -0.051 0.000 0.995 185 T CA -0.069 61.890 62.100 -0.235 0.000 0.970 185 T CB 0.558 69.305 68.868 -0.202 0.000 0.976 185 T HN 0.727 nan 8.240 nan 0.000 0.441 186 W N 2.209 123.415 121.300 -0.155 0.000 2.587 186 W HA 0.741 5.401 4.660 0.000 0.000 0.324 186 W C -0.380 175.989 176.519 -0.250 0.000 1.040 186 W CA -1.183 56.017 57.345 -0.241 0.000 1.222 186 W CB 0.779 30.039 29.460 -0.334 0.000 1.381 186 W HN 0.516 nan 8.180 nan 0.000 0.483 187 Q N 2.966 122.699 119.800 -0.112 0.000 2.314 187 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 187 Q C -1.059 174.870 176.000 -0.118 0.000 0.951 187 Q CA -0.565 55.186 55.803 -0.087 0.000 0.909 187 Q CB 1.019 29.733 28.738 -0.038 0.000 1.236 187 Q HN 0.640 nan 8.270 nan 0.000 0.444 188 W N 3.494 124.825 121.300 0.051 0.000 2.184 188 W HA 0.203 4.863 4.660 0.000 0.000 0.338 188 W C 0.294 176.697 176.519 -0.194 0.000 1.257 188 W CA -0.414 56.926 57.345 -0.007 0.000 1.243 188 W CB 0.543 30.063 29.460 0.100 0.000 1.122 188 W HN 0.519 nan 8.180 nan 0.000 0.585 189 K N 2.495 122.871 120.400 -0.040 0.000 2.469 189 K HA -0.101 4.219 4.320 -0.000 0.000 0.274 189 K C 0.427 176.760 176.600 -0.445 0.000 0.983 189 K CA -0.397 55.775 56.287 -0.191 0.000 0.974 189 K CB 0.392 32.798 32.500 -0.157 0.000 0.913 189 K HN 0.504 nan 8.250 nan 0.000 0.493 190 N N 1.979 120.523 118.700 -0.260 0.000 2.356 190 N HA -0.058 4.682 4.740 -0.000 0.000 0.252 190 N C -1.213 174.121 175.510 -0.294 0.000 1.241 190 N CA 0.158 53.078 53.050 -0.217 0.000 0.861 190 N CB 0.170 38.617 38.487 -0.066 0.000 1.075 190 N HN 0.348 nan 8.380 nan 0.000 0.461 191 F N 0.708 120.713 119.950 0.092 0.000 2.422 191 F HA 0.184 4.711 4.527 0.000 0.000 0.333 191 F C 1.797 177.634 175.800 0.062 0.000 1.095 191 F CA -0.829 57.224 58.000 0.088 0.000 1.038 191 F CB 1.635 40.693 39.000 0.095 0.000 1.156 191 F HN 0.521 nan 8.300 nan 0.000 0.483 192 S N 0.205 116.064 115.700 0.265 0.000 2.453 192 S HA 0.442 4.912 4.470 -0.000 0.000 0.231 192 S C 0.779 175.447 174.600 0.114 0.000 1.005 192 S CA 0.541 58.829 58.200 0.146 0.000 0.949 192 S CB -0.360 62.908 63.200 0.113 0.000 0.774 192 S HN 1.080 nan 8.310 nan 0.000 0.510 193 G N -0.284 108.592 108.800 0.126 0.000 2.317 193 G HA2 0.348 4.308 3.960 -0.000 0.000 0.293 193 G HA3 0.348 4.308 3.960 -0.000 0.000 0.293 193 G C -0.093 174.825 174.900 0.030 0.000 1.287 193 G CA -0.354 44.785 45.100 0.065 0.000 0.850 193 G HN 0.134 nan 8.290 nan 0.000 0.515 194 L N 0.187 121.406 121.223 -0.008 0.000 2.083 194 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 194 L C 3.063 179.899 176.870 -0.057 0.000 1.083 194 L CA 2.279 57.093 54.840 -0.043 0.000 0.752 194 L CB -0.136 41.895 42.059 -0.046 0.000 0.899 194 L HN 0.814 nan 8.230 nan 0.000 0.433 195 Q N -0.037 119.740 119.800 -0.038 0.000 2.096 195 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 195 Q C 2.042 177.998 176.000 -0.074 0.000 0.982 195 Q CA 2.037 57.810 55.803 -0.050 0.000 0.850 195 Q CB -0.027 28.692 28.738 -0.031 0.000 0.901 195 Q HN 0.494 nan 8.270 nan 0.000 0.422 196 E N -0.730 119.446 120.200 -0.040 0.000 2.072 196 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 196 E C 1.999 178.485 176.600 -0.191 0.000 0.985 196 E CA 1.209 57.589 56.400 -0.033 0.000 0.801 196 E CB 0.164 29.956 29.700 0.152 0.000 0.750 196 E HN 0.265 nan 8.360 nan 0.000 0.452 197 V N 1.213 120.956 119.914 -0.285 0.000 2.287 197 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 197 V C 2.411 178.383 176.094 -0.204 0.000 1.053 197 V CA 2.046 64.086 62.300 -0.433 0.000 1.027 197 V CB -0.542 31.098 31.823 -0.305 0.000 0.646 197 V HN 0.263 nan 8.190 nan 0.000 0.447 198 R N 0.716 121.128 120.500 -0.146 0.000 2.105 198 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 198 R C 2.575 178.778 176.300 -0.163 0.000 1.135 198 R CA 1.710 57.744 56.100 -0.111 0.000 0.967 198 R CB -0.561 29.685 30.300 -0.090 0.000 0.861 198 R HN 0.719 nan 8.270 nan 0.000 0.442 199 S N -0.008 115.544 115.700 -0.246 0.000 2.442 199 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 199 S C 1.293 175.596 174.600 -0.494 0.000 1.007 199 S CA 0.905 58.887 58.200 -0.362 0.000 0.965 199 S CB -0.158 62.784 63.200 -0.430 0.000 0.773 199 S HN 0.399 nan 8.310 nan 0.000 0.504 200 H N 0.052 118.955 119.070 -0.279 0.000 2.594 200 H HA 0.403 4.959 4.556 -0.000 0.000 0.279 200 H C 1.786 176.738 175.328 -0.626 0.000 1.042 200 H CA 0.070 55.858 56.048 -0.434 0.000 1.177 200 H CB 0.157 29.586 29.762 -0.554 0.000 1.524 200 H HN 0.250 nan 8.280 nan 0.000 0.537 201 V N 2.077 121.839 119.914 -0.254 0.000 2.278 201 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 201 V C -0.433 175.598 176.094 -0.105 0.000 1.062 201 V CA 2.167 64.418 62.300 -0.082 0.000 1.038 201 V CB -1.072 30.763 31.823 0.019 0.000 0.646 201 V HN 0.357 nan 8.190 nan 0.000 0.447 202 P HA -0.114 nan 4.420 nan 0.000 0.222 202 P C 1.413 178.692 177.300 -0.036 0.000 1.147 202 P CA 1.154 64.234 63.100 -0.034 0.000 0.790 202 P CB -0.086 31.601 31.700 -0.023 0.000 0.780 203 K N -1.742 118.553 120.400 -0.176 0.000 2.288 203 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 203 K C 1.585 178.224 176.600 0.064 0.000 1.048 203 K CA 1.000 57.236 56.287 -0.086 0.000 0.956 203 K CB -0.426 31.993 32.500 -0.135 0.000 0.746 203 K HN 0.155 nan 8.250 nan 0.000 0.461 204 F N 1.979 122.013 119.950 0.140 0.000 2.084 204 F HA -0.138 4.389 4.527 -0.000 0.000 0.296 204 F C 2.019 178.031 175.800 0.354 0.000 1.111 204 F CA 1.134 59.275 58.000 0.235 0.000 1.224 204 F CB -0.652 38.369 39.000 0.034 0.000 0.991 204 F HN -0.029 nan 8.300 nan 0.000 0.471 205 D N 0.067 120.715 120.400 0.413 0.000 2.144 205 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 205 D C 2.330 178.878 176.300 0.413 0.000 0.978 205 D CA 1.396 55.622 54.000 0.376 0.000 0.833 205 D CB -0.617 40.324 40.800 0.236 0.000 0.961 205 D HN 0.203 nan 8.370 nan 0.000 0.470 206 A N 0.147 123.139 122.820 0.286 0.000 1.933 206 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 206 A C 2.327 180.015 177.584 0.172 0.000 1.175 206 A CA 1.924 54.081 52.037 0.201 0.000 0.628 206 A CB -0.731 18.346 19.000 0.129 0.000 0.814 206 A HN 0.213 nan 8.150 nan 0.000 0.444 207 T N -1.838 112.865 114.554 0.250 0.000 2.812 207 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 207 T C 1.468 176.120 174.700 -0.080 0.000 1.042 207 T CA 1.217 63.363 62.100 0.076 0.000 1.140 207 T CB -0.330 68.674 68.868 0.226 0.000 0.870 207 T HN 0.755 nan 8.240 nan 0.000 0.445 208 W N 2.434 123.811 121.300 0.129 0.000 2.335 208 W HA -0.152 4.508 4.660 0.000 0.000 0.311 208 W C 2.511 179.032 176.519 0.002 0.000 1.213 208 W CA 1.440 58.885 57.345 0.167 0.000 1.274 208 W CB -0.574 29.138 29.460 0.419 0.000 1.148 208 W HN 0.223 nan 8.180 nan 0.000 0.498 209 A N -0.225 122.605 122.820 0.017 0.000 1.902 209 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 209 A C 1.912 179.301 177.584 -0.325 0.000 1.181 209 A CA 2.470 54.333 52.037 -0.290 0.000 0.623 209 A CB -1.398 17.639 19.000 0.061 0.000 0.818 209 A HN 0.354 nan 8.150 nan 0.000 0.443 210 T N 0.127 114.540 114.554 -0.235 0.000 2.737 210 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 210 T C 2.263 176.761 174.700 -0.336 0.000 1.038 210 T CA 1.576 63.532 62.100 -0.241 0.000 1.144 210 T CB -0.467 68.281 68.868 -0.202 0.000 0.866 210 T HN 0.605 nan 8.240 nan 0.000 0.434 211 A N 1.607 124.116 122.820 -0.518 0.000 1.883 211 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 211 A C 2.292 179.650 177.584 -0.376 0.000 1.186 211 A CA 1.959 53.655 52.037 -0.568 0.000 0.624 211 A CB -0.612 17.715 19.000 -1.121 0.000 0.822 211 A HN 0.413 nan 8.150 nan 0.000 0.444 212 R N -0.391 119.814 120.500 -0.492 0.000 2.073 212 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 212 R C 2.327 178.475 176.300 -0.253 0.000 1.134 212 R CA 1.794 57.651 56.100 -0.405 0.000 0.952 212 R CB -0.301 29.584 30.300 -0.691 0.000 0.850 212 R HN 0.759 nan 8.270 nan 0.000 0.433 213 E N -0.173 119.876 120.200 -0.253 0.000 2.077 213 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 213 E C 1.821 178.359 176.600 -0.104 0.000 0.989 213 E CA 1.477 57.786 56.400 -0.152 0.000 0.800 213 E CB 0.083 29.701 29.700 -0.136 0.000 0.746 213 E HN 0.218 nan 8.360 nan 0.000 0.452 214 V N 1.003 120.846 119.914 -0.118 0.000 2.407 214 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 214 V C 2.390 178.462 176.094 -0.036 0.000 1.055 214 V CA 2.142 64.395 62.300 -0.078 0.000 1.049 214 V CB -0.667 31.098 31.823 -0.096 0.000 0.662 214 V HN 0.397 nan 8.190 nan 0.000 0.455 215 T N 0.371 114.911 114.554 -0.024 0.000 2.708 215 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 215 T C 1.867 176.589 174.700 0.037 0.000 1.037 215 T CA 1.591 63.711 62.100 0.035 0.000 1.146 215 T CB -0.260 68.649 68.868 0.069 0.000 0.865 215 T HN 0.293 nan 8.240 nan 0.000 0.435 216 L N 0.563 121.786 121.223 0.000 0.000 2.027 216 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 216 L C 2.714 179.631 176.870 0.078 0.000 1.074 216 L CA 1.369 56.227 54.840 0.030 0.000 0.745 216 L CB -0.466 41.584 42.059 -0.015 0.000 0.898 216 L HN 0.208 nan 8.230 nan 0.000 0.433 217 K N -0.242 120.175 120.400 0.028 0.000 2.057 217 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 217 K C 1.989 178.605 176.600 0.028 0.000 1.050 217 K CA 1.801 58.101 56.287 0.022 0.000 0.935 217 K CB -0.006 32.490 32.500 -0.008 0.000 0.715 217 K HN 0.187 nan 8.250 nan 0.000 0.439 218 T N 0.721 115.291 114.554 0.026 0.000 2.777 218 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 218 T C 1.367 176.087 174.700 0.033 0.000 1.040 218 T CA 1.289 63.395 62.100 0.010 0.000 1.141 218 T CB -0.351 68.507 68.868 -0.016 0.000 0.868 218 T HN 0.287 nan 8.240 nan 0.000 0.444 219 F N 2.218 122.133 119.950 -0.058 0.000 2.102 219 F HA 0.004 4.531 4.527 0.000 0.000 0.298 219 F C 2.441 178.216 175.800 -0.040 0.000 1.105 219 F CA 1.094 59.062 58.000 -0.054 0.000 1.239 219 F CB -0.566 38.405 39.000 -0.049 0.000 0.991 219 F HN 0.136 nan 8.300 nan 0.000 0.474 220 A N -0.226 122.635 122.820 0.068 0.000 1.930 220 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 220 A C 2.072 179.602 177.584 -0.091 0.000 1.175 220 A CA 1.835 53.861 52.037 -0.018 0.000 0.627 220 A CB -0.666 18.375 19.000 0.069 0.000 0.815 220 A HN 0.569 nan 8.150 nan 0.000 0.443 221 E N -0.610 119.554 120.200 -0.061 0.000 2.340 221 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 221 E C -0.294 176.266 176.600 -0.067 0.000 0.996 221 E CA -0.099 56.269 56.400 -0.053 0.000 0.869 221 E CB 0.095 29.779 29.700 -0.027 0.000 0.835 221 E HN 0.506 nan 8.360 nan 0.000 0.493 222 D N 1.374 121.719 120.400 -0.092 0.000 2.390 222 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 222 D C -0.530 175.715 176.300 -0.093 0.000 1.144 222 D CA 0.126 54.078 54.000 -0.081 0.000 0.880 222 D CB 0.403 41.152 40.800 -0.084 0.000 1.182 222 D HN -0.129 nan 8.370 nan 0.000 0.451 223 N N 2.334 121.007 118.700 -0.045 0.000 2.448 223 N HA 0.072 4.812 4.740 -0.000 0.000 0.250 223 N C -0.833 174.666 175.510 -0.019 0.000 1.136 223 N CA -0.282 52.753 53.050 -0.025 0.000 0.953 223 N CB 0.284 38.783 38.487 0.021 0.000 1.251 223 N HN 0.169 nan 8.380 nan 0.000 0.502 224 S N 2.690 118.358 115.700 -0.054 0.000 2.510 224 S HA 0.279 4.749 4.470 -0.000 0.000 0.279 224 S C 1.181 175.766 174.600 -0.025 0.000 1.284 224 S CA -0.480 57.687 58.200 -0.056 0.000 1.059 224 S CB 0.833 63.972 63.200 -0.101 0.000 0.901 224 S HN 0.647 nan 8.310 nan 0.000 0.491 225 A N 4.030 126.826 122.820 -0.040 0.000 2.123 225 A HA 0.417 4.737 4.320 -0.000 0.000 0.214 225 A C 0.771 178.346 177.584 -0.016 0.000 1.152 225 A CA 0.662 52.645 52.037 -0.091 0.000 0.728 225 A CB -0.388 18.524 19.000 -0.146 0.000 0.814 225 A HN 1.547 nan 8.150 nan 0.000 0.464 226 S N -3.990 111.722 115.700 0.020 0.000 2.688 226 S HA 0.228 4.698 4.470 -0.000 0.000 0.269 226 S C 0.330 174.912 174.600 -0.030 0.000 1.060 226 S CA -0.028 58.203 58.200 0.052 0.000 0.844 226 S CB 0.380 63.663 63.200 0.138 0.000 1.095 226 S HN 0.298 nan 8.310 nan 0.000 0.466 227 V N 1.608 121.474 119.914 -0.079 0.000 2.343 227 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 227 V C 2.744 178.817 176.094 -0.036 0.000 1.051 227 V CA 2.551 64.818 62.300 -0.055 0.000 1.036 227 V CB -1.271 30.507 31.823 -0.074 0.000 0.654 227 V HN 0.873 nan 8.190 nan 0.000 0.451 228 Q N 0.434 120.216 119.800 -0.029 0.000 2.045 228 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 228 Q C 2.346 178.352 176.000 0.011 0.000 0.991 228 Q CA 2.412 58.213 55.803 -0.004 0.000 0.851 228 Q CB -0.750 27.988 28.738 -0.000 0.000 0.911 228 Q HN 0.658 nan 8.270 nan 0.000 0.418 229 A N -0.468 122.351 122.820 -0.002 0.000 1.930 229 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 229 A C 2.238 179.837 177.584 0.025 0.000 1.175 229 A CA 1.799 53.840 52.037 0.006 0.000 0.627 229 A CB -0.786 18.199 19.000 -0.025 0.000 0.815 229 A HN 0.390 nan 8.150 nan 0.000 0.443 230 T N 0.044 114.590 114.554 -0.014 0.000 2.777 230 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 230 T C 1.959 176.608 174.700 -0.086 0.000 1.040 230 T CA 1.577 63.653 62.100 -0.039 0.000 1.141 230 T CB -0.293 68.547 68.868 -0.047 0.000 0.868 230 T HN 0.616 nan 8.240 nan 0.000 0.444 231 M N 0.127 119.657 119.600 -0.116 0.000 2.229 231 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 231 M C 2.168 178.332 176.300 -0.227 0.000 1.063 231 M CA 1.577 56.697 55.300 -0.300 0.000 1.114 231 M CB -0.397 32.053 32.600 -0.250 0.000 1.387 231 M HN 0.294 nan 8.290 nan 0.000 0.420 232 Y N 1.573 121.786 120.300 -0.144 0.000 2.200 232 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 232 Y C 2.024 177.878 175.900 -0.077 0.000 1.137 232 Y CA 1.969 60.022 58.100 -0.080 0.000 1.163 232 Y CB -0.194 38.237 38.460 -0.047 0.000 0.988 232 Y HN 0.246 nan 8.280 nan 0.000 0.518 233 K N -0.340 120.046 120.400 -0.024 0.000 2.103 233 K HA -0.212 4.107 4.320 -0.000 0.000 0.207 233 K C 2.064 178.570 176.600 -0.155 0.000 1.048 233 K CA 2.025 58.266 56.287 -0.077 0.000 0.930 233 K CB -0.250 32.240 32.500 -0.017 0.000 0.716 233 K HN 0.414 nan 8.250 nan 0.000 0.444 234 M N 0.304 119.790 119.600 -0.191 0.000 2.067 234 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 234 M C 2.493 178.736 176.300 -0.094 0.000 1.069 234 M CA 1.766 56.965 55.300 -0.168 0.000 1.117 234 M CB -0.416 31.978 32.600 -0.343 0.000 1.334 234 M HN 0.205 nan 8.290 nan 0.000 0.407 235 A N -0.078 122.675 122.820 -0.111 0.000 1.902 235 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 235 A C 1.983 179.459 177.584 -0.180 0.000 1.181 235 A CA 2.024 54.047 52.037 -0.023 0.000 0.623 235 A CB -0.854 18.134 19.000 -0.020 0.000 0.818 235 A HN 0.578 nan 8.150 nan 0.000 0.443 236 E N -0.311 119.681 120.200 -0.347 0.000 2.085 236 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 236 E C 2.181 178.679 176.600 -0.170 0.000 0.994 236 E CA 1.607 57.820 56.400 -0.312 0.000 0.801 236 E CB -0.160 29.312 29.700 -0.379 0.000 0.743 236 E HN 0.780 nan 8.360 nan 0.000 0.453 237 Q N -0.002 119.713 119.800 -0.142 0.000 2.079 237 Q HA -0.134 4.205 4.340 -0.000 0.000 0.200 237 Q C 2.349 178.281 176.000 -0.114 0.000 0.974 237 Q CA 1.392 57.131 55.803 -0.106 0.000 0.840 237 Q CB -0.066 28.618 28.738 -0.090 0.000 0.898 237 Q HN 0.406 nan 8.270 nan 0.000 0.430 238 I N 0.617 121.113 120.570 -0.125 0.000 2.226 238 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 238 I C 2.121 178.140 176.117 -0.165 0.000 1.100 238 I CA 1.099 62.298 61.300 -0.169 0.000 1.374 238 I CB -0.209 37.677 38.000 -0.189 0.000 1.057 238 I HN 0.203 nan 8.210 nan 0.000 0.413 239 L N 0.396 121.538 121.223 -0.134 0.000 2.131 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 239 L C 2.726 179.537 176.870 -0.097 0.000 1.092 239 L CA 1.114 55.883 54.840 -0.117 0.000 0.759 239 L CB -0.573 41.426 42.059 -0.100 0.000 0.903 239 L HN 0.255 nan 8.230 nan 0.000 0.435 240 A N -0.231 122.534 122.820 -0.091 0.000 2.014 240 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 240 A C 2.265 179.810 177.584 -0.065 0.000 1.163 240 A CA 0.961 52.958 52.037 -0.068 0.000 0.652 240 A CB -0.233 18.730 19.000 -0.062 0.000 0.808 240 A HN 0.333 nan 8.150 nan 0.000 0.449 241 R N -1.659 118.790 120.500 -0.085 0.000 2.312 241 R HA 0.106 4.446 4.340 -0.000 0.000 0.205 241 R C 0.037 176.293 176.300 -0.073 0.000 0.904 241 R CA 0.362 56.416 56.100 -0.077 0.000 1.052 241 R CB 0.284 30.528 30.300 -0.094 0.000 1.014 241 R HN 0.446 nan 8.270 nan 0.000 0.503 242 Q N 0.354 120.099 119.800 -0.092 0.000 2.374 242 Q HA 0.116 4.456 4.340 -0.000 0.000 0.250 242 Q C -0.489 175.469 176.000 -0.070 0.000 0.918 242 Q CA -0.180 55.577 55.803 -0.077 0.000 0.778 242 Q CB 1.662 30.318 28.738 -0.137 0.000 1.328 242 Q HN -0.159 nan 8.270 nan 0.000 0.445 243 Q N 2.569 122.357 119.800 -0.020 0.000 2.291 243 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 243 Q C 0.618 176.615 176.000 -0.004 0.000 0.970 243 Q CA 0.779 56.574 55.803 -0.013 0.000 0.876 243 Q CB 0.171 28.915 28.738 0.009 0.000 0.935 243 Q HN 0.589 nan 8.270 nan 0.000 0.455 244 L N -0.171 121.073 121.223 0.034 0.000 2.554 244 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 244 L C 0.033 176.922 176.870 0.032 0.000 1.137 244 L CA 0.394 55.292 54.840 0.098 0.000 0.863 244 L CB -0.136 42.086 42.059 0.271 0.000 0.985 244 L HN 0.164 nan 8.230 nan 0.000 0.451 245 I N -0.286 120.191 120.570 -0.154 0.000 2.395 245 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 245 I C 1.455 177.493 176.117 -0.130 0.000 1.023 245 I CA 0.270 61.412 61.300 -0.263 0.000 1.350 245 I CB 0.979 38.767 38.000 -0.353 0.000 1.409 245 I HN 0.260 nan 8.210 nan 0.000 0.507 246 E N 2.990 123.129 120.200 -0.102 0.000 2.127 246 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 246 E C 0.120 176.690 176.600 -0.050 0.000 0.964 246 E CA 0.724 57.088 56.400 -0.060 0.000 0.832 246 E CB 0.488 30.162 29.700 -0.043 0.000 0.790 246 E HN 0.790 nan 8.360 nan 0.000 0.465 247 T N -1.747 112.776 114.554 -0.052 0.000 2.883 247 T HA 0.579 4.929 4.350 -0.000 0.000 0.301 247 T C -0.681 174.007 174.700 -0.020 0.000 1.158 247 T CA -0.890 61.193 62.100 -0.028 0.000 1.007 247 T CB 2.266 71.126 68.868 -0.014 0.000 1.186 247 T HN -0.168 nan 8.240 nan 0.000 0.499 248 V N 1.499 121.414 119.914 0.002 0.000 2.588 248 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 248 V C -0.645 175.471 176.094 0.037 0.000 1.042 248 V CA -0.777 61.538 62.300 0.025 0.000 0.877 248 V CB 1.729 33.574 31.823 0.036 0.000 0.996 248 V HN 1.011 nan 8.190 nan 0.000 0.425 249 E N 3.462 123.654 120.200 -0.013 0.000 2.210 249 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 249 E C -1.830 174.736 176.600 -0.057 0.000 0.883 249 E CA -0.626 55.781 56.400 0.012 0.000 0.761 249 E CB 2.559 32.251 29.700 -0.015 0.000 1.156 249 E HN 0.611 nan 8.360 nan 0.000 0.412 250 Y N 0.694 121.011 120.300 0.029 0.000 2.429 250 Y HA 0.380 4.930 4.550 0.000 0.000 0.342 250 Y C 0.045 175.954 175.900 0.015 0.000 1.004 250 Y CA -0.576 57.541 58.100 0.027 0.000 1.075 250 Y CB 2.408 40.884 38.460 0.027 0.000 1.214 250 Y HN 0.372 nan 8.280 nan 0.000 0.455 251 S N 4.676 120.471 115.700 0.157 0.000 2.756 251 S HA 0.666 5.136 4.470 -0.000 0.000 0.303 251 S C -1.697 172.955 174.600 0.087 0.000 1.135 251 S CA -0.560 57.694 58.200 0.090 0.000 1.066 251 S CB 0.024 63.245 63.200 0.034 0.000 1.008 251 S HN 0.611 nan 8.310 nan 0.000 0.482 252 L N 6.720 127.984 121.223 0.067 0.000 2.372 252 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 252 L C -2.325 174.541 176.870 -0.006 0.000 0.988 252 L CA -2.169 52.694 54.840 0.039 0.000 0.833 252 L CB 2.429 44.515 42.059 0.045 0.000 1.236 252 L HN 0.473 nan 8.230 nan 0.000 0.410 253 P HA 0.066 nan 4.420 nan 0.000 0.275 253 P C -1.044 176.198 177.300 -0.097 0.000 1.228 253 P CA -0.425 62.637 63.100 -0.063 0.000 0.786 253 P CB 1.033 32.694 31.700 -0.065 0.000 0.927 254 N N 2.232 120.829 118.700 -0.171 0.000 2.527 254 N HA 0.117 4.857 4.740 -0.000 0.000 0.236 254 N C -0.751 174.451 175.510 -0.514 0.000 0.999 254 N CA -0.289 52.606 53.050 -0.258 0.000 0.935 254 N CB 0.086 38.441 38.487 -0.219 0.000 1.132 254 N HN 0.151 nan 8.380 nan 0.000 0.511 255 K N 3.474 123.711 120.400 -0.272 0.000 2.250 255 K HA 0.175 4.495 4.320 -0.000 0.000 0.285 255 K C -0.358 176.183 176.600 -0.098 0.000 1.097 255 K CA -0.555 55.606 56.287 -0.210 0.000 0.913 255 K CB 0.444 32.930 32.500 -0.023 0.000 1.179 255 K HN 0.491 nan 8.250 nan 0.000 0.462 256 H N 2.149 121.230 119.070 0.018 0.000 2.652 256 H HA 0.073 4.629 4.556 -0.000 0.000 0.349 256 H C -0.588 174.733 175.328 -0.012 0.000 1.099 256 H CA 0.203 56.301 56.048 0.084 0.000 1.417 256 H CB 0.404 30.198 29.762 0.054 0.000 1.457 256 H HN 0.383 nan 8.280 nan 0.000 0.568 257 Y N 2.277 122.699 120.300 0.203 0.000 2.326 257 Y HA 0.178 4.728 4.550 -0.000 0.000 0.331 257 Y C -0.361 175.854 175.900 0.524 0.000 0.962 257 Y CA -0.697 57.524 58.100 0.202 0.000 1.167 257 Y CB 0.666 39.161 38.460 0.058 0.000 1.148 257 Y HN 0.388 nan 8.280 nan 0.000 0.463 258 F N 1.980 122.147 119.950 0.362 0.000 2.385 258 F HA 0.318 4.845 4.527 -0.000 0.000 0.336 258 F C 0.829 176.822 175.800 0.322 0.000 1.100 258 F CA -1.773 56.407 58.000 0.301 0.000 1.116 258 F CB 0.880 39.969 39.000 0.149 0.000 1.166 258 F HN 0.466 nan 8.300 nan 0.000 0.511 259 E N 2.542 122.942 120.200 0.333 0.000 2.418 259 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 259 E C -0.695 175.907 176.600 0.003 0.000 1.070 259 E CA 0.102 56.454 56.400 -0.080 0.000 0.931 259 E CB 0.929 30.570 29.700 -0.099 0.000 0.954 259 E HN 0.363 nan 8.360 nan 0.000 0.439 260 I N 2.132 122.650 120.570 -0.086 0.000 2.382 260 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 260 I C -0.278 175.850 176.117 0.018 0.000 1.002 260 I CA -0.753 60.562 61.300 0.025 0.000 1.135 260 I CB 1.356 39.384 38.000 0.047 0.000 1.288 260 I HN 0.351 nan 8.210 nan 0.000 0.448 261 D N 7.211 127.660 120.400 0.082 0.000 2.339 261 D HA 0.191 4.831 4.640 -0.000 0.000 0.256 261 D C 0.274 176.674 176.300 0.167 0.000 1.214 261 D CA 0.270 54.330 54.000 0.099 0.000 0.877 261 D CB 1.145 42.022 40.800 0.129 0.000 1.111 261 D HN 0.473 nan 8.370 nan 0.000 0.478 262 L N 2.961 124.176 121.223 -0.012 0.000 2.857 262 L HA 0.031 4.371 4.340 -0.000 0.000 0.249 262 L C 2.083 178.686 176.870 -0.446 0.000 1.172 262 L CA -0.092 54.578 54.840 -0.283 0.000 0.980 262 L CB 0.117 42.028 42.059 -0.247 0.000 1.299 262 L HN 0.351 nan 8.230 nan 0.000 0.535 263 S N 0.206 115.811 115.700 -0.158 0.000 2.442 263 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 263 S C 1.754 176.309 174.600 -0.074 0.000 1.007 263 S CA 0.483 58.626 58.200 -0.095 0.000 0.965 263 S CB -0.497 62.707 63.200 0.006 0.000 0.773 263 S HN 0.698 nan 8.310 nan 0.000 0.504 264 W N 1.717 123.046 121.300 0.049 0.000 2.468 264 W HA 0.098 4.757 4.660 -0.000 0.000 0.262 264 W C 0.704 177.268 176.519 0.074 0.000 1.241 264 W CA 0.546 57.921 57.345 0.050 0.000 1.232 264 W CB -1.104 28.385 29.460 0.050 0.000 1.124 264 W HN 0.509 nan 8.180 nan 0.000 0.597 265 H N 1.917 120.534 119.070 -0.755 0.000 2.690 265 H HA 0.248 4.804 4.556 -0.000 0.000 0.280 265 H C 0.569 175.694 175.328 -0.338 0.000 1.138 265 H CA -0.506 55.153 56.048 -0.648 0.000 1.241 265 H CB -0.075 28.958 29.762 -1.215 0.000 1.394 265 H HN -0.007 nan 8.280 nan 0.000 0.489 266 K N 3.605 123.747 120.400 -0.430 0.000 3.069 266 K HA -0.216 4.104 4.320 -0.000 0.000 0.267 266 K C 0.871 177.368 176.600 -0.171 0.000 1.082 266 K CA 0.698 56.801 56.287 -0.306 0.000 0.782 266 K CB -1.592 30.676 32.500 -0.387 0.000 1.230 266 K HN 1.094 nan 8.250 nan 0.000 0.488 267 G N 0.291 109.010 108.800 -0.135 0.000 2.258 267 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.274 267 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.274 267 G C 0.063 174.910 174.900 -0.088 0.000 1.021 267 G CA 0.267 45.315 45.100 -0.086 0.000 0.798 267 G HN 0.244 nan 8.290 nan 0.000 0.507 268 L N 0.373 121.524 121.223 -0.119 0.000 2.499 268 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 268 L C 0.505 177.325 176.870 -0.083 0.000 1.195 268 L CA 0.287 55.070 54.840 -0.094 0.000 0.882 268 L CB 0.726 42.723 42.059 -0.104 0.000 1.133 268 L HN 0.275 nan 8.230 nan 0.000 0.483 269 Q N 4.112 123.878 119.800 -0.055 0.000 2.368 269 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 269 Q C -0.199 175.775 176.000 -0.044 0.000 0.980 269 Q CA 0.072 55.850 55.803 -0.042 0.000 0.887 269 Q CB 0.968 29.690 28.738 -0.026 0.000 1.221 269 Q HN 0.573 nan 8.270 nan 0.000 0.458 270 N N 0.910 119.577 118.700 -0.055 0.000 2.307 270 N HA 0.018 4.758 4.740 -0.000 0.000 0.248 270 N C -1.115 174.331 175.510 -0.108 0.000 1.322 270 N CA 0.090 53.093 53.050 -0.080 0.000 0.861 270 N CB 0.879 39.309 38.487 -0.094 0.000 1.303 270 N HN 0.501 nan 8.380 nan 0.000 0.498 271 T N -4.183 110.335 114.554 -0.060 0.000 2.930 271 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 271 T C 1.072 175.773 174.700 0.001 0.000 1.052 271 T CA -0.115 61.958 62.100 -0.046 0.000 1.017 271 T CB 1.574 70.432 68.868 -0.016 0.000 1.137 271 T HN 0.189 nan 8.240 nan 0.000 0.511 272 G N 2.111 110.934 108.800 0.039 0.000 2.660 272 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.321 272 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.321 272 G C 0.748 175.699 174.900 0.085 0.000 1.246 272 G CA 0.828 45.975 45.100 0.079 0.000 1.000 272 G HN 0.893 nan 8.290 nan 0.000 0.550 273 K N 1.262 121.701 120.400 0.066 0.000 2.360 273 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 273 K C 1.983 178.615 176.600 0.055 0.000 1.046 273 K CA 1.590 57.915 56.287 0.063 0.000 0.945 273 K CB -0.374 32.150 32.500 0.040 0.000 0.750 273 K HN 0.536 nan 8.250 nan 0.000 0.464 274 N N -0.014 118.708 118.700 0.036 0.000 2.270 274 N HA 0.135 4.875 4.740 -0.000 0.000 0.198 274 N C -0.642 174.875 175.510 0.011 0.000 1.117 274 N CA -0.123 52.940 53.050 0.022 0.000 0.845 274 N CB 0.589 39.078 38.487 0.002 0.000 0.980 274 N HN 0.053 nan 8.380 nan 0.000 0.486 275 A N 0.787 123.619 122.820 0.020 0.000 2.451 275 A HA 0.144 4.464 4.320 -0.000 0.000 0.266 275 A C 0.648 178.278 177.584 0.077 0.000 1.119 275 A CA 0.152 52.147 52.037 -0.070 0.000 0.786 275 A CB 0.338 19.247 19.000 -0.152 0.000 1.061 275 A HN 0.315 nan 8.150 nan 0.000 0.503 276 E N 1.478 121.694 120.200 0.026 0.000 2.441 276 E HA 0.143 4.493 4.350 -0.000 0.000 0.207 276 E C -0.618 176.124 176.600 0.236 0.000 0.803 276 E CA 0.168 56.669 56.400 0.168 0.000 1.240 276 E CB 0.854 30.609 29.700 0.091 0.000 1.233 276 E HN 0.483 nan 8.360 nan 0.000 0.590 277 V N 2.299 122.253 119.914 0.066 0.000 2.398 277 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 277 V C -0.876 175.250 176.094 0.054 0.000 1.026 277 V CA -0.364 62.018 62.300 0.136 0.000 0.868 277 V CB 0.722 32.583 31.823 0.063 0.000 0.982 277 V HN 0.037 nan 8.190 nan 0.000 0.443 278 F N 1.914 121.948 119.950 0.140 0.000 2.611 278 F HA 0.806 5.333 4.527 -0.000 0.000 0.324 278 F C 0.351 176.246 175.800 0.159 0.000 1.061 278 F CA -0.934 57.177 58.000 0.186 0.000 0.954 278 F CB 1.941 41.100 39.000 0.266 0.000 1.301 278 F HN 0.463 nan 8.300 nan 0.000 0.482 279 A N 2.653 125.677 122.820 0.340 0.000 2.277 279 A HA 0.700 5.020 4.320 -0.000 0.000 0.318 279 A C -2.786 174.780 177.584 -0.029 0.000 1.339 279 A CA -1.748 50.374 52.037 0.141 0.000 0.875 279 A CB -0.085 18.984 19.000 0.115 0.000 1.158 279 A HN 0.338 nan 8.150 nan 0.000 0.514 280 P HA 0.149 nan 4.420 nan 0.000 0.268 280 P C -0.690 176.331 177.300 -0.464 0.000 1.204 280 P CA 0.153 62.839 63.100 -0.691 0.000 0.768 280 P CB 0.592 31.886 31.700 -0.678 0.000 0.842 281 Q N 1.664 121.146 119.800 -0.530 0.000 2.314 281 Q HA 0.234 4.574 4.340 -0.000 0.000 0.259 281 Q C 0.830 176.659 176.000 -0.286 0.000 0.951 281 Q CA -0.152 55.399 55.803 -0.419 0.000 0.909 281 Q CB 1.480 29.859 28.738 -0.600 0.000 1.236 281 Q HN 0.371 nan 8.270 nan 0.000 0.444 282 S N 1.896 117.478 115.700 -0.197 0.000 2.406 282 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 282 S C 0.230 174.768 174.600 -0.103 0.000 1.020 282 S CA 1.332 59.451 58.200 -0.136 0.000 0.965 282 S CB 0.103 63.246 63.200 -0.096 0.000 0.798 282 S HN 0.794 nan 8.310 nan 0.000 0.488 283 D N -0.828 119.516 120.400 -0.092 0.000 2.648 283 D HA 0.467 5.106 4.640 -0.000 0.000 0.244 283 D C -3.127 173.155 176.300 -0.030 0.000 1.244 283 D CA -1.519 52.453 54.000 -0.047 0.000 0.772 283 D CB 0.296 41.077 40.800 -0.032 0.000 1.379 283 D HN -0.120 nan 8.370 nan 0.000 0.428 284 P HA 0.303 nan 4.420 nan 0.000 0.277 284 P C -0.955 176.397 177.300 0.087 0.000 1.276 284 P CA -0.612 62.515 63.100 0.045 0.000 0.788 284 P CB 0.314 32.052 31.700 0.063 0.000 1.114 285 N N -2.102 116.635 118.700 0.062 0.000 2.277 285 N HA 0.324 5.064 4.740 -0.000 0.000 0.286 285 N C -0.232 175.304 175.510 0.043 0.000 1.140 285 N CA -0.730 52.324 53.050 0.007 0.000 0.799 285 N CB 1.607 40.028 38.487 -0.110 0.000 1.596 285 N HN 0.472 nan 8.380 nan 0.000 0.473 286 G N 0.129 108.962 108.800 0.054 0.000 2.554 286 G HA2 0.381 4.341 3.960 -0.000 0.000 0.238 286 G HA3 0.381 4.341 3.960 -0.000 0.000 0.238 286 G C -0.764 174.112 174.900 -0.039 0.000 1.259 286 G CA -0.192 44.923 45.100 0.025 0.000 0.843 286 G HN 0.516 nan 8.290 nan 0.000 0.582 287 L N 2.277 123.486 121.223 -0.025 0.000 2.441 287 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 287 L C -1.172 175.687 176.870 -0.017 0.000 0.973 287 L CA -0.861 53.965 54.840 -0.023 0.000 0.842 287 L CB 1.730 43.780 42.059 -0.014 0.000 1.239 287 L HN 0.332 nan 8.230 nan 0.000 0.406 288 I N 4.318 124.881 120.570 -0.012 0.000 2.436 288 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 288 I C -0.360 175.772 176.117 0.026 0.000 1.010 288 I CA -0.628 60.670 61.300 -0.003 0.000 1.098 288 I CB 1.688 39.676 38.000 -0.020 0.000 1.266 288 I HN 0.611 nan 8.210 nan 0.000 0.434 289 K N 4.887 125.307 120.400 0.033 0.000 2.426 289 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 289 K C -1.044 175.598 176.600 0.070 0.000 0.941 289 K CA -0.588 55.733 56.287 0.057 0.000 0.808 289 K CB 2.938 35.461 32.500 0.039 0.000 1.265 289 K HN 0.861 nan 8.250 nan 0.000 0.432 290 C N -1.056 118.306 119.300 0.103 0.000 3.171 290 C HA 0.632 5.092 4.460 -0.000 0.000 0.336 290 C C -0.892 174.169 174.990 0.117 0.000 1.198 290 C CA -0.596 58.487 59.018 0.107 0.000 1.319 290 C CB 1.246 29.065 27.740 0.132 0.000 1.682 290 C HN 0.742 nan 8.230 nan 0.000 0.497 291 T N 2.740 117.349 114.554 0.092 0.000 2.786 291 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 291 T C -0.409 174.342 174.700 0.086 0.000 0.992 291 T CA -0.311 61.834 62.100 0.076 0.000 0.954 291 T CB 1.406 70.300 68.868 0.044 0.000 0.934 291 T HN 0.801 nan 8.240 nan 0.000 0.440 292 V N 2.880 122.840 119.914 0.076 0.000 2.459 292 V HA 0.860 4.980 4.120 -0.000 0.000 0.295 292 V C 0.648 176.757 176.094 0.025 0.000 1.029 292 V CA -0.418 61.921 62.300 0.064 0.000 0.874 292 V CB 1.695 33.517 31.823 -0.002 0.000 0.985 292 V HN 1.035 nan 8.190 nan 0.000 0.438 293 G N 3.947 112.765 108.800 0.031 0.000 3.211 293 G HA2 0.629 4.589 3.960 -0.000 0.000 0.262 293 G HA3 0.629 4.589 3.960 -0.000 0.000 0.262 293 G C -0.952 173.952 174.900 0.008 0.000 1.352 293 G CA -1.048 44.057 45.100 0.009 0.000 1.004 293 G HN 0.550 nan 8.290 nan 0.000 0.559 294 R N 0.326 120.826 120.500 0.001 0.000 2.349 294 R HA 0.489 4.829 4.340 -0.000 0.000 0.299 294 R C 0.445 176.753 176.300 0.013 0.000 1.027 294 R CA -0.323 55.778 56.100 0.002 0.000 0.958 294 R CB 1.400 31.695 30.300 -0.008 0.000 1.047 294 R HN 0.507 nan 8.270 nan 0.000 0.468 295 S N 0.000 115.711 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.021 0.000 1.107 295 S CB 0.000 63.212 63.200 0.021 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517