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 2z98_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVLVLKSSI LAGYSQSNQL SDYFVEQWRE KHSADEITVR DLAANPIPVL DATA SEQUENCE DGELVGALXX XXXXLTPRQQ EALALSDELI AELKAHDVIV IAAPMYNFNI DATA SEQUENCE STQLKNYFDL VARAGVTFRY TENGPEGLVT GKKAIVITSR GGIHKDGPTD DATA SEQUENCE LVTPYLSTFL GFIGITDVKF VFAEGIAYGP EMAAKAQSDA KAAIDSIVSA 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 0.000 174.644 174.600 0.074 0.000 1.055 1 S CA 0.000 58.246 58.200 0.076 0.000 1.107 1 S CB 0.000 63.279 63.200 0.132 0.000 0.593 2 K N 1.281 121.695 120.400 0.022 0.000 2.397 2 K HA 0.701 5.020 4.320 -0.001 0.000 0.253 2 K C -1.600 175.045 176.600 0.075 0.000 0.932 2 K CA -0.681 55.608 56.287 0.004 0.000 0.795 2 K CB 2.235 34.614 32.500 -0.201 0.000 1.159 2 K HN 0.351 nan 8.250 nan 0.000 0.424 3 V N 3.905 123.875 119.914 0.094 0.000 2.487 3 V HA 0.328 4.447 4.120 -0.001 0.000 0.298 3 V C -0.823 175.249 176.094 -0.037 0.000 1.028 3 V CA -0.988 61.254 62.300 -0.096 0.000 0.860 3 V CB 1.570 33.169 31.823 -0.373 0.000 0.991 3 V HN 0.561 nan 8.190 nan 0.000 0.427 4 L N 6.796 127.884 121.223 -0.225 0.000 2.282 4 L HA 0.699 5.038 4.340 -0.001 0.000 0.288 4 L C -0.485 176.187 176.870 -0.329 0.000 1.033 4 L CA 0.114 54.687 54.840 -0.445 0.000 0.807 4 L CB 1.628 43.314 42.059 -0.622 0.000 1.209 4 L HN 0.459 nan 8.230 nan 0.000 0.423 5 V N 6.756 126.497 119.914 -0.289 0.000 2.384 5 V HA 0.429 4.548 4.120 -0.001 0.000 0.287 5 V C -0.160 175.778 176.094 -0.260 0.000 1.020 5 V CA -0.530 61.608 62.300 -0.270 0.000 0.850 5 V CB 1.440 33.139 31.823 -0.206 0.000 0.987 5 V HN 0.574 nan 8.190 nan 0.000 0.436 6 L N 5.606 126.655 121.223 -0.290 0.000 2.295 6 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 6 L C 0.130 176.839 176.870 -0.268 0.000 1.018 6 L CA -0.409 54.234 54.840 -0.329 0.000 0.841 6 L CB 1.172 42.955 42.059 -0.460 0.000 1.218 6 L HN 0.547 nan 8.230 nan 0.000 0.424 7 K N 1.279 121.549 120.400 -0.216 0.000 2.205 7 K HA 0.348 4.667 4.320 -0.001 0.000 0.279 7 K C 0.604 177.104 176.600 -0.166 0.000 1.027 7 K CA -0.185 56.005 56.287 -0.163 0.000 0.932 7 K CB 1.476 33.910 32.500 -0.110 0.000 1.032 7 K HN 0.632 nan 8.250 nan 0.000 0.466 8 S N -0.492 115.123 115.700 -0.143 0.000 2.820 8 S HA 0.022 4.491 4.470 -0.001 0.000 0.265 8 S C 0.316 174.881 174.600 -0.059 0.000 1.043 8 S CA -0.583 57.538 58.200 -0.131 0.000 1.245 8 S CB 0.517 63.598 63.200 -0.199 0.000 1.187 8 S HN 0.386 nan 8.310 nan 0.000 0.673 9 S N 1.943 117.629 115.700 -0.024 0.000 2.576 9 S HA 0.437 4.906 4.470 -0.001 0.000 0.276 9 S C 1.059 175.727 174.600 0.114 0.000 1.339 9 S CA -0.580 57.673 58.200 0.089 0.000 1.039 9 S CB 0.160 63.403 63.200 0.071 0.000 0.902 9 S HN 0.596 nan 8.310 nan 0.000 0.516 10 I N 2.264 122.956 120.570 0.202 0.000 3.861 10 I HA 0.287 4.456 4.170 -0.001 0.000 0.329 10 I C 0.306 176.456 176.117 0.055 0.000 1.321 10 I CA 0.226 61.575 61.300 0.081 0.000 1.126 10 I CB -0.178 37.823 38.000 0.001 0.000 1.018 10 I HN 0.476 nan 8.210 nan 0.000 0.407 11 L N 1.303 122.582 121.223 0.095 0.000 2.640 11 L HA 0.538 4.877 4.340 -0.001 0.000 0.230 11 L C 1.607 178.564 176.870 0.144 0.000 1.123 11 L CA 0.301 55.210 54.840 0.115 0.000 0.900 11 L CB -0.327 41.810 42.059 0.130 0.000 1.146 11 L HN 0.483 nan 8.230 nan 0.000 0.484 12 A N 1.292 124.162 122.820 0.083 0.000 5.382 12 A HA -0.325 3.994 4.320 -0.001 0.000 0.307 12 A C 1.549 179.129 177.584 -0.008 0.000 1.937 12 A CA 1.197 53.261 52.037 0.044 0.000 0.715 12 A CB -1.926 17.114 19.000 0.066 0.000 1.293 12 A HN 0.428 nan 8.150 nan 0.000 0.374 13 G N -3.023 105.715 108.800 -0.103 0.000 2.813 13 G HA2 0.283 4.242 3.960 -0.001 0.000 0.209 13 G HA3 0.283 4.242 3.960 -0.001 0.000 0.209 13 G C 0.902 175.563 174.900 -0.398 0.000 1.150 13 G CA 1.336 46.290 45.100 -0.242 0.000 0.785 13 G HN 0.696 nan 8.290 nan 0.000 0.535 14 Y N 1.122 121.426 120.300 0.007 0.000 2.578 14 Y HA 0.215 4.764 4.550 -0.002 0.000 0.297 14 Y C 1.873 177.781 175.900 0.013 0.000 1.176 14 Y CA -0.078 58.027 58.100 0.008 0.000 1.315 14 Y CB 0.158 38.620 38.460 0.004 0.000 1.031 14 Y HN 0.143 nan 8.280 nan 0.000 0.524 15 S N 0.765 116.522 115.700 0.095 0.000 2.533 15 S HA -0.030 4.439 4.470 -0.001 0.000 0.282 15 S C 1.268 175.899 174.600 0.051 0.000 1.304 15 S CA -0.597 57.650 58.200 0.079 0.000 1.063 15 S CB 0.774 64.006 63.200 0.054 0.000 0.881 15 S HN 0.331 nan 8.310 nan 0.000 0.493 16 Q N 3.332 123.162 119.800 0.051 0.000 2.079 16 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 16 Q C 2.486 178.497 176.000 0.019 0.000 0.974 16 Q CA 1.901 57.724 55.803 0.033 0.000 0.840 16 Q CB -0.799 27.958 28.738 0.031 0.000 0.898 16 Q HN 0.966 nan 8.270 nan 0.000 0.430 17 S N 0.810 116.514 115.700 0.005 0.000 2.395 17 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 17 S C 1.612 176.205 174.600 -0.012 0.000 1.027 17 S CA 0.804 58.994 58.200 -0.016 0.000 0.965 17 S CB -0.146 63.022 63.200 -0.054 0.000 0.812 17 S HN 0.211 nan 8.310 nan 0.000 0.482 18 N N 2.108 120.803 118.700 -0.009 0.000 2.120 18 N HA -0.066 4.673 4.740 -0.001 0.000 0.188 18 N C 1.979 177.498 175.510 0.014 0.000 1.024 18 N CA 1.601 54.646 53.050 -0.009 0.000 0.852 18 N CB -0.563 37.915 38.487 -0.015 0.000 1.003 18 N HN 0.630 nan 8.380 nan 0.000 0.424 19 Q N 0.130 119.942 119.800 0.019 0.000 2.119 19 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 19 Q C 2.086 178.133 176.000 0.078 0.000 0.972 19 Q CA 0.715 56.539 55.803 0.036 0.000 0.847 19 Q CB -0.020 28.728 28.738 0.016 0.000 0.903 19 Q HN 0.332 nan 8.270 nan 0.000 0.433 20 L N -0.186 121.084 121.223 0.079 0.000 2.217 20 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 20 L C 2.310 179.297 176.870 0.195 0.000 1.107 20 L CA 0.527 55.450 54.840 0.138 0.000 0.783 20 L CB -0.082 42.030 42.059 0.088 0.000 0.919 20 L HN 0.121 nan 8.230 nan 0.000 0.442 21 S N -0.295 115.471 115.700 0.111 0.000 2.355 21 S HA -0.163 4.306 4.470 -0.001 0.000 0.222 21 S C 1.463 176.153 174.600 0.152 0.000 1.031 21 S CA 1.254 59.504 58.200 0.083 0.000 0.993 21 S CB -0.203 62.982 63.200 -0.024 0.000 0.859 21 S HN 0.427 nan 8.310 nan 0.000 0.453 22 D N 0.077 120.549 120.400 0.122 0.000 2.218 22 D HA -0.084 4.555 4.640 -0.001 0.000 0.204 22 D C 1.488 177.891 176.300 0.172 0.000 0.976 22 D CA 0.790 54.862 54.000 0.119 0.000 0.853 22 D CB -0.254 40.593 40.800 0.079 0.000 0.939 22 D HN 0.502 nan 8.370 nan 0.000 0.481 23 Y N -0.073 120.282 120.300 0.092 0.000 2.263 23 Y HA -0.112 4.437 4.550 -0.001 0.000 0.292 23 Y C 2.041 178.014 175.900 0.122 0.000 1.130 23 Y CA 0.940 59.091 58.100 0.084 0.000 1.179 23 Y CB -0.432 38.071 38.460 0.072 0.000 0.998 23 Y HN -0.074 nan 8.280 nan 0.000 0.532 24 F N -0.331 119.652 119.950 0.055 0.000 2.102 24 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 24 F C 2.124 177.934 175.800 0.016 0.000 1.105 24 F CA 1.966 59.976 58.000 0.017 0.000 1.239 24 F CB -0.592 38.444 39.000 0.060 0.000 0.991 24 F HN -0.110 nan 8.300 nan 0.000 0.474 25 V N 0.812 120.910 119.914 0.305 0.000 2.287 25 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 25 V C 2.397 178.535 176.094 0.074 0.000 1.053 25 V CA 2.365 64.794 62.300 0.215 0.000 1.027 25 V CB -0.873 31.041 31.823 0.152 0.000 0.646 25 V HN 0.503 nan 8.190 nan 0.000 0.447 26 E N -0.406 119.785 120.200 -0.015 0.000 2.051 26 E HA -0.277 4.073 4.350 -0.001 0.000 0.192 26 E C 2.268 178.765 176.600 -0.171 0.000 0.991 26 E CA 1.444 57.797 56.400 -0.078 0.000 0.799 26 E CB -0.080 29.564 29.700 -0.092 0.000 0.748 26 E HN 0.566 nan 8.360 nan 0.000 0.449 27 Q N -0.079 119.527 119.800 -0.323 0.000 2.046 27 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 27 Q C 1.936 177.756 176.000 -0.300 0.000 0.975 27 Q CA 1.103 56.666 55.803 -0.401 0.000 0.836 27 Q CB -0.682 27.692 28.738 -0.607 0.000 0.896 27 Q HN 0.555 nan 8.270 nan 0.000 0.428 28 W N 2.017 123.096 121.300 -0.369 0.000 2.381 28 W HA -0.117 4.542 4.660 -0.002 0.000 0.301 28 W C 1.684 178.136 176.519 -0.111 0.000 1.205 28 W CA 1.076 58.302 57.345 -0.198 0.000 1.285 28 W CB 0.028 29.423 29.460 -0.108 0.000 1.133 28 W HN 0.148 nan 8.180 nan 0.000 0.521 29 R N 0.176 120.729 120.500 0.087 0.000 2.148 29 R HA -0.159 4.180 4.340 -0.001 0.000 0.227 29 R C 1.919 178.173 176.300 -0.077 0.000 1.103 29 R CA 1.492 57.621 56.100 0.049 0.000 0.983 29 R CB -0.565 29.767 30.300 0.053 0.000 0.874 29 R HN 0.383 nan 8.270 nan 0.000 0.451 30 E N 0.832 120.935 120.200 -0.160 0.000 2.318 30 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 30 E C 1.177 177.607 176.600 -0.283 0.000 0.998 30 E CA 0.643 56.935 56.400 -0.181 0.000 0.859 30 E CB 0.373 29.967 29.700 -0.176 0.000 0.812 30 E HN 0.147 nan 8.360 nan 0.000 0.492 31 K N -0.836 119.272 120.400 -0.487 0.000 2.367 31 K HA 0.104 4.423 4.320 -0.001 0.000 0.195 31 K C -0.089 175.959 176.600 -0.920 0.000 1.060 31 K CA 0.080 55.903 56.287 -0.772 0.000 1.022 31 K CB 0.776 32.666 32.500 -1.017 0.000 0.894 31 K HN 0.102 nan 8.250 nan 0.000 0.540 32 H N -0.296 118.569 119.070 -0.340 0.000 2.947 32 H HA 0.096 4.651 4.556 -0.001 0.000 0.222 32 H C 0.752 176.023 175.328 -0.094 0.000 1.414 32 H CA -0.308 55.559 56.048 -0.302 0.000 1.224 32 H CB 0.497 29.884 29.762 -0.627 0.000 2.100 32 H HN 0.057 nan 8.280 nan 0.000 0.524 33 S N -0.280 115.421 115.700 0.002 0.000 2.419 33 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 33 S C 2.116 176.751 174.600 0.059 0.000 1.016 33 S CA 0.832 59.047 58.200 0.024 0.000 0.974 33 S CB 0.105 63.302 63.200 -0.006 0.000 0.786 33 S HN 0.401 nan 8.310 nan 0.000 0.492 34 A N 1.229 124.088 122.820 0.064 0.000 2.067 34 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 34 A C 0.643 178.286 177.584 0.099 0.000 1.156 34 A CA 0.329 52.405 52.037 0.066 0.000 0.683 34 A CB -0.415 18.616 19.000 0.051 0.000 0.808 34 A HN 0.425 nan 8.150 nan 0.000 0.455 35 D N 1.220 121.718 120.400 0.163 0.000 2.414 35 D HA 0.305 4.944 4.640 -0.001 0.000 0.242 35 D C -0.145 176.258 176.300 0.172 0.000 1.129 35 D CA 0.391 54.518 54.000 0.212 0.000 0.885 35 D CB 0.519 41.574 40.800 0.425 0.000 1.198 35 D HN 0.418 nan 8.370 nan 0.000 0.437 36 E N 1.177 121.448 120.200 0.119 0.000 2.197 36 E HA 0.441 4.790 4.350 -0.001 0.000 0.281 36 E C -0.285 176.382 176.600 0.111 0.000 0.995 36 E CA -0.407 56.048 56.400 0.093 0.000 0.808 36 E CB 1.446 31.174 29.700 0.048 0.000 1.093 36 E HN 0.311 nan 8.360 nan 0.000 0.394 37 I N 2.407 123.040 120.570 0.104 0.000 2.406 37 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 37 I C -0.392 175.764 176.117 0.066 0.000 0.999 37 I CA -0.573 60.773 61.300 0.076 0.000 1.124 37 I CB 1.976 40.020 38.000 0.073 0.000 1.289 37 I HN 0.371 nan 8.210 nan 0.000 0.441 38 T N 5.705 120.281 114.554 0.038 0.000 2.770 38 T HA 0.436 4.786 4.350 -0.001 0.000 0.283 38 T C -0.202 174.436 174.700 -0.103 0.000 0.988 38 T CA -0.440 61.652 62.100 -0.013 0.000 0.957 38 T CB 1.560 70.414 68.868 -0.024 0.000 0.930 38 T HN 0.165 nan 8.240 nan 0.000 0.443 39 V N 4.356 124.226 119.914 -0.074 0.000 2.394 39 V HA 0.536 4.655 4.120 -0.001 0.000 0.282 39 V C 0.285 176.321 176.094 -0.097 0.000 1.031 39 V CA -0.889 61.353 62.300 -0.097 0.000 0.881 39 V CB 1.381 33.167 31.823 -0.062 0.000 0.982 39 V HN 0.708 nan 8.190 nan 0.000 0.451 40 R N 3.041 123.460 120.500 -0.134 0.000 2.337 40 R HA 0.349 4.688 4.340 -0.001 0.000 0.319 40 R C -1.098 175.118 176.300 -0.140 0.000 0.954 40 R CA -0.512 55.512 56.100 -0.127 0.000 0.840 40 R CB 0.949 31.159 30.300 -0.150 0.000 1.164 40 R HN 0.756 nan 8.270 nan 0.000 0.472 41 D N 5.677 126.018 120.400 -0.099 0.000 2.396 41 D HA 0.099 4.738 4.640 -0.001 0.000 0.225 41 D C 0.859 177.110 176.300 -0.083 0.000 1.121 41 D CA -0.297 53.649 54.000 -0.090 0.000 0.853 41 D CB 1.170 41.934 40.800 -0.061 0.000 1.043 41 D HN 0.639 nan 8.370 nan 0.000 0.500 42 L N 2.720 123.876 121.223 -0.111 0.000 2.552 42 L HA 0.059 4.398 4.340 -0.001 0.000 0.227 42 L C 2.129 178.967 176.870 -0.053 0.000 1.146 42 L CA 0.360 55.146 54.840 -0.090 0.000 0.858 42 L CB -0.039 41.932 42.059 -0.146 0.000 0.969 42 L HN 0.381 nan 8.230 nan 0.000 0.451 43 A N 0.037 122.831 122.820 -0.043 0.000 1.911 43 A HA 0.142 4.461 4.320 -0.001 0.000 0.212 43 A C 2.476 180.052 177.584 -0.014 0.000 1.189 43 A CA 1.054 53.081 52.037 -0.017 0.000 0.639 43 A CB -0.353 18.645 19.000 -0.004 0.000 0.839 43 A HN 0.287 nan 8.150 nan 0.000 0.449 44 A N -0.215 122.593 122.820 -0.020 0.000 1.968 44 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 44 A C 0.602 178.179 177.584 -0.011 0.000 1.169 44 A CA 1.145 53.174 52.037 -0.013 0.000 0.638 44 A CB -0.311 18.679 19.000 -0.017 0.000 0.812 44 A HN 0.549 nan 8.150 nan 0.000 0.446 45 N N 0.420 119.111 118.700 -0.015 0.000 2.790 45 N HA 0.325 5.064 4.740 -0.001 0.000 0.256 45 N C -3.127 172.381 175.510 -0.003 0.000 1.409 45 N CA -1.100 51.946 53.050 -0.007 0.000 0.799 45 N CB 1.393 39.875 38.487 -0.007 0.000 1.170 45 N HN 0.161 nan 8.380 nan 0.000 0.507 46 P HA 0.107 nan 4.420 nan 0.000 0.269 46 P C -0.277 177.033 177.300 0.016 0.000 1.209 46 P CA -0.107 62.995 63.100 0.004 0.000 0.776 46 P CB 0.986 32.688 31.700 0.003 0.000 0.876 47 I N 3.976 124.561 120.570 0.025 0.000 2.396 47 I HA 0.245 4.414 4.170 -0.001 0.000 0.292 47 I C -1.701 174.432 176.117 0.028 0.000 0.999 47 I CA -2.832 58.491 61.300 0.039 0.000 1.310 47 I CB 0.181 38.222 38.000 0.068 0.000 1.404 47 I HN 0.226 nan 8.210 nan 0.000 0.496 48 P HA 0.100 nan 4.420 nan 0.000 0.272 48 P C -0.276 177.038 177.300 0.024 0.000 1.230 48 P CA -0.284 62.829 63.100 0.022 0.000 0.788 48 P CB 0.725 32.438 31.700 0.022 0.000 0.949 49 V N 2.478 122.404 119.914 0.021 0.000 2.655 49 V HA -0.075 4.044 4.120 -0.001 0.000 0.300 49 V C 1.044 177.155 176.094 0.027 0.000 1.044 49 V CA -0.161 62.153 62.300 0.023 0.000 1.095 49 V CB 0.323 32.156 31.823 0.018 0.000 0.952 49 V HN 0.401 nan 8.190 nan 0.000 0.485 50 L N 6.739 127.982 121.223 0.034 0.000 2.456 50 L HA 0.298 4.637 4.340 -0.001 0.000 0.277 50 L C 0.091 176.981 176.870 0.033 0.000 1.124 50 L CA 0.399 55.262 54.840 0.039 0.000 0.880 50 L CB -0.013 42.077 42.059 0.052 0.000 1.192 50 L HN 0.905 nan 8.230 nan 0.000 0.463 51 D N 2.453 122.871 120.400 0.030 0.000 2.654 51 D HA 0.406 5.045 4.640 -0.001 0.000 0.255 51 D C 0.995 177.312 176.300 0.027 0.000 1.101 51 D CA -0.158 53.857 54.000 0.026 0.000 1.116 51 D CB 0.455 41.268 40.800 0.021 0.000 1.348 51 D HN 0.353 nan 8.370 nan 0.000 0.609 52 G N -0.727 108.087 108.800 0.024 0.000 2.440 52 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 52 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 52 G C 1.182 176.096 174.900 0.023 0.000 1.154 52 G CA 1.196 46.311 45.100 0.024 0.000 0.767 52 G HN 0.691 nan 8.290 nan 0.000 0.552 53 E N 0.047 120.260 120.200 0.021 0.000 2.047 53 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 53 E C 2.520 179.133 176.600 0.022 0.000 0.987 53 E CA 0.599 57.010 56.400 0.019 0.000 0.799 53 E CB -0.237 29.473 29.700 0.016 0.000 0.752 53 E HN 0.427 nan 8.360 nan 0.000 0.449 54 L N 0.520 121.757 121.223 0.024 0.000 2.093 54 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 54 L C 2.639 179.529 176.870 0.033 0.000 1.085 54 L CA 0.597 55.453 54.840 0.027 0.000 0.755 54 L CB -0.397 41.679 42.059 0.029 0.000 0.904 54 L HN 0.177 nan 8.230 nan 0.000 0.435 55 V N 0.427 120.364 119.914 0.038 0.000 2.626 55 V HA -0.130 3.989 4.120 -0.001 0.000 0.252 55 V C 2.384 178.503 176.094 0.041 0.000 1.067 55 V CA 1.833 64.161 62.300 0.047 0.000 1.081 55 V CB -0.296 31.559 31.823 0.053 0.000 0.686 55 V HN 0.505 nan 8.190 nan 0.000 0.468 56 G N -0.500 108.319 108.800 0.032 0.000 2.418 56 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 56 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 56 G C 1.742 176.656 174.900 0.024 0.000 1.158 56 G CA 0.882 45.998 45.100 0.027 0.000 0.771 56 G HN 0.691 nan 8.290 nan 0.000 0.545 57 A N -0.176 122.658 122.820 0.023 0.000 2.019 57 A HA 0.260 4.579 4.320 -0.001 0.000 0.219 57 A C 1.432 179.028 177.584 0.019 0.000 1.164 57 A CA 0.617 52.666 52.037 0.019 0.000 0.644 57 A CB -0.205 18.806 19.000 0.018 0.000 0.805 57 A HN 0.355 nan 8.150 nan 0.000 0.449 66 T N -2.132 112.427 114.554 0.008 0.000 2.860 66 T HA 0.258 4.607 4.350 -0.001 0.000 0.299 66 T C -1.896 172.809 174.700 0.008 0.000 1.045 66 T CA -1.161 60.944 62.100 0.008 0.000 1.071 66 T CB 1.159 70.032 68.868 0.009 0.000 0.985 66 T HN 0.390 nan 8.240 nan 0.000 0.537 67 P HA -0.215 nan 4.420 nan 0.000 0.217 67 P C 1.612 178.918 177.300 0.008 0.000 1.158 67 P CA 1.503 64.608 63.100 0.007 0.000 0.887 67 P CB 0.000 31.704 31.700 0.007 0.000 0.792 68 R N -0.195 120.310 120.500 0.009 0.000 2.090 68 R HA -0.100 4.239 4.340 -0.001 0.000 0.228 68 R C 2.220 178.528 176.300 0.012 0.000 1.110 68 R CA 1.287 57.394 56.100 0.011 0.000 0.973 68 R CB -0.508 29.798 30.300 0.010 0.000 0.869 68 R HN 0.202 nan 8.270 nan 0.000 0.440 69 Q N 0.372 120.179 119.800 0.012 0.000 2.061 69 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 69 Q C 2.239 178.246 176.000 0.012 0.000 0.984 69 Q CA 2.048 57.859 55.803 0.013 0.000 0.846 69 Q CB -0.076 28.669 28.738 0.013 0.000 0.902 69 Q HN 0.525 nan 8.270 nan 0.000 0.421 70 Q N 0.604 120.409 119.800 0.010 0.000 2.050 70 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 70 Q C 1.962 177.967 176.000 0.009 0.000 0.980 70 Q CA 1.432 57.241 55.803 0.008 0.000 0.840 70 Q CB -0.020 28.723 28.738 0.007 0.000 0.898 70 Q HN 0.427 nan 8.270 nan 0.000 0.424 71 E N 0.527 120.733 120.200 0.010 0.000 2.085 71 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 71 E C 1.980 178.587 176.600 0.013 0.000 0.994 71 E CA 0.996 57.403 56.400 0.011 0.000 0.801 71 E CB -0.185 29.522 29.700 0.011 0.000 0.743 71 E HN 0.358 nan 8.360 nan 0.000 0.453 72 A N 1.290 124.118 122.820 0.014 0.000 1.933 72 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 72 A C 2.176 179.769 177.584 0.015 0.000 1.175 72 A CA 0.991 53.038 52.037 0.016 0.000 0.628 72 A CB -0.490 18.521 19.000 0.019 0.000 0.814 72 A HN 0.211 nan 8.150 nan 0.000 0.444 73 L N -0.186 121.045 121.223 0.013 0.000 2.017 73 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 73 L C 2.646 179.520 176.870 0.007 0.000 1.073 73 L CA 2.263 57.109 54.840 0.009 0.000 0.745 73 L CB -0.791 41.272 42.059 0.007 0.000 0.894 73 L HN 0.329 nan 8.230 nan 0.000 0.432 74 A N -0.962 121.863 122.820 0.009 0.000 1.969 74 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 74 A C 2.198 179.790 177.584 0.012 0.000 1.169 74 A CA 1.704 53.746 52.037 0.009 0.000 0.635 74 A CB -0.858 18.148 19.000 0.009 0.000 0.810 74 A HN 0.497 nan 8.150 nan 0.000 0.445 75 L N -0.461 120.771 121.223 0.015 0.000 2.072 75 L HA -0.029 4.310 4.340 -0.001 0.000 0.205 75 L C 2.509 179.389 176.870 0.017 0.000 1.079 75 L CA 2.409 57.261 54.840 0.020 0.000 0.752 75 L CB -0.793 41.280 42.059 0.023 0.000 0.906 75 L HN 0.330 nan 8.230 nan 0.000 0.436 76 S N -0.365 115.340 115.700 0.008 0.000 2.365 76 S HA -0.255 4.214 4.470 -0.001 0.000 0.221 76 S C 1.786 176.383 174.600 -0.005 0.000 1.037 76 S CA 1.843 60.041 58.200 -0.003 0.000 1.060 76 S CB -0.589 62.612 63.200 0.001 0.000 0.974 76 S HN 0.622 nan 8.310 nan 0.000 0.427 77 D N 0.994 121.393 120.400 -0.001 0.000 2.116 77 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 77 D C 1.993 178.299 176.300 0.009 0.000 0.998 77 D CA 1.510 55.510 54.000 -0.001 0.000 0.836 77 D CB -0.736 40.064 40.800 -0.001 0.000 0.951 77 D HN 0.703 nan 8.370 nan 0.000 0.449 78 E N 0.506 120.716 120.200 0.017 0.000 2.033 78 E HA -0.201 4.149 4.350 -0.001 0.000 0.199 78 E C 2.428 179.055 176.600 0.045 0.000 1.011 78 E CA 0.931 57.349 56.400 0.031 0.000 0.815 78 E CB -0.240 29.480 29.700 0.033 0.000 0.755 78 E HN 0.233 nan 8.360 nan 0.000 0.451 79 L N 0.485 121.735 121.223 0.045 0.000 2.042 79 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 79 L C 2.680 179.581 176.870 0.052 0.000 1.076 79 L CA 1.076 55.959 54.840 0.071 0.000 0.749 79 L CB -0.402 41.667 42.059 0.017 0.000 0.893 79 L HN 0.273 nan 8.230 nan 0.000 0.432 80 I N -0.278 120.297 120.570 0.009 0.000 2.315 80 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 80 I C 2.745 178.880 176.117 0.030 0.000 1.117 80 I CA 1.033 62.337 61.300 0.006 0.000 1.404 80 I CB -0.373 37.617 38.000 -0.017 0.000 1.071 80 I HN 0.182 nan 8.210 nan 0.000 0.419 81 A N 0.204 123.042 122.820 0.031 0.000 1.969 81 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 81 A C 2.303 179.931 177.584 0.073 0.000 1.169 81 A CA 1.630 53.688 52.037 0.036 0.000 0.635 81 A CB -0.537 18.478 19.000 0.026 0.000 0.810 81 A HN 0.494 nan 8.150 nan 0.000 0.445 82 E N -0.358 119.903 120.200 0.102 0.000 2.051 82 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 82 E C 1.915 178.650 176.600 0.225 0.000 0.991 82 E CA 1.457 57.958 56.400 0.169 0.000 0.799 82 E CB -0.241 29.539 29.700 0.132 0.000 0.748 82 E HN 0.427 nan 8.360 nan 0.000 0.449 83 L N 1.559 122.872 121.223 0.150 0.000 1.989 83 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 83 L C 2.089 179.032 176.870 0.121 0.000 1.071 83 L CA 2.012 56.934 54.840 0.138 0.000 0.749 83 L CB -0.315 41.826 42.059 0.136 0.000 0.890 83 L HN -0.001 nan 8.230 nan 0.000 0.431 84 K N -0.672 119.775 120.400 0.078 0.000 2.280 84 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 84 K C 1.956 178.578 176.600 0.037 0.000 1.047 84 K CA 0.978 57.289 56.287 0.040 0.000 0.942 84 K CB -0.285 32.221 32.500 0.009 0.000 0.739 84 K HN 0.502 nan 8.250 nan 0.000 0.457 85 A N 0.889 123.746 122.820 0.061 0.000 2.014 85 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 85 A C 0.276 177.761 177.584 -0.164 0.000 1.163 85 A CA 0.802 52.809 52.037 -0.050 0.000 0.652 85 A CB -0.257 18.705 19.000 -0.063 0.000 0.808 85 A HN 0.220 nan 8.150 nan 0.000 0.449 86 H N -0.752 118.308 119.070 -0.017 0.000 2.502 86 H HA 0.364 4.919 4.556 -0.001 0.000 0.338 86 H C 0.178 175.483 175.328 -0.039 0.000 1.155 86 H CA -0.422 55.607 56.048 -0.032 0.000 1.237 86 H CB 1.148 30.882 29.762 -0.046 0.000 1.534 86 H HN 0.161 nan 8.280 nan 0.000 0.523 87 D N 1.135 121.563 120.400 0.047 0.000 2.262 87 D HA 0.011 4.650 4.640 -0.001 0.000 0.212 87 D C -0.075 176.217 176.300 -0.015 0.000 0.964 87 D CA 0.834 54.840 54.000 0.010 0.000 0.875 87 D CB 0.680 41.484 40.800 0.006 0.000 0.996 87 D HN 0.102 nan 8.370 nan 0.000 0.497 88 V N 3.015 122.898 119.914 -0.053 0.000 2.409 88 V HA 0.245 4.364 4.120 -0.001 0.000 0.291 88 V C -0.365 175.620 176.094 -0.181 0.000 1.020 88 V CA -0.644 61.571 62.300 -0.140 0.000 0.848 88 V CB 2.336 33.984 31.823 -0.292 0.000 0.990 88 V HN -0.004 nan 8.190 nan 0.000 0.430 89 I N 5.918 126.383 120.570 -0.176 0.000 2.359 89 I HA 0.397 4.566 4.170 -0.001 0.000 0.284 89 I C -0.177 175.778 176.117 -0.271 0.000 1.018 89 I CA -0.599 60.587 61.300 -0.189 0.000 1.173 89 I CB 1.473 39.413 38.000 -0.100 0.000 1.326 89 I HN 0.227 nan 8.210 nan 0.000 0.462 90 V N 7.581 127.276 119.914 -0.365 0.000 2.350 90 V HA 0.440 4.560 4.120 -0.001 0.000 0.276 90 V C 0.304 176.194 176.094 -0.341 0.000 1.028 90 V CA -0.393 61.627 62.300 -0.465 0.000 0.860 90 V CB 1.738 33.115 31.823 -0.744 0.000 0.990 90 V HN 0.440 nan 8.190 nan 0.000 0.453 91 I N 4.426 124.824 120.570 -0.287 0.000 2.382 91 I HA 0.548 4.717 4.170 -0.001 0.000 0.285 91 I C 0.566 176.555 176.117 -0.213 0.000 1.007 91 I CA -0.534 60.632 61.300 -0.224 0.000 1.142 91 I CB 1.638 39.559 38.000 -0.132 0.000 1.289 91 I HN 0.641 nan 8.210 nan 0.000 0.453 92 A N 5.487 128.180 122.820 -0.211 0.000 2.395 92 A HA 0.661 4.980 4.320 -0.001 0.000 0.286 92 A C 0.486 177.966 177.584 -0.173 0.000 1.193 92 A CA -0.228 51.706 52.037 -0.172 0.000 0.852 92 A CB 0.134 19.043 19.000 -0.151 0.000 1.118 92 A HN 0.835 nan 8.150 nan 0.000 0.524 93 A N 5.745 128.476 122.820 -0.149 0.000 3.165 93 A HA 0.620 4.940 4.320 -0.001 0.000 0.331 93 A C -2.604 174.875 177.584 -0.176 0.000 1.034 93 A CA -1.465 50.486 52.037 -0.142 0.000 0.906 93 A CB 0.032 19.000 19.000 -0.053 0.000 1.054 93 A HN 0.606 nan 8.150 nan 0.000 0.484 94 P HA 0.037 nan 4.420 nan 0.000 0.267 94 P C -0.184 176.816 177.300 -0.500 0.000 1.200 94 P CA 0.127 63.004 63.100 -0.372 0.000 0.772 94 P CB 0.587 31.968 31.700 -0.533 0.000 0.855 95 M N 3.664 123.056 119.600 -0.347 0.000 2.080 95 M HA 0.289 4.769 4.480 -0.001 0.000 0.350 95 M C -1.477 174.702 176.300 -0.202 0.000 1.173 95 M CA -0.406 54.740 55.300 -0.258 0.000 1.052 95 M CB 0.194 32.700 32.600 -0.156 0.000 1.577 95 M HN 0.193 nan 8.290 nan 0.000 0.455 96 Y N 4.453 124.680 120.300 -0.122 0.000 2.326 96 Y HA 0.360 4.909 4.550 -0.001 0.000 0.331 96 Y C 0.147 175.952 175.900 -0.159 0.000 0.962 96 Y CA -1.383 56.635 58.100 -0.136 0.000 1.167 96 Y CB 0.847 39.254 38.460 -0.087 0.000 1.148 96 Y HN 0.839 nan 8.280 nan 0.000 0.463 97 N N 3.642 122.284 118.700 -0.096 0.000 2.740 97 N HA -0.255 4.485 4.740 -0.001 0.000 0.248 97 N C -0.176 175.298 175.510 -0.059 0.000 1.062 97 N CA 1.267 54.242 53.050 -0.125 0.000 0.704 97 N CB -1.562 36.937 38.487 0.019 0.000 0.968 97 N HN 0.858 nan 8.380 nan 0.000 0.547 98 F N -3.939 115.982 119.950 -0.049 0.000 2.825 98 F HA -0.304 4.222 4.527 -0.002 0.000 0.358 98 F C 1.024 176.769 175.800 -0.092 0.000 0.639 98 F CA 1.110 59.050 58.000 -0.100 0.000 1.153 98 F CB -1.414 37.532 39.000 -0.090 0.000 1.610 98 F HN 0.356 nan 8.300 nan 0.000 0.305 99 N N 0.436 119.146 118.700 0.015 0.000 2.619 99 N HA 0.684 5.423 4.740 -0.001 0.000 0.294 99 N C 0.042 175.517 175.510 -0.058 0.000 1.279 99 N CA -0.345 52.682 53.050 -0.039 0.000 0.867 99 N CB 1.422 39.880 38.487 -0.047 0.000 1.329 99 N HN 0.161 nan 8.380 nan 0.000 0.557 100 I N -1.024 119.518 120.570 -0.047 0.000 3.211 100 I HA 0.326 4.496 4.170 -0.001 0.000 0.297 100 I C 0.934 176.997 176.117 -0.090 0.000 1.095 100 I CA -0.761 60.501 61.300 -0.064 0.000 1.239 100 I CB 0.472 38.506 38.000 0.057 0.000 1.455 100 I HN 0.449 nan 8.210 nan 0.000 0.630 101 S N 1.636 117.244 115.700 -0.153 0.000 2.568 101 S HA 0.077 4.546 4.470 -0.001 0.000 0.282 101 S C 0.958 175.553 174.600 -0.009 0.000 1.338 101 S CA -0.067 58.118 58.200 -0.025 0.000 1.045 101 S CB 0.884 64.075 63.200 -0.016 0.000 0.873 101 S HN 0.756 nan 8.310 nan 0.000 0.516 102 T N 2.828 117.407 114.554 0.042 0.000 2.803 102 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 102 T C 1.755 176.443 174.700 -0.019 0.000 1.052 102 T CA 1.894 64.000 62.100 0.010 0.000 1.136 102 T CB -0.415 68.466 68.868 0.021 0.000 0.864 102 T HN 0.693 nan 8.240 nan 0.000 0.467 103 Q N 0.703 120.493 119.800 -0.017 0.000 2.096 103 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 103 Q C 2.198 178.134 176.000 -0.106 0.000 0.982 103 Q CA 0.953 56.730 55.803 -0.044 0.000 0.850 103 Q CB -0.725 27.994 28.738 -0.032 0.000 0.901 103 Q HN 0.363 nan 8.270 nan 0.000 0.422 104 L N 0.648 121.761 121.223 -0.185 0.000 2.056 104 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 104 L C 2.032 178.636 176.870 -0.444 0.000 1.078 104 L CA 1.873 56.485 54.840 -0.380 0.000 0.749 104 L CB -0.489 41.295 42.059 -0.460 0.000 0.901 104 L HN 0.124 nan 8.230 nan 0.000 0.433 105 K N -0.726 119.537 120.400 -0.227 0.000 2.057 105 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 105 K C 1.833 178.426 176.600 -0.012 0.000 1.049 105 K CA 1.562 57.800 56.287 -0.081 0.000 0.931 105 K CB -0.066 32.434 32.500 -0.001 0.000 0.714 105 K HN 0.384 nan 8.250 nan 0.000 0.440 106 N N 0.094 118.788 118.700 -0.010 0.000 2.166 106 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 106 N C 1.524 177.069 175.510 0.058 0.000 1.019 106 N CA 1.036 54.103 53.050 0.029 0.000 0.856 106 N CB -0.469 38.033 38.487 0.026 0.000 0.993 106 N HN 0.310 nan 8.380 nan 0.000 0.426 107 Y N 1.129 121.377 120.300 -0.086 0.000 2.070 107 Y HA -0.239 4.311 4.550 -0.001 0.000 0.280 107 Y C 1.915 177.867 175.900 0.087 0.000 1.148 107 Y CA 1.578 59.652 58.100 -0.043 0.000 1.125 107 Y CB -0.594 37.777 38.460 -0.149 0.000 0.975 107 Y HN -0.156 nan 8.280 nan 0.000 0.492 108 F N 1.091 121.006 119.950 -0.058 0.000 2.087 108 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 108 F C 2.283 178.029 175.800 -0.090 0.000 1.100 108 F CA 1.721 59.571 58.000 -0.250 0.000 1.226 108 F CB -1.347 37.220 39.000 -0.722 0.000 0.983 108 F HN 0.171 nan 8.300 nan 0.000 0.479 109 D N -0.119 120.366 120.400 0.141 0.000 2.263 109 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 109 D C 2.323 178.685 176.300 0.103 0.000 0.971 109 D CA 0.807 54.886 54.000 0.132 0.000 0.867 109 D CB -0.229 40.630 40.800 0.098 0.000 0.929 109 D HN 0.273 nan 8.370 nan 0.000 0.492 110 L N -0.208 121.038 121.223 0.040 0.000 2.529 110 L HA 0.045 4.384 4.340 -0.001 0.000 0.223 110 L C 1.969 178.827 176.870 -0.020 0.000 1.113 110 L CA 0.094 54.938 54.840 0.007 0.000 0.861 110 L CB 0.423 42.470 42.059 -0.021 0.000 1.012 110 L HN -0.106 nan 8.230 nan 0.000 0.461 111 V N 0.071 119.961 119.914 -0.040 0.000 2.992 111 V HA 0.134 4.253 4.120 -0.001 0.000 0.250 111 V C 1.330 177.494 176.094 0.118 0.000 1.090 111 V CA 0.538 62.822 62.300 -0.027 0.000 1.101 111 V CB 0.054 31.784 31.823 -0.154 0.000 0.743 111 V HN 0.313 nan 8.190 nan 0.000 0.468 112 A N 2.120 125.093 122.820 0.256 0.000 2.376 112 A HA 0.542 4.861 4.320 -0.001 0.000 0.298 112 A C 0.217 178.015 177.584 0.357 0.000 1.271 112 A CA -0.038 52.218 52.037 0.365 0.000 0.926 112 A CB -0.226 19.093 19.000 0.531 0.000 1.141 112 A HN 0.412 nan 8.150 nan 0.000 0.539 113 R N 2.257 122.896 120.500 0.231 0.000 2.515 113 R HA 0.488 4.827 4.340 -0.001 0.000 0.291 113 R C -0.458 175.551 176.300 -0.485 0.000 1.046 113 R CA -0.499 55.596 56.100 -0.008 0.000 0.914 113 R CB 2.055 32.328 30.300 -0.046 0.000 1.191 113 R HN 0.763 nan 8.270 nan 0.000 0.435 114 A N 0.966 123.385 122.820 -0.669 0.000 2.511 114 A HA 0.415 4.734 4.320 -0.001 0.000 0.242 114 A C 1.338 178.576 177.584 -0.577 0.000 1.069 114 A CA 1.176 52.559 52.037 -1.091 0.000 0.763 114 A CB -0.187 18.598 19.000 -0.360 0.000 1.001 114 A HN 1.034 nan 8.150 nan 0.000 0.498 115 G N 0.748 109.201 108.800 -0.579 0.000 2.184 115 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.264 115 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.264 115 G C 0.630 175.370 174.900 -0.267 0.000 0.975 115 G CA 0.854 45.765 45.100 -0.315 0.000 0.642 115 G HN 1.376 nan 8.290 nan 0.000 0.536 116 V N -0.347 119.375 119.914 -0.319 0.000 3.278 116 V HA 0.220 4.339 4.120 -0.001 0.000 0.215 116 V C 2.307 178.283 176.094 -0.196 0.000 1.287 116 V CA 2.332 64.512 62.300 -0.201 0.000 1.302 116 V CB 0.257 31.991 31.823 -0.148 0.000 1.228 116 V HN 0.765 nan 8.190 nan 0.000 0.523 117 T N -1.083 113.335 114.554 -0.226 0.000 3.054 117 T HA 0.394 4.743 4.350 -0.001 0.000 0.255 117 T C -0.115 174.476 174.700 -0.181 0.000 1.035 117 T CA 0.005 62.009 62.100 -0.160 0.000 0.941 117 T CB -0.080 68.739 68.868 -0.081 0.000 1.026 117 T HN 0.450 nan 8.240 nan 0.000 0.533 118 F N -0.025 119.690 119.950 -0.392 0.000 2.741 118 F HA 0.781 5.308 4.527 -0.001 0.000 0.311 118 F C -1.414 174.144 175.800 -0.403 0.000 1.149 118 F CA -1.617 56.080 58.000 -0.506 0.000 0.930 118 F CB 1.212 39.646 39.000 -0.943 0.000 1.312 118 F HN 0.173 nan 8.300 nan 0.000 0.450 119 R N 0.662 120.995 120.500 -0.277 0.000 2.808 119 R HA 0.609 4.949 4.340 -0.001 0.000 0.272 119 R C -2.286 173.909 176.300 -0.174 0.000 0.995 119 R CA -1.003 54.919 56.100 -0.297 0.000 0.917 119 R CB 1.703 31.904 30.300 -0.164 0.000 1.217 119 R HN 0.706 nan 8.270 nan 0.000 0.471 120 Y N 0.812 121.149 120.300 0.063 0.000 2.304 120 Y HA 0.338 4.887 4.550 -0.001 0.000 0.328 120 Y C 0.959 176.886 175.900 0.045 0.000 1.123 120 Y CA 0.253 58.410 58.100 0.094 0.000 1.218 120 Y CB 1.845 40.363 38.460 0.097 0.000 1.207 120 Y HN 0.800 nan 8.280 nan 0.000 0.495 121 T N -1.519 113.164 114.554 0.215 0.000 2.888 121 T HA 0.256 4.605 4.350 -0.001 0.000 0.288 121 T C 0.905 175.672 174.700 0.113 0.000 1.063 121 T CA -0.658 61.514 62.100 0.120 0.000 1.010 121 T CB 1.639 70.546 68.868 0.066 0.000 1.214 121 T HN 0.766 nan 8.240 nan 0.000 0.533 122 E N 0.528 120.769 120.200 0.069 0.000 2.077 122 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 122 E C 1.084 177.715 176.600 0.052 0.000 0.989 122 E CA 1.288 57.718 56.400 0.051 0.000 0.800 122 E CB -0.121 29.599 29.700 0.034 0.000 0.746 122 E HN 0.613 nan 8.360 nan 0.000 0.452 123 N N 0.343 119.074 118.700 0.052 0.000 2.322 123 N HA 0.147 4.886 4.740 -0.001 0.000 0.194 123 N C 0.125 175.672 175.510 0.061 0.000 1.126 123 N CA 0.865 53.943 53.050 0.046 0.000 0.845 123 N CB 1.308 39.814 38.487 0.032 0.000 0.976 123 N HN 0.311 nan 8.380 nan 0.000 0.475 124 G N 1.078 109.935 108.800 0.094 0.000 2.354 124 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.582 124 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.582 124 G C -3.184 171.817 174.900 0.170 0.000 1.316 124 G CA -1.123 44.057 45.100 0.133 0.000 0.995 124 G HN -0.123 nan 8.290 nan 0.000 0.573 125 P HA 0.307 nan 4.420 nan 0.000 0.267 125 P C -0.444 176.866 177.300 0.017 0.000 1.200 125 P CA 0.416 63.584 63.100 0.112 0.000 0.772 125 P CB 1.050 32.832 31.700 0.136 0.000 0.855 126 E N 1.178 121.350 120.200 -0.048 0.000 2.272 126 E HA 0.518 4.867 4.350 -0.001 0.000 0.269 126 E C -0.300 176.206 176.600 -0.157 0.000 0.877 126 E CA -1.050 55.299 56.400 -0.085 0.000 0.755 126 E CB 1.262 30.936 29.700 -0.045 0.000 1.192 126 E HN 0.499 nan 8.360 nan 0.000 0.422 127 G N 2.788 111.473 108.800 -0.192 0.000 2.483 127 G HA2 0.263 4.222 3.960 -0.001 0.000 0.248 127 G HA3 0.263 4.222 3.960 -0.001 0.000 0.248 127 G C 0.395 175.200 174.900 -0.158 0.000 1.248 127 G CA -0.325 44.637 45.100 -0.230 0.000 0.838 127 G HN 0.583 nan 8.290 nan 0.000 0.566 128 L N 1.236 122.362 121.223 -0.161 0.000 2.766 128 L HA 0.177 4.516 4.340 -0.001 0.000 0.242 128 L C 0.208 177.017 176.870 -0.101 0.000 1.136 128 L CA -0.011 54.755 54.840 -0.125 0.000 0.933 128 L CB 0.672 42.649 42.059 -0.136 0.000 1.241 128 L HN 0.206 nan 8.230 nan 0.000 0.522 129 V N 1.213 121.064 119.914 -0.105 0.000 2.284 129 V HA 0.206 4.325 4.120 -0.001 0.000 0.260 129 V C 0.476 176.530 176.094 -0.066 0.000 1.084 129 V CA -0.289 61.967 62.300 -0.073 0.000 0.894 129 V CB 0.463 32.243 31.823 -0.072 0.000 1.119 129 V HN 0.300 nan 8.190 nan 0.000 0.484 130 T N 0.230 114.753 114.554 -0.052 0.000 2.952 130 T HA 0.670 5.019 4.350 -0.001 0.000 0.286 130 T C 1.047 175.729 174.700 -0.030 0.000 1.024 130 T CA 0.010 62.083 62.100 -0.045 0.000 1.029 130 T CB 1.733 70.576 68.868 -0.041 0.000 1.094 130 T HN 1.312 nan 8.240 nan 0.000 0.515 131 G N 0.945 109.729 108.800 -0.026 0.000 2.160 131 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.251 131 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.251 131 G C -0.044 174.847 174.900 -0.014 0.000 1.008 131 G CA -0.039 45.051 45.100 -0.017 0.000 0.724 131 G HN 0.756 nan 8.290 nan 0.000 0.514 132 K N 0.045 120.433 120.400 -0.019 0.000 2.098 132 K HA 0.629 4.948 4.320 -0.001 0.000 0.258 132 K C 0.250 176.836 176.600 -0.023 0.000 0.973 132 K CA -0.539 55.736 56.287 -0.020 0.000 0.898 132 K CB 1.404 33.889 32.500 -0.025 0.000 1.057 132 K HN 0.282 nan 8.250 nan 0.000 0.447 133 K N 0.912 121.296 120.400 -0.026 0.000 2.450 133 K HA 0.528 4.847 4.320 -0.001 0.000 0.257 133 K C -0.883 175.676 176.600 -0.069 0.000 0.953 133 K CA -0.535 55.735 56.287 -0.028 0.000 0.844 133 K CB 1.975 34.477 32.500 0.004 0.000 1.103 133 K HN 0.689 nan 8.250 nan 0.000 0.429 134 A N 3.351 126.115 122.820 -0.094 0.000 2.325 134 A HA 0.740 5.060 4.320 -0.001 0.000 0.333 134 A C -0.785 176.683 177.584 -0.194 0.000 1.155 134 A CA -0.703 51.242 52.037 -0.154 0.000 0.814 134 A CB 0.383 19.291 19.000 -0.153 0.000 1.206 134 A HN 0.624 nan 8.150 nan 0.000 0.482 135 I N 1.476 121.893 120.570 -0.256 0.000 2.439 135 I HA 0.325 4.494 4.170 -0.001 0.000 0.285 135 I C -0.493 175.414 176.117 -0.350 0.000 1.021 135 I CA -0.291 60.842 61.300 -0.279 0.000 1.091 135 I CB 1.909 39.759 38.000 -0.251 0.000 1.242 135 I HN 0.268 nan 8.210 nan 0.000 0.439 136 V N 7.133 126.788 119.914 -0.432 0.000 2.383 136 V HA 0.413 4.532 4.120 -0.001 0.000 0.275 136 V C 0.190 176.127 176.094 -0.261 0.000 1.036 136 V CA -0.394 61.678 62.300 -0.380 0.000 0.889 136 V CB 1.283 32.770 31.823 -0.560 0.000 0.985 136 V HN 0.464 nan 8.190 nan 0.000 0.459 137 I N 4.470 124.920 120.570 -0.200 0.000 2.328 137 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 137 I C 0.190 176.233 176.117 -0.123 0.000 1.012 137 I CA 0.106 61.325 61.300 -0.134 0.000 1.195 137 I CB 1.551 39.495 38.000 -0.094 0.000 1.350 137 I HN 0.562 nan 8.210 nan 0.000 0.464 138 T N 4.981 119.454 114.554 -0.135 0.000 2.815 138 T HA 0.435 4.784 4.350 -0.001 0.000 0.289 138 T C -0.214 174.472 174.700 -0.023 0.000 1.000 138 T CA -0.547 61.495 62.100 -0.096 0.000 0.958 138 T CB 0.606 69.415 68.868 -0.100 0.000 0.944 138 T HN 0.613 nan 8.240 nan 0.000 0.442 139 S N 5.009 120.695 115.700 -0.023 0.000 2.525 139 S HA 0.880 5.349 4.470 -0.001 0.000 0.290 139 S C -0.482 174.125 174.600 0.012 0.000 1.152 139 S CA -1.043 57.163 58.200 0.011 0.000 1.072 139 S CB 1.511 64.707 63.200 -0.007 0.000 1.027 139 S HN 0.735 nan 8.310 nan 0.000 0.500 140 R N 0.402 120.930 120.500 0.046 0.000 2.698 140 R HA 0.611 4.950 4.340 -0.001 0.000 0.275 140 R C 1.269 177.565 176.300 -0.007 0.000 1.001 140 R CA -0.275 55.858 56.100 0.054 0.000 0.896 140 R CB 1.067 31.471 30.300 0.173 0.000 1.218 140 R HN 0.750 nan 8.270 nan 0.000 0.462 141 G N 0.828 109.602 108.800 -0.043 0.000 2.414 141 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.215 141 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.215 141 G C 0.622 175.305 174.900 -0.363 0.000 1.188 141 G CA 0.873 45.877 45.100 -0.159 0.000 0.783 141 G HN 0.588 nan 8.290 nan 0.000 0.537 142 G N -0.767 107.889 108.800 -0.241 0.000 2.606 142 G HA2 0.522 4.481 3.960 -0.001 0.000 0.262 142 G HA3 0.522 4.481 3.960 -0.001 0.000 0.262 142 G C -0.850 173.873 174.900 -0.294 0.000 1.394 142 G CA -0.866 44.005 45.100 -0.381 0.000 1.044 142 G HN 0.212 nan 8.290 nan 0.000 0.553 143 I N 0.390 120.747 120.570 -0.356 0.000 2.420 143 I HA 0.327 4.496 4.170 -0.001 0.000 0.282 143 I C -0.102 175.788 176.117 -0.379 0.000 1.019 143 I CA -0.530 60.632 61.300 -0.231 0.000 1.130 143 I CB 1.620 39.608 38.000 -0.020 0.000 1.262 143 I HN 0.565 nan 8.210 nan 0.000 0.454 144 H N 3.688 122.787 119.070 0.048 0.000 3.058 144 H HA 0.162 4.718 4.556 -0.000 0.000 0.258 144 H C 0.677 175.998 175.328 -0.012 0.000 1.015 144 H CA -0.283 55.797 56.048 0.054 0.000 1.210 144 H CB 0.710 30.538 29.762 0.110 0.000 1.481 144 H HN 0.446 nan 8.280 nan 0.000 0.492 145 K N 2.368 122.763 120.400 -0.009 0.000 2.511 145 K HA -0.114 4.206 4.320 -0.001 0.000 0.280 145 K C -0.188 176.327 176.600 -0.142 0.000 1.008 145 K CA 0.597 56.760 56.287 -0.207 0.000 1.050 145 K CB 0.283 32.440 32.500 -0.572 0.000 0.889 145 K HN 0.182 nan 8.250 nan 0.000 0.484 146 D N 0.891 121.219 120.400 -0.120 0.000 3.059 146 D HA -0.159 4.480 4.640 -0.001 0.000 0.220 146 D C 0.125 176.409 176.300 -0.027 0.000 1.169 146 D CA 1.502 55.459 54.000 -0.071 0.000 0.902 146 D CB -1.279 39.470 40.800 -0.084 0.000 1.116 146 D HN 0.740 nan 8.370 nan 0.000 0.417 147 G N -0.150 108.653 108.800 0.004 0.000 2.644 147 G HA2 0.569 4.529 3.960 -0.001 0.000 0.307 147 G HA3 0.569 4.529 3.960 -0.001 0.000 0.307 147 G C -1.525 173.403 174.900 0.047 0.000 1.250 147 G CA -0.741 44.377 45.100 0.030 0.000 0.996 147 G HN -0.155 nan 8.290 nan 0.000 0.489 148 P HA -0.046 nan 4.420 nan 0.000 0.229 148 P C 1.516 178.835 177.300 0.032 0.000 1.160 148 P CA 1.402 64.517 63.100 0.025 0.000 0.777 148 P CB 0.148 31.852 31.700 0.006 0.000 0.814 149 T N -4.494 110.115 114.554 0.091 0.000 3.113 149 T HA 0.007 4.357 4.350 -0.001 0.000 0.256 149 T C 0.681 175.453 174.700 0.121 0.000 1.131 149 T CA 0.044 62.212 62.100 0.113 0.000 1.074 149 T CB -0.587 68.461 68.868 0.301 0.000 0.944 149 T HN -0.112 nan 8.240 nan 0.000 0.516 150 D N 1.364 121.838 120.400 0.122 0.000 2.479 150 D HA 0.194 4.833 4.640 -0.001 0.000 0.218 150 D C 0.661 177.007 176.300 0.077 0.000 1.131 150 D CA -0.739 53.323 54.000 0.103 0.000 0.916 150 D CB 0.335 41.217 40.800 0.136 0.000 1.022 150 D HN 0.065 nan 8.370 nan 0.000 0.515 151 L N 3.353 124.620 121.223 0.072 0.000 2.590 151 L HA 0.078 4.418 4.340 -0.001 0.000 0.227 151 L C 2.242 179.193 176.870 0.136 0.000 1.099 151 L CA 0.200 55.087 54.840 0.078 0.000 0.872 151 L CB -0.669 41.413 42.059 0.038 0.000 1.088 151 L HN 0.261 nan 8.230 nan 0.000 0.479 152 V N 0.266 120.261 119.914 0.135 0.000 2.332 152 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 152 V C 2.571 178.817 176.094 0.253 0.000 1.055 152 V CA 2.284 64.714 62.300 0.217 0.000 1.038 152 V CB -0.722 31.186 31.823 0.142 0.000 0.651 152 V HN 0.422 nan 8.190 nan 0.000 0.450 153 T N 0.986 115.619 114.554 0.132 0.000 2.614 153 T HA -0.097 4.253 4.350 -0.001 0.000 0.263 153 T C 0.073 174.771 174.700 -0.003 0.000 1.055 153 T CA 2.096 64.162 62.100 -0.057 0.000 1.162 153 T CB -1.361 67.384 68.868 -0.205 0.000 0.863 153 T HN 0.503 nan 8.240 nan 0.000 0.414 154 P HA -0.111 nan 4.420 nan 0.000 0.221 154 P C 1.253 178.645 177.300 0.153 0.000 1.150 154 P CA 1.094 64.237 63.100 0.071 0.000 0.800 154 P CB -0.174 31.558 31.700 0.053 0.000 0.787 155 Y N 1.535 121.881 120.300 0.076 0.000 2.128 155 Y HA -0.197 4.352 4.550 -0.002 0.000 0.284 155 Y C 2.370 178.364 175.900 0.156 0.000 1.154 155 Y CA 1.485 59.644 58.100 0.098 0.000 1.149 155 Y CB -1.343 37.171 38.460 0.091 0.000 0.976 155 Y HN -0.256 nan 8.280 nan 0.000 0.505 156 L N -0.652 120.575 121.223 0.006 0.000 2.012 156 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 156 L C 2.632 179.540 176.870 0.063 0.000 1.073 156 L CA 1.646 56.477 54.840 -0.016 0.000 0.748 156 L CB -0.857 41.355 42.059 0.255 0.000 0.891 156 L HN 0.169 nan 8.230 nan 0.000 0.431 157 S N -0.778 115.051 115.700 0.215 0.000 2.365 157 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 157 S C 1.995 176.621 174.600 0.042 0.000 1.039 157 S CA 2.003 60.307 58.200 0.173 0.000 1.033 157 S CB -0.371 62.947 63.200 0.197 0.000 0.887 157 S HN 0.471 nan 8.310 nan 0.000 0.447 158 T N 1.517 116.077 114.554 0.010 0.000 2.674 158 T HA -0.055 4.294 4.350 -0.001 0.000 0.265 158 T C 1.468 176.110 174.700 -0.096 0.000 1.039 158 T CA 1.333 63.416 62.100 -0.028 0.000 1.150 158 T CB -0.467 68.403 68.868 0.004 0.000 0.864 158 T HN 0.418 nan 8.240 nan 0.000 0.427 159 F N 1.553 121.319 119.950 -0.306 0.000 2.102 159 F HA 0.026 4.552 4.527 -0.002 0.000 0.298 159 F C 1.952 177.604 175.800 -0.247 0.000 1.105 159 F CA 1.076 58.856 58.000 -0.367 0.000 1.239 159 F CB -0.472 38.066 39.000 -0.770 0.000 0.991 159 F HN 0.034 nan 8.300 nan 0.000 0.474 160 L N -0.152 120.931 121.223 -0.234 0.000 2.017 160 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 160 L C 2.832 179.575 176.870 -0.211 0.000 1.073 160 L CA 1.404 56.121 54.840 -0.205 0.000 0.745 160 L CB -1.617 40.397 42.059 -0.075 0.000 0.894 160 L HN 0.332 nan 8.230 nan 0.000 0.432 161 G N -0.242 108.482 108.800 -0.127 0.000 2.442 161 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.219 161 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.219 161 G C 1.487 176.324 174.900 -0.105 0.000 1.141 161 G CA 0.780 45.829 45.100 -0.086 0.000 0.763 161 G HN 0.336 nan 8.290 nan 0.000 0.554 162 F N 2.425 122.176 119.950 -0.332 0.000 2.126 162 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 162 F C 2.304 177.890 175.800 -0.357 0.000 1.096 162 F CA 1.565 59.335 58.000 -0.383 0.000 1.255 162 F CB -0.141 38.542 39.000 -0.529 0.000 0.997 162 F HN 0.251 nan 8.300 nan 0.000 0.479 163 I N -2.674 117.560 120.570 -0.559 0.000 3.793 163 I HA 0.444 4.613 4.170 -0.001 0.000 0.315 163 I C 1.496 177.441 176.117 -0.288 0.000 1.275 163 I CA 0.790 61.785 61.300 -0.508 0.000 1.214 163 I CB -0.319 37.419 38.000 -0.437 0.000 1.018 163 I HN 0.283 nan 8.210 nan 0.000 0.439 164 G N 2.156 110.820 108.800 -0.227 0.000 2.255 164 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.196 164 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.196 164 G C 0.135 174.975 174.900 -0.101 0.000 0.998 164 G CA -0.180 44.834 45.100 -0.143 0.000 0.656 164 G HN 0.347 nan 8.290 nan 0.000 0.490 165 I N 3.556 124.062 120.570 -0.107 0.000 2.224 165 I HA 0.230 4.400 4.170 -0.001 0.000 0.293 165 I C 1.862 177.942 176.117 -0.061 0.000 1.155 165 I CA 0.600 61.855 61.300 -0.075 0.000 1.297 165 I CB 0.647 38.603 38.000 -0.073 0.000 1.487 165 I HN 0.269 nan 8.210 nan 0.000 0.564 166 T N -1.000 113.530 114.554 -0.041 0.000 3.057 166 T HA -0.014 4.335 4.350 -0.001 0.000 0.254 166 T C 0.788 175.488 174.700 -0.001 0.000 1.094 166 T CA 0.085 62.174 62.100 -0.017 0.000 1.088 166 T CB 0.070 68.930 68.868 -0.014 0.000 0.934 166 T HN 0.338 nan 8.240 nan 0.000 0.497 167 D N 2.085 122.478 120.400 -0.012 0.000 2.500 167 D HA 0.352 4.991 4.640 -0.001 0.000 0.219 167 D C -1.038 175.244 176.300 -0.030 0.000 1.137 167 D CA -0.349 53.649 54.000 -0.003 0.000 0.946 167 D CB 0.554 41.354 40.800 0.000 0.000 1.022 167 D HN 0.130 nan 8.370 nan 0.000 0.518 168 V N 3.966 123.864 119.914 -0.026 0.000 2.487 168 V HA 0.374 4.493 4.120 -0.001 0.000 0.298 168 V C 0.166 176.198 176.094 -0.104 0.000 1.028 168 V CA -0.903 61.316 62.300 -0.135 0.000 0.860 168 V CB 2.010 33.721 31.823 -0.187 0.000 0.991 168 V HN 0.213 nan 8.190 nan 0.000 0.427 169 K N 4.175 124.475 120.400 -0.168 0.000 2.206 169 K HA 0.633 4.952 4.320 -0.001 0.000 0.264 169 K C -1.339 175.142 176.600 -0.198 0.000 0.967 169 K CA -0.328 55.931 56.287 -0.046 0.000 0.844 169 K CB 1.717 34.231 32.500 0.024 0.000 1.099 169 K HN 0.454 nan 8.250 nan 0.000 0.441 170 F N 1.746 121.698 119.950 0.004 0.000 2.408 170 F HA 0.277 4.803 4.527 -0.001 0.000 0.344 170 F C 0.120 175.845 175.800 -0.124 0.000 1.112 170 F CA -0.865 57.054 58.000 -0.134 0.000 1.096 170 F CB 1.375 40.268 39.000 -0.179 0.000 1.129 170 F HN 0.057 nan 8.300 nan 0.000 0.486 171 V N 4.932 124.795 119.914 -0.085 0.000 2.357 171 V HA 0.356 4.476 4.120 -0.001 0.000 0.284 171 V C -0.567 175.441 176.094 -0.143 0.000 1.018 171 V CA -0.867 61.433 62.300 -0.000 0.000 0.841 171 V CB 0.987 32.836 31.823 0.044 0.000 0.991 171 V HN 0.463 nan 8.190 nan 0.000 0.437 172 F N 2.719 122.744 119.950 0.125 0.000 2.450 172 F HA 0.749 5.276 4.527 0.001 0.000 0.332 172 F C 0.500 176.342 175.800 0.070 0.000 1.093 172 F CA -0.573 57.487 58.000 0.100 0.000 1.003 172 F CB 1.948 41.003 39.000 0.091 0.000 1.151 172 F HN 0.501 nan 8.300 nan 0.000 0.474 173 A N 3.498 126.441 122.820 0.206 0.000 2.709 173 A HA 0.508 4.828 4.320 -0.001 0.000 0.332 173 A C -0.562 177.092 177.584 0.116 0.000 1.241 173 A CA -0.567 51.546 52.037 0.128 0.000 0.782 173 A CB 0.129 19.171 19.000 0.069 0.000 1.109 173 A HN 0.742 nan 8.150 nan 0.000 0.472 174 E N 0.077 120.346 120.200 0.115 0.000 2.232 174 E HA 0.593 4.942 4.350 -0.001 0.000 0.264 174 E C 0.721 177.318 176.600 -0.005 0.000 0.973 174 E CA -0.375 56.062 56.400 0.063 0.000 0.849 174 E CB 1.593 31.340 29.700 0.080 0.000 1.198 174 E HN 1.277 nan 8.360 nan 0.000 0.407 175 G N 1.475 110.205 108.800 -0.117 0.000 2.147 175 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 175 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 175 G C 0.768 175.549 174.900 -0.197 0.000 1.005 175 G CA 0.127 45.095 45.100 -0.221 0.000 0.713 175 G HN 0.463 nan 8.290 nan 0.000 0.515 176 I N 0.416 120.895 120.570 -0.153 0.000 2.264 176 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 176 I C 2.903 178.960 176.117 -0.100 0.000 1.111 176 I CA 2.083 63.334 61.300 -0.082 0.000 1.382 176 I CB -1.247 36.728 38.000 -0.041 0.000 1.060 176 I HN 0.485 nan 8.210 nan 0.000 0.418 177 A N -0.811 121.870 122.820 -0.231 0.000 2.238 177 A HA -0.090 4.229 4.320 -0.001 0.000 0.208 177 A C 1.335 178.933 177.584 0.023 0.000 1.177 177 A CA 0.270 52.222 52.037 -0.141 0.000 0.804 177 A CB -0.620 18.260 19.000 -0.200 0.000 0.823 177 A HN 0.372 nan 8.150 nan 0.000 0.482 178 Y N 0.413 120.720 120.300 0.012 0.000 2.470 178 Y HA 0.399 4.949 4.550 -0.000 0.000 0.302 178 Y C 1.427 177.331 175.900 0.006 0.000 1.194 178 Y CA -0.340 57.763 58.100 0.006 0.000 1.271 178 Y CB -1.041 37.419 38.460 0.001 0.000 1.092 178 Y HN 0.410 nan 8.280 nan 0.000 0.513 179 G N -0.218 108.677 108.800 0.157 0.000 2.663 179 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.686 179 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.686 179 G C -1.902 173.039 174.900 0.067 0.000 1.246 179 G CA -0.879 44.276 45.100 0.091 0.000 0.795 179 G HN 0.030 nan 8.290 nan 0.000 0.627 180 P HA -0.134 nan 4.420 nan 0.000 0.218 180 P C 1.628 178.949 177.300 0.036 0.000 1.154 180 P CA 2.065 65.187 63.100 0.036 0.000 0.872 180 P CB 0.081 31.798 31.700 0.028 0.000 0.790 181 E N -1.701 118.521 120.200 0.037 0.000 2.077 181 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 181 E C 2.018 178.644 176.600 0.043 0.000 0.989 181 E CA 1.206 57.627 56.400 0.034 0.000 0.800 181 E CB -0.639 29.078 29.700 0.029 0.000 0.746 181 E HN 0.190 nan 8.360 nan 0.000 0.452 182 M N -0.296 119.342 119.600 0.064 0.000 2.236 182 M HA 0.091 4.570 4.480 -0.001 0.000 0.266 182 M C 2.256 178.589 176.300 0.056 0.000 1.070 182 M CA 1.094 56.441 55.300 0.078 0.000 1.137 182 M CB -0.712 31.975 32.600 0.145 0.000 1.378 182 M HN 0.178 nan 8.290 nan 0.000 0.426 183 A N 0.412 123.259 122.820 0.046 0.000 1.902 183 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 183 A C 2.405 180.002 177.584 0.022 0.000 1.181 183 A CA 2.060 54.114 52.037 0.028 0.000 0.623 183 A CB -0.861 18.154 19.000 0.025 0.000 0.818 183 A HN 0.451 nan 8.150 nan 0.000 0.443 184 A N -0.171 122.662 122.820 0.022 0.000 1.877 184 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 184 A C 2.120 179.712 177.584 0.014 0.000 1.186 184 A CA 2.048 54.092 52.037 0.012 0.000 0.620 184 A CB -0.518 18.489 19.000 0.012 0.000 0.822 184 A HN 0.563 nan 8.150 nan 0.000 0.443 185 K N -0.255 120.158 120.400 0.023 0.000 2.044 185 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 185 K C 2.105 178.723 176.600 0.030 0.000 1.049 185 K CA 1.588 57.891 56.287 0.027 0.000 0.927 185 K CB -0.356 32.166 32.500 0.035 0.000 0.713 185 K HN 0.382 nan 8.250 nan 0.000 0.443 186 A N 0.738 123.578 122.820 0.033 0.000 1.873 186 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 186 A C 2.014 179.615 177.584 0.028 0.000 1.186 186 A CA 1.564 53.626 52.037 0.042 0.000 0.616 186 A CB -0.521 18.501 19.000 0.036 0.000 0.823 186 A HN 0.494 nan 8.150 nan 0.000 0.442 187 Q N -0.474 119.329 119.800 0.006 0.000 2.167 187 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 187 Q C 2.404 178.377 176.000 -0.044 0.000 0.970 187 Q CA 1.669 57.458 55.803 -0.024 0.000 0.855 187 Q CB -0.213 28.502 28.738 -0.039 0.000 0.911 187 Q HN 0.723 nan 8.270 nan 0.000 0.438 188 S N 0.472 116.157 115.700 -0.025 0.000 2.377 188 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 188 S C 1.335 175.934 174.600 -0.002 0.000 1.030 188 S CA 1.209 59.392 58.200 -0.028 0.000 0.970 188 S CB -0.060 63.133 63.200 -0.011 0.000 0.830 188 S HN 0.222 nan 8.310 nan 0.000 0.473 189 D N 1.476 121.891 120.400 0.025 0.000 2.149 189 D HA 0.188 4.828 4.640 -0.001 0.000 0.201 189 D C 2.195 178.539 176.300 0.074 0.000 0.972 189 D CA 1.222 55.254 54.000 0.053 0.000 0.835 189 D CB -0.525 40.316 40.800 0.067 0.000 0.966 189 D HN 0.510 nan 8.370 nan 0.000 0.476 190 A N 0.834 123.694 122.820 0.067 0.000 1.929 190 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 190 A C 2.025 179.657 177.584 0.081 0.000 1.176 190 A CA 1.129 53.219 52.037 0.088 0.000 0.628 190 A CB -0.234 18.811 19.000 0.074 0.000 0.816 190 A HN 0.094 nan 8.150 nan 0.000 0.444 191 K N -0.182 120.215 120.400 -0.005 0.000 2.097 191 K HA -0.015 4.304 4.320 -0.001 0.000 0.205 191 K C 2.285 178.946 176.600 0.101 0.000 1.050 191 K CA 1.012 57.277 56.287 -0.037 0.000 0.938 191 K CB -0.293 31.973 32.500 -0.391 0.000 0.718 191 K HN 0.424 nan 8.250 nan 0.000 0.442 192 A N 1.629 124.490 122.820 0.069 0.000 1.902 192 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 192 A C 2.380 180.033 177.584 0.116 0.000 1.181 192 A CA 1.863 53.953 52.037 0.090 0.000 0.623 192 A CB -0.675 18.363 19.000 0.063 0.000 0.818 192 A HN 0.331 nan 8.150 nan 0.000 0.443 193 A N -0.011 122.886 122.820 0.128 0.000 1.877 193 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 193 A C 2.123 179.813 177.584 0.177 0.000 1.186 193 A CA 1.551 53.676 52.037 0.148 0.000 0.620 193 A CB -0.634 18.463 19.000 0.161 0.000 0.822 193 A HN 0.497 nan 8.150 nan 0.000 0.443 194 I N -0.002 120.700 120.570 0.220 0.000 2.163 194 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 194 I C 1.921 178.142 176.117 0.174 0.000 1.085 194 I CA 1.648 63.112 61.300 0.274 0.000 1.347 194 I CB -0.475 37.764 38.000 0.397 0.000 1.044 194 I HN 0.264 nan 8.210 nan 0.000 0.408 195 D N 0.463 120.968 120.400 0.174 0.000 2.117 195 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 195 D C 2.401 178.739 176.300 0.063 0.000 0.987 195 D CA 1.857 55.909 54.000 0.085 0.000 0.829 195 D CB -0.286 40.579 40.800 0.108 0.000 0.961 195 D HN 0.387 nan 8.370 nan 0.000 0.460 196 S N 0.209 115.963 115.700 0.090 0.000 2.382 196 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 196 S C 2.237 176.893 174.600 0.094 0.000 1.027 196 S CA 0.550 58.798 58.200 0.080 0.000 0.991 196 S CB -0.540 62.713 63.200 0.088 0.000 0.823 196 S HN 0.240 nan 8.310 nan 0.000 0.469 197 I N 1.268 121.918 120.570 0.134 0.000 2.286 197 I HA -0.067 4.102 4.170 -0.001 0.000 0.245 197 I C 2.366 178.592 176.117 0.182 0.000 1.104 197 I CA 0.740 62.150 61.300 0.184 0.000 1.397 197 I CB -0.326 37.839 38.000 0.275 0.000 1.072 197 I HN 0.181 nan 8.210 nan 0.000 0.417 198 V N 0.408 120.381 119.914 0.099 0.000 2.594 198 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 198 V C 1.903 177.972 176.094 -0.042 0.000 1.069 198 V CA 2.024 64.319 62.300 -0.008 0.000 1.082 198 V CB -0.585 31.108 31.823 -0.217 0.000 0.680 198 V HN 0.607 nan 8.190 nan 0.000 0.469 199 S N -1.055 114.630 115.700 -0.024 0.000 2.601 199 S HA 0.600 5.069 4.470 -0.001 0.000 0.244 199 S C 0.436 175.041 174.600 0.008 0.000 1.001 199 S CA 0.135 58.313 58.200 -0.037 0.000 0.984 199 S CB 0.310 63.479 63.200 -0.053 0.000 0.842 199 S HN 0.449 nan 8.310 nan 0.000 0.474 200 A N 0.000 122.843 122.820 0.038 0.000 2.254 200 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 200 A CA 0.000 52.063 52.037 0.044 0.000 0.836 200 A CB 0.000 19.043 19.000 0.072 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486