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 3o0d_1_G DATA FIRST_RESID 1 DATA SEQUENCE VYTSTETSHI DQESYNFFEK YARLANIGYc VGPGTKIFKP FNcGLQcAHF DATA SEQUENCE PNVELIEEFH DPRLIFDVSG YLAVDHASKQ IYLVIRGTHS LEDVITDIRI DATA SEQUENCE MQAPLTNFDL AANISSTATC DDCLVHNGFI QSYNNTYNQI GPKLDSVIEQ DATA SEQUENCE YPDYQIAVTG HSLGGAAALL FGINLKVNGH DPLVVTLGQP IVGNAGFANW DATA SEQUENCE VDKLFFGQEN PDVSKVSKDR KLYRITHRGD IVPQVPFWDG YQHCSGEVFI DATA SEQUENCE DWPLIHPPLS NVVMcQGQSN KQcSAGNTLX XXXNVIGNHL QYFVTEGVcG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.978 176.094 -0.194 0.000 1.182 1 V CA 0.000 62.216 62.300 -0.141 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 Y N 4.434 124.747 120.300 0.023 0.000 2.531 2 Y HA 0.510 5.059 4.550 -0.001 0.000 0.347 2 Y C 1.377 177.275 175.900 -0.004 0.000 1.024 2 Y CA 0.483 58.586 58.100 0.006 0.000 1.306 2 Y CB 1.018 39.477 38.460 -0.001 0.000 1.149 2 Y HN 0.811 nan 8.280 nan 0.000 0.527 3 T N -0.559 114.061 114.554 0.109 0.000 2.945 3 T HA 0.787 5.136 4.350 -0.001 0.000 0.286 3 T C -0.211 174.513 174.700 0.041 0.000 1.025 3 T CA -0.867 61.264 62.100 0.053 0.000 1.039 3 T CB 2.080 70.958 68.868 0.016 0.000 1.068 3 T HN 0.468 nan 8.240 nan 0.000 0.497 4 S N -0.653 115.050 115.700 0.005 0.000 2.588 4 S HA 0.613 5.083 4.470 -0.001 0.000 0.269 4 S C 0.144 174.724 174.600 -0.033 0.000 1.157 4 S CA -0.164 58.029 58.200 -0.011 0.000 0.824 4 S CB 1.482 64.671 63.200 -0.019 0.000 1.126 4 S HN 1.198 nan 8.310 nan 0.000 0.464 5 T N -0.638 113.897 114.554 -0.033 0.000 3.145 5 T HA 0.417 4.766 4.350 -0.001 0.000 0.281 5 T C -0.229 174.446 174.700 -0.042 0.000 1.003 5 T CA -0.336 61.738 62.100 -0.044 0.000 0.901 5 T CB -0.174 68.674 68.868 -0.033 0.000 1.112 5 T HN 0.527 nan 8.240 nan 0.000 0.535 6 E N 2.538 122.714 120.200 -0.039 0.000 2.283 6 E HA 0.498 4.848 4.350 -0.001 0.000 0.278 6 E C -0.106 176.467 176.600 -0.046 0.000 1.027 6 E CA -0.492 55.886 56.400 -0.036 0.000 0.843 6 E CB 1.345 31.026 29.700 -0.032 0.000 1.062 6 E HN 0.527 nan 8.360 nan 0.000 0.401 7 T N -0.994 113.532 114.554 -0.048 0.000 2.896 7 T HA 0.612 4.961 4.350 -0.001 0.000 0.297 7 T C -0.462 174.193 174.700 -0.075 0.000 1.108 7 T CA -0.865 61.201 62.100 -0.056 0.000 1.004 7 T CB 1.710 70.543 68.868 -0.059 0.000 1.159 7 T HN 0.201 nan 8.240 nan 0.000 0.499 8 S N 0.964 116.625 115.700 -0.065 0.000 2.536 8 S HA 0.509 4.978 4.470 -0.001 0.000 0.287 8 S C -0.612 173.960 174.600 -0.046 0.000 1.101 8 S CA -0.908 57.265 58.200 -0.045 0.000 0.950 8 S CB 0.846 64.065 63.200 0.032 0.000 1.056 8 S HN 0.733 nan 8.310 nan 0.000 0.481 9 H N 1.881 121.010 119.070 0.098 0.000 2.730 9 H HA 0.439 4.995 4.556 -0.001 0.000 0.376 9 H C 0.278 175.691 175.328 0.142 0.000 1.299 9 H CA 0.224 56.342 56.048 0.117 0.000 1.447 9 H CB 0.449 30.265 29.762 0.090 0.000 1.493 9 H HN 0.630 nan 8.280 nan 0.000 0.619 10 I N -1.265 119.494 120.570 0.315 0.000 2.828 10 I HA 0.341 4.510 4.170 -0.001 0.000 0.302 10 I C -0.417 175.827 176.117 0.212 0.000 1.101 10 I CA -1.254 60.208 61.300 0.270 0.000 1.031 10 I CB 2.358 40.582 38.000 0.373 0.000 1.231 10 I HN 0.427 nan 8.210 nan 0.000 0.427 11 D N 2.279 122.771 120.400 0.153 0.000 2.478 11 D HA 0.155 4.795 4.640 -0.001 0.000 0.269 11 D C 0.744 177.107 176.300 0.105 0.000 1.232 11 D CA -0.310 53.746 54.000 0.094 0.000 1.059 11 D CB 0.643 41.475 40.800 0.053 0.000 1.104 11 D HN 0.694 nan 8.370 nan 0.000 0.566 12 Q N -0.677 119.150 119.800 0.044 0.000 2.119 12 Q HA -0.191 4.148 4.340 -0.001 0.000 0.201 12 Q C 1.832 177.877 176.000 0.075 0.000 0.972 12 Q CA 1.964 57.784 55.803 0.029 0.000 0.847 12 Q CB -0.282 28.435 28.738 -0.034 0.000 0.903 12 Q HN 0.706 nan 8.270 nan 0.000 0.433 13 E N -0.989 119.235 120.200 0.041 0.000 2.077 13 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 13 E C 1.708 178.316 176.600 0.012 0.000 0.989 13 E CA 1.421 57.833 56.400 0.020 0.000 0.800 13 E CB -0.071 29.621 29.700 -0.013 0.000 0.746 13 E HN 0.332 nan 8.360 nan 0.000 0.452 14 S N -0.110 115.590 115.700 0.001 0.000 2.368 14 S HA -0.165 4.304 4.470 -0.001 0.000 0.224 14 S C 1.599 176.185 174.600 -0.024 0.000 1.029 14 S CA 1.189 59.325 58.200 -0.106 0.000 0.988 14 S CB -0.568 62.623 63.200 -0.015 0.000 0.838 14 S HN 0.468 nan 8.310 nan 0.000 0.462 15 Y N 3.094 123.447 120.300 0.089 0.000 2.165 15 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 15 Y C 2.049 177.954 175.900 0.008 0.000 1.155 15 Y CA 1.656 59.879 58.100 0.204 0.000 1.164 15 Y CB -0.298 38.289 38.460 0.211 0.000 0.978 15 Y HN 0.205 nan 8.280 nan 0.000 0.513 16 N N 0.078 118.926 118.700 0.246 0.000 2.166 16 N HA -0.211 4.529 4.740 -0.001 0.000 0.186 16 N C 1.631 177.129 175.510 -0.021 0.000 1.019 16 N CA 1.540 54.651 53.050 0.102 0.000 0.856 16 N CB -0.923 37.617 38.487 0.088 0.000 0.993 16 N HN 0.515 nan 8.380 nan 0.000 0.426 17 F N 1.005 120.831 119.950 -0.207 0.000 2.075 17 F HA -0.125 4.402 4.527 -0.001 0.000 0.297 17 F C 1.792 177.465 175.800 -0.212 0.000 1.113 17 F CA 1.224 59.076 58.000 -0.247 0.000 1.218 17 F CB -0.460 38.282 39.000 -0.430 0.000 0.984 17 F HN -0.173 nan 8.300 nan 0.000 0.472 18 F N 1.276 121.025 119.950 -0.335 0.000 2.075 18 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 18 F C 2.694 178.024 175.800 -0.783 0.000 1.113 18 F CA 1.750 59.406 58.000 -0.574 0.000 1.218 18 F CB -1.513 37.239 39.000 -0.413 0.000 0.984 18 F HN 0.128 nan 8.300 nan 0.000 0.472 19 E N 0.838 120.480 120.200 -0.929 0.000 2.147 19 E HA -0.339 4.011 4.350 -0.001 0.000 0.199 19 E C 2.295 178.678 176.600 -0.362 0.000 1.005 19 E CA 1.804 57.716 56.400 -0.814 0.000 0.810 19 E CB -0.174 29.186 29.700 -0.566 0.000 0.736 19 E HN 0.422 nan 8.360 nan 0.000 0.460 20 K N -0.419 119.808 120.400 -0.288 0.000 2.020 20 K HA -0.231 4.089 4.320 -0.001 0.000 0.212 20 K C 1.898 178.283 176.600 -0.359 0.000 1.050 20 K CA 1.978 58.126 56.287 -0.232 0.000 0.929 20 K CB -0.371 31.968 32.500 -0.270 0.000 0.714 20 K HN 0.205 nan 8.250 nan 0.000 0.443 21 Y N 0.287 120.417 120.300 -0.284 0.000 2.314 21 Y HA 0.017 4.567 4.550 -0.001 0.000 0.293 21 Y C 2.417 178.206 175.900 -0.185 0.000 1.129 21 Y CA 0.857 58.792 58.100 -0.276 0.000 1.201 21 Y CB -0.344 37.920 38.460 -0.327 0.000 0.999 21 Y HN 0.240 nan 8.280 nan 0.000 0.541 22 A N 0.513 123.297 122.820 -0.060 0.000 1.940 22 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 22 A C 2.227 179.791 177.584 -0.033 0.000 1.176 22 A CA 1.919 53.942 52.037 -0.023 0.000 0.631 22 A CB -0.513 18.495 19.000 0.013 0.000 0.814 22 A HN 0.423 nan 8.150 nan 0.000 0.446 23 R N -0.902 119.576 120.500 -0.036 0.000 2.073 23 R HA 0.095 4.435 4.340 -0.001 0.000 0.229 23 R C 2.066 178.387 176.300 0.036 0.000 1.120 23 R CA 1.210 57.342 56.100 0.054 0.000 0.967 23 R CB -0.401 30.012 30.300 0.189 0.000 0.862 23 R HN 0.496 nan 8.270 nan 0.000 0.436 24 L N 0.137 121.281 121.223 -0.131 0.000 2.093 24 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 24 L C 2.624 179.443 176.870 -0.085 0.000 1.085 24 L CA 1.137 55.821 54.840 -0.260 0.000 0.755 24 L CB -0.507 41.171 42.059 -0.634 0.000 0.904 24 L HN 0.251 nan 8.230 nan 0.000 0.435 25 A N 0.272 123.042 122.820 -0.082 0.000 1.877 25 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 25 A C 2.081 179.669 177.584 0.007 0.000 1.186 25 A CA 2.147 54.151 52.037 -0.055 0.000 0.620 25 A CB -0.743 18.246 19.000 -0.018 0.000 0.822 25 A HN 0.441 nan 8.150 nan 0.000 0.443 26 N N 0.162 118.899 118.700 0.063 0.000 2.149 26 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 26 N C 1.375 176.988 175.510 0.171 0.000 1.019 26 N CA 1.672 54.822 53.050 0.168 0.000 0.857 26 N CB -0.463 38.064 38.487 0.067 0.000 0.997 26 N HN 0.535 nan 8.380 nan 0.000 0.426 27 I N -0.310 120.322 120.570 0.103 0.000 2.614 27 I HA -0.119 4.051 4.170 -0.001 0.000 0.258 27 I C 2.215 178.391 176.117 0.099 0.000 1.189 27 I CA 0.794 62.124 61.300 0.050 0.000 1.462 27 I CB -0.549 37.422 38.000 -0.048 0.000 1.092 27 I HN 0.200 nan 8.210 nan 0.000 0.442 28 G N 0.475 109.370 108.800 0.159 0.000 2.503 28 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.221 28 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.221 28 G C 1.313 176.089 174.900 -0.208 0.000 1.131 28 G CA 0.803 45.878 45.100 -0.042 0.000 0.756 28 G HN 0.379 nan 8.290 nan 0.000 0.572 29 Y N -0.192 120.101 120.300 -0.012 0.000 2.632 29 Y HA 0.041 4.591 4.550 -0.001 0.000 0.301 29 Y C 2.598 178.475 175.900 -0.038 0.000 1.172 29 Y CA -0.148 57.937 58.100 -0.026 0.000 1.328 29 Y CB -0.250 38.199 38.460 -0.018 0.000 1.016 29 Y HN 0.202 nan 8.280 nan 0.000 0.529 30 c N -1.165 117.459 118.600 0.040 0.000 2.514 30 c HA 0.111 4.680 4.570 -0.001 0.000 0.271 30 c C 1.043 175.105 174.090 -0.047 0.000 1.399 30 c CA -0.285 56.038 56.329 -0.008 0.000 1.765 30 c CB -0.832 41.638 42.510 -0.067 0.000 1.893 30 c HN 0.013 nan 8.230 nan 0.000 0.531 31 V N 1.973 121.815 119.914 -0.120 0.000 2.322 31 V HA 0.606 4.726 4.120 -0.001 0.000 0.258 31 V C 0.725 176.683 176.094 -0.227 0.000 1.074 31 V CA 0.577 62.715 62.300 -0.270 0.000 0.909 31 V CB -0.047 31.511 31.823 -0.442 0.000 1.090 31 V HN 0.533 nan 8.190 nan 0.000 0.486 32 G N 5.870 114.648 108.800 -0.038 0.000 2.870 32 G HA2 0.681 4.641 3.960 -0.001 0.000 0.299 32 G HA3 0.681 4.641 3.960 -0.001 0.000 0.299 32 G C -3.235 171.783 174.900 0.195 0.000 1.324 32 G CA -1.105 44.033 45.100 0.064 0.000 0.808 32 G HN 0.399 nan 8.290 nan 0.000 0.535 33 P HA 0.281 nan 4.420 nan 0.000 0.281 33 P C 0.842 178.182 177.300 0.066 0.000 1.252 33 P CA 1.152 64.311 63.100 0.098 0.000 0.778 33 P CB 1.143 32.884 31.700 0.068 0.000 0.895 34 G N 2.579 111.401 108.800 0.036 0.000 2.196 34 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.268 34 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.268 34 G C 0.134 175.056 174.900 0.038 0.000 0.975 34 G CA 0.674 45.789 45.100 0.025 0.000 0.648 34 G HN 0.691 nan 8.290 nan 0.000 0.538 35 T N -0.116 114.479 114.554 0.069 0.000 2.907 35 T HA 0.706 5.056 4.350 -0.001 0.000 0.292 35 T C -0.283 174.466 174.700 0.081 0.000 1.043 35 T CA -0.076 62.068 62.100 0.073 0.000 1.003 35 T CB 2.452 71.365 68.868 0.075 0.000 1.084 35 T HN 0.850 nan 8.240 nan 0.000 0.483 36 K N 0.551 120.948 120.400 -0.005 0.000 2.575 36 K HA 0.561 4.881 4.320 -0.001 0.000 0.279 36 K C -1.653 174.869 176.600 -0.130 0.000 0.969 36 K CA -1.000 55.229 56.287 -0.097 0.000 0.868 36 K CB 1.256 33.586 32.500 -0.283 0.000 1.457 36 K HN 0.491 nan 8.250 nan 0.000 0.426 37 I N 2.248 122.723 120.570 -0.160 0.000 2.396 37 I HA 0.193 4.363 4.170 -0.001 0.000 0.289 37 I C -0.395 175.643 176.117 -0.133 0.000 1.056 37 I CA -0.543 60.656 61.300 -0.169 0.000 1.365 37 I CB 0.043 37.866 38.000 -0.295 0.000 1.407 37 I HN 0.379 nan 8.210 nan 0.000 0.509 38 F N 6.088 125.996 119.950 -0.070 0.000 2.443 38 F HA 0.194 4.720 4.527 -0.001 0.000 0.353 38 F C 1.072 176.880 175.800 0.014 0.000 1.101 38 F CA -0.080 57.909 58.000 -0.019 0.000 1.226 38 F CB 0.506 39.495 39.000 -0.020 0.000 1.140 38 F HN 0.386 nan 8.300 nan 0.000 0.557 39 K N 5.147 125.660 120.400 0.189 0.000 2.350 39 K HA 0.092 4.411 4.320 -0.001 0.000 0.279 39 K C -1.344 175.359 176.600 0.172 0.000 1.027 39 K CA -1.084 55.297 56.287 0.157 0.000 0.969 39 K CB 0.954 33.520 32.500 0.111 0.000 0.954 39 K HN 0.386 nan 8.250 nan 0.000 0.474 40 P HA -0.015 nan 4.420 nan 0.000 0.217 40 P C -0.152 177.323 177.300 0.291 0.000 1.154 40 P CA 0.729 63.939 63.100 0.183 0.000 0.841 40 P CB 0.333 32.130 31.700 0.162 0.000 0.790 41 F N -0.075 119.911 119.950 0.060 0.000 3.397 41 F HA 0.408 4.935 4.527 -0.001 0.000 0.406 41 F C -0.842 174.991 175.800 0.055 0.000 1.166 41 F CA -0.664 57.356 58.000 0.033 0.000 1.322 41 F CB 0.006 39.033 39.000 0.045 0.000 2.322 41 F HN -0.095 nan 8.300 nan 0.000 0.709 42 N N 1.238 119.919 118.700 -0.033 0.000 2.558 42 N HA 0.557 5.296 4.740 -0.001 0.000 0.285 42 N C -0.280 175.210 175.510 -0.033 0.000 1.112 42 N CA -0.164 52.873 53.050 -0.021 0.000 0.857 42 N CB 0.606 39.124 38.487 0.052 0.000 1.376 42 N HN 0.737 nan 8.380 nan 0.000 0.526 43 c N -0.190 118.343 118.600 -0.111 0.000 3.245 43 c HA 0.871 5.441 4.570 -0.001 0.000 0.254 43 c C 1.347 175.409 174.090 -0.048 0.000 1.931 43 c CA -0.247 56.040 56.329 -0.070 0.000 1.726 43 c CB -1.063 41.349 42.510 -0.163 0.000 3.348 43 c HN 1.987 nan 8.230 nan 0.000 0.458 44 G N 2.631 111.406 108.800 -0.041 0.000 2.475 44 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.223 44 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.223 44 G C -0.329 174.561 174.900 -0.017 0.000 1.201 44 G CA -0.158 44.926 45.100 -0.027 0.000 0.962 44 G HN 1.341 nan 8.290 nan 0.000 0.586 45 L N -1.759 119.464 121.223 0.001 0.000 2.865 45 L HA 0.850 5.189 4.340 -0.001 0.000 0.233 45 L C 1.367 178.283 176.870 0.077 0.000 1.320 45 L CA 1.039 55.893 54.840 0.023 0.000 1.225 45 L CB -0.226 41.844 42.059 0.017 0.000 1.542 45 L HN 1.193 nan 8.230 nan 0.000 0.432 46 Q N -1.131 118.716 119.800 0.077 0.000 2.485 46 Q HA 0.093 4.432 4.340 -0.001 0.000 0.228 46 Q C 1.737 177.855 176.000 0.195 0.000 0.763 46 Q CA 0.777 56.663 55.803 0.137 0.000 0.959 46 Q CB -0.441 28.340 28.738 0.071 0.000 1.314 46 Q HN 0.598 nan 8.270 nan 0.000 0.508 47 c N 1.424 120.053 118.600 0.049 0.000 2.448 47 c HA 0.402 4.972 4.570 -0.001 0.000 0.280 47 c C 2.989 177.193 174.090 0.190 0.000 1.398 47 c CA 0.847 57.190 56.329 0.023 0.000 1.774 47 c CB -0.713 41.553 42.510 -0.407 0.000 1.888 47 c HN 0.811 nan 8.230 nan 0.000 0.519 48 A N 0.128 122.996 122.820 0.080 0.000 1.978 48 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 48 A C 1.632 179.172 177.584 -0.074 0.000 1.170 48 A CA 1.613 53.653 52.037 0.005 0.000 0.636 48 A CB -0.914 18.047 19.000 -0.064 0.000 0.810 48 A HN 0.743 nan 8.150 nan 0.000 0.448 49 H N -2.481 116.517 119.070 -0.120 0.000 2.561 49 H HA 0.046 4.602 4.556 -0.001 0.000 0.278 49 H C -0.574 174.354 175.328 -0.667 0.000 1.014 49 H CA 0.978 56.770 56.048 -0.426 0.000 1.211 49 H CB -0.105 29.280 29.762 -0.628 0.000 1.365 49 H HN 0.507 nan 8.280 nan 0.000 0.594 50 F N 1.383 121.447 119.950 0.191 0.000 2.550 50 F HA 0.286 4.812 4.527 -0.001 0.000 0.348 50 F C -2.316 173.591 175.800 0.179 0.000 1.219 50 F CA -2.693 55.424 58.000 0.195 0.000 1.203 50 F CB 0.715 39.881 39.000 0.276 0.000 1.436 50 F HN -0.088 nan 8.300 nan 0.000 0.541 51 P HA 0.202 nan 4.420 nan 0.000 0.274 51 P C -0.030 177.364 177.300 0.156 0.000 1.231 51 P CA -0.001 63.192 63.100 0.155 0.000 0.790 51 P CB 0.995 32.742 31.700 0.077 0.000 0.951 52 N N -2.847 115.938 118.700 0.140 0.000 2.925 52 N HA -0.157 4.582 4.740 -0.001 0.000 0.244 52 N C -0.131 175.446 175.510 0.112 0.000 1.000 52 N CA 1.370 54.503 53.050 0.138 0.000 0.895 52 N CB -2.225 36.332 38.487 0.118 0.000 1.119 52 N HN 0.490 nan 8.380 nan 0.000 0.569 53 V N 0.122 120.084 119.914 0.080 0.000 2.427 53 V HA 0.647 4.767 4.120 -0.001 0.000 0.286 53 V C 0.378 176.427 176.094 -0.074 0.000 1.034 53 V CA -0.301 61.929 62.300 -0.116 0.000 0.893 53 V CB 1.374 32.980 31.823 -0.361 0.000 0.982 53 V HN 0.167 nan 8.190 nan 0.000 0.452 54 E N 4.659 124.790 120.200 -0.115 0.000 2.155 54 E HA 0.511 4.860 4.350 -0.001 0.000 0.264 54 E C -1.261 175.316 176.600 -0.039 0.000 0.886 54 E CA -0.799 55.608 56.400 0.010 0.000 0.752 54 E CB 1.786 31.566 29.700 0.133 0.000 1.133 54 E HN 0.779 nan 8.360 nan 0.000 0.414 55 L N 6.145 127.401 121.223 0.056 0.000 2.513 55 L HA 0.022 4.362 4.340 -0.001 0.000 0.272 55 L C 0.457 177.378 176.870 0.086 0.000 1.187 55 L CA 0.375 55.273 54.840 0.097 0.000 0.895 55 L CB 0.446 42.608 42.059 0.172 0.000 1.147 55 L HN 0.724 nan 8.230 nan 0.000 0.483 56 I N 1.804 122.429 120.570 0.090 0.000 2.685 56 I HA 0.124 4.293 4.170 -0.001 0.000 0.251 56 I C 0.521 176.694 176.117 0.093 0.000 1.102 56 I CA 0.648 61.997 61.300 0.082 0.000 1.442 56 I CB -0.324 37.716 38.000 0.066 0.000 1.194 56 I HN 0.672 nan 8.210 nan 0.000 0.448 57 E N 0.266 120.543 120.200 0.129 0.000 2.400 57 E HA 0.268 4.618 4.350 -0.001 0.000 0.285 57 E C -1.529 175.195 176.600 0.207 0.000 1.005 57 E CA -0.619 55.866 56.400 0.142 0.000 0.816 57 E CB 1.851 31.624 29.700 0.121 0.000 1.220 57 E HN 0.336 nan 8.360 nan 0.000 0.426 58 E N 1.377 121.694 120.200 0.194 0.000 2.283 58 E HA 0.676 5.026 4.350 -0.001 0.000 0.267 58 E C -0.288 176.488 176.600 0.292 0.000 1.045 58 E CA -0.657 55.847 56.400 0.173 0.000 0.884 58 E CB 1.063 30.844 29.700 0.134 0.000 1.106 58 E HN 0.470 nan 8.360 nan 0.000 0.408 59 F N -1.361 118.641 119.950 0.086 0.000 2.551 59 F HA 0.580 5.106 4.527 -0.001 0.000 0.316 59 F C -0.134 175.717 175.800 0.085 0.000 1.089 59 F CA -0.898 57.169 58.000 0.112 0.000 0.915 59 F CB 1.187 40.190 39.000 0.006 0.000 1.186 59 F HN 0.315 nan 8.300 nan 0.000 0.456 60 H N 0.374 119.535 119.070 0.152 0.000 2.864 60 H HA 0.303 4.858 4.556 -0.001 0.000 0.354 60 H C -1.263 174.206 175.328 0.235 0.000 1.208 60 H CA -0.768 55.334 56.048 0.090 0.000 1.191 60 H CB 2.468 32.265 29.762 0.059 0.000 1.889 60 H HN 0.696 nan 8.280 nan 0.000 0.574 61 D N 1.077 121.653 120.400 0.294 0.000 2.772 61 D HA 0.159 4.799 4.640 -0.001 0.000 0.326 61 D C -1.807 174.550 176.300 0.095 0.000 1.207 61 D CA -1.807 52.338 54.000 0.241 0.000 0.777 61 D CB 0.558 41.475 40.800 0.195 0.000 1.169 61 D HN 0.226 nan 8.370 nan 0.000 0.506 62 P HA -0.071 nan 4.420 nan 0.000 0.222 62 P C 1.022 178.312 177.300 -0.016 0.000 1.147 62 P CA 0.590 63.716 63.100 0.042 0.000 0.790 62 P CB 0.353 32.074 31.700 0.036 0.000 0.780 63 R N -0.811 119.641 120.500 -0.081 0.000 2.276 63 R HA 0.282 4.621 4.340 -0.001 0.000 0.196 63 R C 0.735 176.967 176.300 -0.114 0.000 0.961 63 R CA -0.170 55.861 56.100 -0.115 0.000 1.024 63 R CB -0.323 29.862 30.300 -0.192 0.000 0.940 63 R HN 0.019 nan 8.270 nan 0.000 0.480 64 L N 1.416 122.575 121.223 -0.107 0.000 3.533 64 L HA -0.203 4.136 4.340 -0.001 0.000 0.477 64 L C 0.516 177.316 176.870 -0.117 0.000 1.306 64 L CA 0.179 54.968 54.840 -0.085 0.000 0.850 64 L CB -1.127 40.906 42.059 -0.043 0.000 1.654 64 L HN 0.417 nan 8.230 nan 0.000 0.863 65 I N -7.043 113.404 120.570 -0.206 0.000 4.655 65 I HA 0.136 4.305 4.170 -0.001 0.000 0.333 65 I C 1.470 177.541 176.117 -0.077 0.000 1.312 65 I CA -0.120 61.062 61.300 -0.195 0.000 1.270 65 I CB 0.035 37.861 38.000 -0.289 0.000 1.318 65 I HN -0.033 nan 8.210 nan 0.000 0.456 66 F N 2.053 122.029 119.950 0.042 0.000 2.530 66 F HA 0.215 4.741 4.527 -0.001 0.000 0.292 66 F C 0.879 176.720 175.800 0.068 0.000 1.109 66 F CA -0.037 58.005 58.000 0.070 0.000 1.450 66 F CB -0.234 38.826 39.000 0.099 0.000 1.114 66 F HN 0.077 nan 8.300 nan 0.000 0.560 67 D N -0.394 120.110 120.400 0.174 0.000 3.028 67 D HA -0.137 4.502 4.640 -0.001 0.000 0.207 67 D C -0.226 176.133 176.300 0.098 0.000 1.100 67 D CA 1.172 55.188 54.000 0.026 0.000 0.995 67 D CB -1.730 39.109 40.800 0.066 0.000 1.108 67 D HN 0.273 nan 8.370 nan 0.000 0.421 68 V N -2.920 117.106 119.914 0.187 0.000 2.971 68 V HA 0.904 5.023 4.120 -0.001 0.000 0.309 68 V C -0.070 176.116 176.094 0.154 0.000 1.130 68 V CA 0.094 62.495 62.300 0.169 0.000 0.964 68 V CB 2.749 34.730 31.823 0.264 0.000 1.029 68 V HN 0.231 nan 8.190 nan 0.000 0.427 69 S N 1.461 117.109 115.700 -0.088 0.000 2.720 69 S HA 1.092 5.561 4.470 -0.001 0.000 0.287 69 S C -0.001 173.997 174.600 -1.004 0.000 1.168 69 S CA -0.188 57.730 58.200 -0.470 0.000 0.832 69 S CB 1.552 64.535 63.200 -0.361 0.000 1.166 69 S HN 2.596 nan 8.310 nan 0.000 0.493 70 G N -0.505 107.413 108.800 -1.470 0.000 2.367 70 G HA2 0.489 4.448 3.960 -0.001 0.000 0.272 70 G HA3 0.489 4.448 3.960 -0.001 0.000 0.272 70 G C -2.074 172.405 174.900 -0.703 0.000 1.271 70 G CA -0.105 44.356 45.100 -1.065 0.000 0.893 70 G HN 1.819 nan 8.290 nan 0.000 0.485 71 Y N -2.242 117.853 120.300 -0.342 0.000 2.597 71 Y HA 0.820 5.369 4.550 -0.001 0.000 0.340 71 Y C -1.085 174.856 175.900 0.069 0.000 1.097 71 Y CA -1.452 56.603 58.100 -0.075 0.000 1.037 71 Y CB 1.682 40.115 38.460 -0.045 0.000 1.305 71 Y HN 1.258 nan 8.280 nan 0.000 0.463 72 L N 2.405 123.789 121.223 0.268 0.000 2.333 72 L HA 1.052 5.392 4.340 -0.001 0.000 0.280 72 L C -0.746 176.246 176.870 0.203 0.000 1.004 72 L CA 0.044 54.971 54.840 0.145 0.000 0.820 72 L CB 0.069 42.175 42.059 0.079 0.000 1.247 72 L HN 1.566 nan 8.230 nan 0.000 0.416 73 A N 3.581 126.490 122.820 0.149 0.000 2.532 73 A HA 0.937 5.256 4.320 -0.001 0.000 0.290 73 A C -1.241 176.253 177.584 -0.151 0.000 1.143 73 A CA -0.617 51.445 52.037 0.043 0.000 0.728 73 A CB 2.273 21.311 19.000 0.063 0.000 1.317 73 A HN 1.297 nan 8.150 nan 0.000 0.414 74 V N 1.634 121.372 119.914 -0.294 0.000 2.483 74 V HA 0.324 4.443 4.120 -0.001 0.000 0.297 74 V C -1.025 174.708 176.094 -0.601 0.000 1.027 74 V CA -0.594 61.403 62.300 -0.504 0.000 0.855 74 V CB 1.711 33.166 31.823 -0.614 0.000 0.995 74 V HN 0.887 nan 8.190 nan 0.000 0.424 75 D N 3.119 123.116 120.400 -0.671 0.000 2.339 75 D HA 0.185 4.825 4.640 -0.001 0.000 0.241 75 D C 0.985 177.061 176.300 -0.373 0.000 1.183 75 D CA -0.068 53.666 54.000 -0.444 0.000 0.859 75 D CB 0.742 41.299 40.800 -0.404 0.000 1.067 75 D HN 0.549 nan 8.370 nan 0.000 0.484 76 H N 2.324 121.338 119.070 -0.094 0.000 2.502 76 H HA 0.001 4.556 4.556 -0.001 0.000 0.283 76 H C 1.492 176.780 175.328 -0.067 0.000 1.015 76 H CA 0.904 56.930 56.048 -0.037 0.000 1.298 76 H CB 0.436 30.202 29.762 0.005 0.000 1.411 76 H HN 0.487 nan 8.280 nan 0.000 0.556 77 A N 1.033 123.872 122.820 0.032 0.000 1.826 77 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 77 A C 2.566 180.109 177.584 -0.069 0.000 1.212 77 A CA 1.680 53.720 52.037 0.004 0.000 0.605 77 A CB -0.768 18.253 19.000 0.035 0.000 0.861 77 A HN 0.445 nan 8.150 nan 0.000 0.447 78 S N -1.073 114.577 115.700 -0.084 0.000 2.547 78 S HA 0.011 4.480 4.470 -0.001 0.000 0.235 78 S C 0.584 175.021 174.600 -0.272 0.000 0.980 78 S CA 1.105 59.238 58.200 -0.111 0.000 0.941 78 S CB -0.623 62.566 63.200 -0.019 0.000 0.763 78 S HN 0.684 nan 8.310 nan 0.000 0.532 79 K N 0.226 120.341 120.400 -0.474 0.000 3.393 79 K HA -0.147 4.173 4.320 -0.001 0.000 0.272 79 K C -0.462 175.566 176.600 -0.953 0.000 1.004 79 K CA 1.116 56.740 56.287 -1.105 0.000 0.764 79 K CB -2.760 29.198 32.500 -0.903 0.000 1.373 79 K HN 0.904 nan 8.250 nan 0.000 0.458 80 Q N -1.221 118.209 119.800 -0.617 0.000 2.397 80 Q HA 0.660 5.000 4.340 -0.001 0.000 0.275 80 Q C -0.327 175.445 176.000 -0.381 0.000 1.090 80 Q CA -0.971 54.605 55.803 -0.379 0.000 0.809 80 Q CB 2.199 30.707 28.738 -0.384 0.000 1.362 80 Q HN 0.466 nan 8.270 nan 0.000 0.431 81 I N 2.595 123.037 120.570 -0.214 0.000 2.330 81 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 81 I C -1.140 174.885 176.117 -0.152 0.000 1.001 81 I CA -0.690 60.486 61.300 -0.206 0.000 1.193 81 I CB 0.401 38.368 38.000 -0.055 0.000 1.345 81 I HN 0.433 nan 8.210 nan 0.000 0.461 82 Y N 6.529 126.782 120.300 -0.078 0.000 2.327 82 Y HA 0.472 5.022 4.550 -0.001 0.000 0.336 82 Y C -0.177 175.630 175.900 -0.156 0.000 1.035 82 Y CA -1.080 56.958 58.100 -0.103 0.000 1.165 82 Y CB 1.118 39.486 38.460 -0.152 0.000 1.181 82 Y HN 0.370 nan 8.280 nan 0.000 0.494 83 L N 4.621 125.833 121.223 -0.020 0.000 2.343 83 L HA 0.758 5.098 4.340 -0.001 0.000 0.278 83 L C -1.441 175.279 176.870 -0.250 0.000 0.996 83 L CA -0.626 54.110 54.840 -0.173 0.000 0.831 83 L CB 1.347 43.259 42.059 -0.246 0.000 1.232 83 L HN 0.361 nan 8.230 nan 0.000 0.413 84 V N 6.713 126.357 119.914 -0.449 0.000 2.444 84 V HA 0.549 4.669 4.120 -0.001 0.000 0.294 84 V C -0.113 175.739 176.094 -0.403 0.000 1.022 84 V CA -0.396 61.591 62.300 -0.521 0.000 0.850 84 V CB 1.619 32.844 31.823 -0.997 0.000 0.992 84 V HN 0.629 nan 8.190 nan 0.000 0.426 85 I N 5.668 126.096 120.570 -0.237 0.000 2.569 85 I HA 0.705 4.874 4.170 -0.001 0.000 0.296 85 I C -0.027 175.965 176.117 -0.210 0.000 1.028 85 I CA -0.760 60.445 61.300 -0.158 0.000 1.082 85 I CB 2.056 40.068 38.000 0.021 0.000 1.264 85 I HN 0.682 nan 8.210 nan 0.000 0.429 86 R N 3.294 123.638 120.500 -0.260 0.000 2.888 86 R HA 0.809 5.148 4.340 -0.001 0.000 0.266 86 R C -0.451 175.765 176.300 -0.139 0.000 1.020 86 R CA -0.811 55.110 56.100 -0.299 0.000 0.963 86 R CB 1.621 31.564 30.300 -0.595 0.000 1.197 86 R HN 0.651 nan 8.270 nan 0.000 0.481 87 G N -0.760 108.008 108.800 -0.053 0.000 2.477 87 G HA2 0.330 4.289 3.960 -0.001 0.000 0.304 87 G HA3 0.330 4.289 3.960 -0.001 0.000 0.304 87 G C 0.500 175.423 174.900 0.038 0.000 1.175 87 G CA -0.296 44.828 45.100 0.040 0.000 0.907 87 G HN 0.711 nan 8.290 nan 0.000 0.509 88 T N -2.861 111.702 114.554 0.015 0.000 3.044 88 T HA 0.189 4.539 4.350 -0.001 0.000 0.260 88 T C 0.576 175.264 174.700 -0.020 0.000 1.019 88 T CA -0.193 61.903 62.100 -0.007 0.000 0.921 88 T CB -0.204 68.651 68.868 -0.021 0.000 1.053 88 T HN 0.490 nan 8.240 nan 0.000 0.533 89 H N 3.346 122.482 119.070 0.109 0.000 2.897 89 H HA 0.289 4.844 4.556 -0.001 0.000 0.347 89 H C 1.042 176.438 175.328 0.114 0.000 1.068 89 H CA 0.412 56.523 56.048 0.105 0.000 1.426 89 H CB 0.813 30.641 29.762 0.109 0.000 1.410 89 H HN 0.493 nan 8.280 nan 0.000 0.597 90 S N 2.618 118.447 115.700 0.216 0.000 2.566 90 S HA -0.001 4.469 4.470 -0.001 0.000 0.280 90 S C 1.621 176.329 174.600 0.181 0.000 1.343 90 S CA -0.686 57.616 58.200 0.170 0.000 1.036 90 S CB 0.520 63.795 63.200 0.125 0.000 0.866 90 S HN 0.582 nan 8.310 nan 0.000 0.526 91 L N 1.046 122.372 121.223 0.171 0.000 2.141 91 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 91 L C 3.016 179.971 176.870 0.142 0.000 1.094 91 L CA 1.492 56.443 54.840 0.185 0.000 0.763 91 L CB -0.677 41.497 42.059 0.192 0.000 0.908 91 L HN 0.869 nan 8.230 nan 0.000 0.437 92 E N 0.933 121.198 120.200 0.109 0.000 2.086 92 E HA -0.289 4.061 4.350 -0.001 0.000 0.200 92 E C 1.487 178.132 176.600 0.074 0.000 1.012 92 E CA 2.046 58.495 56.400 0.083 0.000 0.812 92 E CB -0.077 29.665 29.700 0.070 0.000 0.743 92 E HN 0.482 nan 8.360 nan 0.000 0.453 93 D N -0.033 120.419 120.400 0.086 0.000 2.103 93 D HA -0.091 4.548 4.640 -0.001 0.000 0.199 93 D C 2.216 178.538 176.300 0.038 0.000 0.978 93 D CA 1.208 55.248 54.000 0.066 0.000 0.829 93 D CB -0.117 40.737 40.800 0.089 0.000 0.981 93 D HN 0.109 nan 8.370 nan 0.000 0.464 94 V N 2.189 122.138 119.914 0.059 0.000 2.317 94 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 94 V C 2.481 178.568 176.094 -0.013 0.000 1.065 94 V CA 1.843 64.158 62.300 0.025 0.000 1.049 94 V CB -0.740 31.125 31.823 0.070 0.000 0.651 94 V HN 0.271 nan 8.190 nan 0.000 0.450 95 I N -0.659 119.910 120.570 -0.001 0.000 3.578 95 I HA 0.056 4.225 4.170 -0.001 0.000 0.295 95 I C 1.724 177.848 176.117 0.012 0.000 1.280 95 I CA 1.457 62.745 61.300 -0.020 0.000 1.347 95 I CB -0.488 37.511 38.000 -0.003 0.000 1.051 95 I HN 0.355 nan 8.210 nan 0.000 0.460 96 T N -4.565 110.001 114.554 0.021 0.000 2.980 96 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 96 T C 0.522 175.234 174.700 0.020 0.000 0.962 96 T CA -0.034 62.081 62.100 0.025 0.000 0.932 96 T CB -0.229 68.656 68.868 0.028 0.000 1.188 96 T HN 0.213 nan 8.240 nan 0.000 0.500 97 D N 1.379 121.787 120.400 0.014 0.000 2.456 97 D HA 0.308 4.948 4.640 -0.001 0.000 0.219 97 D C 0.964 177.270 176.300 0.010 0.000 1.126 97 D CA -0.753 53.251 54.000 0.006 0.000 0.890 97 D CB 0.733 41.530 40.800 -0.005 0.000 1.025 97 D HN 0.282 nan 8.370 nan 0.000 0.511 98 I N 3.682 124.262 120.570 0.017 0.000 2.530 98 I HA -0.252 3.917 4.170 -0.001 0.000 0.257 98 I C 1.911 178.049 176.117 0.036 0.000 1.179 98 I CA 0.982 62.304 61.300 0.038 0.000 1.440 98 I CB 0.238 38.237 38.000 -0.001 0.000 1.087 98 I HN 0.254 nan 8.210 nan 0.000 0.440 99 R N 0.573 121.074 120.500 0.001 0.000 2.117 99 R HA -0.174 4.166 4.340 -0.001 0.000 0.243 99 R C 2.145 178.457 176.300 0.020 0.000 1.143 99 R CA 1.999 58.097 56.100 -0.003 0.000 0.968 99 R CB -0.428 29.864 30.300 -0.013 0.000 0.863 99 R HN 0.432 nan 8.270 nan 0.000 0.444 100 I N -0.177 120.394 120.570 0.002 0.000 2.264 100 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 100 I C 1.865 178.066 176.117 0.139 0.000 1.111 100 I CA 1.018 62.319 61.300 0.001 0.000 1.382 100 I CB -0.127 37.798 38.000 -0.124 0.000 1.060 100 I HN 0.199 nan 8.210 nan 0.000 0.418 101 M N -0.555 119.141 119.600 0.160 0.000 2.447 101 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 101 M C 1.411 177.880 176.300 0.283 0.000 1.095 101 M CA 1.263 56.691 55.300 0.213 0.000 1.125 101 M CB -0.713 32.021 32.600 0.225 0.000 1.389 101 M HN 0.264 nan 8.290 nan 0.000 0.459 102 Q N 0.618 120.571 119.800 0.255 0.000 2.294 102 Q HA 0.375 4.714 4.340 -0.001 0.000 0.256 102 Q C 0.080 176.089 176.000 0.015 0.000 0.907 102 Q CA -0.462 55.486 55.803 0.242 0.000 0.954 102 Q CB -0.071 28.703 28.738 0.059 0.000 1.102 102 Q HN 0.306 nan 8.270 nan 0.000 0.429 103 A N 1.644 124.284 122.820 -0.299 0.000 2.366 103 A HA 0.416 4.736 4.320 -0.001 0.000 0.249 103 A C -2.178 175.269 177.584 -0.229 0.000 1.084 103 A CA -1.118 50.641 52.037 -0.464 0.000 0.794 103 A CB 0.028 18.386 19.000 -1.069 0.000 1.034 103 A HN 0.096 nan 8.150 nan 0.000 0.491 104 P HA 0.409 nan 4.420 nan 0.000 0.274 104 P C -0.144 177.094 177.300 -0.103 0.000 1.237 104 P CA -0.189 62.862 63.100 -0.082 0.000 0.793 104 P CB 0.327 31.985 31.700 -0.071 0.000 0.977 105 L N 1.925 123.082 121.223 -0.111 0.000 2.367 105 L HA 0.494 4.834 4.340 -0.001 0.000 0.275 105 L C 0.674 177.492 176.870 -0.087 0.000 1.129 105 L CA 0.333 55.089 54.840 -0.141 0.000 0.839 105 L CB -0.613 41.299 42.059 -0.245 0.000 1.133 105 L HN 0.383 nan 8.230 nan 0.000 0.453 106 T N 2.609 117.128 114.554 -0.057 0.000 2.893 106 T HA 0.354 4.703 4.350 -0.001 0.000 0.291 106 T C 0.121 174.821 174.700 -0.000 0.000 1.028 106 T CA -0.535 61.551 62.100 -0.022 0.000 0.995 106 T CB 1.095 69.965 68.868 0.003 0.000 1.051 106 T HN 0.889 nan 8.240 nan 0.000 0.470 107 N N 1.688 120.387 118.700 -0.001 0.000 2.454 107 N HA 0.007 4.747 4.740 -0.001 0.000 0.260 107 N C 0.494 176.043 175.510 0.066 0.000 1.218 107 N CA 0.077 53.135 53.050 0.013 0.000 0.904 107 N CB 0.357 38.831 38.487 -0.022 0.000 1.065 107 N HN 0.530 nan 8.380 nan 0.000 0.462 108 F N 3.404 123.303 119.950 -0.083 0.000 2.451 108 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 108 F C 1.840 177.595 175.800 -0.075 0.000 1.101 108 F CA 0.894 58.854 58.000 -0.067 0.000 1.436 108 F CB -0.085 38.889 39.000 -0.044 0.000 1.074 108 F HN 0.603 nan 8.300 nan 0.000 0.553 109 D N 0.124 120.417 120.400 -0.178 0.000 2.310 109 D HA -0.212 4.428 4.640 -0.001 0.000 0.212 109 D C 1.721 177.897 176.300 -0.207 0.000 0.965 109 D CA 1.222 55.077 54.000 -0.242 0.000 0.879 109 D CB -0.985 39.722 40.800 -0.155 0.000 0.921 109 D HN 0.432 nan 8.370 nan 0.000 0.510 110 L N -0.225 120.914 121.223 -0.140 0.000 2.554 110 L HA 0.272 4.612 4.340 -0.001 0.000 0.226 110 L C 1.364 178.177 176.870 -0.094 0.000 1.137 110 L CA -0.086 54.698 54.840 -0.093 0.000 0.863 110 L CB -0.381 41.655 42.059 -0.038 0.000 0.985 110 L HN 0.007 nan 8.230 nan 0.000 0.451 111 A N 0.824 123.544 122.820 -0.167 0.000 2.407 111 A HA 0.569 4.889 4.320 -0.001 0.000 0.248 111 A C 0.689 178.179 177.584 -0.156 0.000 1.082 111 A CA -0.117 51.870 52.037 -0.083 0.000 0.785 111 A CB 0.249 19.186 19.000 -0.104 0.000 1.020 111 A HN 0.229 nan 8.150 nan 0.000 0.489 112 A N 1.723 124.470 122.820 -0.121 0.000 2.561 112 A HA 0.346 4.665 4.320 -0.001 0.000 0.234 112 A C 1.045 178.324 177.584 -0.509 0.000 1.055 112 A CA 0.739 52.537 52.037 -0.399 0.000 0.756 112 A CB -0.500 18.081 19.000 -0.698 0.000 0.986 112 A HN 1.652 nan 8.150 nan 0.000 0.505 113 N N -1.205 117.207 118.700 -0.480 0.000 2.741 113 N HA -0.138 4.602 4.740 -0.001 0.000 0.251 113 N C -0.610 174.761 175.510 -0.233 0.000 1.112 113 N CA 1.279 54.126 53.050 -0.338 0.000 0.750 113 N CB -0.964 37.265 38.487 -0.429 0.000 1.119 113 N HN 0.513 nan 8.380 nan 0.000 0.561 114 I N 1.054 121.456 120.570 -0.280 0.000 2.405 114 I HA 0.205 4.375 4.170 -0.001 0.000 0.280 114 I C 0.861 176.848 176.117 -0.216 0.000 1.027 114 I CA -0.751 60.369 61.300 -0.301 0.000 1.161 114 I CB 0.579 38.196 38.000 -0.639 0.000 1.300 114 I HN 0.178 nan 8.210 nan 0.000 0.463 115 S N 3.871 119.491 115.700 -0.133 0.000 2.580 115 S HA 0.078 4.548 4.470 -0.001 0.000 0.266 115 S C 1.319 175.856 174.600 -0.105 0.000 1.354 115 S CA -0.148 57.994 58.200 -0.097 0.000 1.008 115 S CB 0.624 63.791 63.200 -0.056 0.000 0.898 115 S HN 0.645 nan 8.310 nan 0.000 0.555 116 S N 0.129 115.780 115.700 -0.083 0.000 2.474 116 S HA -0.059 4.410 4.470 -0.001 0.000 0.235 116 S C 1.436 175.993 174.600 -0.072 0.000 0.997 116 S CA 0.878 59.030 58.200 -0.080 0.000 0.949 116 S CB -0.960 62.203 63.200 -0.061 0.000 0.766 116 S HN 1.054 nan 8.310 nan 0.000 0.517 117 T N -2.805 111.716 114.554 -0.054 0.000 3.043 117 T HA 0.618 4.967 4.350 -0.001 0.000 0.272 117 T C 1.522 176.214 174.700 -0.013 0.000 0.990 117 T CA 0.204 62.282 62.100 -0.036 0.000 0.897 117 T CB 0.223 69.081 68.868 -0.016 0.000 1.111 117 T HN 0.315 nan 8.240 nan 0.000 0.529 118 A N 2.185 124.995 122.820 -0.016 0.000 2.015 118 A HA 0.235 4.555 4.320 -0.001 0.000 0.219 118 A C 1.527 179.175 177.584 0.107 0.000 1.163 118 A CA 1.089 53.161 52.037 0.058 0.000 0.646 118 A CB -0.796 18.230 19.000 0.043 0.000 0.806 118 A HN 0.660 nan 8.150 nan 0.000 0.448 119 T N -1.899 112.569 114.554 -0.143 0.000 2.948 119 T HA 0.445 4.794 4.350 -0.001 0.000 0.285 119 T C 0.359 174.759 174.700 -0.501 0.000 1.019 119 T CA -0.345 61.389 62.100 -0.609 0.000 1.013 119 T CB 0.778 69.240 68.868 -0.678 0.000 1.117 119 T HN 0.724 nan 8.240 nan 0.000 0.533 120 C N 1.072 119.876 119.300 -0.827 0.000 2.676 120 C HA 0.252 4.711 4.460 -0.001 0.000 0.416 120 C C 1.401 176.256 174.990 -0.224 0.000 1.299 120 C CA -0.440 58.367 59.018 -0.351 0.000 2.048 120 C CB -0.757 26.842 27.740 -0.236 0.000 2.713 120 C HN 0.820 nan 8.230 nan 0.000 0.624 121 D N 0.713 121.047 120.400 -0.110 0.000 2.221 121 D HA -0.089 4.551 4.640 -0.001 0.000 0.204 121 D C 0.917 177.180 176.300 -0.061 0.000 0.982 121 D CA 1.975 55.931 54.000 -0.074 0.000 0.857 121 D CB -0.268 40.508 40.800 -0.041 0.000 0.934 121 D HN 0.889 nan 8.370 nan 0.000 0.475 122 D N -0.617 119.753 120.400 -0.051 0.000 2.643 122 D HA 0.056 4.696 4.640 -0.001 0.000 0.244 122 D C -0.855 175.439 176.300 -0.009 0.000 1.257 122 D CA -0.379 53.606 54.000 -0.025 0.000 0.831 122 D CB -0.271 40.526 40.800 -0.005 0.000 1.043 122 D HN -0.066 nan 8.370 nan 0.000 0.488 123 C N 1.961 121.237 119.300 -0.040 0.000 2.158 123 C HA 0.401 4.861 4.460 -0.001 0.000 0.350 123 C C 0.102 175.128 174.990 0.061 0.000 1.064 123 C CA -0.757 58.280 59.018 0.031 0.000 1.507 123 C CB -1.523 26.129 27.740 -0.146 0.000 1.934 123 C HN 0.325 nan 8.230 nan 0.000 0.479 124 L N 3.832 125.075 121.223 0.033 0.000 2.334 124 L HA 0.837 5.176 4.340 -0.001 0.000 0.273 124 L C -0.367 176.398 176.870 -0.175 0.000 1.013 124 L CA -0.529 54.278 54.840 -0.055 0.000 0.816 124 L CB 1.654 43.661 42.059 -0.087 0.000 1.278 124 L HN 0.186 nan 8.230 nan 0.000 0.431 125 V N 0.415 120.224 119.914 -0.176 0.000 2.841 125 V HA 0.238 4.358 4.120 -0.001 0.000 0.310 125 V C -0.160 175.925 176.094 -0.014 0.000 1.090 125 V CA -0.837 61.320 62.300 -0.237 0.000 0.930 125 V CB 2.018 33.650 31.823 -0.319 0.000 1.014 125 V HN 0.699 nan 8.190 nan 0.000 0.425 126 H N 4.285 123.347 119.070 -0.014 0.000 3.214 126 H HA -0.077 4.478 4.556 -0.001 0.000 0.291 126 H C 1.232 176.464 175.328 -0.160 0.000 0.926 126 H CA 1.367 57.340 56.048 -0.125 0.000 1.409 126 H CB 0.540 29.947 29.762 -0.590 0.000 1.406 126 H HN 0.858 nan 8.280 nan 0.000 0.561 127 N N 3.570 122.158 118.700 -0.186 0.000 2.166 127 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 127 N C 1.870 177.435 175.510 0.092 0.000 1.019 127 N CA 1.128 54.158 53.050 -0.033 0.000 0.856 127 N CB -0.130 38.308 38.487 -0.081 0.000 0.993 127 N HN 0.776 nan 8.380 nan 0.000 0.426 128 G N 0.567 109.423 108.800 0.093 0.000 2.459 128 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 128 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 128 G C 1.155 176.299 174.900 0.407 0.000 1.183 128 G CA 0.607 45.876 45.100 0.282 0.000 0.776 128 G HN 0.263 nan 8.290 nan 0.000 0.552 129 F N 1.049 121.209 119.950 0.349 0.000 2.202 129 F HA 0.044 4.570 4.527 -0.001 0.000 0.301 129 F C 2.603 178.547 175.800 0.240 0.000 1.082 129 F CA -0.286 57.807 58.000 0.155 0.000 1.313 129 F CB -0.922 38.066 39.000 -0.020 0.000 1.024 129 F HN 0.105 nan 8.300 nan 0.000 0.495 130 I N -0.080 120.735 120.570 0.409 0.000 2.179 130 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 130 I C 2.466 178.793 176.117 0.350 0.000 1.088 130 I CA 1.324 62.856 61.300 0.386 0.000 1.357 130 I CB -0.542 37.626 38.000 0.279 0.000 1.051 130 I HN 0.224 nan 8.210 nan 0.000 0.409 131 Q N 0.231 120.195 119.800 0.273 0.000 2.050 131 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 131 Q C 2.393 178.534 176.000 0.234 0.000 0.980 131 Q CA 1.757 57.692 55.803 0.219 0.000 0.840 131 Q CB -0.406 28.454 28.738 0.202 0.000 0.898 131 Q HN 0.426 nan 8.270 nan 0.000 0.424 132 S N 0.997 116.878 115.700 0.302 0.000 2.359 132 S HA -0.221 4.249 4.470 -0.001 0.000 0.223 132 S C 1.745 176.508 174.600 0.273 0.000 1.039 132 S CA 1.752 60.127 58.200 0.293 0.000 1.042 132 S CB -0.597 62.802 63.200 0.332 0.000 0.915 132 S HN 0.480 nan 8.310 nan 0.000 0.439 133 Y N 2.984 123.433 120.300 0.248 0.000 2.097 133 Y HA -0.210 4.340 4.550 -0.001 0.000 0.282 133 Y C 2.103 178.127 175.900 0.206 0.000 1.152 133 Y CA 1.803 60.057 58.100 0.257 0.000 1.136 133 Y CB -0.991 37.631 38.460 0.271 0.000 0.975 133 Y HN 0.125 nan 8.280 nan 0.000 0.498 134 N N 0.812 119.366 118.700 -0.242 0.000 2.037 134 N HA -0.231 4.508 4.740 -0.001 0.000 0.196 134 N C 1.356 176.749 175.510 -0.194 0.000 1.034 134 N CA 1.844 54.715 53.050 -0.299 0.000 0.861 134 N CB -0.560 37.906 38.487 -0.035 0.000 1.039 134 N HN 0.487 nan 8.380 nan 0.000 0.427 135 N N -0.621 118.029 118.700 -0.082 0.000 2.223 135 N HA -0.079 4.660 4.740 -0.001 0.000 0.185 135 N C 1.502 176.854 175.510 -0.264 0.000 1.016 135 N CA 1.147 54.097 53.050 -0.165 0.000 0.863 135 N CB -0.689 37.786 38.487 -0.020 0.000 0.983 135 N HN 0.312 nan 8.380 nan 0.000 0.429 136 T N 0.335 114.806 114.554 -0.139 0.000 2.770 136 T HA -0.111 4.239 4.350 -0.001 0.000 0.263 136 T C 1.707 176.298 174.700 -0.182 0.000 1.039 136 T CA 0.655 62.634 62.100 -0.201 0.000 1.142 136 T CB -0.452 68.486 68.868 0.117 0.000 0.868 136 T HN 0.253 nan 8.240 nan 0.000 0.435 137 Y N 2.883 123.058 120.300 -0.208 0.000 2.114 137 Y HA -0.240 4.310 4.550 -0.001 0.000 0.282 137 Y C 2.264 178.034 175.900 -0.215 0.000 1.165 137 Y CA 1.523 59.497 58.100 -0.210 0.000 1.148 137 Y CB -0.442 37.628 38.460 -0.651 0.000 0.972 137 Y HN 0.111 nan 8.280 nan 0.000 0.504 138 N N 0.176 118.796 118.700 -0.134 0.000 2.166 138 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 138 N C 1.699 177.037 175.510 -0.286 0.000 1.019 138 N CA 1.813 54.761 53.050 -0.171 0.000 0.856 138 N CB -0.353 38.050 38.487 -0.140 0.000 0.993 138 N HN 0.606 nan 8.380 nan 0.000 0.426 139 Q N -0.668 118.893 119.800 -0.398 0.000 2.123 139 Q HA 0.150 4.489 4.340 -0.001 0.000 0.196 139 Q C 1.166 176.934 176.000 -0.388 0.000 0.958 139 Q CA 0.700 56.259 55.803 -0.407 0.000 0.841 139 Q CB 0.415 28.846 28.738 -0.512 0.000 0.915 139 Q HN 0.208 nan 8.270 nan 0.000 0.455 140 I N -0.837 119.422 120.570 -0.518 0.000 4.240 140 I HA 0.195 4.364 4.170 -0.001 0.000 0.331 140 I C 1.418 177.357 176.117 -0.297 0.000 1.381 140 I CA 0.117 61.156 61.300 -0.435 0.000 1.136 140 I CB 0.636 38.210 38.000 -0.710 0.000 1.137 140 I HN 0.114 nan 8.210 nan 0.000 0.411 141 G N 2.027 110.620 108.800 -0.346 0.000 2.480 141 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.216 141 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.216 141 G C -0.582 174.153 174.900 -0.274 0.000 1.200 141 G CA 1.161 46.019 45.100 -0.403 0.000 0.782 141 G HN 0.277 nan 8.290 nan 0.000 0.554 142 P HA -0.017 nan 4.420 nan 0.000 0.217 142 P C 1.689 178.936 177.300 -0.088 0.000 1.150 142 P CA 1.452 64.468 63.100 -0.141 0.000 0.832 142 P CB 0.063 31.690 31.700 -0.123 0.000 0.787 143 K N 0.075 120.419 120.400 -0.093 0.000 2.057 143 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 143 K C 1.886 178.460 176.600 -0.044 0.000 1.050 143 K CA 1.057 57.311 56.287 -0.055 0.000 0.935 143 K CB -1.386 31.087 32.500 -0.043 0.000 0.715 143 K HN -0.024 nan 8.250 nan 0.000 0.439 144 L N 0.832 122.016 121.223 -0.065 0.000 2.042 144 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 144 L C 1.377 178.231 176.870 -0.027 0.000 1.076 144 L CA 2.096 56.907 54.840 -0.049 0.000 0.749 144 L CB -0.656 41.365 42.059 -0.064 0.000 0.893 144 L HN 0.174 nan 8.230 nan 0.000 0.432 145 D N -0.924 119.464 120.400 -0.020 0.000 2.224 145 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 145 D C 2.271 178.579 176.300 0.013 0.000 0.965 145 D CA 1.178 55.188 54.000 0.015 0.000 0.852 145 D CB 0.187 41.011 40.800 0.040 0.000 0.947 145 D HN 0.390 nan 8.370 nan 0.000 0.494 146 S N -0.224 115.471 115.700 -0.008 0.000 2.368 146 S HA -0.088 4.382 4.470 -0.001 0.000 0.225 146 S C 2.221 176.810 174.600 -0.018 0.000 1.030 146 S CA 0.540 58.731 58.200 -0.015 0.000 0.999 146 S CB 0.044 63.231 63.200 -0.021 0.000 0.844 146 S HN 0.101 nan 8.310 nan 0.000 0.459 147 V N 1.670 121.583 119.914 -0.001 0.000 2.667 147 V HA -0.041 4.079 4.120 -0.001 0.000 0.252 147 V C 1.887 178.010 176.094 0.049 0.000 1.065 147 V CA 1.113 63.432 62.300 0.032 0.000 1.083 147 V CB -0.659 31.193 31.823 0.048 0.000 0.692 147 V HN 0.444 nan 8.190 nan 0.000 0.468 148 I N 0.813 121.401 120.570 0.030 0.000 2.353 148 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 148 I C 2.940 179.090 176.117 0.055 0.000 1.119 148 I CA 1.505 62.839 61.300 0.055 0.000 1.417 148 I CB -0.623 37.406 38.000 0.049 0.000 1.078 148 I HN 0.444 nan 8.210 nan 0.000 0.421 149 E N 0.735 120.949 120.200 0.023 0.000 2.077 149 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 149 E C 2.047 178.601 176.600 -0.076 0.000 0.989 149 E CA 1.337 57.733 56.400 -0.007 0.000 0.800 149 E CB -0.729 28.964 29.700 -0.012 0.000 0.746 149 E HN 0.585 nan 8.360 nan 0.000 0.452 150 Q N -1.543 118.168 119.800 -0.147 0.000 2.050 150 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 150 Q C 0.120 175.781 176.000 -0.565 0.000 0.980 150 Q CA 1.372 56.944 55.803 -0.384 0.000 0.840 150 Q CB 0.015 28.445 28.738 -0.513 0.000 0.898 150 Q HN 0.739 nan 8.270 nan 0.000 0.424 151 Y N -0.996 119.176 120.300 -0.214 0.000 2.837 151 Y HA 0.265 4.815 4.550 -0.001 0.000 0.356 151 Y C -1.888 173.955 175.900 -0.096 0.000 1.035 151 Y CA -2.187 55.724 58.100 -0.314 0.000 1.165 151 Y CB 1.027 38.880 38.460 -1.010 0.000 1.147 151 Y HN 0.145 nan 8.280 nan 0.000 0.628 152 P HA -0.065 nan 4.420 nan 0.000 0.228 152 P C 1.014 178.411 177.300 0.161 0.000 1.151 152 P CA 1.937 65.103 63.100 0.110 0.000 0.770 152 P CB 0.280 32.020 31.700 0.068 0.000 0.786 153 D N -3.553 116.981 120.400 0.224 0.000 2.469 153 D HA 0.058 4.698 4.640 -0.001 0.000 0.213 153 D C 0.056 176.521 176.300 0.274 0.000 1.135 153 D CA -0.386 53.744 54.000 0.217 0.000 0.834 153 D CB -0.562 40.343 40.800 0.175 0.000 1.009 153 D HN -0.021 nan 8.370 nan 0.000 0.507 154 Y N 1.283 121.625 120.300 0.069 0.000 2.610 154 Y HA 0.248 4.798 4.550 -0.001 0.000 0.332 154 Y C 1.021 176.925 175.900 0.007 0.000 1.201 154 Y CA -0.524 57.579 58.100 0.005 0.000 1.465 154 Y CB 0.711 39.139 38.460 -0.052 0.000 1.283 154 Y HN 0.209 nan 8.280 nan 0.000 0.563 155 Q N 4.180 124.006 119.800 0.043 0.000 2.293 155 Q HA 0.256 4.596 4.340 -0.001 0.000 0.263 155 Q C -0.799 175.239 176.000 0.063 0.000 1.002 155 Q CA -0.295 55.544 55.803 0.060 0.000 0.910 155 Q CB 0.353 29.120 28.738 0.047 0.000 1.185 155 Q HN 0.612 nan 8.270 nan 0.000 0.401 156 I N 3.171 123.793 120.570 0.086 0.000 2.416 156 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 156 I C -0.050 176.136 176.117 0.114 0.000 1.051 156 I CA -0.349 60.996 61.300 0.074 0.000 1.375 156 I CB 1.059 39.089 38.000 0.051 0.000 1.407 156 I HN 0.576 nan 8.210 nan 0.000 0.516 157 A N 6.928 129.839 122.820 0.151 0.000 2.330 157 A HA 0.724 5.044 4.320 -0.001 0.000 0.313 157 A C -0.699 176.976 177.584 0.151 0.000 1.124 157 A CA -0.485 51.666 52.037 0.190 0.000 0.774 157 A CB 1.330 20.565 19.000 0.393 0.000 1.198 157 A HN 0.455 nan 8.150 nan 0.000 0.465 158 V N 1.912 121.867 119.914 0.068 0.000 2.417 158 V HA 0.750 4.869 4.120 -0.001 0.000 0.291 158 V C 0.325 176.411 176.094 -0.014 0.000 1.024 158 V CA -0.265 62.047 62.300 0.020 0.000 0.861 158 V CB 1.367 33.218 31.823 0.048 0.000 0.985 158 V HN 0.982 nan 8.190 nan 0.000 0.436 159 T N 2.717 117.251 114.554 -0.033 0.000 2.896 159 T HA 0.894 5.244 4.350 -0.001 0.000 0.297 159 T C -0.395 174.258 174.700 -0.077 0.000 1.108 159 T CA 0.097 62.174 62.100 -0.038 0.000 1.004 159 T CB 1.964 70.863 68.868 0.052 0.000 1.159 159 T HN 1.243 nan 8.240 nan 0.000 0.499 160 G N 1.585 110.348 108.800 -0.062 0.000 2.616 160 G HA2 0.414 4.374 3.960 -0.001 0.000 0.294 160 G HA3 0.414 4.374 3.960 -0.001 0.000 0.294 160 G C -1.893 172.986 174.900 -0.035 0.000 1.489 160 G CA -0.677 44.379 45.100 -0.074 0.000 0.836 160 G HN 0.942 nan 8.290 nan 0.000 0.527 161 H N 1.004 119.997 119.070 -0.129 0.000 2.472 161 H HA 0.666 5.221 4.556 -0.001 0.000 0.335 161 H C 0.888 176.167 175.328 -0.082 0.000 1.136 161 H CA 0.715 56.678 56.048 -0.140 0.000 1.264 161 H CB 1.791 31.519 29.762 -0.057 0.000 1.486 161 H HN 1.013 nan 8.280 nan 0.000 0.517 162 S N 1.654 116.980 115.700 -0.622 0.000 3.961 162 S HA -0.300 4.170 4.470 -0.001 0.000 0.627 162 S C 1.311 175.790 174.600 -0.202 0.000 2.148 162 S CA 0.944 58.932 58.200 -0.354 0.000 4.099 162 S CB -1.020 62.010 63.200 -0.283 0.000 0.219 162 S HN 0.569 nan 8.310 nan 0.000 0.744 163 L N 2.554 123.696 121.223 -0.134 0.000 2.201 163 L HA 0.133 4.473 4.340 -0.001 0.000 0.212 163 L C 2.652 179.419 176.870 -0.172 0.000 1.105 163 L CA 2.407 57.121 54.840 -0.210 0.000 0.775 163 L CB -1.743 40.291 42.059 -0.042 0.000 0.913 163 L HN 0.749 nan 8.230 nan 0.000 0.440 164 G N -0.989 107.751 108.800 -0.101 0.000 2.432 164 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.219 164 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.219 164 G C 1.651 176.500 174.900 -0.086 0.000 1.135 164 G CA 0.693 45.746 45.100 -0.078 0.000 0.767 164 G HN 0.496 nan 8.290 nan 0.000 0.550 165 G N 1.130 109.853 108.800 -0.127 0.000 2.402 165 G HA2 0.059 4.019 3.960 -0.001 0.000 0.216 165 G HA3 0.059 4.019 3.960 -0.001 0.000 0.216 165 G C 2.054 176.876 174.900 -0.129 0.000 1.162 165 G CA 1.475 46.506 45.100 -0.116 0.000 0.777 165 G HN 0.593 nan 8.290 nan 0.000 0.539 166 A N 1.427 124.092 122.820 -0.260 0.000 1.873 166 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 166 A C 2.857 180.370 177.584 -0.118 0.000 1.193 166 A CA 2.723 54.545 52.037 -0.357 0.000 0.629 166 A CB -1.042 17.320 19.000 -1.064 0.000 0.826 166 A HN 0.895 nan 8.150 nan 0.000 0.447 167 A N -0.374 122.422 122.820 -0.040 0.000 1.902 167 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 167 A C 2.522 180.248 177.584 0.236 0.000 1.181 167 A CA 2.259 54.403 52.037 0.178 0.000 0.623 167 A CB -1.086 18.045 19.000 0.218 0.000 0.818 167 A HN 1.184 nan 8.150 nan 0.000 0.443 168 A N -0.408 122.484 122.820 0.119 0.000 1.908 168 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 168 A C 2.139 179.797 177.584 0.122 0.000 1.181 168 A CA 1.861 53.966 52.037 0.113 0.000 0.627 168 A CB -0.670 18.340 19.000 0.015 0.000 0.818 168 A HN 0.707 nan 8.150 nan 0.000 0.445 169 L N -0.095 121.162 121.223 0.056 0.000 1.989 169 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 169 L C 2.358 179.285 176.870 0.095 0.000 1.071 169 L CA 1.988 56.844 54.840 0.027 0.000 0.749 169 L CB -0.640 41.431 42.059 0.019 0.000 0.890 169 L HN 0.426 nan 8.230 nan 0.000 0.431 170 L N -1.905 119.385 121.223 0.111 0.000 2.083 170 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 170 L C 2.472 179.348 176.870 0.011 0.000 1.083 170 L CA 1.564 56.419 54.840 0.025 0.000 0.752 170 L CB -0.738 41.317 42.059 -0.007 0.000 0.899 170 L HN 0.234 nan 8.230 nan 0.000 0.433 171 F N 0.717 120.746 119.950 0.132 0.000 2.146 171 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 171 F C 2.403 178.332 175.800 0.214 0.000 1.096 171 F CA 1.249 59.416 58.000 0.278 0.000 1.275 171 F CB -0.322 38.894 39.000 0.361 0.000 1.008 171 F HN 0.023 nan 8.300 nan 0.000 0.480 172 G N 0.623 109.671 108.800 0.414 0.000 2.469 172 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 172 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 172 G C 1.659 176.812 174.900 0.421 0.000 1.150 172 G CA 1.397 46.710 45.100 0.355 0.000 0.763 172 G HN 0.433 nan 8.290 nan 0.000 0.561 173 I N 1.254 122.039 120.570 0.359 0.000 2.226 173 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 173 I C 2.706 178.997 176.117 0.289 0.000 1.100 173 I CA 1.351 62.879 61.300 0.379 0.000 1.374 173 I CB -0.355 37.880 38.000 0.391 0.000 1.057 173 I HN 0.321 nan 8.210 nan 0.000 0.413 174 N N 1.874 120.691 118.700 0.195 0.000 2.043 174 N HA -0.223 4.517 4.740 -0.001 0.000 0.193 174 N C 2.065 177.672 175.510 0.161 0.000 1.037 174 N CA 1.640 54.742 53.050 0.087 0.000 0.851 174 N CB -0.220 38.195 38.487 -0.120 0.000 1.027 174 N HN 0.304 nan 8.380 nan 0.000 0.422 175 L N 0.595 121.960 121.223 0.235 0.000 2.083 175 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 175 L C 2.796 179.814 176.870 0.247 0.000 1.083 175 L CA 1.214 56.241 54.840 0.312 0.000 0.752 175 L CB -0.415 41.836 42.059 0.320 0.000 0.899 175 L HN 0.223 nan 8.230 nan 0.000 0.433 176 K N 0.452 120.933 120.400 0.135 0.000 2.001 176 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 176 K C 1.905 178.465 176.600 -0.067 0.000 1.048 176 K CA 1.818 58.072 56.287 -0.054 0.000 0.932 176 K CB -0.383 31.895 32.500 -0.370 0.000 0.715 176 K HN 0.250 nan 8.250 nan 0.000 0.437 177 V N -1.263 118.648 119.914 -0.004 0.000 2.970 177 V HA -0.054 4.066 4.120 -0.001 0.000 0.260 177 V C 0.513 176.624 176.094 0.028 0.000 1.100 177 V CA 1.812 64.130 62.300 0.031 0.000 1.122 177 V CB -0.806 31.119 31.823 0.169 0.000 0.721 177 V HN 0.260 nan 8.190 nan 0.000 0.483 178 N N 0.847 119.576 118.700 0.048 0.000 2.295 178 N HA 0.471 5.211 4.740 -0.001 0.000 0.221 178 N C 1.209 176.665 175.510 -0.089 0.000 1.129 178 N CA 0.579 53.644 53.050 0.026 0.000 0.836 178 N CB 0.699 39.250 38.487 0.107 0.000 1.040 178 N HN 0.693 nan 8.380 nan 0.000 0.494 179 G N 0.099 108.842 108.800 -0.094 0.000 2.179 179 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 179 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 179 G C 0.102 174.881 174.900 -0.203 0.000 0.977 179 G CA -0.077 44.928 45.100 -0.157 0.000 0.641 179 G HN 0.422 nan 8.290 nan 0.000 0.533 180 H N -0.137 118.951 119.070 0.030 0.000 2.344 180 H HA 0.556 5.112 4.556 -0.001 0.000 0.333 180 H C -0.298 175.040 175.328 0.017 0.000 1.607 180 H CA 0.607 56.683 56.048 0.046 0.000 1.455 180 H CB 1.105 30.921 29.762 0.091 0.000 1.716 180 H HN 0.199 nan 8.280 nan 0.000 0.646 181 D N 0.727 121.236 120.400 0.183 0.000 2.846 181 D HA 0.191 4.831 4.640 -0.001 0.000 0.279 181 D C -2.621 173.752 176.300 0.121 0.000 1.222 181 D CA -1.317 52.736 54.000 0.087 0.000 0.769 181 D CB 0.411 41.241 40.800 0.051 0.000 1.299 181 D HN 0.194 nan 8.370 nan 0.000 0.537 182 P HA 0.251 nan 4.420 nan 0.000 0.276 182 P C -0.518 176.896 177.300 0.189 0.000 1.244 182 P CA -0.799 62.406 63.100 0.176 0.000 0.801 182 P CB 1.257 33.087 31.700 0.218 0.000 1.006 183 L N 2.469 123.787 121.223 0.157 0.000 2.307 183 L HA 0.423 4.762 4.340 -0.001 0.000 0.282 183 L C -0.934 175.980 176.870 0.074 0.000 1.051 183 L CA -0.415 54.512 54.840 0.144 0.000 0.804 183 L CB 1.184 43.321 42.059 0.129 0.000 1.197 183 L HN 0.080 nan 8.230 nan 0.000 0.431 184 V N 5.786 125.727 119.914 0.044 0.000 2.443 184 V HA 0.529 4.649 4.120 -0.001 0.000 0.293 184 V C -0.689 175.383 176.094 -0.036 0.000 1.021 184 V CA -0.609 61.664 62.300 -0.044 0.000 0.848 184 V CB 1.754 33.482 31.823 -0.159 0.000 0.998 184 V HN 0.548 nan 8.190 nan 0.000 0.424 185 V N 4.357 124.206 119.914 -0.108 0.000 2.443 185 V HA 0.610 4.730 4.120 -0.001 0.000 0.293 185 V C 0.219 176.282 176.094 -0.051 0.000 1.021 185 V CA -0.336 61.917 62.300 -0.079 0.000 0.848 185 V CB 2.151 33.775 31.823 -0.331 0.000 0.998 185 V HN 1.007 nan 8.190 nan 0.000 0.424 186 T N 3.286 117.829 114.554 -0.018 0.000 2.940 186 T HA 0.886 5.236 4.350 -0.001 0.000 0.288 186 T C -0.950 173.724 174.700 -0.043 0.000 1.033 186 T CA -0.762 61.314 62.100 -0.041 0.000 1.033 186 T CB 1.826 70.664 68.868 -0.049 0.000 1.079 186 T HN 0.231 nan 8.240 nan 0.000 0.496 187 L N 1.773 122.933 121.223 -0.105 0.000 2.406 187 L HA 0.680 5.019 4.340 -0.001 0.000 0.272 187 L C 1.026 177.622 176.870 -0.457 0.000 0.980 187 L CA -0.211 54.475 54.840 -0.256 0.000 0.831 187 L CB 1.680 43.584 42.059 -0.258 0.000 1.253 187 L HN 1.159 nan 8.230 nan 0.000 0.406 188 G N 1.179 109.701 108.800 -0.462 0.000 2.249 188 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.273 188 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.273 188 G C 0.195 175.081 174.900 -0.023 0.000 1.036 188 G CA 0.304 45.296 45.100 -0.180 0.000 0.824 188 G HN 0.659 nan 8.290 nan 0.000 0.504 189 Q N 0.670 120.454 119.800 -0.027 0.000 2.304 189 Q HA 0.375 4.715 4.340 -0.001 0.000 0.260 189 Q C -1.791 174.249 176.000 0.067 0.000 0.965 189 Q CA -1.714 54.069 55.803 -0.032 0.000 0.898 189 Q CB 1.466 30.190 28.738 -0.022 0.000 1.196 189 Q HN 0.329 nan 8.270 nan 0.000 0.402 190 P HA 0.055 nan 4.420 nan 0.000 0.273 190 P C -0.071 177.212 177.300 -0.027 0.000 1.250 190 P CA -0.064 63.020 63.100 -0.027 0.000 0.793 190 P CB 0.722 32.371 31.700 -0.085 0.000 1.011 191 I N 0.301 120.732 120.570 -0.233 0.000 2.752 191 I HA -0.056 4.114 4.170 -0.001 0.000 0.287 191 I C 1.696 177.773 176.117 -0.067 0.000 1.188 191 I CA 0.146 61.216 61.300 -0.384 0.000 1.427 191 I CB 0.548 38.249 38.000 -0.498 0.000 1.365 191 I HN 0.108 nan 8.210 nan 0.000 0.585 192 V N 4.511 124.474 119.914 0.082 0.000 3.307 192 V HA 0.307 4.426 4.120 -0.001 0.000 0.244 192 V C 0.766 176.890 176.094 0.049 0.000 1.196 192 V CA 0.887 63.291 62.300 0.174 0.000 1.132 192 V CB 0.683 32.584 31.823 0.130 0.000 0.875 192 V HN 0.958 nan 8.190 nan 0.000 0.468 193 G N 0.278 109.133 108.800 0.090 0.000 2.827 193 G HA2 0.408 4.368 3.960 -0.001 0.000 0.296 193 G HA3 0.408 4.368 3.960 -0.001 0.000 0.296 193 G C -1.076 173.924 174.900 0.168 0.000 1.362 193 G CA -0.261 44.803 45.100 -0.061 0.000 0.809 193 G HN 0.240 nan 8.290 nan 0.000 0.522 194 N N -1.006 117.722 118.700 0.047 0.000 2.514 194 N HA 0.510 5.250 4.740 -0.001 0.000 0.299 194 N C 1.533 177.131 175.510 0.146 0.000 1.292 194 N CA 0.278 53.330 53.050 0.004 0.000 0.963 194 N CB 0.599 39.016 38.487 -0.117 0.000 1.124 194 N HN 0.657 nan 8.380 nan 0.000 0.580 195 A N -0.627 122.243 122.820 0.084 0.000 1.902 195 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 195 A C 2.066 179.736 177.584 0.143 0.000 1.181 195 A CA 2.011 54.111 52.037 0.104 0.000 0.623 195 A CB -1.666 17.363 19.000 0.048 0.000 0.818 195 A HN 0.802 nan 8.150 nan 0.000 0.443 196 G N -1.063 107.814 108.800 0.128 0.000 2.446 196 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 196 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 196 G C 1.486 176.529 174.900 0.238 0.000 1.168 196 G CA 1.239 46.426 45.100 0.145 0.000 0.771 196 G HN 0.539 nan 8.290 nan 0.000 0.551 197 F N 2.371 122.383 119.950 0.103 0.000 2.146 197 F HA 0.138 4.664 4.527 -0.001 0.000 0.298 197 F C 2.745 178.700 175.800 0.259 0.000 1.096 197 F CA 1.383 59.485 58.000 0.170 0.000 1.275 197 F CB -0.267 38.780 39.000 0.078 0.000 1.008 197 F HN 0.220 nan 8.300 nan 0.000 0.480 198 A N 0.312 123.272 122.820 0.233 0.000 1.933 198 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 198 A C 1.939 179.578 177.584 0.091 0.000 1.175 198 A CA 2.064 54.172 52.037 0.118 0.000 0.628 198 A CB -1.098 18.035 19.000 0.221 0.000 0.814 198 A HN 0.617 nan 8.150 nan 0.000 0.444 199 N N -2.258 116.539 118.700 0.163 0.000 2.333 199 N HA -0.098 4.641 4.740 -0.001 0.000 0.178 199 N C 1.433 177.037 175.510 0.157 0.000 1.018 199 N CA 0.957 54.115 53.050 0.181 0.000 0.882 199 N CB -0.201 38.415 38.487 0.215 0.000 0.984 199 N HN 0.736 nan 8.380 nan 0.000 0.434 200 W N 1.597 122.887 121.300 -0.017 0.000 2.355 200 W HA -0.131 4.529 4.660 -0.001 0.000 0.309 200 W C 1.690 178.157 176.519 -0.087 0.000 1.206 200 W CA 0.961 58.282 57.345 -0.041 0.000 1.284 200 W CB -0.456 28.987 29.460 -0.027 0.000 1.145 200 W HN -0.239 nan 8.180 nan 0.000 0.502 201 V N 1.171 120.958 119.914 -0.212 0.000 2.407 201 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 201 V C 2.031 178.031 176.094 -0.156 0.000 1.055 201 V CA 2.352 64.440 62.300 -0.353 0.000 1.049 201 V CB -0.968 30.605 31.823 -0.416 0.000 0.662 201 V HN 0.082 nan 8.190 nan 0.000 0.455 202 D N 0.034 120.422 120.400 -0.021 0.000 2.084 202 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 202 D C 2.172 178.507 176.300 0.060 0.000 0.990 202 D CA 1.573 55.672 54.000 0.165 0.000 0.826 202 D CB -0.248 40.653 40.800 0.168 0.000 0.971 202 D HN 0.350 nan 8.370 nan 0.000 0.453 203 K N 0.545 120.913 120.400 -0.053 0.000 2.063 203 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 203 K C 1.981 178.424 176.600 -0.262 0.000 1.048 203 K CA 0.711 56.929 56.287 -0.115 0.000 0.928 203 K CB -0.638 31.809 32.500 -0.088 0.000 0.713 203 K HN 0.041 nan 8.250 nan 0.000 0.442 204 L N -0.363 120.570 121.223 -0.483 0.000 2.012 204 L HA -0.033 4.306 4.340 -0.001 0.000 0.210 204 L C 1.837 178.314 176.870 -0.655 0.000 1.073 204 L CA 1.842 56.286 54.840 -0.661 0.000 0.748 204 L CB -0.413 41.062 42.059 -0.974 0.000 0.891 204 L HN 0.251 nan 8.230 nan 0.000 0.431 205 F N -2.887 116.750 119.950 -0.521 0.000 2.505 205 F HA 0.078 4.604 4.527 -0.001 0.000 0.289 205 F C 1.485 176.874 175.800 -0.685 0.000 1.101 205 F CA 0.440 58.033 58.000 -0.677 0.000 1.446 205 F CB 0.023 38.435 39.000 -0.981 0.000 1.123 205 F HN -0.059 nan 8.300 nan 0.000 0.564 206 F N -1.010 118.932 119.950 -0.014 0.000 2.706 206 F HA 0.416 4.942 4.527 -0.001 0.000 0.308 206 F C 1.870 177.624 175.800 -0.076 0.000 1.095 206 F CA 0.243 58.214 58.000 -0.049 0.000 1.244 206 F CB 0.060 39.023 39.000 -0.060 0.000 1.063 206 F HN 0.014 nan 8.300 nan 0.000 0.582 207 G N 0.677 109.489 108.800 0.020 0.000 2.241 207 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 207 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 207 G C 0.174 175.065 174.900 -0.015 0.000 0.998 207 G CA 0.332 45.416 45.100 -0.025 0.000 0.621 207 G HN 0.531 nan 8.290 nan 0.000 0.519 208 Q N -0.790 119.018 119.800 0.013 0.000 2.633 208 Q HA 0.655 4.995 4.340 -0.001 0.000 0.289 208 Q C -1.028 174.964 176.000 -0.014 0.000 0.940 208 Q CA -0.949 54.850 55.803 -0.007 0.000 0.785 208 Q CB 0.996 29.721 28.738 -0.022 0.000 1.467 208 Q HN 0.265 nan 8.270 nan 0.000 0.401 209 E N 0.970 121.150 120.200 -0.032 0.000 2.404 209 E HA 0.043 4.393 4.350 -0.001 0.000 0.261 209 E C -0.426 175.979 176.600 -0.324 0.000 1.074 209 E CA -0.086 56.261 56.400 -0.087 0.000 0.917 209 E CB 0.318 30.034 29.700 0.027 0.000 0.965 209 E HN 0.740 nan 8.360 nan 0.000 0.433 210 N N 1.346 119.662 118.700 -0.640 0.000 2.705 210 N HA -0.122 4.617 4.740 -0.001 0.000 0.255 210 N C -2.526 172.757 175.510 -0.379 0.000 1.008 210 N CA 0.041 52.622 53.050 -0.782 0.000 0.742 210 N CB -0.561 37.191 38.487 -1.226 0.000 0.906 210 N HN 0.231 nan 8.380 nan 0.000 0.541 211 P HA 0.144 nan 4.420 nan 0.000 0.274 211 P C -0.533 176.601 177.300 -0.277 0.000 1.237 211 P CA -0.168 62.790 63.100 -0.238 0.000 0.793 211 P CB 0.599 32.159 31.700 -0.235 0.000 0.977 212 D N 1.181 121.457 120.400 -0.206 0.000 2.338 212 D HA 0.105 4.745 4.640 -0.001 0.000 0.255 212 D C 0.625 176.779 176.300 -0.244 0.000 1.237 212 D CA -0.273 53.620 54.000 -0.179 0.000 0.883 212 D CB -0.000 40.738 40.800 -0.103 0.000 1.087 212 D HN 0.096 nan 8.370 nan 0.000 0.485 213 V N 1.686 121.430 119.914 -0.284 0.000 3.085 213 V HA 0.151 4.270 4.120 -0.001 0.000 0.345 213 V C 1.520 177.532 176.094 -0.137 0.000 1.397 213 V CA 0.291 62.391 62.300 -0.334 0.000 1.165 213 V CB -0.387 31.082 31.823 -0.589 0.000 1.153 213 V HN 0.451 nan 8.190 nan 0.000 0.495 214 S N 0.286 115.939 115.700 -0.078 0.000 2.447 214 S HA 0.071 4.541 4.470 -0.001 0.000 0.233 214 S C 0.797 175.429 174.600 0.054 0.000 1.006 214 S CA 0.453 58.647 58.200 -0.011 0.000 0.957 214 S CB -0.369 62.822 63.200 -0.014 0.000 0.773 214 S HN 0.777 nan 8.310 nan 0.000 0.507 215 K N 1.054 121.492 120.400 0.064 0.000 2.259 215 K HA 0.620 4.940 4.320 -0.001 0.000 0.249 215 K C -1.235 175.480 176.600 0.193 0.000 0.942 215 K CA -0.886 55.468 56.287 0.112 0.000 0.816 215 K CB 2.329 34.871 32.500 0.069 0.000 1.155 215 K HN -0.037 nan 8.250 nan 0.000 0.428 216 V N 1.684 121.738 119.914 0.233 0.000 2.607 216 V HA 0.372 4.492 4.120 -0.001 0.000 0.289 216 V C 0.148 176.287 176.094 0.075 0.000 1.053 216 V CA -0.273 62.176 62.300 0.249 0.000 0.996 216 V CB 1.011 32.904 31.823 0.116 0.000 0.995 216 V HN 1.033 nan 8.190 nan 0.000 0.476 217 S N 3.233 118.966 115.700 0.054 0.000 2.587 217 S HA 0.426 4.895 4.470 -0.001 0.000 0.269 217 S C 0.205 174.780 174.600 -0.041 0.000 1.154 217 S CA -0.946 57.245 58.200 -0.016 0.000 0.824 217 S CB 1.803 65.017 63.200 0.023 0.000 1.118 217 S HN 0.441 nan 8.310 nan 0.000 0.462 218 K N 0.906 121.269 120.400 -0.061 0.000 2.103 218 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 218 K C 1.353 177.960 176.600 0.011 0.000 1.048 218 K CA 2.135 58.392 56.287 -0.050 0.000 0.930 218 K CB -0.511 31.965 32.500 -0.040 0.000 0.716 218 K HN 0.871 nan 8.250 nan 0.000 0.444 219 D N 0.181 120.596 120.400 0.025 0.000 2.347 219 D HA -0.106 4.534 4.640 -0.001 0.000 0.213 219 D C 0.845 177.183 176.300 0.063 0.000 0.985 219 D CA 0.162 54.184 54.000 0.038 0.000 0.879 219 D CB -0.186 40.629 40.800 0.024 0.000 0.919 219 D HN -0.024 nan 8.370 nan 0.000 0.526 220 R N 0.509 121.066 120.500 0.095 0.000 2.490 220 R HA 0.130 4.469 4.340 -0.001 0.000 0.280 220 R C 0.305 176.689 176.300 0.139 0.000 1.077 220 R CA -0.189 55.975 56.100 0.107 0.000 1.065 220 R CB 0.545 30.907 30.300 0.102 0.000 1.003 220 R HN -0.212 nan 8.270 nan 0.000 0.470 221 K N 4.006 124.440 120.400 0.058 0.000 2.477 221 K HA 0.158 4.478 4.320 -0.001 0.000 0.208 221 K C -0.765 175.857 176.600 0.037 0.000 1.117 221 K CA -0.252 56.123 56.287 0.146 0.000 1.039 221 K CB 0.516 33.127 32.500 0.185 0.000 0.937 221 K HN 0.350 nan 8.250 nan 0.000 0.570 222 L N 0.610 121.686 121.223 -0.246 0.000 2.438 222 L HA 0.462 4.801 4.340 -0.001 0.000 0.270 222 L C -1.919 174.770 176.870 -0.301 0.000 0.972 222 L CA -0.792 53.841 54.840 -0.346 0.000 0.831 222 L CB 1.167 42.758 42.059 -0.780 0.000 1.273 222 L HN 0.018 nan 8.230 nan 0.000 0.405 223 Y N 4.033 124.382 120.300 0.081 0.000 2.386 223 Y HA 0.597 5.146 4.550 -0.001 0.000 0.334 223 Y C -0.147 175.766 175.900 0.022 0.000 1.002 223 Y CA -0.767 57.420 58.100 0.145 0.000 1.068 223 Y CB 2.143 40.783 38.460 0.300 0.000 1.203 223 Y HN 0.357 nan 8.280 nan 0.000 0.443 224 R N 4.288 124.862 120.500 0.123 0.000 2.272 224 R HA 0.504 4.844 4.340 -0.001 0.000 0.323 224 R C -1.093 175.226 176.300 0.032 0.000 1.002 224 R CA -0.473 55.645 56.100 0.029 0.000 0.900 224 R CB 0.993 31.259 30.300 -0.056 0.000 1.151 224 R HN 0.652 nan 8.270 nan 0.000 0.507 225 I N 2.937 123.535 120.570 0.047 0.000 2.441 225 I HA 0.144 4.313 4.170 -0.001 0.000 0.287 225 I C 0.832 177.098 176.117 0.248 0.000 1.049 225 I CA 0.037 61.389 61.300 0.087 0.000 1.381 225 I CB 1.295 39.363 38.000 0.113 0.000 1.409 225 I HN 0.527 nan 8.210 nan 0.000 0.523 226 T N 1.409 116.145 114.554 0.304 0.000 2.916 226 T HA 0.491 4.840 4.350 -0.001 0.000 0.292 226 T C -0.874 173.996 174.700 0.283 0.000 1.055 226 T CA -0.825 61.541 62.100 0.443 0.000 1.009 226 T CB 2.021 71.109 68.868 0.367 0.000 1.118 226 T HN 0.568 nan 8.240 nan 0.000 0.497 227 H N 0.804 119.881 119.070 0.012 0.000 2.538 227 H HA 0.499 5.055 4.556 -0.001 0.000 0.353 227 H C 0.116 175.319 175.328 -0.208 0.000 1.109 227 H CA -1.024 54.745 56.048 -0.464 0.000 1.192 227 H CB 1.488 30.642 29.762 -1.014 0.000 1.555 227 H HN 0.822 nan 8.280 nan 0.000 0.518 228 R N 2.649 122.640 120.500 -0.848 0.000 2.494 228 R HA 0.088 4.428 4.340 -0.001 0.000 0.291 228 R C 0.640 176.619 176.300 -0.536 0.000 0.953 228 R CA 1.729 57.538 56.100 -0.486 0.000 1.098 228 R CB -0.550 29.473 30.300 -0.462 0.000 0.911 228 R HN 1.127 nan 8.270 nan 0.000 0.407 229 G N 3.237 111.941 108.800 -0.159 0.000 2.199 229 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 229 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 229 G C -0.126 174.746 174.900 -0.047 0.000 0.982 229 G CA 0.355 45.384 45.100 -0.119 0.000 0.632 229 G HN 0.743 nan 8.290 nan 0.000 0.529 230 D N 0.251 120.646 120.400 -0.009 0.000 2.339 230 D HA 0.398 5.038 4.640 -0.001 0.000 0.256 230 D C 1.409 177.784 176.300 0.125 0.000 1.214 230 D CA -0.429 53.656 54.000 0.143 0.000 0.877 230 D CB 0.613 41.614 40.800 0.336 0.000 1.111 230 D HN 0.128 nan 8.370 nan 0.000 0.478 231 I N 4.366 124.984 120.570 0.079 0.000 2.928 231 I HA -0.145 4.025 4.170 -0.001 0.000 0.266 231 I C 1.667 177.813 176.117 0.049 0.000 1.234 231 I CA 0.605 61.939 61.300 0.056 0.000 1.483 231 I CB 0.345 38.371 38.000 0.044 0.000 1.097 231 I HN 0.344 nan 8.210 nan 0.000 0.455 232 V N 2.241 122.158 119.914 0.005 0.000 2.287 232 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 232 V C -0.432 175.696 176.094 0.056 0.000 1.053 232 V CA 1.992 64.257 62.300 -0.058 0.000 1.027 232 V CB -2.052 29.573 31.823 -0.331 0.000 0.646 232 V HN 0.347 nan 8.190 nan 0.000 0.447 233 P HA -0.094 nan 4.420 nan 0.000 0.236 233 P C 1.139 178.602 177.300 0.271 0.000 1.172 233 P CA 1.088 64.350 63.100 0.269 0.000 0.759 233 P CB -0.141 31.723 31.700 0.274 0.000 0.843 234 Q N -0.953 118.925 119.800 0.129 0.000 2.282 234 Q HA 0.164 4.503 4.340 -0.001 0.000 0.206 234 Q C 0.342 176.386 176.000 0.073 0.000 0.878 234 Q CA 0.012 55.859 55.803 0.075 0.000 0.944 234 Q CB 0.674 29.425 28.738 0.022 0.000 1.100 234 Q HN 0.147 nan 8.270 nan 0.000 0.509 235 V N -3.059 116.868 119.914 0.023 0.000 3.007 235 V HA 0.654 4.773 4.120 -0.001 0.000 0.311 235 V C -2.935 172.986 176.094 -0.288 0.000 1.120 235 V CA -3.029 59.235 62.300 -0.059 0.000 0.980 235 V CB 2.096 33.962 31.823 0.072 0.000 1.033 235 V HN -0.166 nan 8.190 nan 0.000 0.429 236 P HA 0.354 nan 4.420 nan 0.000 0.274 236 P C -0.436 176.288 177.300 -0.959 0.000 1.237 236 P CA -0.041 62.198 63.100 -1.435 0.000 0.793 236 P CB 0.758 31.223 31.700 -2.059 0.000 0.977 237 F N -2.030 117.358 119.950 -0.936 0.000 2.856 237 F HA 0.383 4.909 4.527 -0.001 0.000 0.338 237 F C 0.250 176.019 175.800 -0.051 0.000 1.100 237 F CA -1.138 56.685 58.000 -0.294 0.000 1.150 237 F CB -0.770 38.167 39.000 -0.104 0.000 1.101 237 F HN 0.162 nan 8.300 nan 0.000 0.548 238 W N 0.850 121.984 121.300 -0.277 0.000 2.086 238 W HA 0.513 5.172 4.660 -0.001 0.000 0.355 238 W C 0.494 177.029 176.519 0.027 0.000 1.313 238 W CA -0.515 56.736 57.345 -0.157 0.000 1.358 238 W CB -0.089 29.214 29.460 -0.262 0.000 1.166 238 W HN 0.015 nan 8.180 nan 0.000 0.630 239 D N 0.062 120.589 120.400 0.212 0.000 2.983 239 D HA -0.188 4.452 4.640 -0.001 0.000 0.225 239 D C 1.250 177.492 176.300 -0.097 0.000 1.174 239 D CA 2.353 56.392 54.000 0.065 0.000 0.831 239 D CB -1.483 39.391 40.800 0.123 0.000 1.104 239 D HN 1.330 nan 8.370 nan 0.000 0.421 240 G N -1.188 107.586 108.800 -0.043 0.000 2.176 240 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.232 240 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.232 240 G C 0.167 175.018 174.900 -0.082 0.000 0.986 240 G CA 0.071 45.130 45.100 -0.068 0.000 0.643 240 G HN 0.465 nan 8.290 nan 0.000 0.522 241 Y N 1.690 121.934 120.300 -0.093 0.000 2.526 241 Y HA 0.418 4.967 4.550 -0.001 0.000 0.330 241 Y C 1.046 176.901 175.900 -0.075 0.000 1.156 241 Y CA 1.098 59.113 58.100 -0.142 0.000 1.419 241 Y CB 0.592 38.844 38.460 -0.346 0.000 1.250 241 Y HN 0.614 nan 8.280 nan 0.000 0.540 242 Q N 1.250 121.140 119.800 0.151 0.000 2.578 242 Q HA 0.359 4.699 4.340 -0.001 0.000 0.284 242 Q C -1.689 174.388 176.000 0.128 0.000 0.960 242 Q CA -1.175 54.688 55.803 0.101 0.000 0.809 242 Q CB 1.336 30.142 28.738 0.113 0.000 1.462 242 Q HN 0.559 nan 8.270 nan 0.000 0.392 243 H N 0.185 119.338 119.070 0.139 0.000 2.690 243 H HA 0.257 4.813 4.556 -0.001 0.000 0.365 243 H C 0.570 175.981 175.328 0.139 0.000 1.142 243 H CA 0.053 56.182 56.048 0.135 0.000 1.417 243 H CB 0.987 30.801 29.762 0.087 0.000 1.446 243 H HN 0.914 nan 8.280 nan 0.000 0.599 244 C N 1.197 120.675 119.300 0.297 0.000 2.711 244 C HA 0.470 4.930 4.460 -0.001 0.000 0.306 244 C C 1.001 176.079 174.990 0.146 0.000 1.479 244 C CA -0.865 58.264 59.018 0.184 0.000 2.271 244 C CB 0.017 27.819 27.740 0.103 0.000 2.155 244 C HN 0.679 nan 8.230 nan 0.000 0.674 245 S N -0.649 115.125 115.700 0.123 0.000 2.632 245 S HA 0.632 5.102 4.470 -0.001 0.000 0.267 245 S C 0.833 175.432 174.600 -0.001 0.000 1.276 245 S CA 0.567 58.761 58.200 -0.009 0.000 0.998 245 S CB 0.898 63.994 63.200 -0.173 0.000 0.953 245 S HN 2.218 nan 8.310 nan 0.000 0.547 246 G N 0.858 109.571 108.800 -0.145 0.000 2.157 246 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.118 246 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.118 246 G C -0.335 174.556 174.900 -0.016 0.000 1.032 246 G CA -0.262 44.781 45.100 -0.096 0.000 0.697 246 G HN 0.688 nan 8.290 nan 0.000 0.495 247 E N 0.509 120.679 120.200 -0.050 0.000 2.338 247 E HA 0.489 4.838 4.350 -0.001 0.000 0.272 247 E C -0.233 176.379 176.600 0.020 0.000 1.029 247 E CA -0.413 55.969 56.400 -0.031 0.000 0.872 247 E CB 1.051 30.708 29.700 -0.070 0.000 1.015 247 E HN 0.113 nan 8.360 nan 0.000 0.417 248 V N 5.886 125.816 119.914 0.028 0.000 2.448 248 V HA 0.350 4.469 4.120 -0.001 0.000 0.295 248 V C -0.889 175.252 176.094 0.080 0.000 1.025 248 V CA -0.712 61.580 62.300 -0.014 0.000 0.859 248 V CB 1.112 32.746 31.823 -0.315 0.000 0.988 248 V HN 0.587 nan 8.190 nan 0.000 0.431 249 F N 5.932 125.841 119.950 -0.070 0.000 2.467 249 F HA 0.642 5.168 4.527 -0.001 0.000 0.336 249 F C -0.144 175.628 175.800 -0.047 0.000 1.123 249 F CA -1.159 56.815 58.000 -0.044 0.000 0.964 249 F CB 1.350 40.331 39.000 -0.032 0.000 1.136 249 F HN 0.366 nan 8.300 nan 0.000 0.447 250 I N 5.679 125.903 120.570 -0.576 0.000 2.281 250 I HA 0.124 4.293 4.170 -0.001 0.000 0.293 250 I C -0.170 175.488 176.117 -0.765 0.000 1.085 250 I CA -0.175 60.802 61.300 -0.538 0.000 1.257 250 I CB 0.352 38.038 38.000 -0.523 0.000 1.430 250 I HN 0.438 nan 8.210 nan 0.000 0.489 251 D N 7.697 127.800 120.400 -0.494 0.000 2.741 251 D HA 0.102 4.741 4.640 -0.001 0.000 0.233 251 D C -1.220 175.116 176.300 0.060 0.000 1.160 251 D CA 0.151 53.963 54.000 -0.314 0.000 1.003 251 D CB 0.189 41.022 40.800 0.054 0.000 1.064 251 D HN 0.452 nan 8.370 nan 0.000 0.503 252 W N 3.509 124.670 121.300 -0.231 0.000 3.707 252 W HA 0.169 4.829 4.660 -0.000 0.000 0.294 252 W C -2.414 174.090 176.519 -0.025 0.000 1.248 252 W CA -1.546 55.735 57.345 -0.107 0.000 1.217 252 W CB 1.910 31.310 29.460 -0.101 0.000 1.306 252 W HN -0.042 nan 8.180 nan 0.000 0.532 253 P HA 0.067 nan 4.420 nan 0.000 0.241 253 P C 0.200 177.473 177.300 -0.045 0.000 1.191 253 P CA 0.813 63.780 63.100 -0.220 0.000 0.771 253 P CB 1.373 32.851 31.700 -0.371 0.000 0.929 254 L N -0.265 120.958 121.223 0.001 0.000 2.279 254 L HA 0.457 4.796 4.340 -0.001 0.000 0.262 254 L C 1.147 178.064 176.870 0.078 0.000 1.019 254 L CA -1.778 53.131 54.840 0.116 0.000 0.823 254 L CB 1.744 43.955 42.059 0.254 0.000 1.358 254 L HN -0.219 nan 8.230 nan 0.000 0.432 255 I N -2.103 118.442 120.570 -0.042 0.000 3.381 255 I HA 0.036 4.205 4.170 -0.001 0.000 0.275 255 I C 0.120 176.225 176.117 -0.020 0.000 1.252 255 I CA -0.333 60.871 61.300 -0.159 0.000 1.292 255 I CB 0.006 37.880 38.000 -0.211 0.000 1.396 255 I HN 0.592 nan 8.210 nan 0.000 0.637 256 H N -0.395 118.696 119.070 0.034 0.000 2.527 256 H HA -0.083 4.473 4.556 -0.001 0.000 0.321 256 H C -2.144 173.172 175.328 -0.020 0.000 1.092 256 H CA 0.319 56.422 56.048 0.091 0.000 1.118 256 H CB -1.891 27.919 29.762 0.078 0.000 1.536 256 H HN 0.555 nan 8.280 nan 0.000 0.407 257 P HA 0.113 nan 4.420 nan 0.000 0.271 257 P C -2.230 174.896 177.300 -0.290 0.000 1.218 257 P CA -1.117 61.718 63.100 -0.441 0.000 0.780 257 P CB 0.534 32.076 31.700 -0.265 0.000 0.901 258 P HA -0.056 nan 4.420 nan 0.000 0.267 258 P C 1.124 178.338 177.300 -0.144 0.000 1.201 258 P CA -0.244 62.603 63.100 -0.421 0.000 0.775 258 P CB 0.445 31.823 31.700 -0.536 0.000 0.854 259 L N 3.083 124.195 121.223 -0.185 0.000 2.081 259 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 259 L C 2.305 179.235 176.870 0.100 0.000 1.080 259 L CA 2.603 57.408 54.840 -0.059 0.000 0.754 259 L CB -1.504 40.450 42.059 -0.175 0.000 0.893 259 L HN 0.478 nan 8.230 nan 0.000 0.433 260 S N -1.473 114.242 115.700 0.026 0.000 2.447 260 S HA -0.086 4.384 4.470 -0.001 0.000 0.233 260 S C 1.444 176.179 174.600 0.225 0.000 1.006 260 S CA 1.130 59.389 58.200 0.098 0.000 0.957 260 S CB -0.738 62.465 63.200 0.006 0.000 0.773 260 S HN 0.589 nan 8.310 nan 0.000 0.507 261 N N 0.728 119.510 118.700 0.136 0.000 2.268 261 N HA 0.262 5.002 4.740 -0.001 0.000 0.204 261 N C -0.967 174.609 175.510 0.110 0.000 1.124 261 N CA 0.017 53.157 53.050 0.151 0.000 0.838 261 N CB 0.813 39.408 38.487 0.179 0.000 0.994 261 N HN 0.241 nan 8.380 nan 0.000 0.489 262 V N 1.631 121.648 119.914 0.170 0.000 2.350 262 V HA 0.421 4.541 4.120 -0.001 0.000 0.276 262 V C 0.007 176.216 176.094 0.191 0.000 1.028 262 V CA -0.942 61.444 62.300 0.144 0.000 0.860 262 V CB 1.133 33.094 31.823 0.230 0.000 0.990 262 V HN 0.006 nan 8.190 nan 0.000 0.453 263 V N 3.790 123.789 119.914 0.142 0.000 2.769 263 V HA 0.676 4.795 4.120 -0.001 0.000 0.312 263 V C -0.358 175.809 176.094 0.122 0.000 1.061 263 V CA -1.016 61.355 62.300 0.118 0.000 0.931 263 V CB 2.236 34.092 31.823 0.056 0.000 1.010 263 V HN 0.650 nan 8.190 nan 0.000 0.433 264 M N 3.196 122.861 119.600 0.108 0.000 2.120 264 M HA 0.400 4.880 4.480 -0.001 0.000 0.354 264 M C -0.389 175.931 176.300 0.032 0.000 1.287 264 M CA 0.044 55.402 55.300 0.097 0.000 1.103 264 M CB 0.296 32.974 32.600 0.130 0.000 1.623 264 M HN 0.829 nan 8.290 nan 0.000 0.471 265 c N 3.444 122.049 118.600 0.009 0.000 2.319 265 c HA 0.451 5.021 4.570 -0.001 0.000 0.335 265 c C 0.750 174.799 174.090 -0.068 0.000 1.274 265 c CA -1.058 55.246 56.329 -0.042 0.000 1.806 265 c CB 0.983 43.449 42.510 -0.074 0.000 2.329 265 c HN 0.655 nan 8.230 nan 0.000 0.524 266 Q N 1.260 121.015 119.800 -0.074 0.000 2.312 266 Q HA 0.577 4.917 4.340 -0.001 0.000 0.236 266 Q C 0.540 176.493 176.000 -0.077 0.000 0.965 266 Q CA 0.739 56.486 55.803 -0.092 0.000 0.894 266 Q CB 1.180 29.872 28.738 -0.077 0.000 1.225 266 Q HN 1.239 nan 8.270 nan 0.000 0.478 267 G N 0.671 109.425 108.800 -0.077 0.000 2.699 267 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 267 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 267 G C 0.075 174.981 174.900 0.010 0.000 1.301 267 G CA -0.255 44.839 45.100 -0.010 0.000 0.816 267 G HN 0.591 nan 8.290 nan 0.000 0.595 268 Q N -0.695 119.157 119.800 0.085 0.000 2.331 268 Q HA 0.321 4.660 4.340 -0.001 0.000 0.203 268 Q C 1.330 177.384 176.000 0.091 0.000 0.944 268 Q CA 1.256 57.125 55.803 0.109 0.000 0.892 268 Q CB 0.404 29.245 28.738 0.170 0.000 0.983 268 Q HN 0.638 nan 8.270 nan 0.000 0.482 269 S N 0.208 115.938 115.700 0.050 0.000 2.540 269 S HA 0.485 4.954 4.470 -0.001 0.000 0.275 269 S C -1.737 172.846 174.600 -0.029 0.000 1.123 269 S CA -0.766 57.443 58.200 0.014 0.000 0.907 269 S CB 1.311 64.522 63.200 0.019 0.000 1.081 269 S HN 0.172 nan 8.310 nan 0.000 0.476 270 N N 2.684 121.337 118.700 -0.078 0.000 2.572 270 N HA 0.277 5.017 4.740 -0.001 0.000 0.287 270 N C -0.339 175.076 175.510 -0.158 0.000 1.136 270 N CA -0.357 52.627 53.050 -0.110 0.000 0.900 270 N CB 1.654 40.062 38.487 -0.132 0.000 1.484 270 N HN 0.480 nan 8.380 nan 0.000 0.526 271 K N 0.865 121.193 120.400 -0.120 0.000 2.362 271 K HA 0.104 4.423 4.320 -0.001 0.000 0.200 271 K C 1.303 177.812 176.600 -0.153 0.000 1.046 271 K CA 1.059 57.271 56.287 -0.125 0.000 0.952 271 K CB 0.269 32.722 32.500 -0.079 0.000 0.753 271 K HN 0.511 nan 8.250 nan 0.000 0.466 272 Q N -0.937 118.764 119.800 -0.165 0.000 2.451 272 Q HA 0.034 4.373 4.340 -0.001 0.000 0.206 272 Q C 0.768 176.552 176.000 -0.360 0.000 0.947 272 Q CA 0.394 56.099 55.803 -0.163 0.000 0.937 272 Q CB 0.083 28.764 28.738 -0.096 0.000 1.025 272 Q HN 0.272 nan 8.270 nan 0.000 0.511 273 c N -1.910 116.324 118.600 -0.610 0.000 3.389 273 c HA 0.277 4.847 4.570 -0.001 0.000 0.133 273 c C 2.362 175.603 174.090 -1.414 0.000 2.714 273 c CA -0.064 55.367 56.329 -1.497 0.000 1.946 273 c CB 0.026 41.986 42.510 -0.916 0.000 3.241 273 c HN 0.351 nan 8.230 nan 0.000 0.403 274 S N 0.585 115.724 115.700 -0.935 0.000 2.402 274 S HA -0.087 4.382 4.470 -0.001 0.000 0.229 274 S C 1.735 176.238 174.600 -0.161 0.000 1.021 274 S CA 1.651 59.689 58.200 -0.270 0.000 0.974 274 S CB -0.540 62.672 63.200 0.020 0.000 0.800 274 S HN 0.709 nan 8.310 nan 0.000 0.484 275 A N 0.344 123.052 122.820 -0.187 0.000 2.070 275 A HA 0.191 4.510 4.320 -0.001 0.000 0.220 275 A C 1.910 179.421 177.584 -0.121 0.000 1.159 275 A CA 1.324 53.289 52.037 -0.121 0.000 0.656 275 A CB -0.954 17.986 19.000 -0.101 0.000 0.800 275 A HN 0.615 nan 8.150 nan 0.000 0.453 276 G N -0.348 108.361 108.800 -0.151 0.000 3.448 276 G HA2 0.155 4.114 3.960 -0.001 0.000 0.261 276 G HA3 0.155 4.114 3.960 -0.001 0.000 0.261 276 G C -0.129 174.733 174.900 -0.064 0.000 1.173 276 G CA -0.511 44.526 45.100 -0.106 0.000 0.835 276 G HN 0.305 nan 8.290 nan 0.000 0.534 277 N N 1.188 119.857 118.700 -0.051 0.000 2.427 277 N HA 0.116 4.856 4.740 -0.001 0.000 0.269 277 N C -0.363 175.129 175.510 -0.030 0.000 1.235 277 N CA 0.472 53.511 53.050 -0.018 0.000 0.934 277 N CB 1.189 39.676 38.487 -0.000 0.000 1.121 277 N HN -0.059 nan 8.380 nan 0.000 0.480 278 T N 2.000 116.539 114.554 -0.025 0.000 2.753 278 T HA 0.583 4.933 4.350 -0.001 0.000 0.297 278 T C 0.337 175.024 174.700 -0.021 0.000 0.981 278 T CA -0.614 61.470 62.100 -0.026 0.000 0.956 278 T CB -0.297 68.556 68.868 -0.025 0.000 0.936 278 T HN 0.312 nan 8.240 nan 0.000 0.463 285 V N 0.902 120.846 119.914 0.051 0.000 2.278 285 V HA -0.323 3.796 4.120 -0.001 0.000 0.251 285 V C 2.888 179.053 176.094 0.119 0.000 1.062 285 V CA 2.608 64.950 62.300 0.070 0.000 1.038 285 V CB -1.069 30.784 31.823 0.050 0.000 0.646 285 V HN 0.501 nan 8.190 nan 0.000 0.447 286 I N 0.681 121.314 120.570 0.104 0.000 2.113 286 I HA -0.075 4.095 4.170 -0.001 0.000 0.238 286 I C 2.710 178.910 176.117 0.138 0.000 1.070 286 I CA 2.617 63.993 61.300 0.128 0.000 1.332 286 I CB -1.956 36.093 38.000 0.081 0.000 1.044 286 I HN 0.385 nan 8.210 nan 0.000 0.402 287 G N 0.844 109.699 108.800 0.092 0.000 2.599 287 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.219 287 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.219 287 G C 1.518 176.493 174.900 0.126 0.000 1.193 287 G CA 1.193 46.339 45.100 0.077 0.000 0.778 287 G HN 0.655 nan 8.290 nan 0.000 0.589 288 N N 0.078 118.873 118.700 0.159 0.000 2.223 288 N HA -0.105 4.635 4.740 -0.001 0.000 0.185 288 N C 1.882 177.633 175.510 0.402 0.000 1.016 288 N CA 1.346 54.543 53.050 0.245 0.000 0.863 288 N CB -0.506 38.040 38.487 0.098 0.000 0.983 288 N HN 0.510 nan 8.380 nan 0.000 0.429 289 H N 0.345 119.566 119.070 0.252 0.000 2.495 289 H HA 0.193 4.748 4.556 -0.001 0.000 0.287 289 H C 1.774 177.412 175.328 0.516 0.000 1.033 289 H CA 0.819 57.096 56.048 0.381 0.000 1.307 289 H CB 0.019 29.924 29.762 0.238 0.000 1.401 289 H HN 0.124 nan 8.280 nan 0.000 0.555 290 L N -0.585 120.787 121.223 0.249 0.000 2.354 290 L HA 0.109 4.448 4.340 -0.001 0.000 0.212 290 L C 0.443 177.318 176.870 0.008 0.000 1.091 290 L CA 0.224 55.102 54.840 0.063 0.000 0.828 290 L CB 0.028 42.079 42.059 -0.013 0.000 0.973 290 L HN 0.122 nan 8.230 nan 0.000 0.461 291 Q N 0.545 120.275 119.800 -0.118 0.000 2.534 291 Q HA 0.112 4.452 4.340 -0.001 0.000 0.223 291 Q C -1.342 174.208 176.000 -0.750 0.000 1.239 291 Q CA 0.103 55.661 55.803 -0.409 0.000 0.936 291 Q CB 0.062 28.526 28.738 -0.457 0.000 1.457 291 Q HN 0.205 nan 8.270 nan 0.000 0.547 292 Y N 1.693 121.771 120.300 -0.369 0.000 2.658 292 Y HA 0.172 4.722 4.550 -0.001 0.000 0.362 292 Y C -0.070 175.769 175.900 -0.102 0.000 1.017 292 Y CA -0.632 57.297 58.100 -0.286 0.000 1.134 292 Y CB 0.095 38.486 38.460 -0.115 0.000 1.144 292 Y HN 0.609 nan 8.280 nan 0.000 0.655 293 F N -1.938 117.847 119.950 -0.276 0.000 2.545 293 F HA -0.392 4.134 4.527 -0.001 0.000 0.690 293 F C 0.581 176.077 175.800 -0.506 0.000 0.488 293 F CA 1.347 59.152 58.000 -0.325 0.000 0.791 293 F CB -1.193 37.658 39.000 -0.248 0.000 1.653 293 F HN 0.117 nan 8.300 nan 0.000 0.266 294 V N -2.648 117.175 119.914 -0.151 0.000 3.158 294 V HA 0.775 4.895 4.120 -0.001 0.000 0.315 294 V C 0.242 176.239 176.094 -0.162 0.000 1.148 294 V CA -0.448 61.715 62.300 -0.227 0.000 1.042 294 V CB 1.584 33.340 31.823 -0.111 0.000 1.101 294 V HN 0.095 nan 8.190 nan 0.000 0.448 295 T N 2.720 117.194 114.554 -0.134 0.000 2.738 295 T HA 0.271 4.621 4.350 -0.001 0.000 0.293 295 T C -0.087 174.505 174.700 -0.180 0.000 0.913 295 T CA -0.030 61.988 62.100 -0.136 0.000 1.103 295 T CB -0.227 68.584 68.868 -0.096 0.000 0.880 295 T HN 0.750 nan 8.240 nan 0.000 0.526 296 E N 1.538 121.571 120.200 -0.277 0.000 2.373 296 E HA 0.430 4.779 4.350 -0.001 0.000 0.263 296 E C 1.324 177.582 176.600 -0.570 0.000 1.073 296 E CA 0.206 56.316 56.400 -0.483 0.000 0.894 296 E CB 1.201 30.258 29.700 -1.073 0.000 1.008 296 E HN 0.901 nan 8.360 nan 0.000 0.420 297 G N 0.627 108.799 108.800 -1.048 0.000 2.238 297 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 297 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 297 G C -0.106 174.371 174.900 -0.706 0.000 0.996 297 G CA 0.027 44.348 45.100 -1.298 0.000 0.632 297 G HN 0.354 nan 8.290 nan 0.000 0.503 298 V N 1.037 120.734 119.914 -0.362 0.000 2.483 298 V HA 0.554 4.674 4.120 -0.001 0.000 0.297 298 V C 0.497 176.575 176.094 -0.027 0.000 1.027 298 V CA -0.552 61.669 62.300 -0.130 0.000 0.855 298 V CB 1.489 33.255 31.823 -0.095 0.000 0.995 298 V HN 0.661 nan 8.190 nan 0.000 0.424 299 c N 5.580 124.198 118.600 0.029 0.000 2.482 299 c HA 0.832 5.402 4.570 -0.001 0.000 0.378 299 c C 0.862 174.964 174.090 0.019 0.000 1.284 299 c CA 1.094 57.449 56.329 0.043 0.000 1.826 299 c CB -1.275 41.270 42.510 0.058 0.000 2.473 299 c HN 1.521 nan 8.230 nan 0.000 0.562 300 G N 0.000 108.808 108.800 0.013 0.000 5.446 300 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 300 G CA 0.000 45.106 45.100 0.010 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925