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 2o1m_1_A DATA FIRST_RESID 14 DATA SEQUENCE KVQTITVGTG TQFPNICFID EKGDLTGYDV ELIKELDKRL PHYKFTFKTX DATA SEQUENCE EFSNLLVSLG QHKVDIVAHQ XEKSKEREKK FLFNKVAYNH FPLKITVLQN DATA SEQUENCE NDTIRGIEDL KGKRVITSAT SNGALVLKKW NEDNGRPFEI AYEGQGANET DATA SEQUENCE ANQLKSGRAD ATISTPFAVD FQNKTSTIKE KTVGNVLSNA KVYFXFNKNE DATA SEQUENCE QTLSDDIDKA LQEIIDDGTL KRLSLKWLGD DY 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.570 176.600 -0.050 0.000 0.988 14 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 14 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 15 V N 2.309 122.201 119.914 -0.035 0.000 2.572 15 V HA 0.090 4.212 4.120 0.003 0.000 0.291 15 V C 0.060 176.106 176.094 -0.079 0.000 1.039 15 V CA 0.068 62.335 62.300 -0.055 0.000 1.055 15 V CB 0.923 32.724 31.823 -0.037 0.000 0.969 15 V HN 0.485 nan 8.190 nan 0.000 0.482 16 Q N 2.752 122.485 119.800 -0.112 0.000 2.290 16 Q HA 0.336 4.678 4.340 0.003 0.000 0.259 16 Q C -0.494 175.484 176.000 -0.037 0.000 0.941 16 Q CA -0.502 55.261 55.803 -0.066 0.000 0.912 16 Q CB 1.355 30.057 28.738 -0.059 0.000 1.244 16 Q HN 0.821 nan 8.270 nan 0.000 0.441 17 T N 4.945 119.462 114.554 -0.061 0.000 2.794 17 T HA 0.344 4.696 4.350 0.003 0.000 0.296 17 T C -0.172 174.446 174.700 -0.136 0.000 0.949 17 T CA -0.269 61.769 62.100 -0.103 0.000 1.101 17 T CB 0.281 69.101 68.868 -0.080 0.000 0.905 17 T HN 0.411 nan 8.240 nan 0.000 0.516 18 I N 3.282 123.696 120.570 -0.259 0.000 2.433 18 I HA 0.280 4.451 4.170 0.003 0.000 0.292 18 I C 0.566 176.559 176.117 -0.206 0.000 1.001 18 I CA -0.633 60.496 61.300 -0.286 0.000 1.119 18 I CB 1.666 39.295 38.000 -0.619 0.000 1.289 18 I HN 0.535 nan 8.210 nan 0.000 0.438 19 T N 5.700 120.182 114.554 -0.120 0.000 2.744 19 T HA 0.454 4.805 4.350 0.003 0.000 0.291 19 T C 0.087 174.735 174.700 -0.087 0.000 0.957 19 T CA -0.368 61.675 62.100 -0.094 0.000 1.002 19 T CB 1.318 70.155 68.868 -0.051 0.000 0.919 19 T HN 0.231 nan 8.240 nan 0.000 0.468 20 V N 3.370 123.206 119.914 -0.130 0.000 2.370 20 V HA 0.615 4.737 4.120 0.003 0.000 0.279 20 V C 0.852 176.944 176.094 -0.003 0.000 1.029 20 V CA -0.833 61.400 62.300 -0.113 0.000 0.870 20 V CB 1.487 33.161 31.823 -0.248 0.000 0.984 20 V HN 1.004 nan 8.190 nan 0.000 0.451 21 G N 2.518 111.316 108.800 -0.002 0.000 2.338 21 G HA2 0.580 4.542 3.960 0.003 0.000 0.298 21 G HA3 0.580 4.542 3.960 0.003 0.000 0.298 21 G C -0.335 174.622 174.900 0.095 0.000 1.140 21 G CA -0.060 45.062 45.100 0.036 0.000 0.860 21 G HN 0.732 nan 8.290 nan 0.000 0.470 22 T N 0.206 114.854 114.554 0.156 0.000 2.665 22 T HA 0.736 5.088 4.350 0.003 0.000 0.303 22 T C 0.302 175.146 174.700 0.239 0.000 1.334 22 T CA 0.312 62.552 62.100 0.233 0.000 1.011 22 T CB 1.166 70.176 68.868 0.238 0.000 1.573 22 T HN 0.942 nan 8.240 nan 0.000 0.492 23 G N -0.425 108.580 108.800 0.341 0.000 2.820 23 G HA2 0.546 4.508 3.960 0.003 0.000 0.291 23 G HA3 0.546 4.508 3.960 0.003 0.000 0.291 23 G C 0.505 175.513 174.900 0.181 0.000 1.323 23 G CA 0.253 45.530 45.100 0.295 0.000 1.055 23 G HN 1.050 nan 8.290 nan 0.000 0.520 24 T N -4.049 110.605 114.554 0.166 0.000 3.144 24 T HA 0.243 4.594 4.350 0.003 0.000 0.290 24 T C 0.681 175.479 174.700 0.164 0.000 0.966 24 T CA -0.048 62.123 62.100 0.119 0.000 0.907 24 T CB 0.587 69.497 68.868 0.070 0.000 1.152 24 T HN 0.298 nan 8.240 nan 0.000 0.532 25 Q N 0.636 120.552 119.800 0.194 0.000 2.129 25 Q HA 0.480 4.822 4.340 0.003 0.000 0.274 25 Q C -1.385 174.719 176.000 0.172 0.000 0.854 25 Q CA -0.558 55.341 55.803 0.159 0.000 1.123 25 Q CB 0.197 29.003 28.738 0.114 0.000 1.226 25 Q HN 0.439 nan 8.270 nan 0.000 0.454 26 F N 1.322 121.272 119.950 -0.000 0.000 2.564 26 F HA 0.536 5.065 4.527 0.002 0.000 0.368 26 F C -2.562 173.101 175.800 -0.228 0.000 1.127 26 F CA -3.058 54.889 58.000 -0.088 0.000 1.170 26 F CB 1.058 39.967 39.000 -0.152 0.000 1.397 26 F HN -0.026 nan 8.300 nan 0.000 0.493 27 P HA 0.033 nan 4.420 nan 0.000 0.261 27 P C 0.065 176.918 177.300 -0.746 0.000 1.173 27 P CA 1.157 63.623 63.100 -1.057 0.000 0.760 27 P CB 0.220 30.941 31.700 -1.631 0.000 0.783 28 N N 0.752 118.843 118.700 -1.015 0.000 2.936 28 N HA -0.200 4.541 4.740 0.003 0.000 0.236 28 N C 0.412 175.601 175.510 -0.536 0.000 0.930 28 N CA 0.485 53.304 53.050 -0.385 0.000 0.966 28 N CB -0.731 37.636 38.487 -0.200 0.000 1.090 28 N HN 0.345 nan 8.380 nan 0.000 0.592 29 I N -0.581 119.639 120.570 -0.583 0.000 3.518 29 I HA 0.204 4.375 4.170 0.003 0.000 0.260 29 I C 0.783 176.686 176.117 -0.358 0.000 1.148 29 I CA 1.013 61.922 61.300 -0.652 0.000 1.440 29 I CB 0.023 37.283 38.000 -1.233 0.000 1.485 29 I HN 0.345 nan 8.210 nan 0.000 0.456 30 C N 1.558 120.780 119.300 -0.130 0.000 2.982 30 C HA 0.684 5.145 4.460 0.003 0.000 0.372 30 C C -0.661 174.436 174.990 0.179 0.000 1.061 30 C CA -0.870 58.136 59.018 -0.021 0.000 1.309 30 C CB -0.335 27.401 27.740 -0.008 0.000 1.766 30 C HN 0.331 nan 8.230 nan 0.000 0.504 31 F N 1.021 120.879 119.950 -0.152 0.000 2.779 31 F HA 0.888 5.416 4.527 0.003 0.000 0.316 31 F C -1.622 174.141 175.800 -0.060 0.000 1.164 31 F CA -2.151 55.802 58.000 -0.078 0.000 0.924 31 F CB 0.607 39.550 39.000 -0.095 0.000 1.348 31 F HN 0.283 nan 8.300 nan 0.000 0.467 32 I N 3.072 123.569 120.570 -0.123 0.000 2.321 32 I HA 0.244 4.415 4.170 0.003 0.000 0.291 32 I C -0.452 175.585 176.117 -0.134 0.000 0.998 32 I CA -0.414 60.758 61.300 -0.213 0.000 1.227 32 I CB 0.651 38.626 38.000 -0.043 0.000 1.368 32 I HN 0.721 nan 8.210 nan 0.000 0.466 33 D N 4.943 125.176 120.400 -0.278 0.000 2.433 33 D HA 0.112 4.754 4.640 0.003 0.000 0.255 33 D C 0.761 177.106 176.300 0.076 0.000 1.226 33 D CA -0.426 53.583 54.000 0.016 0.000 1.015 33 D CB 0.806 41.602 40.800 -0.006 0.000 1.091 33 D HN 0.481 nan 8.370 nan 0.000 0.527 34 E N -0.710 119.567 120.200 0.127 0.000 2.118 34 E HA -0.190 4.162 4.350 0.003 0.000 0.195 34 E C 1.653 178.281 176.600 0.046 0.000 0.992 34 E CA 0.887 57.339 56.400 0.087 0.000 0.804 34 E CB -0.003 29.747 29.700 0.084 0.000 0.741 34 E HN 0.319 nan 8.360 nan 0.000 0.458 35 K N -0.598 119.821 120.400 0.032 0.000 2.209 35 K HA -0.091 4.231 4.320 0.003 0.000 0.204 35 K C 1.464 178.062 176.600 -0.002 0.000 1.048 35 K CA 1.103 57.397 56.287 0.012 0.000 0.940 35 K CB -0.011 32.492 32.500 0.005 0.000 0.729 35 K HN 0.360 nan 8.250 nan 0.000 0.451 36 G N 2.492 111.284 108.800 -0.014 0.000 2.138 36 G HA2 -0.184 3.777 3.960 0.003 0.000 0.193 36 G HA3 -0.184 3.777 3.960 0.003 0.000 0.193 36 G C -0.792 174.073 174.900 -0.059 0.000 0.998 36 G CA 0.162 45.247 45.100 -0.025 0.000 0.668 36 G HN 0.472 nan 8.290 nan 0.000 0.516 37 D N -0.600 119.741 120.400 -0.098 0.000 2.433 37 D HA 0.618 5.259 4.640 0.003 0.000 0.236 37 D C 0.008 176.163 176.300 -0.242 0.000 1.026 37 D CA -1.226 52.690 54.000 -0.139 0.000 0.884 37 D CB 1.486 42.219 40.800 -0.111 0.000 1.384 37 D HN 0.314 nan 8.370 nan 0.000 0.477 38 L N 1.197 122.259 121.223 -0.269 0.000 2.418 38 L HA 0.467 4.809 4.340 0.003 0.000 0.274 38 L C 0.037 176.647 176.870 -0.433 0.000 1.135 38 L CA 1.129 55.748 54.840 -0.368 0.000 0.870 38 L CB 0.161 41.982 42.059 -0.397 0.000 1.154 38 L HN 0.733 nan 8.230 nan 0.000 0.462 39 T N 2.796 117.014 114.554 -0.561 0.000 2.626 39 T HA 0.841 5.193 4.350 0.003 0.000 0.299 39 T C -0.573 173.728 174.700 -0.665 0.000 1.181 39 T CA -0.071 61.709 62.100 -0.533 0.000 1.053 39 T CB 0.767 69.430 68.868 -0.341 0.000 1.566 39 T HN 1.391 nan 8.240 nan 0.000 0.486 40 G N -0.301 107.884 108.800 -1.026 0.000 2.497 40 G HA2 0.004 3.966 3.960 0.003 0.000 0.686 40 G HA3 0.004 3.966 3.960 0.003 0.000 0.686 40 G C -0.191 173.855 174.900 -1.424 0.000 1.288 40 G CA 0.317 44.626 45.100 -1.317 0.000 0.899 40 G HN 1.019 nan 8.290 nan 0.000 0.608 41 Y N 0.627 120.067 120.300 -1.433 0.000 2.069 41 Y HA -0.180 4.372 4.550 0.003 0.000 0.278 41 Y C 2.534 178.163 175.900 -0.453 0.000 1.175 41 Y CA 3.136 60.725 58.100 -0.852 0.000 1.134 41 Y CB -0.233 37.913 38.460 -0.522 0.000 0.965 41 Y HN 0.622 nan 8.280 nan 0.000 0.498 42 D N -0.828 119.349 120.400 -0.371 0.000 2.097 42 D HA -0.174 4.468 4.640 0.003 0.000 0.195 42 D C 2.398 178.553 176.300 -0.242 0.000 0.989 42 D CA 1.758 55.592 54.000 -0.277 0.000 0.827 42 D CB -0.470 40.276 40.800 -0.088 0.000 0.966 42 D HN 0.283 nan 8.370 nan 0.000 0.456 43 V N 1.184 120.943 119.914 -0.258 0.000 2.295 43 V HA -0.179 3.942 4.120 0.003 0.000 0.246 43 V C 2.245 178.233 176.094 -0.178 0.000 1.049 43 V CA 1.498 63.682 62.300 -0.194 0.000 1.024 43 V CB -0.386 31.217 31.823 -0.366 0.000 0.648 43 V HN 0.143 nan 8.190 nan 0.000 0.447 44 E N -0.091 119.942 120.200 -0.279 0.000 2.150 44 E HA -0.174 4.177 4.350 0.003 0.000 0.193 44 E C 2.046 178.541 176.600 -0.176 0.000 0.985 44 E CA 0.904 57.207 56.400 -0.162 0.000 0.814 44 E CB -0.421 29.245 29.700 -0.056 0.000 0.752 44 E HN 0.476 nan 8.360 nan 0.000 0.466 45 L N 0.813 121.849 121.223 -0.311 0.000 2.056 45 L HA -0.106 4.236 4.340 0.003 0.000 0.207 45 L C 2.020 178.718 176.870 -0.286 0.000 1.078 45 L CA 1.207 55.850 54.840 -0.327 0.000 0.749 45 L CB -0.398 41.347 42.059 -0.523 0.000 0.901 45 L HN 0.007 nan 8.230 nan 0.000 0.433 46 I N -0.064 120.339 120.570 -0.279 0.000 2.226 46 I HA -0.289 3.883 4.170 0.003 0.000 0.245 46 I C 2.433 178.321 176.117 -0.382 0.000 1.100 46 I CA 1.393 62.434 61.300 -0.433 0.000 1.374 46 I CB -1.069 36.774 38.000 -0.261 0.000 1.057 46 I HN 0.376 nan 8.210 nan 0.000 0.413 47 K N 0.170 120.496 120.400 -0.124 0.000 2.097 47 K HA -0.226 4.095 4.320 0.003 0.000 0.206 47 K C 1.994 178.544 176.600 -0.082 0.000 1.049 47 K CA 1.246 57.507 56.287 -0.044 0.000 0.933 47 K CB -0.070 32.450 32.500 0.034 0.000 0.717 47 K HN 0.139 nan 8.250 nan 0.000 0.442 48 E N 1.200 121.335 120.200 -0.110 0.000 2.072 48 E HA -0.152 4.200 4.350 0.003 0.000 0.191 48 E C 1.723 178.260 176.600 -0.105 0.000 0.985 48 E CA 0.982 57.334 56.400 -0.080 0.000 0.801 48 E CB -0.105 29.551 29.700 -0.073 0.000 0.750 48 E HN 0.021 nan 8.360 nan 0.000 0.452 49 L N 1.375 122.468 121.223 -0.216 0.000 2.079 49 L HA -0.162 4.180 4.340 0.003 0.000 0.210 49 L C 2.156 178.961 176.870 -0.108 0.000 1.081 49 L CA 1.950 56.648 54.840 -0.237 0.000 0.752 49 L CB -0.931 40.815 42.059 -0.521 0.000 0.896 49 L HN 0.263 nan 8.230 nan 0.000 0.433 50 D N 0.006 120.323 120.400 -0.139 0.000 2.104 50 D HA -0.216 4.425 4.640 0.003 0.000 0.194 50 D C 2.076 178.455 176.300 0.132 0.000 0.994 50 D CA 1.255 55.376 54.000 0.200 0.000 0.830 50 D CB 0.182 41.099 40.800 0.194 0.000 0.959 50 D HN 0.297 nan 8.370 nan 0.000 0.452 51 K N -0.178 120.252 120.400 0.050 0.000 2.147 51 K HA -0.069 4.252 4.320 0.003 0.000 0.205 51 K C 2.123 178.743 176.600 0.034 0.000 1.049 51 K CA 0.732 57.041 56.287 0.037 0.000 0.936 51 K CB 0.117 32.628 32.500 0.018 0.000 0.722 51 K HN 0.073 nan 8.250 nan 0.000 0.446 52 R N 0.395 120.917 120.500 0.037 0.000 2.275 52 R HA 0.098 4.439 4.340 0.003 0.000 0.199 52 R C 0.407 176.746 176.300 0.066 0.000 0.989 52 R CA 0.506 56.629 56.100 0.039 0.000 1.016 52 R CB 0.064 30.383 30.300 0.030 0.000 0.918 52 R HN 0.158 nan 8.270 nan 0.000 0.473 53 L N 2.871 124.165 121.223 0.119 0.000 2.408 53 L HA 0.270 4.611 4.340 0.003 0.000 0.257 53 L C -1.482 175.436 176.870 0.080 0.000 1.053 53 L CA -1.547 53.394 54.840 0.168 0.000 0.922 53 L CB 1.985 44.277 42.059 0.388 0.000 1.261 53 L HN -0.187 nan 8.230 nan 0.000 0.458 54 P HA -0.200 nan 4.420 nan 0.000 0.219 54 P C 0.859 178.010 177.300 -0.248 0.000 1.146 54 P CA 1.369 64.348 63.100 -0.201 0.000 0.808 54 P CB 0.168 31.673 31.700 -0.325 0.000 0.779 55 H N -2.338 116.664 119.070 -0.114 0.000 2.547 55 H HA 0.161 4.718 4.556 0.003 0.000 0.266 55 H C 0.190 175.246 175.328 -0.453 0.000 0.988 55 H CA 0.294 56.165 56.048 -0.294 0.000 1.147 55 H CB -0.359 29.160 29.762 -0.405 0.000 1.365 55 H HN 0.237 nan 8.280 nan 0.000 0.589 56 Y N 0.204 120.486 120.300 -0.030 0.000 2.570 56 Y HA 0.375 4.927 4.550 0.002 0.000 0.345 56 Y C 0.274 176.043 175.900 -0.219 0.000 1.014 56 Y CA -1.170 56.811 58.100 -0.199 0.000 1.063 56 Y CB 2.029 40.273 38.460 -0.360 0.000 1.272 56 Y HN -0.247 nan 8.280 nan 0.000 0.477 57 K N 2.463 122.774 120.400 -0.149 0.000 2.578 57 K HA 0.469 4.790 4.320 0.003 0.000 0.250 57 K C -2.101 174.326 176.600 -0.288 0.000 0.955 57 K CA -0.406 55.809 56.287 -0.120 0.000 0.825 57 K CB 0.669 33.129 32.500 -0.065 0.000 1.151 57 K HN 0.537 nan 8.250 nan 0.000 0.432 58 F N 2.671 122.550 119.950 -0.118 0.000 2.411 58 F HA 0.239 4.768 4.527 0.002 0.000 0.355 58 F C 0.962 176.546 175.800 -0.359 0.000 1.117 58 F CA -0.097 57.738 58.000 -0.275 0.000 1.139 58 F CB 1.681 40.462 39.000 -0.366 0.000 1.120 58 F HN 0.434 nan 8.300 nan 0.000 0.493 59 T N -0.083 114.327 114.554 -0.240 0.000 2.942 59 T HA 0.733 5.085 4.350 0.003 0.000 0.289 59 T C -0.800 173.666 174.700 -0.390 0.000 1.044 59 T CA -0.776 61.196 62.100 -0.212 0.000 1.023 59 T CB 1.432 70.258 68.868 -0.069 0.000 1.123 59 T HN 0.184 nan 8.240 nan 0.000 0.512 60 F N 0.311 120.274 119.950 0.021 0.000 2.507 60 F HA 0.717 5.245 4.527 0.002 0.000 0.327 60 F C 0.506 176.309 175.800 0.005 0.000 1.068 60 F CA -0.973 57.033 58.000 0.010 0.000 0.965 60 F CB 2.119 41.117 39.000 -0.003 0.000 1.192 60 F HN 0.595 nan 8.300 nan 0.000 0.476 61 K N 1.632 122.154 120.400 0.204 0.000 2.668 61 K HA 0.360 4.681 4.320 0.003 0.000 0.246 61 K C -0.801 175.868 176.600 0.114 0.000 0.976 61 K CA -0.423 55.932 56.287 0.113 0.000 0.902 61 K CB 1.205 33.739 32.500 0.056 0.000 1.172 61 K HN 0.836 nan 8.250 nan 0.000 0.452 65 F N 3.051 122.940 119.950 -0.101 0.000 2.154 65 F HA -0.165 4.364 4.527 0.002 0.000 0.301 65 F C 1.726 177.425 175.800 -0.168 0.000 1.087 65 F CA 2.397 60.258 58.000 -0.232 0.000 1.274 65 F CB 0.074 38.891 39.000 -0.306 0.000 1.009 65 F HN 0.457 nan 8.300 nan 0.000 0.485 66 S N -0.596 115.031 115.700 -0.122 0.000 2.547 66 S HA -0.095 4.376 4.470 0.003 0.000 0.235 66 S C 1.306 175.782 174.600 -0.207 0.000 0.980 66 S CA 0.920 59.016 58.200 -0.173 0.000 0.941 66 S CB -0.549 62.652 63.200 0.002 0.000 0.763 66 S HN 0.537 nan 8.310 nan 0.000 0.532 67 N N 0.484 119.061 118.700 -0.205 0.000 2.197 67 N HA 0.339 5.081 4.740 0.003 0.000 0.201 67 N C 1.234 176.635 175.510 -0.181 0.000 1.148 67 N CA 0.032 52.994 53.050 -0.146 0.000 0.883 67 N CB 0.028 38.470 38.487 -0.075 0.000 1.012 67 N HN 0.339 nan 8.380 nan 0.000 0.507 68 L N 0.837 121.883 121.223 -0.295 0.000 1.970 68 L HA -0.133 4.208 4.340 0.003 0.000 0.212 68 L C 2.150 178.851 176.870 -0.281 0.000 1.071 68 L CA 1.369 56.035 54.840 -0.289 0.000 0.751 68 L CB -0.449 41.364 42.059 -0.409 0.000 0.889 68 L HN 0.110 nan 8.230 nan 0.000 0.432 69 L N -1.223 119.795 121.223 -0.342 0.000 2.093 69 L HA -0.158 4.183 4.340 0.003 0.000 0.208 69 L C 2.503 179.359 176.870 -0.024 0.000 1.085 69 L CA 0.623 55.287 54.840 -0.294 0.000 0.755 69 L CB -0.482 41.428 42.059 -0.249 0.000 0.904 69 L HN 0.097 nan 8.230 nan 0.000 0.435 70 V N -0.900 118.995 119.914 -0.031 0.000 2.358 70 V HA -0.275 3.846 4.120 0.003 0.000 0.246 70 V C 2.715 178.826 176.094 0.028 0.000 1.047 70 V CA 1.986 64.302 62.300 0.027 0.000 1.035 70 V CB -0.180 31.638 31.823 -0.009 0.000 0.658 70 V HN 0.442 nan 8.190 nan 0.000 0.452 71 S N -0.294 115.394 115.700 -0.020 0.000 2.368 71 S HA -0.175 4.297 4.470 0.003 0.000 0.225 71 S C 1.946 176.557 174.600 0.019 0.000 1.030 71 S CA 1.807 60.003 58.200 -0.007 0.000 0.999 71 S CB -0.302 62.877 63.200 -0.035 0.000 0.844 71 S HN 0.414 nan 8.310 nan 0.000 0.459 72 L N 1.732 122.942 121.223 -0.021 0.000 2.046 72 L HA 0.145 4.486 4.340 0.003 0.000 0.208 72 L C 2.352 179.315 176.870 0.156 0.000 1.077 72 L CA 2.236 57.072 54.840 -0.006 0.000 0.747 72 L CB -1.369 40.547 42.059 -0.239 0.000 0.896 72 L HN 0.377 nan 8.230 nan 0.000 0.432 73 G N -1.502 107.475 108.800 0.296 0.000 2.422 73 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 73 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 73 G C 1.408 176.365 174.900 0.095 0.000 1.146 73 G CA 0.605 45.846 45.100 0.235 0.000 0.769 73 G HN 0.558 nan 8.290 nan 0.000 0.547 74 Q N -0.892 118.966 119.800 0.096 0.000 2.444 74 Q HA 0.057 4.399 4.340 0.003 0.000 0.206 74 Q C 0.593 176.691 176.000 0.163 0.000 0.948 74 Q CA 0.026 55.883 55.803 0.090 0.000 0.946 74 Q CB 0.116 28.890 28.738 0.060 0.000 1.027 74 Q HN 0.557 nan 8.270 nan 0.000 0.513 75 H N -0.526 118.567 119.070 0.039 0.000 2.936 75 H HA -0.132 4.426 4.556 0.003 0.000 0.276 75 H C 0.645 175.978 175.328 0.008 0.000 1.216 75 H CA 0.813 56.877 56.048 0.027 0.000 1.132 75 H CB -0.614 29.163 29.762 0.023 0.000 1.303 75 H HN 0.165 nan 8.280 nan 0.000 0.370 76 K N -0.184 120.295 120.400 0.131 0.000 2.288 76 K HA 0.091 4.413 4.320 0.003 0.000 0.201 76 K C 1.211 177.838 176.600 0.045 0.000 1.048 76 K CA 1.251 57.570 56.287 0.054 0.000 0.956 76 K CB 0.338 32.856 32.500 0.031 0.000 0.746 76 K HN 0.346 nan 8.250 nan 0.000 0.461 77 V N -2.138 117.821 119.914 0.074 0.000 3.040 77 V HA 0.385 4.507 4.120 0.003 0.000 0.312 77 V C 0.082 176.241 176.094 0.108 0.000 1.115 77 V CA -0.898 61.427 62.300 0.042 0.000 0.998 77 V CB 2.254 34.071 31.823 -0.011 0.000 1.042 77 V HN -0.179 nan 8.190 nan 0.000 0.433 78 D N 0.835 121.275 120.400 0.068 0.000 2.338 78 D HA 0.339 4.980 4.640 0.003 0.000 0.208 78 D C 0.261 176.556 176.300 -0.008 0.000 0.997 78 D CA 1.131 55.200 54.000 0.116 0.000 0.880 78 D CB 1.683 42.550 40.800 0.112 0.000 0.980 78 D HN 0.619 nan 8.370 nan 0.000 0.509 79 I N 0.428 120.916 120.570 -0.137 0.000 2.802 79 I HA 0.279 4.450 4.170 0.003 0.000 0.298 79 I C -1.801 174.148 176.117 -0.280 0.000 1.176 79 I CA -0.797 60.271 61.300 -0.386 0.000 1.025 79 I CB 2.672 40.366 38.000 -0.510 0.000 1.243 79 I HN -0.410 nan 8.210 nan 0.000 0.424 80 V N 5.827 125.552 119.914 -0.315 0.000 2.495 80 V HA 0.777 4.898 4.120 0.003 0.000 0.298 80 V C -0.131 175.979 176.094 0.027 0.000 1.031 80 V CA -0.425 61.790 62.300 -0.143 0.000 0.871 80 V CB 1.565 33.260 31.823 -0.213 0.000 0.988 80 V HN 0.791 nan 8.190 nan 0.000 0.432 81 A N 3.571 126.483 122.820 0.152 0.000 2.409 81 A HA 0.685 5.007 4.320 0.003 0.000 0.300 81 A C -0.408 177.366 177.584 0.317 0.000 1.273 81 A CA -0.223 51.990 52.037 0.294 0.000 0.774 81 A CB 0.183 19.355 19.000 0.287 0.000 1.144 81 A HN 0.937 nan 8.150 nan 0.000 0.472 82 H N 3.246 122.450 119.070 0.222 0.000 3.229 82 H HA 0.110 4.667 4.556 0.002 0.000 0.211 82 H C -0.348 175.166 175.328 0.310 0.000 1.364 82 H CA 0.021 56.248 56.048 0.298 0.000 1.270 82 H CB -0.068 29.893 29.762 0.332 0.000 2.309 82 H HN 0.900 nan 8.280 nan 0.000 0.520 86 K N 0.816 121.181 120.400 -0.059 0.000 2.168 86 K HA 0.582 4.903 4.320 0.003 0.000 0.258 86 K C -0.336 176.194 176.600 -0.117 0.000 1.010 86 K CA -0.046 55.995 56.287 -0.409 0.000 0.929 86 K CB 0.956 33.038 32.500 -0.696 0.000 0.998 86 K HN 0.531 nan 8.250 nan 0.000 0.479 87 S N -0.465 115.188 115.700 -0.078 0.000 2.587 87 S HA 0.183 4.655 4.470 0.003 0.000 0.269 87 S C 0.368 174.981 174.600 0.022 0.000 1.154 87 S CA -1.023 57.184 58.200 0.012 0.000 0.824 87 S CB 1.581 64.832 63.200 0.086 0.000 1.118 87 S HN 0.722 nan 8.310 nan 0.000 0.462 88 K N 0.882 121.296 120.400 0.023 0.000 2.026 88 K HA -0.122 4.200 4.320 0.003 0.000 0.208 88 K C 1.613 178.247 176.600 0.057 0.000 1.048 88 K CA 2.055 58.357 56.287 0.026 0.000 0.929 88 K CB -0.401 32.109 32.500 0.017 0.000 0.713 88 K HN 0.760 nan 8.250 nan 0.000 0.439 89 E N 0.159 120.401 120.200 0.071 0.000 2.038 89 E HA -0.204 4.147 4.350 0.003 0.000 0.195 89 E C 2.235 178.914 176.600 0.131 0.000 1.000 89 E CA 1.340 57.787 56.400 0.079 0.000 0.803 89 E CB -0.083 29.665 29.700 0.080 0.000 0.750 89 E HN 0.275 nan 8.360 nan 0.000 0.448 90 R N 0.943 121.581 120.500 0.230 0.000 2.091 90 R HA -0.146 4.196 4.340 0.003 0.000 0.238 90 R C 2.187 178.768 176.300 0.468 0.000 1.136 90 R CA 1.362 57.717 56.100 0.425 0.000 0.959 90 R CB -0.193 30.434 30.300 0.545 0.000 0.856 90 R HN 0.271 nan 8.270 nan 0.000 0.437 91 E N 0.461 120.892 120.200 0.386 0.000 2.268 91 E HA -0.154 4.198 4.350 0.003 0.000 0.195 91 E C 1.654 178.350 176.600 0.159 0.000 0.995 91 E CA 0.833 57.438 56.400 0.341 0.000 0.836 91 E CB 0.108 29.892 29.700 0.139 0.000 0.763 91 E HN 0.350 nan 8.360 nan 0.000 0.491 92 K N 0.687 121.134 120.400 0.078 0.000 2.167 92 K HA -0.036 4.286 4.320 0.003 0.000 0.203 92 K C 1.785 178.329 176.600 -0.094 0.000 1.052 92 K CA 0.805 57.089 56.287 -0.004 0.000 0.956 92 K CB 0.142 32.632 32.500 -0.016 0.000 0.735 92 K HN -0.044 nan 8.250 nan 0.000 0.451 93 K N -0.634 119.645 120.400 -0.200 0.000 2.354 93 K HA 0.145 4.467 4.320 0.003 0.000 0.194 93 K C -0.057 176.032 176.600 -0.852 0.000 1.045 93 K CA 0.298 56.237 56.287 -0.580 0.000 1.026 93 K CB 0.468 32.448 32.500 -0.867 0.000 0.866 93 K HN -0.082 nan 8.250 nan 0.000 0.530 94 F N 0.089 120.041 119.950 0.004 0.000 2.706 94 F HA 0.457 4.986 4.527 0.002 0.000 0.328 94 F C -0.351 175.434 175.800 -0.025 0.000 1.123 94 F CA -1.264 56.699 58.000 -0.063 0.000 0.978 94 F CB 0.914 39.799 39.000 -0.191 0.000 1.404 94 F HN -0.356 nan 8.300 nan 0.000 0.497 95 L N 0.844 122.173 121.223 0.177 0.000 2.334 95 L HA 0.589 4.930 4.340 0.003 0.000 0.273 95 L C -1.433 175.493 176.870 0.093 0.000 1.013 95 L CA -0.621 54.319 54.840 0.167 0.000 0.816 95 L CB 1.673 43.812 42.059 0.132 0.000 1.278 95 L HN 0.401 nan 8.230 nan 0.000 0.431 96 F N 0.958 121.033 119.950 0.207 0.000 2.520 96 F HA 0.344 4.873 4.527 0.003 0.000 0.322 96 F C 0.467 176.395 175.800 0.212 0.000 1.103 96 F CA -0.951 57.183 58.000 0.224 0.000 0.926 96 F CB 1.631 40.582 39.000 -0.083 0.000 1.154 96 F HN 0.534 nan 8.300 nan 0.000 0.453 97 N N 2.578 121.632 118.700 0.591 0.000 2.354 97 N HA 0.082 4.824 4.740 0.003 0.000 0.246 97 N C 0.179 175.937 175.510 0.413 0.000 1.285 97 N CA -0.268 53.030 53.050 0.413 0.000 0.925 97 N CB 0.957 39.780 38.487 0.560 0.000 1.174 97 N HN 0.675 nan 8.380 nan 0.000 0.478 98 K N -0.478 120.103 120.400 0.301 0.000 2.167 98 K HA 0.091 4.412 4.320 0.003 0.000 0.203 98 K C -0.026 176.810 176.600 0.393 0.000 1.052 98 K CA 0.549 57.009 56.287 0.288 0.000 0.956 98 K CB 0.170 32.774 32.500 0.173 0.000 0.735 98 K HN 0.307 nan 8.250 nan 0.000 0.451 99 V N 2.613 122.738 119.914 0.352 0.000 2.353 99 V HA 0.214 4.336 4.120 0.003 0.000 0.264 99 V C 0.016 176.202 176.094 0.152 0.000 1.049 99 V CA -0.923 61.527 62.300 0.251 0.000 0.896 99 V CB 0.484 32.432 31.823 0.208 0.000 1.025 99 V HN 0.178 nan 8.190 nan 0.000 0.475 100 A N 4.792 127.521 122.820 -0.152 0.000 2.511 100 A HA 0.327 4.648 4.320 0.003 0.000 0.242 100 A C 0.373 177.825 177.584 -0.219 0.000 1.069 100 A CA 0.042 51.679 52.037 -0.666 0.000 0.763 100 A CB -0.149 18.320 19.000 -0.885 0.000 1.001 100 A HN 1.080 nan 8.150 nan 0.000 0.498 101 Y N 0.982 121.112 120.300 -0.283 0.000 2.485 101 Y HA 0.510 5.061 4.550 0.003 0.000 0.260 101 Y C 0.175 176.092 175.900 0.029 0.000 1.173 101 Y CA -0.376 57.661 58.100 -0.104 0.000 1.252 101 Y CB 0.078 38.435 38.460 -0.172 0.000 1.123 101 Y HN 0.648 nan 8.280 nan 0.000 0.524 102 N N -0.668 117.871 118.700 -0.268 0.000 3.348 102 N HA 0.240 4.982 4.740 0.003 0.000 0.233 102 N C -2.319 173.094 175.510 -0.162 0.000 1.440 102 N CA -0.700 52.303 53.050 -0.078 0.000 0.887 102 N CB 0.940 39.394 38.487 -0.054 0.000 1.410 102 N HN 0.211 nan 8.380 nan 0.000 0.502 103 H N -0.250 118.854 119.070 0.057 0.000 2.679 103 H HA 0.551 5.109 4.556 0.003 0.000 0.367 103 H C -1.142 174.314 175.328 0.214 0.000 1.162 103 H CA -0.321 55.769 56.048 0.069 0.000 1.181 103 H CB 1.260 31.025 29.762 0.005 0.000 1.693 103 H HN 0.352 nan 8.280 nan 0.000 0.538 104 F N 4.716 124.740 119.950 0.123 0.000 2.371 104 F HA 0.311 4.840 4.527 0.003 0.000 0.343 104 F C -2.458 173.353 175.800 0.017 0.000 1.150 104 F CA -2.519 55.563 58.000 0.137 0.000 1.220 104 F CB 0.835 39.912 39.000 0.129 0.000 1.475 104 F HN 0.298 nan 8.300 nan 0.000 0.521 105 P HA 0.129 nan 4.420 nan 0.000 0.271 105 P C -0.917 176.205 177.300 -0.296 0.000 1.220 105 P CA 0.164 63.090 63.100 -0.290 0.000 0.768 105 P CB 1.539 32.954 31.700 -0.475 0.000 0.848 106 L N 4.029 125.161 121.223 -0.151 0.000 2.341 106 L HA 0.533 4.875 4.340 0.003 0.000 0.278 106 L C 0.614 177.405 176.870 -0.133 0.000 1.005 106 L CA -0.586 54.178 54.840 -0.126 0.000 0.818 106 L CB 1.936 43.986 42.059 -0.015 0.000 1.259 106 L HN 0.304 nan 8.230 nan 0.000 0.418 107 K N 2.915 123.225 120.400 -0.150 0.000 2.477 107 K HA 0.522 4.843 4.320 0.003 0.000 0.255 107 K C -1.057 175.450 176.600 -0.154 0.000 0.952 107 K CA -1.051 55.146 56.287 -0.150 0.000 0.826 107 K CB 2.808 35.217 32.500 -0.152 0.000 1.331 107 K HN 0.284 nan 8.250 nan 0.000 0.437 108 I N 2.060 122.525 120.570 -0.175 0.000 2.710 108 I HA 0.010 4.181 4.170 0.003 0.000 0.286 108 I C 0.287 176.309 176.117 -0.158 0.000 1.181 108 I CA 0.861 62.046 61.300 -0.193 0.000 1.430 108 I CB 0.298 38.159 38.000 -0.232 0.000 1.367 108 I HN 0.572 nan 8.210 nan 0.000 0.577 109 T N 6.159 120.624 114.554 -0.149 0.000 2.861 109 T HA 0.652 5.004 4.350 0.003 0.000 0.287 109 T C -0.173 174.459 174.700 -0.113 0.000 1.003 109 T CA -0.513 61.514 62.100 -0.121 0.000 0.977 109 T CB 2.143 70.945 68.868 -0.109 0.000 0.996 109 T HN 0.500 nan 8.240 nan 0.000 0.448 110 V N 0.865 120.722 119.914 -0.095 0.000 3.156 110 V HA 0.807 4.929 4.120 0.003 0.000 0.310 110 V C -0.598 175.457 176.094 -0.065 0.000 1.234 110 V CA -1.427 60.822 62.300 -0.085 0.000 1.065 110 V CB 1.444 33.215 31.823 -0.087 0.000 1.088 110 V HN 0.677 nan 8.190 nan 0.000 0.451 111 L N 1.427 122.615 121.223 -0.057 0.000 2.490 111 L HA 0.237 4.578 4.340 0.003 0.000 0.274 111 L C 1.887 178.730 176.870 -0.044 0.000 1.201 111 L CA 1.068 55.880 54.840 -0.046 0.000 0.869 111 L CB 0.458 42.493 42.059 -0.040 0.000 1.123 111 L HN 1.028 nan 8.230 nan 0.000 0.484 112 Q N 2.902 122.679 119.800 -0.039 0.000 2.112 112 Q HA -0.247 4.094 4.340 0.003 0.000 0.206 112 Q C 1.162 177.141 176.000 -0.035 0.000 0.987 112 Q CA 2.182 57.962 55.803 -0.037 0.000 0.858 112 Q CB -0.100 28.618 28.738 -0.033 0.000 0.905 112 Q HN 0.903 nan 8.270 nan 0.000 0.420 113 N N 0.022 118.703 118.700 -0.032 0.000 2.398 113 N HA -0.097 4.644 4.740 0.003 0.000 0.188 113 N C -0.341 175.151 175.510 -0.031 0.000 1.122 113 N CA 0.143 53.176 53.050 -0.029 0.000 0.866 113 N CB -0.258 38.214 38.487 -0.025 0.000 0.970 113 N HN 0.077 nan 8.380 nan 0.000 0.462 114 N N 1.489 120.167 118.700 -0.036 0.000 2.411 114 N HA 0.040 4.781 4.740 0.003 0.000 0.259 114 N C -0.809 174.677 175.510 -0.040 0.000 1.103 114 N CA 0.029 53.056 53.050 -0.038 0.000 0.954 114 N CB 0.806 39.265 38.487 -0.046 0.000 1.085 114 N HN 0.025 nan 8.380 nan 0.000 0.485 115 D N 1.310 121.689 120.400 -0.035 0.000 2.479 115 D HA 0.020 4.662 4.640 0.003 0.000 0.218 115 D C 1.156 177.436 176.300 -0.033 0.000 1.177 115 D CA 0.281 54.260 54.000 -0.034 0.000 0.830 115 D CB 0.326 41.109 40.800 -0.028 0.000 1.014 115 D HN 0.671 nan 8.370 nan 0.000 0.503 116 T N -2.047 112.486 114.554 -0.035 0.000 3.081 116 T HA 0.183 4.535 4.350 0.003 0.000 0.255 116 T C 0.930 175.607 174.700 -0.038 0.000 1.113 116 T CA 0.119 62.201 62.100 -0.032 0.000 1.082 116 T CB 0.301 69.152 68.868 -0.028 0.000 0.939 116 T HN -0.012 nan 8.240 nan 0.000 0.506 117 I N 1.410 121.949 120.570 -0.052 0.000 2.382 117 I HA 0.454 4.625 4.170 0.003 0.000 0.286 117 I C 0.973 177.048 176.117 -0.071 0.000 1.002 117 I CA -0.976 60.283 61.300 -0.067 0.000 1.135 117 I CB 2.074 40.019 38.000 -0.092 0.000 1.288 117 I HN -0.066 nan 8.210 nan 0.000 0.448 118 R N 3.599 124.060 120.500 -0.065 0.000 2.223 118 R HA 0.373 4.715 4.340 0.003 0.000 0.198 118 R C 0.748 176.997 176.300 -0.085 0.000 0.984 118 R CA -0.030 56.032 56.100 -0.063 0.000 1.018 118 R CB 0.558 30.832 30.300 -0.044 0.000 0.945 118 R HN 0.833 nan 8.270 nan 0.000 0.479 119 G N -0.423 108.312 108.800 -0.110 0.000 2.340 119 G HA2 0.052 4.014 3.960 0.003 0.000 0.299 119 G HA3 0.052 4.014 3.960 0.003 0.000 0.299 119 G C -0.203 174.566 174.900 -0.218 0.000 1.291 119 G CA -0.813 44.194 45.100 -0.155 0.000 0.841 119 G HN 0.024 nan 8.290 nan 0.000 0.500 120 I N -0.019 120.350 120.570 -0.335 0.000 2.530 120 I HA -0.087 4.085 4.170 0.003 0.000 0.257 120 I C 2.116 177.977 176.117 -0.426 0.000 1.179 120 I CA 1.539 62.522 61.300 -0.529 0.000 1.440 120 I CB 0.129 37.583 38.000 -0.911 0.000 1.087 120 I HN 0.578 nan 8.210 nan 0.000 0.440 121 E N 0.387 120.465 120.200 -0.202 0.000 2.358 121 E HA -0.121 4.230 4.350 0.003 0.000 0.195 121 E C 0.670 177.316 176.600 0.076 0.000 1.010 121 E CA 0.576 57.014 56.400 0.064 0.000 0.856 121 E CB -0.097 29.672 29.700 0.116 0.000 0.795 121 E HN 0.410 nan 8.360 nan 0.000 0.504 122 D N -0.406 119.990 120.400 -0.007 0.000 2.460 122 D HA 0.117 4.759 4.640 0.003 0.000 0.229 122 D C 0.186 176.488 176.300 0.003 0.000 1.170 122 D CA 0.125 54.127 54.000 0.004 0.000 0.827 122 D CB 0.194 40.977 40.800 -0.029 0.000 0.973 122 D HN 0.157 nan 8.370 nan 0.000 0.496 123 L N -0.148 121.104 121.223 0.050 0.000 2.910 123 L HA 0.186 4.528 4.340 0.003 0.000 0.252 123 L C 0.672 177.658 176.870 0.193 0.000 1.195 123 L CA -0.474 54.401 54.840 0.057 0.000 1.003 123 L CB 0.164 42.155 42.059 -0.113 0.000 1.328 123 L HN -0.237 nan 8.230 nan 0.000 0.540 124 K N 1.467 121.968 120.400 0.168 0.000 2.430 124 K HA 0.226 4.548 4.320 0.003 0.000 0.280 124 K C 1.190 177.855 176.600 0.108 0.000 1.063 124 K CA 1.085 57.462 56.287 0.151 0.000 1.071 124 K CB 0.066 32.630 32.500 0.106 0.000 0.899 124 K HN 0.277 nan 8.250 nan 0.000 0.473 125 G N 3.027 111.897 108.800 0.116 0.000 2.159 125 G HA2 -0.298 3.664 3.960 0.003 0.000 0.256 125 G HA3 -0.298 3.664 3.960 0.003 0.000 0.256 125 G C -0.170 174.774 174.900 0.074 0.000 0.977 125 G CA 0.576 45.724 45.100 0.079 0.000 0.652 125 G HN 0.573 nan 8.290 nan 0.000 0.531 126 K N -0.604 119.855 120.400 0.098 0.000 2.168 126 K HA 0.657 4.978 4.320 0.003 0.000 0.239 126 K C 0.266 176.902 176.600 0.061 0.000 0.999 126 K CA -0.939 55.377 56.287 0.048 0.000 0.900 126 K CB 1.374 33.871 32.500 -0.004 0.000 1.111 126 K HN 0.154 nan 8.250 nan 0.000 0.452 127 R N 1.158 121.658 120.500 0.000 0.000 2.387 127 R HA 0.325 4.666 4.340 0.003 0.000 0.314 127 R C -1.433 174.818 176.300 -0.082 0.000 0.958 127 R CA -0.500 55.594 56.100 -0.009 0.000 0.846 127 R CB 1.085 31.377 30.300 -0.013 0.000 1.147 127 R HN 0.294 nan 8.270 nan 0.000 0.447 128 V N 6.468 126.321 119.914 -0.102 0.000 2.384 128 V HA 0.362 4.484 4.120 0.003 0.000 0.287 128 V C -0.213 175.791 176.094 -0.149 0.000 1.020 128 V CA -0.886 61.301 62.300 -0.188 0.000 0.850 128 V CB 1.320 32.933 31.823 -0.351 0.000 0.987 128 V HN 0.682 nan 8.190 nan 0.000 0.436 129 I N 4.604 125.094 120.570 -0.134 0.000 2.385 129 I HA 0.771 4.942 4.170 0.003 0.000 0.294 129 I C 0.110 176.167 176.117 -0.100 0.000 0.988 129 I CA 1.000 62.227 61.300 -0.121 0.000 1.265 129 I CB 1.831 39.785 38.000 -0.077 0.000 1.388 129 I HN 0.810 nan 8.210 nan 0.000 0.480 130 T N 3.684 118.186 114.554 -0.087 0.000 2.739 130 T HA 0.388 4.740 4.350 0.003 0.000 0.303 130 T C -1.362 173.395 174.700 0.095 0.000 1.389 130 T CA -0.570 61.526 62.100 -0.007 0.000 1.001 130 T CB 1.244 70.115 68.868 0.006 0.000 1.436 130 T HN 0.610 nan 8.240 nan 0.000 0.500 131 S N 1.089 116.851 115.700 0.103 0.000 2.439 131 S HA 0.542 5.013 4.470 0.003 0.000 0.282 131 S C 1.573 176.276 174.600 0.172 0.000 1.170 131 S CA 0.077 58.345 58.200 0.113 0.000 1.054 131 S CB 0.339 63.553 63.200 0.024 0.000 0.956 131 S HN 0.951 nan 8.310 nan 0.000 0.490 132 A N 4.220 127.152 122.820 0.186 0.000 2.042 132 A HA -0.132 4.189 4.320 0.003 0.000 0.222 132 A C 2.230 179.789 177.584 -0.040 0.000 1.167 132 A CA 2.469 54.492 52.037 -0.022 0.000 0.649 132 A CB -1.290 17.579 19.000 -0.218 0.000 0.809 132 A HN 1.004 nan 8.150 nan 0.000 0.457 133 T N -2.092 112.456 114.554 -0.010 0.000 3.010 133 T HA 0.093 4.444 4.350 0.003 0.000 0.252 133 T C 1.308 175.999 174.700 -0.014 0.000 1.047 133 T CA 0.742 62.832 62.100 -0.017 0.000 1.140 133 T CB -1.094 67.759 68.868 -0.025 0.000 0.885 133 T HN 0.812 nan 8.240 nan 0.000 0.464 134 S N 2.145 117.832 115.700 -0.021 0.000 2.537 134 S HA -0.006 4.465 4.470 0.003 0.000 0.280 134 S C 0.964 175.575 174.600 0.018 0.000 1.335 134 S CA -0.263 57.922 58.200 -0.026 0.000 1.025 134 S CB 0.092 63.289 63.200 -0.005 0.000 0.836 134 S HN 0.402 nan 8.310 nan 0.000 0.523 135 N N 1.934 120.643 118.700 0.014 0.000 2.409 135 N HA 0.004 4.746 4.740 0.003 0.000 0.179 135 N C 1.913 177.469 175.510 0.077 0.000 1.032 135 N CA 1.086 54.163 53.050 0.045 0.000 0.898 135 N CB -0.886 37.620 38.487 0.032 0.000 0.971 135 N HN 0.860 nan 8.380 nan 0.000 0.441 136 G N 0.875 109.724 108.800 0.082 0.000 2.422 136 G HA2 -0.149 3.813 3.960 0.003 0.000 0.218 136 G HA3 -0.149 3.813 3.960 0.003 0.000 0.218 136 G C 1.665 176.620 174.900 0.091 0.000 1.140 136 G CA 0.920 46.070 45.100 0.083 0.000 0.775 136 G HN 0.377 nan 8.290 nan 0.000 0.545 137 A N 0.635 123.519 122.820 0.106 0.000 1.933 137 A HA 0.074 4.396 4.320 0.003 0.000 0.218 137 A C 2.414 180.100 177.584 0.170 0.000 1.175 137 A CA 1.257 53.393 52.037 0.165 0.000 0.628 137 A CB -0.351 18.779 19.000 0.217 0.000 0.814 137 A HN 0.366 nan 8.150 nan 0.000 0.444 138 L N -0.758 120.542 121.223 0.129 0.000 2.072 138 L HA -0.127 4.215 4.340 0.003 0.000 0.205 138 L C 2.516 179.466 176.870 0.133 0.000 1.079 138 L CA 0.867 55.778 54.840 0.119 0.000 0.752 138 L CB -0.671 41.440 42.059 0.088 0.000 0.906 138 L HN 0.224 nan 8.230 nan 0.000 0.436 139 V N 0.414 120.404 119.914 0.128 0.000 2.255 139 V HA -0.322 3.799 4.120 0.003 0.000 0.247 139 V C 2.472 178.685 176.094 0.198 0.000 1.051 139 V CA 1.865 64.250 62.300 0.142 0.000 1.018 139 V CB -0.435 31.452 31.823 0.108 0.000 0.641 139 V HN 0.330 nan 8.190 nan 0.000 0.445 140 L N -0.378 120.960 121.223 0.192 0.000 1.989 140 L HA -0.254 4.088 4.340 0.003 0.000 0.211 140 L C 2.627 179.700 176.870 0.339 0.000 1.071 140 L CA 2.215 57.228 54.840 0.287 0.000 0.749 140 L CB -0.667 41.534 42.059 0.236 0.000 0.890 140 L HN 0.317 nan 8.230 nan 0.000 0.431 141 K N 0.597 121.142 120.400 0.240 0.000 2.032 141 K HA -0.279 4.043 4.320 0.003 0.000 0.209 141 K C 2.262 178.944 176.600 0.137 0.000 1.048 141 K CA 1.869 58.263 56.287 0.178 0.000 0.927 141 K CB -0.057 32.541 32.500 0.163 0.000 0.712 141 K HN 0.095 nan 8.250 nan 0.000 0.441 142 K N -0.508 119.981 120.400 0.148 0.000 2.026 142 K HA -0.212 4.109 4.320 0.003 0.000 0.208 142 K C 2.003 178.673 176.600 0.116 0.000 1.048 142 K CA 1.787 58.139 56.287 0.109 0.000 0.929 142 K CB -0.332 32.236 32.500 0.113 0.000 0.713 142 K HN 0.337 nan 8.250 nan 0.000 0.439 143 W N 1.808 123.135 121.300 0.045 0.000 2.355 143 W HA -0.173 4.489 4.660 0.003 0.000 0.309 143 W C 1.953 178.458 176.519 -0.024 0.000 1.206 143 W CA 1.926 59.297 57.345 0.043 0.000 1.284 143 W CB -0.463 29.063 29.460 0.109 0.000 1.145 143 W HN 0.197 nan 8.180 nan 0.000 0.502 144 N N 0.499 119.346 118.700 0.244 0.000 2.104 144 N HA -0.224 4.517 4.740 0.003 0.000 0.190 144 N C 1.561 176.935 175.510 -0.226 0.000 1.024 144 N CA 2.165 55.120 53.050 -0.159 0.000 0.853 144 N CB -0.395 37.844 38.487 -0.413 0.000 1.008 144 N HN 0.313 nan 8.380 nan 0.000 0.424 145 E N -0.599 119.523 120.200 -0.130 0.000 2.106 145 E HA -0.120 4.232 4.350 0.003 0.000 0.192 145 E C 0.545 177.039 176.600 -0.176 0.000 0.984 145 E CA 1.046 57.371 56.400 -0.125 0.000 0.806 145 E CB 0.021 29.685 29.700 -0.060 0.000 0.750 145 E HN 0.445 nan 8.360 nan 0.000 0.458 146 D N -0.061 120.195 120.400 -0.239 0.000 2.349 146 D HA -0.000 4.641 4.640 0.003 0.000 0.224 146 D C 0.463 176.521 176.300 -0.402 0.000 1.029 146 D CA 0.436 54.266 54.000 -0.283 0.000 0.879 146 D CB 0.086 40.721 40.800 -0.275 0.000 0.906 146 D HN 0.082 nan 8.370 nan 0.000 0.528 147 N N -0.221 118.170 118.700 -0.515 0.000 2.351 147 N HA 0.181 4.923 4.740 0.003 0.000 0.254 147 N C 0.738 176.060 175.510 -0.313 0.000 1.241 147 N CA 0.091 52.816 53.050 -0.542 0.000 0.883 147 N CB 1.784 39.611 38.487 -1.100 0.000 1.202 147 N HN 0.074 nan 8.380 nan 0.000 0.512 148 G N 2.202 110.864 108.800 -0.230 0.000 2.136 148 G HA2 -0.343 3.619 3.960 0.003 0.000 0.242 148 G HA3 -0.343 3.619 3.960 0.003 0.000 0.242 148 G C 0.136 174.948 174.900 -0.146 0.000 0.989 148 G CA -0.069 44.940 45.100 -0.151 0.000 0.682 148 G HN 0.449 nan 8.290 nan 0.000 0.522 149 R N -2.022 118.354 120.500 -0.206 0.000 3.188 149 R HA -0.207 4.135 4.340 0.003 0.000 0.247 149 R C -0.613 175.569 176.300 -0.196 0.000 0.918 149 R CA 0.699 56.655 56.100 -0.240 0.000 0.629 149 R CB -1.307 28.899 30.300 -0.157 0.000 1.087 149 R HN 0.524 nan 8.270 nan 0.000 0.462 150 P HA -0.167 nan 4.420 nan 0.000 0.220 150 P C 0.273 177.622 177.300 0.081 0.000 1.148 150 P CA 1.443 64.545 63.100 0.004 0.000 0.803 150 P CB 0.064 31.852 31.700 0.147 0.000 0.782 151 F N -1.049 118.954 119.950 0.088 0.000 2.618 151 F HA 0.719 5.247 4.527 0.003 0.000 0.332 151 F C -0.158 175.658 175.800 0.027 0.000 1.061 151 F CA -2.324 55.705 58.000 0.048 0.000 0.974 151 F CB 0.699 39.723 39.000 0.040 0.000 1.310 151 F HN -0.318 nan 8.300 nan 0.000 0.491 152 E N 1.637 122.031 120.200 0.324 0.000 2.156 152 E HA 0.452 4.804 4.350 0.003 0.000 0.279 152 E C -1.315 175.405 176.600 0.200 0.000 0.965 152 E CA -0.587 55.918 56.400 0.175 0.000 0.789 152 E CB 1.129 30.879 29.700 0.084 0.000 1.098 152 E HN 0.711 nan 8.360 nan 0.000 0.397 153 I N 3.591 124.223 120.570 0.104 0.000 2.331 153 I HA 0.398 4.569 4.170 0.003 0.000 0.292 153 I C -0.041 175.884 176.117 -0.321 0.000 0.998 153 I CA -0.480 60.787 61.300 -0.056 0.000 1.267 153 I CB 1.487 39.460 38.000 -0.044 0.000 1.386 153 I HN 0.528 nan 8.210 nan 0.000 0.476 154 A N 6.501 129.087 122.820 -0.391 0.000 2.355 154 A HA 0.790 5.112 4.320 0.003 0.000 0.324 154 A C -1.484 175.767 177.584 -0.555 0.000 1.117 154 A CA -0.391 51.415 52.037 -0.385 0.000 0.785 154 A CB 0.877 19.791 19.000 -0.144 0.000 1.254 154 A HN 0.562 nan 8.150 nan 0.000 0.453 155 Y N 0.725 121.041 120.300 0.027 0.000 2.377 155 Y HA 0.433 4.984 4.550 0.003 0.000 0.339 155 Y C 0.733 176.640 175.900 0.012 0.000 1.011 155 Y CA -0.714 57.397 58.100 0.019 0.000 1.093 155 Y CB 1.400 39.872 38.460 0.020 0.000 1.201 155 Y HN 0.818 nan 8.280 nan 0.000 0.455 156 E N 0.307 120.590 120.200 0.137 0.000 2.318 156 E HA 0.658 5.009 4.350 0.003 0.000 0.265 156 E C 0.211 176.860 176.600 0.082 0.000 1.069 156 E CA -0.436 56.011 56.400 0.079 0.000 0.893 156 E CB 1.436 31.163 29.700 0.046 0.000 1.076 156 E HN 0.839 nan 8.360 nan 0.000 0.414 157 G N 0.529 109.363 108.800 0.056 0.000 2.540 157 G HA2 -0.110 3.852 3.960 0.003 0.000 0.163 157 G HA3 -0.110 3.852 3.960 0.003 0.000 0.163 157 G C 0.896 175.815 174.900 0.033 0.000 1.501 157 G CA -0.104 45.024 45.100 0.046 0.000 0.715 157 G HN 0.300 nan 8.290 nan 0.000 1.086 158 Q N 0.904 120.722 119.800 0.031 0.000 1.579 158 Q HA 0.190 4.532 4.340 0.003 0.000 0.490 158 Q C 1.298 177.313 176.000 0.024 0.000 0.970 158 Q CA 1.625 57.443 55.803 0.025 0.000 0.898 158 Q CB -0.805 27.946 28.738 0.023 0.000 0.936 158 Q HN 0.392 nan 8.270 nan 0.000 0.385 159 G N -1.501 107.313 108.800 0.023 0.000 3.105 159 G HA2 0.604 4.565 3.960 0.003 0.000 0.277 159 G HA3 0.604 4.565 3.960 0.003 0.000 0.277 159 G C -1.321 173.594 174.900 0.024 0.000 1.375 159 G CA -0.164 44.950 45.100 0.024 0.000 0.962 159 G HN 0.485 nan 8.290 nan 0.000 0.541 160 A N -1.141 121.695 122.820 0.027 0.000 2.409 160 A HA 0.436 4.758 4.320 0.003 0.000 0.246 160 A C 1.054 178.655 177.584 0.029 0.000 1.099 160 A CA 0.796 52.851 52.037 0.030 0.000 0.789 160 A CB -0.477 18.547 19.000 0.039 0.000 1.053 160 A HN 1.244 nan 8.150 nan 0.000 0.503 161 N N -1.054 117.665 118.700 0.031 0.000 2.815 161 N HA -0.251 4.491 4.740 0.003 0.000 0.247 161 N C 0.992 176.512 175.510 0.016 0.000 1.030 161 N CA 1.025 54.091 53.050 0.027 0.000 0.881 161 N CB -0.772 37.734 38.487 0.030 0.000 1.134 161 N HN 0.879 nan 8.380 nan 0.000 0.582 162 E N 0.700 120.909 120.200 0.015 0.000 2.110 162 E HA -0.156 4.196 4.350 0.003 0.000 0.193 162 E C 1.487 178.088 176.600 0.001 0.000 0.988 162 E CA 1.744 58.150 56.400 0.010 0.000 0.804 162 E CB 0.108 29.816 29.700 0.014 0.000 0.745 162 E HN 0.385 nan 8.360 nan 0.000 0.458 163 T N 0.381 114.934 114.554 -0.002 0.000 2.708 163 T HA -0.125 4.226 4.350 0.003 0.000 0.266 163 T C 1.822 176.512 174.700 -0.016 0.000 1.037 163 T CA 1.298 63.390 62.100 -0.014 0.000 1.146 163 T CB -0.295 68.562 68.868 -0.018 0.000 0.865 163 T HN 0.329 nan 8.240 nan 0.000 0.435 164 A N 2.538 125.354 122.820 -0.008 0.000 1.883 164 A HA -0.176 4.146 4.320 0.003 0.000 0.217 164 A C 2.237 179.815 177.584 -0.010 0.000 1.186 164 A CA 1.616 53.648 52.037 -0.009 0.000 0.624 164 A CB -0.695 18.306 19.000 0.002 0.000 0.822 164 A HN 0.413 nan 8.150 nan 0.000 0.444 165 N N -0.078 118.619 118.700 -0.005 0.000 2.149 165 N HA -0.176 4.565 4.740 0.003 0.000 0.188 165 N C 1.865 177.369 175.510 -0.010 0.000 1.019 165 N CA 1.622 54.669 53.050 -0.005 0.000 0.857 165 N CB -0.457 38.031 38.487 0.001 0.000 0.997 165 N HN 0.678 nan 8.380 nan 0.000 0.426 166 Q N 0.235 120.028 119.800 -0.013 0.000 2.172 166 Q HA 0.065 4.407 4.340 0.003 0.000 0.200 166 Q C 2.198 178.183 176.000 -0.025 0.000 0.964 166 Q CA 0.546 56.338 55.803 -0.018 0.000 0.855 166 Q CB 0.031 28.756 28.738 -0.021 0.000 0.918 166 Q HN 0.363 nan 8.270 nan 0.000 0.444 167 L N 0.623 121.828 121.223 -0.029 0.000 2.056 167 L HA -0.193 4.149 4.340 0.003 0.000 0.207 167 L C 2.540 179.393 176.870 -0.029 0.000 1.078 167 L CA 1.173 55.992 54.840 -0.036 0.000 0.749 167 L CB -0.371 41.664 42.059 -0.040 0.000 0.901 167 L HN 0.161 nan 8.230 nan 0.000 0.433 168 K N 0.308 120.694 120.400 -0.023 0.000 2.026 168 K HA -0.206 4.115 4.320 0.003 0.000 0.208 168 K C 2.319 178.908 176.600 -0.017 0.000 1.048 168 K CA 1.906 58.181 56.287 -0.019 0.000 0.929 168 K CB -0.054 32.437 32.500 -0.015 0.000 0.713 168 K HN 0.334 nan 8.250 nan 0.000 0.439 169 S N -1.383 114.308 115.700 -0.015 0.000 2.428 169 S HA 0.058 4.530 4.470 0.003 0.000 0.230 169 S C 1.517 176.108 174.600 -0.015 0.000 1.014 169 S CA 0.953 59.145 58.200 -0.013 0.000 0.957 169 S CB 0.079 63.273 63.200 -0.010 0.000 0.784 169 S HN 0.629 nan 8.310 nan 0.000 0.499 170 G N 1.398 110.187 108.800 -0.020 0.000 2.195 170 G HA2 -0.285 3.677 3.960 0.003 0.000 0.224 170 G HA3 -0.285 3.677 3.960 0.003 0.000 0.224 170 G C 0.876 175.763 174.900 -0.022 0.000 0.990 170 G CA 0.477 45.564 45.100 -0.022 0.000 0.639 170 G HN 0.558 nan 8.290 nan 0.000 0.514 171 R N 1.504 121.993 120.500 -0.019 0.000 2.117 171 R HA 0.312 4.654 4.340 0.003 0.000 0.243 171 R C 1.294 177.579 176.300 -0.025 0.000 1.143 171 R CA 2.555 58.645 56.100 -0.017 0.000 0.968 171 R CB -0.577 29.715 30.300 -0.013 0.000 0.863 171 R HN 1.332 nan 8.270 nan 0.000 0.444 172 A N -0.347 122.452 122.820 -0.034 0.000 2.342 172 A HA 0.380 4.701 4.320 0.003 0.000 0.323 172 A C -0.292 177.257 177.584 -0.058 0.000 1.125 172 A CA -0.624 51.383 52.037 -0.049 0.000 0.785 172 A CB 1.261 20.228 19.000 -0.056 0.000 1.221 172 A HN 0.322 nan 8.150 nan 0.000 0.463 173 D N 0.688 121.045 120.400 -0.073 0.000 2.240 173 D HA 0.317 4.958 4.640 0.003 0.000 0.206 173 D C 0.760 176.996 176.300 -0.107 0.000 0.963 173 D CA 1.654 55.606 54.000 -0.081 0.000 0.863 173 D CB 0.592 41.343 40.800 -0.082 0.000 0.973 173 D HN 0.731 nan 8.370 nan 0.000 0.501 174 A N -0.542 122.197 122.820 -0.135 0.000 2.536 174 A HA 0.564 4.886 4.320 0.003 0.000 0.293 174 A C -0.737 176.751 177.584 -0.160 0.000 1.119 174 A CA -0.382 51.561 52.037 -0.156 0.000 0.654 174 A CB 1.967 20.841 19.000 -0.210 0.000 1.291 174 A HN -0.043 nan 8.150 nan 0.000 0.439 175 T N -1.002 113.460 114.554 -0.154 0.000 2.647 175 T HA 0.697 5.048 4.350 0.003 0.000 0.295 175 T C -1.646 172.968 174.700 -0.142 0.000 1.126 175 T CA -0.097 61.922 62.100 -0.134 0.000 1.040 175 T CB 1.094 69.907 68.868 -0.092 0.000 1.472 175 T HN 1.326 nan 8.240 nan 0.000 0.500 176 I N 1.692 122.197 120.570 -0.109 0.000 2.498 176 I HA 0.732 4.904 4.170 0.003 0.000 0.290 176 I C -0.737 175.330 176.117 -0.084 0.000 1.032 176 I CA -0.053 61.185 61.300 -0.103 0.000 1.073 176 I CB 1.683 39.638 38.000 -0.076 0.000 1.251 176 I HN 0.636 nan 8.210 nan 0.000 0.426 177 S N 3.937 119.570 115.700 -0.112 0.000 2.656 177 S HA 0.532 5.004 4.470 0.003 0.000 0.273 177 S C -0.995 173.473 174.600 -0.220 0.000 1.168 177 S CA -0.386 57.731 58.200 -0.138 0.000 0.817 177 S CB 2.103 65.225 63.200 -0.130 0.000 1.146 177 S HN 0.684 nan 8.310 nan 0.000 0.475 178 T N 1.736 116.076 114.554 -0.357 0.000 2.929 178 T HA 0.559 4.910 4.350 0.003 0.000 0.284 178 T C -2.019 172.436 174.700 -0.410 0.000 1.014 178 T CA -1.907 59.876 62.100 -0.527 0.000 1.051 178 T CB 1.179 69.415 68.868 -1.052 0.000 1.028 178 T HN 0.355 nan 8.240 nan 0.000 0.485 179 P HA -0.067 nan 4.420 nan 0.000 0.216 179 P C 1.153 178.462 177.300 0.016 0.000 1.150 179 P CA 1.026 64.089 63.100 -0.062 0.000 0.843 179 P CB -0.106 31.612 31.700 0.031 0.000 0.787 180 F N -1.003 118.992 119.950 0.074 0.000 2.325 180 F HA 0.162 4.690 4.527 0.002 0.000 0.299 180 F C 1.948 177.754 175.800 0.009 0.000 1.090 180 F CA 0.645 58.633 58.000 -0.021 0.000 1.392 180 F CB -1.617 37.264 39.000 -0.198 0.000 1.053 180 F HN -0.170 nan 8.300 nan 0.000 0.521 181 A N 0.852 123.487 122.820 -0.309 0.000 1.930 181 A HA 0.042 4.363 4.320 0.003 0.000 0.215 181 A C 2.261 179.862 177.584 0.028 0.000 1.176 181 A CA 1.449 53.431 52.037 -0.092 0.000 0.632 181 A CB -1.217 17.635 19.000 -0.248 0.000 0.819 181 A HN 0.274 nan 8.150 nan 0.000 0.445 182 V N 0.406 120.298 119.914 -0.036 0.000 2.427 182 V HA -0.223 3.898 4.120 0.003 0.000 0.248 182 V C 2.246 178.362 176.094 0.036 0.000 1.051 182 V CA 2.379 64.674 62.300 -0.008 0.000 1.048 182 V CB -0.641 31.155 31.823 -0.046 0.000 0.666 182 V HN 0.702 nan 8.190 nan 0.000 0.456 183 D N -0.525 119.916 120.400 0.068 0.000 2.117 183 D HA -0.221 4.421 4.640 0.003 0.000 0.198 183 D C 1.920 178.275 176.300 0.091 0.000 0.982 183 D CA 1.233 55.276 54.000 0.072 0.000 0.828 183 D CB -0.147 40.710 40.800 0.094 0.000 0.967 183 D HN 0.382 nan 8.370 nan 0.000 0.464 184 F N 0.625 120.583 119.950 0.013 0.000 2.146 184 F HA -0.131 4.398 4.527 0.002 0.000 0.298 184 F C 2.289 178.083 175.800 -0.009 0.000 1.096 184 F CA 1.308 59.305 58.000 -0.005 0.000 1.275 184 F CB -0.337 38.651 39.000 -0.020 0.000 1.008 184 F HN -0.064 nan 8.300 nan 0.000 0.480 185 Q N 1.005 120.894 119.800 0.148 0.000 2.061 185 Q HA -0.261 4.081 4.340 0.003 0.000 0.204 185 Q C 1.693 177.661 176.000 -0.054 0.000 0.984 185 Q CA 2.550 58.385 55.803 0.053 0.000 0.846 185 Q CB -0.849 27.925 28.738 0.059 0.000 0.902 185 Q HN 0.606 nan 8.270 nan 0.000 0.421 186 N N -0.608 118.063 118.700 -0.048 0.000 2.244 186 N HA -0.139 4.603 4.740 0.003 0.000 0.183 186 N C 1.476 176.924 175.510 -0.103 0.000 1.016 186 N CA 0.998 54.011 53.050 -0.063 0.000 0.866 186 N CB -0.129 38.333 38.487 -0.042 0.000 0.980 186 N HN 0.199 nan 8.380 nan 0.000 0.430 187 K N 0.819 121.122 120.400 -0.160 0.000 2.366 187 K HA -0.026 4.296 4.320 0.003 0.000 0.198 187 K C 1.242 177.691 176.600 -0.253 0.000 1.044 187 K CA 1.212 57.381 56.287 -0.197 0.000 0.973 187 K CB 0.245 32.613 32.500 -0.221 0.000 0.767 187 K HN 0.223 nan 8.250 nan 0.000 0.475 188 T N -3.148 111.212 114.554 -0.323 0.000 3.040 188 T HA 0.181 4.533 4.350 0.003 0.000 0.266 188 T C 0.254 174.872 174.700 -0.137 0.000 1.005 188 T CA -0.555 61.378 62.100 -0.279 0.000 0.906 188 T CB 0.649 69.236 68.868 -0.469 0.000 1.082 188 T HN 0.002 nan 8.240 nan 0.000 0.531 189 S N 0.583 116.221 115.700 -0.103 0.000 2.595 189 S HA 0.515 4.986 4.470 0.003 0.000 0.281 189 S C 1.071 175.645 174.600 -0.044 0.000 1.117 189 S CA 0.085 58.253 58.200 -0.052 0.000 0.873 189 S CB 1.741 64.924 63.200 -0.028 0.000 1.108 189 S HN 0.341 nan 8.310 nan 0.000 0.477 190 T N 0.494 115.031 114.554 -0.029 0.000 3.067 190 T HA 0.308 4.660 4.350 0.003 0.000 0.261 190 T C 0.702 175.388 174.700 -0.023 0.000 1.110 190 T CA 0.427 62.512 62.100 -0.026 0.000 1.113 190 T CB -0.536 68.320 68.868 -0.019 0.000 0.917 190 T HN 0.511 nan 8.240 nan 0.000 0.499 191 I N 2.834 123.391 120.570 -0.021 0.000 2.322 191 I HA 0.277 4.449 4.170 0.003 0.000 0.292 191 I C -0.076 176.027 176.117 -0.023 0.000 1.060 191 I CA -0.784 60.504 61.300 -0.020 0.000 1.309 191 I CB 0.619 38.610 38.000 -0.014 0.000 1.415 191 I HN -0.056 nan 8.210 nan 0.000 0.492 192 K N 6.831 127.215 120.400 -0.026 0.000 2.143 192 K HA 0.559 4.880 4.320 0.003 0.000 0.272 192 K C -0.315 176.266 176.600 -0.031 0.000 1.001 192 K CA -0.495 55.774 56.287 -0.029 0.000 0.915 192 K CB 1.727 34.209 32.500 -0.030 0.000 1.047 192 K HN 0.532 nan 8.250 nan 0.000 0.458 193 E N 1.146 121.327 120.200 -0.032 0.000 2.393 193 E HA 0.472 4.824 4.350 0.003 0.000 0.265 193 E C -0.815 175.760 176.600 -0.042 0.000 0.941 193 E CA -1.024 55.352 56.400 -0.039 0.000 0.801 193 E CB 2.466 32.143 29.700 -0.040 0.000 1.313 193 E HN 0.490 nan 8.360 nan 0.000 0.435 194 K N -1.010 119.358 120.400 -0.052 0.000 2.551 194 K HA 0.431 4.753 4.320 0.003 0.000 0.269 194 K C -1.113 175.445 176.600 -0.071 0.000 0.949 194 K CA -0.907 55.347 56.287 -0.055 0.000 0.849 194 K CB 1.684 34.154 32.500 -0.050 0.000 1.411 194 K HN 0.524 nan 8.250 nan 0.000 0.432 195 T N -1.105 113.404 114.554 -0.075 0.000 2.922 195 T HA 0.631 4.982 4.350 0.003 0.000 0.285 195 T C 0.227 174.874 174.700 -0.089 0.000 1.005 195 T CA -0.511 61.533 62.100 -0.093 0.000 1.061 195 T CB 1.198 70.005 68.868 -0.102 0.000 1.007 195 T HN 0.831 nan 8.240 nan 0.000 0.502 196 V N -1.965 117.887 119.914 -0.102 0.000 2.971 196 V HA 0.950 5.071 4.120 0.003 0.000 0.309 196 V C 0.329 176.357 176.094 -0.110 0.000 1.130 196 V CA -0.087 62.156 62.300 -0.096 0.000 0.964 196 V CB 0.832 32.599 31.823 -0.094 0.000 1.029 196 V HN 1.929 nan 8.190 nan 0.000 0.427 197 G N 2.463 111.205 108.800 -0.096 0.000 2.728 197 G HA2 -0.124 3.837 3.960 0.003 0.000 0.294 197 G HA3 -0.124 3.837 3.960 0.003 0.000 0.294 197 G C -0.644 174.198 174.900 -0.098 0.000 1.342 197 G CA 0.212 45.251 45.100 -0.101 0.000 0.866 197 G HN 1.704 nan 8.290 nan 0.000 0.534 198 N N -1.603 117.040 118.700 -0.094 0.000 2.434 198 N HA 0.498 5.239 4.740 0.003 0.000 0.266 198 N C 0.592 176.043 175.510 -0.098 0.000 1.223 198 N CA 0.016 53.016 53.050 -0.084 0.000 0.972 198 N CB 1.262 39.714 38.487 -0.058 0.000 1.207 198 N HN 0.826 nan 8.380 nan 0.000 0.525 199 V N 3.356 123.215 119.914 -0.093 0.000 2.485 199 V HA 0.003 4.124 4.120 0.003 0.000 0.287 199 V C 1.357 177.410 176.094 -0.067 0.000 1.022 199 V CA 0.321 62.562 62.300 -0.098 0.000 1.067 199 V CB 0.056 31.816 31.823 -0.105 0.000 0.967 199 V HN 0.597 nan 8.190 nan 0.000 0.479 200 L N 3.497 124.679 121.223 -0.069 0.000 2.307 200 L HA 0.195 4.537 4.340 0.003 0.000 0.211 200 L C 1.029 177.907 176.870 0.014 0.000 1.099 200 L CA 0.798 55.615 54.840 -0.038 0.000 0.816 200 L CB 0.169 42.184 42.059 -0.073 0.000 0.952 200 L HN 0.680 nan 8.230 nan 0.000 0.455 201 S N -0.649 115.058 115.700 0.012 0.000 2.537 201 S HA 0.436 4.908 4.470 0.003 0.000 0.270 201 S C -0.987 173.645 174.600 0.053 0.000 1.142 201 S CA -0.594 57.638 58.200 0.053 0.000 0.870 201 S CB 1.460 64.709 63.200 0.082 0.000 1.112 201 S HN 0.153 nan 8.310 nan 0.000 0.466 202 N N 1.978 120.729 118.700 0.086 0.000 2.636 202 N HA 0.401 5.143 4.740 0.003 0.000 0.287 202 N C -0.467 175.157 175.510 0.191 0.000 1.817 202 N CA 0.026 53.146 53.050 0.116 0.000 0.842 202 N CB 0.974 39.499 38.487 0.064 0.000 1.353 202 N HN 0.789 nan 8.380 nan 0.000 0.500 203 A N 0.964 123.883 122.820 0.164 0.000 2.483 203 A HA 0.222 4.543 4.320 0.003 0.000 0.238 203 A C 0.330 177.927 177.584 0.021 0.000 1.070 203 A CA 0.233 52.335 52.037 0.109 0.000 0.770 203 A CB 0.293 19.351 19.000 0.097 0.000 1.008 203 A HN 0.434 nan 8.150 nan 0.000 0.497 204 K N 0.665 121.015 120.400 -0.085 0.000 2.237 204 K HA 0.433 4.755 4.320 0.003 0.000 0.270 204 K C -0.806 175.641 176.600 -0.254 0.000 1.015 204 K CA -0.268 55.815 56.287 -0.341 0.000 0.949 204 K CB 1.122 33.445 32.500 -0.295 0.000 0.976 204 K HN 0.391 nan 8.250 nan 0.000 0.472 205 V N 3.717 123.330 119.914 -0.503 0.000 2.513 205 V HA 0.386 4.507 4.120 0.003 0.000 0.299 205 V C -1.059 174.596 176.094 -0.732 0.000 1.035 205 V CA -0.652 61.367 62.300 -0.469 0.000 0.889 205 V CB 0.678 32.168 31.823 -0.556 0.000 0.988 205 V HN 0.595 nan 8.190 nan 0.000 0.440 206 Y N 2.555 122.751 120.300 -0.172 0.000 2.609 206 Y HA 0.658 5.209 4.550 0.002 0.000 0.342 206 Y C -0.196 175.820 175.900 0.194 0.000 1.058 206 Y CA -0.907 57.246 58.100 0.088 0.000 1.055 206 Y CB 1.468 40.157 38.460 0.382 0.000 1.292 206 Y HN 0.467 nan 8.280 nan 0.000 0.476 210 N N 1.864 120.653 118.700 0.148 0.000 2.508 210 N HA 0.063 4.805 4.740 0.003 0.000 0.264 210 N C 0.696 176.221 175.510 0.026 0.000 1.216 210 N CA -0.067 53.002 53.050 0.032 0.000 0.943 210 N CB 1.072 39.354 38.487 -0.342 0.000 1.113 210 N HN 0.570 nan 8.380 nan 0.000 0.447 211 K N 1.998 122.392 120.400 -0.010 0.000 2.286 211 K HA -0.113 4.208 4.320 0.003 0.000 0.203 211 K C 0.580 177.163 176.600 -0.029 0.000 1.045 211 K CA 0.954 57.230 56.287 -0.019 0.000 0.935 211 K CB -0.139 32.328 32.500 -0.055 0.000 0.737 211 K HN 0.581 nan 8.250 nan 0.000 0.460 212 N N 1.059 119.721 118.700 -0.064 0.000 2.336 212 N HA -0.045 4.696 4.740 0.003 0.000 0.189 212 N C 0.042 175.567 175.510 0.026 0.000 1.113 212 N CA 0.316 53.359 53.050 -0.011 0.000 0.858 212 N CB 0.534 39.038 38.487 0.029 0.000 0.970 212 N HN 0.144 nan 8.380 nan 0.000 0.471 213 E N 0.559 120.770 120.200 0.018 0.000 2.511 213 E HA 0.039 4.391 4.350 0.003 0.000 0.214 213 E C 0.996 177.533 176.600 -0.105 0.000 1.062 213 E CA -0.148 56.266 56.400 0.024 0.000 1.213 213 E CB 0.853 30.638 29.700 0.142 0.000 1.214 213 E HN 0.197 nan 8.360 nan 0.000 0.441 214 Q N 0.454 120.201 119.800 -0.087 0.000 2.084 214 Q HA -0.100 4.242 4.340 0.003 0.000 0.202 214 Q C 1.635 177.558 176.000 -0.128 0.000 0.978 214 Q CA 2.002 57.726 55.803 -0.132 0.000 0.844 214 Q CB -0.163 28.537 28.738 -0.064 0.000 0.898 214 Q HN 0.142 nan 8.270 nan 0.000 0.426 215 T N 0.948 115.470 114.554 -0.053 0.000 2.746 215 T HA -0.149 4.202 4.350 0.003 0.000 0.267 215 T C 1.578 176.274 174.700 -0.006 0.000 1.039 215 T CA 1.258 63.354 62.100 -0.006 0.000 1.142 215 T CB -0.395 68.498 68.868 0.042 0.000 0.866 215 T HN 0.296 nan 8.240 nan 0.000 0.444 216 L N 1.105 122.300 121.223 -0.048 0.000 2.046 216 L HA 0.002 4.343 4.340 0.003 0.000 0.208 216 L C 2.571 179.288 176.870 -0.255 0.000 1.077 216 L CA 1.926 56.681 54.840 -0.141 0.000 0.747 216 L CB -1.085 40.889 42.059 -0.143 0.000 0.896 216 L HN 0.177 nan 8.230 nan 0.000 0.432 217 S N -0.745 114.628 115.700 -0.546 0.000 2.368 217 S HA -0.203 4.268 4.470 0.003 0.000 0.225 217 S C 1.701 176.147 174.600 -0.257 0.000 1.030 217 S CA 1.590 59.310 58.200 -0.799 0.000 0.999 217 S CB -0.488 62.029 63.200 -1.139 0.000 0.844 217 S HN 0.631 nan 8.310 nan 0.000 0.459 218 D N 1.299 121.606 120.400 -0.155 0.000 2.117 218 D HA -0.068 4.574 4.640 0.003 0.000 0.197 218 D C 1.645 177.957 176.300 0.020 0.000 0.987 218 D CA 1.093 55.072 54.000 -0.035 0.000 0.829 218 D CB -0.608 40.183 40.800 -0.015 0.000 0.961 218 D HN 0.440 nan 8.370 nan 0.000 0.460 219 D N 0.343 120.766 120.400 0.038 0.000 2.144 219 D HA -0.064 4.578 4.640 0.003 0.000 0.199 219 D C 2.283 178.639 176.300 0.093 0.000 0.984 219 D CA 0.307 54.375 54.000 0.114 0.000 0.834 219 D CB -0.138 40.817 40.800 0.258 0.000 0.955 219 D HN 0.271 nan 8.370 nan 0.000 0.465 220 I N 1.036 121.632 120.570 0.042 0.000 2.315 220 I HA -0.214 3.957 4.170 0.003 0.000 0.248 220 I C 1.834 178.010 176.117 0.097 0.000 1.117 220 I CA 0.912 62.242 61.300 0.050 0.000 1.404 220 I CB -0.008 38.016 38.000 0.040 0.000 1.071 220 I HN -0.135 nan 8.210 nan 0.000 0.419 221 D N 0.845 121.310 120.400 0.109 0.000 2.117 221 D HA -0.219 4.422 4.640 0.003 0.000 0.197 221 D C 2.073 178.437 176.300 0.107 0.000 0.987 221 D CA 1.157 55.237 54.000 0.134 0.000 0.829 221 D CB -0.132 40.741 40.800 0.122 0.000 0.961 221 D HN 0.272 nan 8.370 nan 0.000 0.460 222 K N 0.668 121.122 120.400 0.089 0.000 2.026 222 K HA -0.113 4.208 4.320 0.003 0.000 0.208 222 K C 2.010 178.657 176.600 0.078 0.000 1.048 222 K CA 1.322 57.658 56.287 0.081 0.000 0.929 222 K CB -0.026 32.522 32.500 0.080 0.000 0.713 222 K HN 0.002 nan 8.250 nan 0.000 0.439 223 A N 1.299 124.167 122.820 0.079 0.000 1.933 223 A HA -0.105 4.217 4.320 0.003 0.000 0.218 223 A C 2.124 179.745 177.584 0.060 0.000 1.175 223 A CA 1.173 53.248 52.037 0.064 0.000 0.628 223 A CB -0.556 18.476 19.000 0.054 0.000 0.814 223 A HN 0.327 nan 8.150 nan 0.000 0.444 224 L N -1.115 120.157 121.223 0.081 0.000 2.083 224 L HA -0.238 4.103 4.340 0.003 0.000 0.209 224 L C 2.847 179.773 176.870 0.093 0.000 1.083 224 L CA 1.686 56.585 54.840 0.098 0.000 0.752 224 L CB -0.397 41.755 42.059 0.156 0.000 0.899 224 L HN 0.446 nan 8.230 nan 0.000 0.433 225 Q N 0.470 120.324 119.800 0.090 0.000 2.124 225 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 225 Q C 1.962 178.002 176.000 0.067 0.000 0.977 225 Q CA 1.695 57.546 55.803 0.080 0.000 0.850 225 Q CB -0.003 28.781 28.738 0.076 0.000 0.901 225 Q HN 0.440 nan 8.270 nan 0.000 0.429 226 E N -0.495 119.742 120.200 0.060 0.000 2.077 226 E HA -0.148 4.204 4.350 0.003 0.000 0.193 226 E C 1.923 178.552 176.600 0.048 0.000 0.989 226 E CA 1.321 57.751 56.400 0.050 0.000 0.800 226 E CB -0.127 29.600 29.700 0.045 0.000 0.746 226 E HN 0.423 nan 8.360 nan 0.000 0.452 227 I N 0.682 121.282 120.570 0.050 0.000 2.315 227 I HA -0.245 3.927 4.170 0.003 0.000 0.248 227 I C 2.227 178.381 176.117 0.062 0.000 1.117 227 I CA 0.892 62.221 61.300 0.048 0.000 1.404 227 I CB -0.140 37.884 38.000 0.039 0.000 1.071 227 I HN 0.121 nan 8.210 nan 0.000 0.419 228 I N 0.618 121.231 120.570 0.072 0.000 2.163 228 I HA -0.275 3.897 4.170 0.003 0.000 0.240 228 I C 2.061 178.217 176.117 0.065 0.000 1.081 228 I CA 1.351 62.699 61.300 0.079 0.000 1.353 228 I CB -0.433 37.620 38.000 0.088 0.000 1.054 228 I HN 0.185 nan 8.210 nan 0.000 0.407 229 D N 0.980 121.415 120.400 0.058 0.000 2.149 229 D HA -0.200 4.441 4.640 0.003 0.000 0.198 229 D C 1.343 177.668 176.300 0.043 0.000 0.990 229 D CA 1.497 55.526 54.000 0.049 0.000 0.839 229 D CB -0.465 40.362 40.800 0.045 0.000 0.948 229 D HN 0.530 nan 8.370 nan 0.000 0.460 230 D N -1.461 118.964 120.400 0.042 0.000 2.325 230 D HA 0.176 4.818 4.640 0.003 0.000 0.225 230 D C 1.421 177.744 176.300 0.038 0.000 1.096 230 D CA 0.542 54.564 54.000 0.036 0.000 0.844 230 D CB -0.063 40.757 40.800 0.032 0.000 0.925 230 D HN 0.187 nan 8.370 nan 0.000 0.513 231 G N -0.415 108.412 108.800 0.046 0.000 2.179 231 G HA2 -0.371 3.591 3.960 0.003 0.000 0.260 231 G HA3 -0.371 3.591 3.960 0.003 0.000 0.260 231 G C 1.179 176.112 174.900 0.056 0.000 0.977 231 G CA 0.713 45.843 45.100 0.049 0.000 0.641 231 G HN 0.373 nan 8.290 nan 0.000 0.533 232 T N 0.300 114.888 114.554 0.056 0.000 2.777 232 T HA -0.029 4.323 4.350 0.003 0.000 0.266 232 T C 2.352 177.104 174.700 0.086 0.000 1.040 232 T CA 1.530 63.666 62.100 0.060 0.000 1.141 232 T CB -0.107 68.789 68.868 0.046 0.000 0.868 232 T HN 0.327 nan 8.240 nan 0.000 0.444 233 L N 1.510 122.792 121.223 0.097 0.000 2.017 233 L HA 0.027 4.369 4.340 0.003 0.000 0.208 233 L C 2.404 179.378 176.870 0.174 0.000 1.073 233 L CA 1.847 56.775 54.840 0.146 0.000 0.745 233 L CB -0.529 41.619 42.059 0.149 0.000 0.894 233 L HN 0.090 nan 8.230 nan 0.000 0.432 234 K N -0.632 119.844 120.400 0.125 0.000 2.032 234 K HA -0.275 4.047 4.320 0.003 0.000 0.209 234 K C 2.437 179.094 176.600 0.096 0.000 1.048 234 K CA 1.816 58.166 56.287 0.105 0.000 0.927 234 K CB -0.245 32.300 32.500 0.074 0.000 0.712 234 K HN 0.275 nan 8.250 nan 0.000 0.441 235 R N 0.378 120.930 120.500 0.086 0.000 2.083 235 R HA -0.161 4.180 4.340 0.003 0.000 0.237 235 R C 2.391 178.749 176.300 0.097 0.000 1.137 235 R CA 1.505 57.645 56.100 0.067 0.000 0.951 235 R CB -0.315 30.017 30.300 0.054 0.000 0.851 235 R HN 0.223 nan 8.270 nan 0.000 0.434 236 L N 0.790 122.118 121.223 0.175 0.000 2.056 236 L HA -0.140 4.201 4.340 0.003 0.000 0.207 236 L C 2.406 179.518 176.870 0.404 0.000 1.078 236 L CA 2.211 57.242 54.840 0.318 0.000 0.749 236 L CB -0.459 41.800 42.059 0.334 0.000 0.901 236 L HN 0.334 nan 8.230 nan 0.000 0.433 237 S N -1.360 114.520 115.700 0.300 0.000 2.383 237 S HA -0.158 4.313 4.470 0.003 0.000 0.227 237 S C 2.051 176.615 174.600 -0.060 0.000 1.026 237 S CA 1.240 59.440 58.200 -0.000 0.000 0.981 237 S CB -0.893 62.296 63.200 -0.017 0.000 0.818 237 S HN 0.449 nan 8.310 nan 0.000 0.472 238 L N 1.394 122.621 121.223 0.007 0.000 2.056 238 L HA -0.045 4.297 4.340 0.003 0.000 0.207 238 L C 2.904 179.733 176.870 -0.069 0.000 1.078 238 L CA 1.693 56.520 54.840 -0.022 0.000 0.749 238 L CB -0.486 41.571 42.059 -0.004 0.000 0.901 238 L HN 0.395 nan 8.230 nan 0.000 0.433 239 K N -0.199 120.146 120.400 -0.091 0.000 2.002 239 K HA -0.207 4.114 4.320 0.003 0.000 0.209 239 K C 1.992 178.381 176.600 -0.352 0.000 1.048 239 K CA 1.872 58.007 56.287 -0.253 0.000 0.930 239 K CB -0.228 32.062 32.500 -0.350 0.000 0.714 239 K HN 0.214 nan 8.250 nan 0.000 0.438 240 W N 0.365 121.618 121.300 -0.078 0.000 2.539 240 W HA 0.128 4.789 4.660 0.003 0.000 0.281 240 W C 1.767 178.093 176.519 -0.322 0.000 1.220 240 W CA 0.095 57.348 57.345 -0.153 0.000 1.332 240 W CB 0.185 29.575 29.460 -0.117 0.000 1.095 240 W HN 0.001 nan 8.180 nan 0.000 0.571 241 L N -0.935 120.134 121.223 -0.257 0.000 2.537 241 L HA 0.508 4.850 4.340 0.003 0.000 0.224 241 L C 1.180 177.908 176.870 -0.238 0.000 1.065 241 L CA 0.541 55.056 54.840 -0.543 0.000 0.860 241 L CB -0.719 40.563 42.059 -1.295 0.000 1.086 241 L HN 0.033 nan 8.230 nan 0.000 0.482 242 G N 1.538 110.283 108.800 -0.092 0.000 2.549 242 G HA2 -0.233 3.729 3.960 0.003 0.000 0.404 242 G HA3 -0.233 3.729 3.960 0.003 0.000 0.404 242 G C -0.199 174.769 174.900 0.113 0.000 1.292 242 G CA -0.007 45.119 45.100 0.043 0.000 0.935 242 G HN 0.278 nan 8.290 nan 0.000 0.512 243 D N -0.685 119.780 120.400 0.109 0.000 2.339 243 D HA 0.057 4.699 4.640 0.003 0.000 0.217 243 D C 0.813 177.169 176.300 0.094 0.000 1.050 243 D CA 0.823 54.878 54.000 0.090 0.000 0.856 243 D CB 0.013 40.834 40.800 0.035 0.000 0.922 243 D HN 0.327 nan 8.370 nan 0.000 0.518 244 D N -0.175 120.305 120.400 0.134 0.000 2.338 244 D HA 0.013 4.654 4.640 0.003 0.000 0.239 244 D C -0.310 175.797 176.300 -0.321 0.000 1.095 244 D CA 0.330 54.263 54.000 -0.112 0.000 0.888 244 D CB 0.106 40.763 40.800 -0.239 0.000 0.899 244 D HN 0.315 nan 8.370 nan 0.000 0.525 245 Y N 0.000 120.267 120.300 -0.055 0.000 2.660 245 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 245 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 245 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758