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 3g37_1_W DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEXGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HRKCF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.179 176.300 -0.202 0.000 2.045 1 D CA 0.000 53.851 54.000 -0.249 0.000 0.868 1 D CB 0.000 40.622 40.800 -0.296 0.000 0.688 2 E N 0.334 120.383 120.200 -0.252 0.000 2.398 2 E HA 0.099 4.449 4.350 -0.000 0.000 0.263 2 E C 0.173 176.706 176.600 -0.110 0.000 1.046 2 E CA 0.379 56.695 56.400 -0.140 0.000 0.908 2 E CB 0.607 30.250 29.700 -0.095 0.000 0.963 2 E HN 0.274 nan 8.360 nan 0.000 0.431 3 D N 1.271 121.633 120.400 -0.063 0.000 2.144 3 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 3 D C 0.134 176.410 176.300 -0.040 0.000 0.984 3 D CA 0.905 54.876 54.000 -0.048 0.000 0.834 3 D CB 0.101 40.884 40.800 -0.029 0.000 0.955 3 D HN 0.399 nan 8.370 nan 0.000 0.465 4 E N 0.406 120.590 120.200 -0.026 0.000 2.436 4 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 4 E C -0.307 176.284 176.600 -0.014 0.000 1.063 4 E CA 0.245 56.640 56.400 -0.008 0.000 0.944 4 E CB 0.513 30.224 29.700 0.019 0.000 0.950 4 E HN -0.116 nan 8.360 nan 0.000 0.444 5 T N 2.858 117.415 114.554 0.006 0.000 2.946 5 T HA -0.001 4.349 4.350 -0.000 0.000 0.311 5 T C -0.288 174.428 174.700 0.025 0.000 1.063 5 T CA 0.171 62.282 62.100 0.019 0.000 1.139 5 T CB 0.276 69.170 68.868 0.043 0.000 0.994 5 T HN 0.414 nan 8.240 nan 0.000 0.547 6 T N 3.486 118.041 114.554 0.001 0.000 2.750 6 T HA 0.461 4.811 4.350 -0.000 0.000 0.286 6 T C 0.156 174.888 174.700 0.054 0.000 0.911 6 T CA -0.328 61.738 62.100 -0.057 0.000 1.130 6 T CB -0.142 68.656 68.868 -0.116 0.000 0.873 6 T HN 0.737 nan 8.240 nan 0.000 0.536 7 A N 4.588 127.457 122.820 0.082 0.000 2.333 7 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 7 A C -0.340 177.358 177.584 0.191 0.000 1.239 7 A CA -0.795 51.366 52.037 0.208 0.000 0.896 7 A CB 0.109 19.304 19.000 0.325 0.000 1.421 7 A HN 0.754 nan 8.150 nan 0.000 0.433 8 L N 1.533 122.823 121.223 0.112 0.000 2.455 8 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 8 L C -0.266 176.682 176.870 0.130 0.000 1.174 8 L CA -0.051 54.858 54.840 0.115 0.000 0.869 8 L CB 1.164 43.150 42.059 -0.123 0.000 1.130 8 L HN 0.415 nan 8.230 nan 0.000 0.474 9 V N 3.241 123.240 119.914 0.143 0.000 2.380 9 V HA 0.251 4.370 4.120 -0.000 0.000 0.286 9 V C -0.314 175.925 176.094 0.242 0.000 1.015 9 V CA -0.569 61.810 62.300 0.133 0.000 0.834 9 V CB 1.415 33.237 31.823 -0.001 0.000 1.009 9 V HN 0.801 nan 8.190 nan 0.000 0.428 10 C N 3.311 122.752 119.300 0.235 0.000 2.355 10 C HA 0.553 5.013 4.460 -0.000 0.000 0.332 10 C C 0.161 175.303 174.990 0.254 0.000 1.255 10 C CA -0.431 58.754 59.018 0.278 0.000 1.792 10 C CB 1.234 29.084 27.740 0.182 0.000 2.300 10 C HN 0.900 nan 8.230 nan 0.000 0.515 11 D N 3.094 123.712 120.400 0.363 0.000 2.479 11 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 11 D C -0.060 176.391 176.300 0.252 0.000 1.119 11 D CA -0.097 54.084 54.000 0.301 0.000 0.922 11 D CB 0.000 41.057 40.800 0.428 0.000 1.014 11 D HN 0.465 nan 8.370 nan 0.000 0.510 12 N N 1.757 120.583 118.700 0.209 0.000 2.454 12 N HA 0.431 5.171 4.740 -0.000 0.000 0.254 12 N C 0.321 175.917 175.510 0.143 0.000 1.228 12 N CA 0.461 53.631 53.050 0.200 0.000 0.900 12 N CB 1.429 40.041 38.487 0.207 0.000 1.089 12 N HN 0.526 nan 8.380 nan 0.000 0.449 13 G N -1.233 107.631 108.800 0.106 0.000 2.601 13 G HA2 0.243 4.203 3.960 -0.000 0.000 0.291 13 G HA3 0.243 4.203 3.960 -0.000 0.000 0.291 13 G C 0.156 175.071 174.900 0.026 0.000 1.456 13 G CA -0.469 44.671 45.100 0.067 0.000 0.804 13 G HN 0.397 nan 8.290 nan 0.000 0.499 14 S N -0.777 114.924 115.700 0.001 0.000 2.524 14 S HA 0.235 4.705 4.470 -0.000 0.000 0.216 14 S C 1.767 176.365 174.600 -0.002 0.000 0.987 14 S CA 1.210 59.396 58.200 -0.022 0.000 0.909 14 S CB 0.629 63.797 63.200 -0.053 0.000 0.781 14 S HN 1.117 nan 8.310 nan 0.000 0.521 15 G N 1.438 110.244 108.800 0.011 0.000 2.760 15 G HA2 0.451 4.411 3.960 -0.000 0.000 0.214 15 G HA3 0.451 4.411 3.960 -0.000 0.000 0.214 15 G C 0.103 175.031 174.900 0.045 0.000 1.212 15 G CA -0.268 44.849 45.100 0.030 0.000 0.858 15 G HN 0.411 nan 8.290 nan 0.000 0.611 16 L N 1.957 123.198 121.223 0.028 0.000 2.372 16 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 16 L C -0.747 176.149 176.870 0.043 0.000 0.989 16 L CA -0.818 54.035 54.840 0.021 0.000 0.841 16 L CB 2.516 44.605 42.059 0.050 0.000 1.225 16 L HN -0.112 nan 8.230 nan 0.000 0.414 17 V N 3.747 123.665 119.914 0.006 0.000 2.450 17 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 17 V C 0.369 176.579 176.094 0.192 0.000 1.019 17 V CA 0.043 62.405 62.300 0.103 0.000 1.062 17 V CB 0.070 31.900 31.823 0.011 0.000 0.979 17 V HN 0.648 nan 8.190 nan 0.000 0.477 18 K N 4.083 124.567 120.400 0.139 0.000 2.206 18 K HA 0.856 5.176 4.320 -0.000 0.000 0.264 18 K C -0.229 176.393 176.600 0.036 0.000 0.967 18 K CA -0.296 55.959 56.287 -0.053 0.000 0.844 18 K CB 2.189 34.611 32.500 -0.130 0.000 1.099 18 K HN 0.796 nan 8.250 nan 0.000 0.441 19 A N 1.417 124.156 122.820 -0.136 0.000 2.588 19 A HA 0.928 5.248 4.320 -0.000 0.000 0.290 19 A C -0.676 176.918 177.584 0.015 0.000 1.136 19 A CA -0.190 51.948 52.037 0.169 0.000 0.681 19 A CB 1.862 20.953 19.000 0.152 0.000 1.282 19 A HN 0.784 nan 8.150 nan 0.000 0.421 20 G N -1.591 107.278 108.800 0.114 0.000 2.435 20 G HA2 0.556 4.516 3.960 -0.000 0.000 0.228 20 G HA3 0.556 4.516 3.960 -0.000 0.000 0.228 20 G C -0.712 173.832 174.900 -0.594 0.000 1.198 20 G CA 0.100 44.967 45.100 -0.389 0.000 0.948 20 G HN 0.822 nan 8.290 nan 0.000 0.487 21 F N 0.280 120.360 119.950 0.218 0.000 3.142 21 F HA 0.835 5.362 4.527 -0.000 0.000 0.166 21 F C 0.878 176.720 175.800 0.070 0.000 1.598 21 F CA -0.249 57.810 58.000 0.099 0.000 0.920 21 F CB 0.233 39.256 39.000 0.040 0.000 1.949 21 F HN 0.677 nan 8.300 nan 0.000 0.306 22 A N -0.785 122.186 122.820 0.252 0.000 2.380 22 A HA 0.680 5.000 4.320 -0.000 0.000 0.315 22 A C 0.305 177.944 177.584 0.093 0.000 1.101 22 A CA 0.003 52.099 52.037 0.099 0.000 0.771 22 A CB 1.052 20.099 19.000 0.078 0.000 1.287 22 A HN 1.290 nan 8.150 nan 0.000 0.436 23 G N 0.294 109.111 108.800 0.028 0.000 2.797 23 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.195 23 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.195 23 G C 0.005 174.928 174.900 0.038 0.000 1.026 23 G CA 0.368 45.490 45.100 0.037 0.000 0.759 23 G HN 0.780 nan 8.290 nan 0.000 0.475 24 D N -0.433 120.010 120.400 0.071 0.000 2.569 24 D HA 0.606 5.246 4.640 -0.000 0.000 0.266 24 D C 0.531 176.927 176.300 0.161 0.000 1.164 24 D CA -0.199 53.892 54.000 0.152 0.000 1.071 24 D CB 2.279 43.268 40.800 0.315 0.000 1.183 24 D HN 0.016 nan 8.370 nan 0.000 0.613 25 D N -1.331 119.186 120.400 0.195 0.000 3.105 25 D HA 0.293 4.933 4.640 -0.000 0.000 0.291 25 D C -0.496 175.938 176.300 0.224 0.000 1.218 25 D CA 0.099 54.216 54.000 0.195 0.000 1.029 25 D CB 0.488 41.368 40.800 0.134 0.000 1.207 25 D HN 0.331 nan 8.370 nan 0.000 0.437 26 A N 0.739 123.572 122.820 0.022 0.000 2.325 26 A HA 0.629 4.949 4.320 -0.000 0.000 0.333 26 A C -2.502 174.679 177.584 -0.672 0.000 1.155 26 A CA -1.227 50.541 52.037 -0.449 0.000 0.814 26 A CB 0.832 19.701 19.000 -0.217 0.000 1.206 26 A HN 0.070 nan 8.150 nan 0.000 0.482 27 P HA 0.217 nan 4.420 nan 0.000 0.274 27 P C 0.230 177.030 177.300 -0.834 0.000 1.237 27 P CA -0.392 61.704 63.100 -1.673 0.000 0.793 27 P CB 1.018 31.595 31.700 -1.871 0.000 0.977 28 R N 0.879 120.963 120.500 -0.694 0.000 2.090 28 R HA 0.193 4.533 4.340 -0.000 0.000 0.219 28 R C 0.372 176.486 176.300 -0.312 0.000 1.100 28 R CA 0.704 56.579 56.100 -0.375 0.000 0.991 28 R CB -0.341 29.740 30.300 -0.365 0.000 0.893 28 R HN 0.606 nan 8.270 nan 0.000 0.443 29 A N 1.442 124.054 122.820 -0.346 0.000 2.291 29 A HA 0.527 4.847 4.320 -0.000 0.000 0.311 29 A C -0.747 176.713 177.584 -0.207 0.000 1.224 29 A CA -0.602 51.286 52.037 -0.249 0.000 0.821 29 A CB 1.171 20.041 19.000 -0.215 0.000 1.172 29 A HN 0.038 nan 8.150 nan 0.000 0.494 30 V N 0.949 120.795 119.914 -0.112 0.000 2.524 30 V HA 0.902 5.022 4.120 -0.000 0.000 0.297 30 V C -1.056 175.158 176.094 0.201 0.000 1.035 30 V CA -0.790 61.521 62.300 0.017 0.000 0.867 30 V CB 0.539 32.330 31.823 -0.054 0.000 1.004 30 V HN 1.317 nan 8.190 nan 0.000 0.426 31 F N 4.304 124.229 119.950 -0.043 0.000 2.635 31 F HA 0.981 5.508 4.527 -0.000 0.000 0.314 31 F C -3.296 172.474 175.800 -0.051 0.000 1.119 31 F CA -2.877 55.098 58.000 -0.042 0.000 1.000 31 F CB 1.623 40.605 39.000 -0.031 0.000 1.278 31 F HN 0.429 nan 8.300 nan 0.000 0.446 32 P HA 0.149 nan 4.420 nan 0.000 0.272 32 P C -0.511 176.461 177.300 -0.546 0.000 1.230 32 P CA -0.258 62.699 63.100 -0.239 0.000 0.788 32 P CB 1.049 32.686 31.700 -0.105 0.000 0.949 33 S N 1.514 116.938 115.700 -0.460 0.000 4.139 33 S HA 0.287 4.757 4.470 -0.000 0.000 0.215 33 S C 0.644 174.765 174.600 -0.798 0.000 1.390 33 S CA -0.415 57.440 58.200 -0.576 0.000 0.885 33 S CB -1.519 61.558 63.200 -0.205 0.000 1.560 33 S HN 0.332 nan 8.310 nan 0.000 0.449 34 I N -1.646 118.469 120.570 -0.758 0.000 2.582 34 I HA 0.834 5.003 4.170 -0.000 0.000 0.292 34 I C -1.052 174.867 176.117 -0.330 0.000 1.066 34 I CA -1.227 59.719 61.300 -0.590 0.000 1.053 34 I CB 2.072 39.706 38.000 -0.610 0.000 1.241 34 I HN -0.073 nan 8.210 nan 0.000 0.421 35 V N 3.874 123.652 119.914 -0.226 0.000 2.686 35 V HA 0.879 4.999 4.120 -0.000 0.000 0.306 35 V C 0.102 176.136 176.094 -0.099 0.000 1.065 35 V CA -0.330 61.889 62.300 -0.134 0.000 0.894 35 V CB 1.966 33.727 31.823 -0.104 0.000 1.004 35 V HN 1.068 nan 8.190 nan 0.000 0.424 36 G N 2.519 111.276 108.800 -0.071 0.000 2.719 36 G HA2 0.602 4.562 3.960 -0.000 0.000 0.298 36 G HA3 0.602 4.562 3.960 -0.000 0.000 0.298 36 G C -1.130 173.742 174.900 -0.047 0.000 1.433 36 G CA -1.000 44.072 45.100 -0.048 0.000 1.034 36 G HN 0.518 nan 8.290 nan 0.000 0.517 37 R N 2.782 123.259 120.500 -0.037 0.000 2.446 37 R HA 0.257 4.597 4.340 -0.000 0.000 0.314 37 R C -1.859 174.419 176.300 -0.035 0.000 1.003 37 R CA -1.142 54.935 56.100 -0.038 0.000 1.018 37 R CB 0.389 30.675 30.300 -0.023 0.000 0.945 37 R HN 0.331 nan 8.270 nan 0.000 0.419 38 P HA 0.138 nan 4.420 nan 0.000 0.274 38 P C -0.487 176.807 177.300 -0.010 0.000 1.237 38 P CA -0.244 62.836 63.100 -0.035 0.000 0.793 38 P CB 1.488 33.143 31.700 -0.075 0.000 0.977 39 R N 0.379 120.893 120.500 0.022 0.000 2.610 39 R HA 0.132 4.472 4.340 -0.000 0.000 0.171 39 R C 0.515 176.872 176.300 0.095 0.000 0.892 39 R CA 0.652 56.776 56.100 0.039 0.000 1.086 39 R CB -1.267 29.047 30.300 0.023 0.000 1.320 39 R HN 0.503 nan 8.270 nan 0.000 0.582 40 H N 0.990 120.055 119.070 -0.008 0.000 2.790 40 H HA 0.145 4.701 4.556 -0.000 0.000 0.358 40 H C 0.474 175.798 175.328 -0.007 0.000 1.103 40 H CA 0.472 56.517 56.048 -0.005 0.000 1.426 40 H CB 1.355 31.117 29.762 0.000 0.000 1.424 40 H HN 0.157 nan 8.280 nan 0.000 0.599 41 Q N 2.789 122.604 119.800 0.026 0.000 1.838 41 Q HA 0.101 4.441 4.340 -0.000 0.000 0.242 41 Q C 2.189 177.849 176.000 -0.568 0.000 0.966 41 Q CA 1.627 57.317 55.803 -0.189 0.000 0.870 41 Q CB -0.995 27.710 28.738 -0.055 0.000 0.911 41 Q HN 0.946 nan 8.270 nan 0.000 0.434 42 G N 0.342 108.601 108.800 -0.903 0.000 2.855 42 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.227 42 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.227 42 G C 1.407 176.036 174.900 -0.453 0.000 1.245 42 G CA 2.320 47.031 45.100 -0.649 0.000 0.781 42 G HN 0.336 nan 8.290 nan 0.000 0.666 43 V N 0.987 120.627 119.914 -0.458 0.000 2.379 43 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 43 V C 2.682 178.749 176.094 -0.045 0.000 1.044 43 V CA 2.247 64.512 62.300 -0.058 0.000 1.036 43 V CB -0.465 31.461 31.823 0.172 0.000 0.664 43 V HN 0.534 nan 8.190 nan 0.000 0.453 44 M N -0.137 119.430 119.600 -0.055 0.000 2.175 44 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 44 M C 2.057 178.330 176.300 -0.045 0.000 1.063 44 M CA 1.734 57.024 55.300 -0.015 0.000 1.119 44 M CB -0.090 32.520 32.600 0.017 0.000 1.377 44 M HN 0.180 nan 8.290 nan 0.000 0.415 45 V N 0.766 120.624 119.914 -0.094 0.000 2.223 45 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 45 V C 2.668 178.731 176.094 -0.053 0.000 1.045 45 V CA 2.277 64.533 62.300 -0.074 0.000 1.000 45 V CB -1.814 29.953 31.823 -0.094 0.000 0.635 45 V HN 0.713 nan 8.190 nan 0.000 0.445 46 G N -0.300 108.462 108.800 -0.062 0.000 2.547 46 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 46 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 46 G C 1.240 176.131 174.900 -0.015 0.000 1.140 46 G CA 1.382 46.461 45.100 -0.035 0.000 0.760 46 G HN 0.414 nan 8.290 nan 0.000 0.583 47 M N 0.645 120.241 119.600 -0.008 0.000 2.419 47 M HA 0.319 4.799 4.480 -0.000 0.000 0.252 47 M C 1.603 177.913 176.300 0.016 0.000 1.143 47 M CA 0.463 55.769 55.300 0.009 0.000 0.985 47 M CB 0.539 33.151 32.600 0.021 0.000 1.489 47 M HN 0.327 nan 8.290 nan 0.000 0.484 48 G N -1.403 107.402 108.800 0.009 0.000 4.105 48 G HA2 0.103 4.063 3.960 -0.000 0.000 0.172 48 G HA3 0.103 4.063 3.960 -0.000 0.000 0.172 48 G C 0.675 175.583 174.900 0.013 0.000 1.315 48 G CA 0.566 45.677 45.100 0.020 0.000 0.994 48 G HN 0.147 nan 8.290 nan 0.000 0.441 49 Q N -0.647 119.153 119.800 -0.000 0.000 7.477 49 Q HA -0.152 4.188 4.340 -0.000 0.000 0.351 49 Q C 0.353 176.344 176.000 -0.014 0.000 1.352 49 Q CA 2.099 57.897 55.803 -0.007 0.000 0.510 49 Q CB -1.453 27.284 28.738 -0.002 0.000 0.164 49 Q HN 0.748 nan 8.270 nan 0.000 0.852 50 K N 1.659 122.055 120.400 -0.006 0.000 2.166 50 K HA 0.676 4.996 4.320 -0.000 0.000 0.245 50 K C -0.569 175.980 176.600 -0.085 0.000 0.967 50 K CA -0.145 56.127 56.287 -0.024 0.000 0.863 50 K CB 1.849 34.353 32.500 0.007 0.000 1.107 50 K HN 0.124 nan 8.250 nan 0.000 0.436 51 D N -0.594 119.720 120.400 -0.143 0.000 10.517 51 D HA -0.120 4.520 4.640 -0.000 0.000 0.323 51 D C -1.511 174.566 176.300 -0.372 0.000 3.166 51 D CA -0.130 53.699 54.000 -0.285 0.000 2.744 51 D CB -0.317 40.163 40.800 -0.533 0.000 1.278 51 D HN 0.564 nan 8.370 nan 0.000 0.959 52 S N 0.442 115.916 115.700 -0.377 0.000 2.736 52 S HA 0.518 4.988 4.470 -0.000 0.000 0.285 52 S C -1.403 173.022 174.600 -0.292 0.000 1.163 52 S CA -0.656 57.328 58.200 -0.361 0.000 1.025 52 S CB 0.355 63.452 63.200 -0.171 0.000 1.030 52 S HN 0.322 nan 8.310 nan 0.000 0.486 53 Y N 3.260 123.544 120.300 -0.027 0.000 2.393 53 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 53 Y C 0.662 176.518 175.900 -0.073 0.000 1.029 53 Y CA -0.827 57.252 58.100 -0.035 0.000 1.239 53 Y CB 0.621 39.064 38.460 -0.028 0.000 1.170 53 Y HN 0.282 nan 8.280 nan 0.000 0.515 54 V N 4.457 124.410 119.914 0.065 0.000 2.583 54 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 54 V C 1.216 177.260 176.094 -0.084 0.000 1.051 54 V CA 0.580 62.812 62.300 -0.112 0.000 1.010 54 V CB 0.551 32.126 31.823 -0.414 0.000 0.988 54 V HN 1.160 nan 8.190 nan 0.000 0.478 55 G N 4.351 113.103 108.800 -0.080 0.000 2.868 55 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.368 55 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.368 55 G C 0.907 175.831 174.900 0.039 0.000 1.209 55 G CA 1.139 46.240 45.100 0.003 0.000 1.065 55 G HN 0.698 nan 8.290 nan 0.000 0.679 56 D N 0.572 121.031 120.400 0.098 0.000 2.106 56 D HA -0.054 4.586 4.640 -0.000 0.000 0.191 56 D C 2.282 178.584 176.300 0.003 0.000 0.997 56 D CA 1.744 55.782 54.000 0.064 0.000 0.834 56 D CB -0.251 40.597 40.800 0.080 0.000 0.956 56 D HN 0.674 nan 8.370 nan 0.000 0.448 57 E N -0.807 119.382 120.200 -0.018 0.000 2.474 57 E HA 0.178 4.528 4.350 -0.000 0.000 0.194 57 E C 1.635 178.145 176.600 -0.151 0.000 1.041 57 E CA 0.185 56.518 56.400 -0.112 0.000 0.874 57 E CB 0.227 29.839 29.700 -0.146 0.000 0.914 57 E HN 0.164 nan 8.360 nan 0.000 0.498 58 A N 0.367 123.167 122.820 -0.034 0.000 2.119 58 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 58 A C 1.976 179.538 177.584 -0.035 0.000 1.152 58 A CA 0.810 52.846 52.037 -0.002 0.000 0.708 58 A CB -0.236 18.760 19.000 -0.007 0.000 0.805 58 A HN 0.282 nan 8.150 nan 0.000 0.460 59 Q N -0.226 119.548 119.800 -0.043 0.000 1.993 59 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 59 Q C 2.346 178.322 176.000 -0.039 0.000 0.984 59 Q CA 1.990 57.772 55.803 -0.034 0.000 0.837 59 Q CB -0.239 28.485 28.738 -0.023 0.000 0.902 59 Q HN 0.634 nan 8.270 nan 0.000 0.423 60 S N 0.086 115.746 115.700 -0.066 0.000 2.436 60 S HA -0.105 4.365 4.470 -0.000 0.000 0.215 60 S C 0.209 174.752 174.600 -0.095 0.000 1.047 60 S CA 0.973 59.121 58.200 -0.086 0.000 1.086 60 S CB -0.153 62.973 63.200 -0.124 0.000 1.072 60 S HN 0.235 nan 8.310 nan 0.000 0.411 61 K N 1.455 121.744 120.400 -0.185 0.000 2.276 61 K HA 0.282 4.602 4.320 -0.000 0.000 0.285 61 K C 0.678 177.310 176.600 0.053 0.000 1.062 61 K CA -0.139 56.064 56.287 -0.140 0.000 0.918 61 K CB 0.817 33.039 32.500 -0.463 0.000 1.055 61 K HN 0.589 nan 8.250 nan 0.000 0.477 62 R N 0.644 121.193 120.500 0.082 0.000 2.700 62 R HA 0.033 4.373 4.340 -0.000 0.000 0.151 62 R C 1.301 177.645 176.300 0.072 0.000 0.918 62 R CA -0.003 56.148 56.100 0.084 0.000 1.891 62 R CB -0.323 30.003 30.300 0.043 0.000 1.667 62 R HN 0.511 nan 8.270 nan 0.000 0.523 63 G N 2.427 111.263 108.800 0.060 0.000 3.028 63 G HA2 0.089 4.049 3.960 -0.000 0.000 0.205 63 G HA3 0.089 4.049 3.960 -0.000 0.000 0.205 63 G C 0.966 175.902 174.900 0.060 0.000 1.182 63 G CA 0.802 45.934 45.100 0.053 0.000 0.860 63 G HN 0.508 nan 8.290 nan 0.000 0.507 64 I N -3.836 116.782 120.570 0.079 0.000 4.240 64 I HA 0.488 4.658 4.170 -0.000 0.000 0.331 64 I C 0.491 176.639 176.117 0.052 0.000 1.381 64 I CA -0.281 61.064 61.300 0.075 0.000 1.136 64 I CB 0.207 38.267 38.000 0.099 0.000 1.137 64 I HN -0.129 nan 8.210 nan 0.000 0.411 65 L N -0.129 121.123 121.223 0.050 0.000 2.558 65 L HA 0.656 4.996 4.340 -0.000 0.000 0.260 65 L C -0.145 176.734 176.870 0.014 0.000 1.130 65 L CA -0.787 54.067 54.840 0.023 0.000 1.049 65 L CB 1.355 43.436 42.059 0.037 0.000 1.758 65 L HN -0.115 nan 8.230 nan 0.000 0.555 66 T N 1.962 116.518 114.554 0.003 0.000 2.991 66 T HA 0.414 4.764 4.350 -0.000 0.000 0.347 66 T C -0.780 173.925 174.700 0.008 0.000 1.122 66 T CA -0.281 61.822 62.100 0.005 0.000 1.062 66 T CB 0.546 69.413 68.868 -0.002 0.000 1.043 66 T HN 0.035 nan 8.240 nan 0.000 0.491 67 L N 5.099 126.337 121.223 0.025 0.000 2.288 67 L HA 0.464 4.803 4.340 -0.000 0.000 0.283 67 L C 0.139 177.059 176.870 0.083 0.000 1.072 67 L CA 0.125 54.988 54.840 0.038 0.000 0.862 67 L CB -0.087 42.002 42.059 0.050 0.000 1.245 67 L HN 0.268 nan 8.230 nan 0.000 0.432 68 K N 2.721 123.165 120.400 0.074 0.000 2.395 68 K HA 0.547 4.867 4.320 -0.000 0.000 0.247 68 K C -1.173 175.523 176.600 0.161 0.000 0.973 68 K CA -0.764 55.600 56.287 0.129 0.000 0.828 68 K CB 2.385 34.918 32.500 0.055 0.000 1.272 68 K HN 0.033 nan 8.250 nan 0.000 0.439 69 Y N 0.579 120.828 120.300 -0.085 0.000 2.587 69 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 69 Y C -1.295 174.530 175.900 -0.125 0.000 1.065 69 Y CA -1.854 56.174 58.100 -0.120 0.000 1.126 69 Y CB 1.083 39.469 38.460 -0.123 0.000 1.279 69 Y HN 0.418 nan 8.280 nan 0.000 0.489 70 P HA 0.237 nan 4.420 nan 0.000 0.260 70 P C -0.286 176.947 177.300 -0.111 0.000 1.222 70 P CA 0.636 63.690 63.100 -0.077 0.000 0.843 70 P CB 1.718 33.322 31.700 -0.160 0.000 1.159 71 I N 0.684 121.198 120.570 -0.094 0.000 2.382 71 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 71 I C -0.313 175.754 176.117 -0.084 0.000 1.002 71 I CA -0.771 60.455 61.300 -0.123 0.000 1.135 71 I CB 1.707 39.615 38.000 -0.153 0.000 1.288 71 I HN -0.205 nan 8.210 nan 0.000 0.448 75 I N 2.677 123.238 120.570 -0.014 0.000 2.648 75 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 75 I C 0.666 176.708 176.117 -0.125 0.000 1.153 75 I CA -0.389 60.897 61.300 -0.024 0.000 1.426 75 I CB 0.299 38.353 38.000 0.091 0.000 1.381 75 I HN 0.229 nan 8.210 nan 0.000 0.571 76 I N 4.648 124.977 120.570 -0.402 0.000 2.710 76 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 76 I C 1.713 177.677 176.117 -0.256 0.000 1.181 76 I CA 0.455 61.415 61.300 -0.567 0.000 1.430 76 I CB 0.363 37.672 38.000 -1.151 0.000 1.367 76 I HN 0.708 nan 8.210 nan 0.000 0.577 77 T N 4.398 118.891 114.554 -0.102 0.000 2.755 77 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 77 T C 0.805 175.593 174.700 0.147 0.000 1.044 77 T CA 0.718 62.846 62.100 0.046 0.000 1.154 77 T CB 0.045 68.919 68.868 0.010 0.000 0.866 77 T HN 0.587 nan 8.240 nan 0.000 0.416 78 N N 0.479 119.242 118.700 0.104 0.000 2.408 78 N HA 0.171 4.911 4.740 -0.000 0.000 0.280 78 N C -0.963 174.660 175.510 0.188 0.000 1.002 78 N CA -0.326 52.831 53.050 0.178 0.000 0.907 78 N CB 1.205 39.748 38.487 0.093 0.000 1.161 78 N HN 0.435 nan 8.380 nan 0.000 0.488 79 W N 1.015 122.301 121.300 -0.023 0.000 3.405 79 W HA 0.059 4.719 4.660 -0.000 0.000 0.300 79 W C 1.421 177.898 176.519 -0.069 0.000 1.286 79 W CA -0.480 56.830 57.345 -0.058 0.000 1.762 79 W CB -0.375 29.110 29.460 0.041 0.000 1.087 79 W HN 0.593 nan 8.180 nan 0.000 0.703 80 D N -0.418 120.068 120.400 0.143 0.000 2.106 80 D HA -0.179 4.461 4.640 -0.000 0.000 0.203 80 D C 1.159 177.478 176.300 0.031 0.000 0.977 80 D CA 1.603 55.654 54.000 0.085 0.000 0.844 80 D CB -0.722 40.117 40.800 0.066 0.000 1.002 80 D HN -0.032 nan 8.370 nan 0.000 0.461 81 D N -0.761 119.626 120.400 -0.022 0.000 2.347 81 D HA -0.010 4.630 4.640 -0.000 0.000 0.215 81 D C 1.799 178.006 176.300 -0.155 0.000 0.976 81 D CA 0.241 54.200 54.000 -0.069 0.000 0.884 81 D CB -0.108 40.642 40.800 -0.083 0.000 0.915 81 D HN 0.162 nan 8.370 nan 0.000 0.526 82 M N 0.626 120.082 119.600 -0.239 0.000 2.200 82 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 82 M C 1.825 177.825 176.300 -0.499 0.000 1.066 82 M CA 1.167 56.113 55.300 -0.590 0.000 1.127 82 M CB -0.029 32.080 32.600 -0.819 0.000 1.379 82 M HN -0.156 nan 8.290 nan 0.000 0.420 83 E N 1.017 121.223 120.200 0.010 0.000 2.033 83 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 83 E C 1.703 178.577 176.600 0.456 0.000 1.011 83 E CA 2.190 58.849 56.400 0.432 0.000 0.815 83 E CB -0.249 29.649 29.700 0.330 0.000 0.755 83 E HN 0.730 nan 8.360 nan 0.000 0.451 84 K N 0.056 120.589 120.400 0.222 0.000 2.211 84 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 84 K C 2.429 179.142 176.600 0.188 0.000 1.050 84 K CA 1.003 57.395 56.287 0.176 0.000 0.945 84 K CB -0.325 32.200 32.500 0.041 0.000 0.732 84 K HN 0.162 nan 8.250 nan 0.000 0.451 85 I N 0.713 121.326 120.570 0.072 0.000 2.076 85 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 85 I C 2.255 178.541 176.117 0.281 0.000 1.059 85 I CA 1.517 62.865 61.300 0.079 0.000 1.317 85 I CB -0.316 37.514 38.000 -0.283 0.000 1.037 85 I HN 0.327 nan 8.210 nan 0.000 0.398 86 W N 0.420 121.794 121.300 0.123 0.000 2.342 86 W HA -0.234 4.426 4.660 -0.000 0.000 0.297 86 W C 2.570 178.830 176.519 -0.432 0.000 1.213 86 W CA 1.603 58.828 57.345 -0.200 0.000 1.251 86 W CB -1.545 27.836 29.460 -0.131 0.000 1.136 86 W HN 0.407 nan 8.180 nan 0.000 0.526 87 H N -1.484 117.589 119.070 0.005 0.000 2.353 87 H HA -0.253 4.303 4.556 -0.000 0.000 0.298 87 H C 2.265 177.685 175.328 0.154 0.000 1.103 87 H CA 2.533 58.632 56.048 0.085 0.000 1.293 87 H CB -0.244 29.726 29.762 0.347 0.000 1.372 87 H HN 0.036 nan 8.280 nan 0.000 0.501 88 H N -0.556 118.683 119.070 0.281 0.000 2.290 88 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 88 H C 2.218 177.494 175.328 -0.086 0.000 1.087 88 H CA 2.365 58.484 56.048 0.119 0.000 1.291 88 H CB -0.421 29.389 29.762 0.079 0.000 1.369 88 H HN 0.325 nan 8.280 nan 0.000 0.492 89 T N 0.498 114.996 114.554 -0.093 0.000 2.570 89 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 89 T C 1.692 176.333 174.700 -0.099 0.000 1.071 89 T CA 1.926 63.904 62.100 -0.203 0.000 1.172 89 T CB -0.518 68.248 68.868 -0.172 0.000 0.864 89 T HN 0.174 nan 8.240 nan 0.000 0.421 90 F N -0.054 119.783 119.950 -0.189 0.000 2.098 90 F HA 0.147 4.674 4.527 -0.000 0.000 0.294 90 F C 2.192 177.817 175.800 -0.292 0.000 1.107 90 F CA 0.026 57.850 58.000 -0.293 0.000 1.234 90 F CB -1.446 37.246 39.000 -0.513 0.000 1.002 90 F HN 0.174 nan 8.300 nan 0.000 0.472 91 Y N 0.944 121.229 120.300 -0.025 0.000 2.571 91 Y HA -0.097 4.453 4.550 -0.000 0.000 0.294 91 Y C 1.996 177.842 175.900 -0.089 0.000 1.141 91 Y CA 1.014 59.067 58.100 -0.078 0.000 1.308 91 Y CB -0.530 37.828 38.460 -0.170 0.000 1.002 91 Y HN 0.262 nan 8.280 nan 0.000 0.551 92 N N -1.546 117.124 118.700 -0.051 0.000 2.765 92 N HA -0.030 4.710 4.740 -0.000 0.000 0.256 92 N C 1.172 176.600 175.510 -0.136 0.000 0.985 92 N CA 0.485 53.460 53.050 -0.126 0.000 0.980 92 N CB -0.235 38.126 38.487 -0.211 0.000 1.701 92 N HN 0.234 nan 8.380 nan 0.000 0.683 93 E N 1.241 121.312 120.200 -0.216 0.000 2.158 93 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 93 E C 2.031 178.596 176.600 -0.057 0.000 0.982 93 E CA 0.614 56.929 56.400 -0.142 0.000 0.823 93 E CB 0.233 29.817 29.700 -0.194 0.000 0.766 93 E HN 0.306 nan 8.360 nan 0.000 0.468 94 L N -0.276 120.934 121.223 -0.022 0.000 2.162 94 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 94 L C 2.037 179.019 176.870 0.186 0.000 1.086 94 L CA 0.282 55.211 54.840 0.149 0.000 0.778 94 L CB -0.044 42.126 42.059 0.185 0.000 0.928 94 L HN 0.173 nan 8.230 nan 0.000 0.446 95 R N -0.290 120.259 120.500 0.083 0.000 1.633 95 R HA -0.197 4.143 4.340 -0.000 0.000 0.095 95 R C 0.570 176.906 176.300 0.059 0.000 0.926 95 R CA 1.611 57.749 56.100 0.064 0.000 1.938 95 R CB -1.838 28.491 30.300 0.048 0.000 0.482 95 R HN 0.241 nan 8.270 nan 0.000 0.704 96 V N 0.681 120.631 119.914 0.059 0.000 2.788 96 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 96 V C 0.854 176.913 176.094 -0.059 0.000 1.069 96 V CA 0.636 62.945 62.300 0.015 0.000 1.173 96 V CB 1.026 32.828 31.823 -0.035 0.000 0.925 96 V HN 0.527 nan 8.190 nan 0.000 0.492 97 A N 5.498 128.251 122.820 -0.112 0.000 2.247 97 A HA 0.911 5.231 4.320 -0.000 0.000 0.313 97 A C -1.632 175.752 177.584 -0.334 0.000 1.109 97 A CA -1.170 50.679 52.037 -0.314 0.000 0.890 97 A CB 1.013 19.859 19.000 -0.256 0.000 1.239 97 A HN 0.842 nan 8.150 nan 0.000 0.506 98 P HA 0.213 nan 4.420 nan 0.000 0.290 98 P C -0.026 177.125 177.300 -0.249 0.000 1.519 98 P CA 0.096 62.954 63.100 -0.403 0.000 1.189 98 P CB 0.615 31.944 31.700 -0.618 0.000 1.569 99 E N 0.373 120.444 120.200 -0.214 0.000 2.072 99 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 99 E C 1.799 178.276 176.600 -0.206 0.000 0.982 99 E CA 0.792 57.106 56.400 -0.144 0.000 0.803 99 E CB 0.025 29.674 29.700 -0.086 0.000 0.755 99 E HN 0.162 nan 8.360 nan 0.000 0.453 100 E N 0.275 120.247 120.200 -0.381 0.000 2.216 100 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 100 E C 0.076 176.476 176.600 -0.333 0.000 0.973 100 E CA 0.496 56.645 56.400 -0.419 0.000 0.851 100 E CB 0.450 29.760 29.700 -0.650 0.000 0.804 100 E HN 0.223 nan 8.360 nan 0.000 0.477 101 H N 0.420 119.379 119.070 -0.184 0.000 2.499 101 H HA 0.396 4.952 4.556 -0.000 0.000 0.340 101 H C -2.071 173.067 175.328 -0.317 0.000 1.148 101 H CA -2.904 53.012 56.048 -0.221 0.000 1.215 101 H CB 0.773 30.415 29.762 -0.200 0.000 1.529 101 H HN -0.009 nan 8.280 nan 0.000 0.510 102 P HA 0.149 nan 4.420 nan 0.000 0.271 102 P C -0.347 176.711 177.300 -0.403 0.000 1.233 102 P CA -0.048 62.658 63.100 -0.656 0.000 0.789 102 P CB 0.696 31.677 31.700 -1.198 0.000 0.951 103 T N 0.765 115.079 114.554 -0.400 0.000 2.982 103 T HA 0.487 4.837 4.350 -0.000 0.000 0.321 103 T C -1.270 173.541 174.700 0.185 0.000 1.229 103 T CA -0.310 61.748 62.100 -0.071 0.000 1.044 103 T CB 1.014 69.768 68.868 -0.190 0.000 1.184 103 T HN 0.196 nan 8.240 nan 0.000 0.477 104 L N 3.293 124.648 121.223 0.220 0.000 2.362 104 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 104 L C -1.505 175.456 176.870 0.152 0.000 0.998 104 L CA -0.580 54.402 54.840 0.237 0.000 0.820 104 L CB 1.077 43.290 42.059 0.257 0.000 1.270 104 L HN 0.632 nan 8.230 nan 0.000 0.415 105 L N 2.829 124.126 121.223 0.123 0.000 2.352 105 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 105 L C 0.431 177.364 176.870 0.106 0.000 1.034 105 L CA -0.642 54.249 54.840 0.085 0.000 0.806 105 L CB 1.954 44.029 42.059 0.028 0.000 1.244 105 L HN 0.763 nan 8.230 nan 0.000 0.447 106 T N -1.398 113.216 114.554 0.099 0.000 2.927 106 T HA 0.693 5.043 4.350 -0.000 0.000 0.281 106 T C -0.610 174.146 174.700 0.093 0.000 0.998 106 T CA -0.669 61.489 62.100 0.097 0.000 1.019 106 T CB 1.879 70.809 68.868 0.103 0.000 1.061 106 T HN 0.807 nan 8.240 nan 0.000 0.518 107 E N -0.128 120.125 120.200 0.087 0.000 2.416 107 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 107 E C -0.895 175.760 176.600 0.091 0.000 1.055 107 E CA -1.562 54.892 56.400 0.090 0.000 0.825 107 E CB 0.990 30.732 29.700 0.069 0.000 1.312 107 E HN 0.894 nan 8.360 nan 0.000 0.452 108 A N 1.437 124.338 122.820 0.134 0.000 2.492 108 A HA 0.308 4.628 4.320 -0.000 0.000 0.236 108 A C -2.045 175.549 177.584 0.016 0.000 1.078 108 A CA -0.736 51.407 52.037 0.176 0.000 0.773 108 A CB -0.657 18.521 19.000 0.296 0.000 1.023 108 A HN 0.457 nan 8.150 nan 0.000 0.504 109 P HA 0.267 nan 4.420 nan 0.000 0.264 109 P C -0.345 176.951 177.300 -0.007 0.000 1.236 109 P CA 0.518 63.569 63.100 -0.081 0.000 0.811 109 P CB -0.034 31.574 31.700 -0.154 0.000 0.840 110 L N 2.749 123.975 121.223 0.005 0.000 0.735 110 L HA -0.183 4.157 4.340 -0.000 0.000 0.364 110 L C -1.143 175.743 176.870 0.028 0.000 1.004 110 L CA 0.780 55.628 54.840 0.013 0.000 1.222 110 L CB -0.514 41.553 42.059 0.014 0.000 0.325 110 L HN 0.496 nan 8.230 nan 0.000 0.197 111 N N 4.814 123.521 118.700 0.011 0.000 2.380 111 N HA 0.729 5.469 4.740 -0.000 0.000 0.290 111 N C -2.580 172.937 175.510 0.012 0.000 1.236 111 N CA -0.752 52.312 53.050 0.023 0.000 0.780 111 N CB 1.995 40.494 38.487 0.019 0.000 1.438 111 N HN 0.619 nan 8.380 nan 0.000 0.491 112 P HA 0.283 nan 4.420 nan 0.000 0.289 112 P C 0.116 177.451 177.300 0.057 0.000 1.299 112 P CA -0.223 62.911 63.100 0.057 0.000 0.766 112 P CB 1.717 33.465 31.700 0.081 0.000 1.226 113 K N -0.278 120.195 120.400 0.122 0.000 1.992 113 K HA 0.035 4.355 4.320 -0.000 0.000 0.210 113 K C 2.140 178.865 176.600 0.209 0.000 1.036 113 K CA 1.345 57.775 56.287 0.238 0.000 0.946 113 K CB -0.965 31.689 32.500 0.256 0.000 0.742 113 K HN 0.410 nan 8.250 nan 0.000 0.442 114 A N 1.952 124.862 122.820 0.149 0.000 1.854 114 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 114 A C 1.904 179.554 177.584 0.110 0.000 1.192 114 A CA 1.404 53.513 52.037 0.120 0.000 0.611 114 A CB -0.687 18.363 19.000 0.084 0.000 0.832 114 A HN 0.302 nan 8.150 nan 0.000 0.442 115 N N -1.089 117.691 118.700 0.133 0.000 2.459 115 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 115 N C 1.815 177.464 175.510 0.230 0.000 1.046 115 N CA 0.239 53.398 53.050 0.181 0.000 0.904 115 N CB -0.044 38.622 38.487 0.298 0.000 0.964 115 N HN 0.262 nan 8.380 nan 0.000 0.444 116 R N 1.466 122.072 120.500 0.176 0.000 2.127 116 R HA 0.030 4.370 4.340 -0.000 0.000 0.217 116 R C 1.435 177.805 176.300 0.118 0.000 1.074 116 R CA 0.571 56.760 56.100 0.149 0.000 0.991 116 R CB 0.047 30.390 30.300 0.071 0.000 0.895 116 R HN 0.340 nan 8.270 nan 0.000 0.450 117 E N 0.433 120.718 120.200 0.143 0.000 2.085 117 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 117 E C 1.057 177.706 176.600 0.082 0.000 0.994 117 E CA 1.146 57.636 56.400 0.150 0.000 0.801 117 E CB 0.078 29.878 29.700 0.166 0.000 0.743 117 E HN 0.196 nan 8.360 nan 0.000 0.453 118 K N -0.247 120.167 120.400 0.022 0.000 2.504 118 K HA 0.089 4.409 4.320 -0.000 0.000 0.199 118 K C 1.333 177.806 176.600 -0.210 0.000 1.028 118 K CA 0.039 56.250 56.287 -0.126 0.000 1.164 118 K CB 0.253 32.621 32.500 -0.220 0.000 0.877 118 K HN 0.137 nan 8.250 nan 0.000 0.508 119 M N -0.219 119.419 119.600 0.063 0.000 2.557 119 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 119 M C 1.745 178.069 176.300 0.039 0.000 1.168 119 M CA 1.274 56.703 55.300 0.214 0.000 1.194 119 M CB 0.308 33.117 32.600 0.348 0.000 1.311 119 M HN -0.015 nan 8.290 nan 0.000 0.489 120 T N 0.031 114.587 114.554 0.003 0.000 2.652 120 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 120 T C 1.612 176.248 174.700 -0.106 0.000 1.039 120 T CA 1.884 63.931 62.100 -0.088 0.000 1.153 120 T CB -0.479 68.404 68.868 0.024 0.000 0.863 120 T HN 0.504 nan 8.240 nan 0.000 0.428 121 Q N 0.418 120.249 119.800 0.051 0.000 2.079 121 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 121 Q C 2.393 178.414 176.000 0.035 0.000 0.974 121 Q CA 1.061 56.944 55.803 0.134 0.000 0.840 121 Q CB -0.340 28.511 28.738 0.188 0.000 0.898 121 Q HN 0.525 nan 8.270 nan 0.000 0.430 122 I N 0.383 120.922 120.570 -0.051 0.000 2.151 122 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 122 I C 1.870 177.929 176.117 -0.098 0.000 1.080 122 I CA 1.060 62.315 61.300 -0.075 0.000 1.339 122 I CB -0.032 37.924 38.000 -0.073 0.000 1.039 122 I HN 0.404 nan 8.210 nan 0.000 0.409 123 M N -0.699 118.811 119.600 -0.150 0.000 2.435 123 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 123 M C 1.761 177.856 176.300 -0.342 0.000 1.065 123 M CA 1.642 56.794 55.300 -0.247 0.000 1.076 123 M CB -1.221 31.149 32.600 -0.383 0.000 1.403 123 M HN 0.168 nan 8.290 nan 0.000 0.454 124 F N -0.353 119.473 119.950 -0.207 0.000 2.714 124 F HA 0.123 4.650 4.527 -0.000 0.000 0.294 124 F C 1.949 177.698 175.800 -0.085 0.000 1.120 124 F CA -0.061 57.803 58.000 -0.226 0.000 1.398 124 F CB -0.252 38.405 39.000 -0.573 0.000 1.120 124 F HN 0.208 nan 8.300 nan 0.000 0.589 125 E N 0.132 120.388 120.200 0.094 0.000 2.086 125 E HA -0.092 4.258 4.350 -0.000 0.000 0.223 125 E C 2.009 178.597 176.600 -0.020 0.000 0.881 125 E CA 1.444 57.868 56.400 0.040 0.000 1.137 125 E CB -0.594 29.102 29.700 -0.008 0.000 0.985 125 E HN 0.039 nan 8.360 nan 0.000 0.559 126 T N 1.040 115.488 114.554 -0.177 0.000 2.653 126 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 126 T C 1.188 175.884 174.700 -0.007 0.000 1.035 126 T CA 1.523 63.479 62.100 -0.240 0.000 1.154 126 T CB -0.254 68.192 68.868 -0.703 0.000 0.862 126 T HN 0.094 nan 8.240 nan 0.000 0.441 127 F N 1.074 121.128 119.950 0.172 0.000 2.653 127 F HA 0.380 4.907 4.527 -0.000 0.000 0.304 127 F C 1.204 177.044 175.800 0.068 0.000 1.092 127 F CA -1.665 56.425 58.000 0.150 0.000 1.279 127 F CB -1.413 37.711 39.000 0.206 0.000 1.044 127 F HN 0.174 nan 8.300 nan 0.000 0.564 128 N N -0.438 118.372 118.700 0.184 0.000 3.401 128 N HA -0.318 4.422 4.740 -0.000 0.000 0.217 128 N C -0.333 175.261 175.510 0.139 0.000 0.158 128 N CA 1.888 55.026 53.050 0.148 0.000 3.479 128 N CB -0.817 37.739 38.487 0.115 0.000 1.108 128 N HN -0.101 nan 8.380 nan 0.000 0.294 129 V N -0.618 119.321 119.914 0.043 0.000 3.625 129 V HA -0.167 3.953 4.120 -0.000 0.000 0.501 129 V C -1.446 174.650 176.094 0.004 0.000 0.682 129 V CA 0.723 62.991 62.300 -0.054 0.000 2.035 129 V CB -0.619 31.102 31.823 -0.170 0.000 2.457 129 V HN 0.439 nan 8.190 nan 0.000 0.508 130 P HA 0.226 nan 4.420 nan 0.000 0.225 130 P C 0.356 177.605 177.300 -0.084 0.000 1.156 130 P CA 1.763 64.836 63.100 -0.045 0.000 0.787 130 P CB 0.558 32.191 31.700 -0.112 0.000 0.802 131 A N -0.202 122.460 122.820 -0.263 0.000 2.512 131 A HA 0.674 4.994 4.320 -0.000 0.000 0.294 131 A C -0.762 176.477 177.584 -0.576 0.000 1.054 131 A CA -0.561 51.242 52.037 -0.391 0.000 0.756 131 A CB 0.867 19.461 19.000 -0.676 0.000 1.293 131 A HN 0.052 nan 8.150 nan 0.000 0.395 132 M N 1.035 120.487 119.600 -0.247 0.000 2.667 132 M HA 0.914 5.394 4.480 -0.000 0.000 0.286 132 M C -1.020 175.493 176.300 0.356 0.000 1.270 132 M CA -1.145 54.131 55.300 -0.040 0.000 0.826 132 M CB 0.895 33.392 32.600 -0.173 0.000 1.743 132 M HN 0.794 nan 8.290 nan 0.000 0.460 133 Y N -0.559 119.895 120.300 0.256 0.000 2.644 133 Y HA 0.831 5.381 4.550 -0.000 0.000 0.338 133 Y C -1.769 174.160 175.900 0.048 0.000 1.119 133 Y CA -1.058 57.081 58.100 0.065 0.000 1.060 133 Y CB 2.160 40.463 38.460 -0.261 0.000 1.294 133 Y HN 0.883 nan 8.280 nan 0.000 0.472 134 V N 3.451 123.291 119.914 -0.125 0.000 2.614 134 V HA 0.836 4.956 4.120 -0.000 0.000 0.281 134 V C -1.495 174.617 176.094 0.031 0.000 1.031 134 V CA 0.175 62.470 62.300 -0.009 0.000 0.899 134 V CB 0.428 32.203 31.823 -0.081 0.000 1.037 134 V HN 1.044 nan 8.190 nan 0.000 0.456 135 A N 6.688 129.665 122.820 0.262 0.000 2.288 135 A HA 0.925 5.245 4.320 -0.000 0.000 0.328 135 A C -0.505 177.158 177.584 0.131 0.000 1.123 135 A CA -0.860 51.347 52.037 0.283 0.000 0.861 135 A CB 1.352 20.588 19.000 0.394 0.000 1.272 135 A HN 0.819 nan 8.150 nan 0.000 0.490 136 I N 1.361 121.985 120.570 0.090 0.000 2.315 136 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 136 I C 1.230 177.344 176.117 -0.006 0.000 1.006 136 I CA -0.165 61.152 61.300 0.029 0.000 1.265 136 I CB 1.463 39.466 38.000 0.005 0.000 1.387 136 I HN 0.882 nan 8.210 nan 0.000 0.475 137 Q N 4.330 124.128 119.800 -0.004 0.000 2.142 137 Q HA -0.310 4.030 4.340 -0.000 0.000 0.213 137 Q C 2.191 178.161 176.000 -0.049 0.000 1.004 137 Q CA 2.392 58.192 55.803 -0.005 0.000 0.883 137 Q CB -0.166 28.598 28.738 0.044 0.000 0.939 137 Q HN 0.914 nan 8.270 nan 0.000 0.413 138 A N 0.081 122.827 122.820 -0.123 0.000 1.855 138 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 138 A C 2.327 179.849 177.584 -0.103 0.000 1.191 138 A CA 1.355 53.314 52.037 -0.129 0.000 0.613 138 A CB -0.615 18.266 19.000 -0.198 0.000 0.829 138 A HN 0.220 nan 8.150 nan 0.000 0.442 139 V N 0.372 120.217 119.914 -0.115 0.000 2.427 139 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 139 V C 2.502 178.511 176.094 -0.143 0.000 1.051 139 V CA 1.517 63.720 62.300 -0.161 0.000 1.048 139 V CB -0.538 31.191 31.823 -0.156 0.000 0.666 139 V HN 0.504 nan 8.190 nan 0.000 0.456 140 L N -0.465 120.714 121.223 -0.073 0.000 2.072 140 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 140 L C 2.661 179.519 176.870 -0.019 0.000 1.079 140 L CA 1.835 56.653 54.840 -0.037 0.000 0.752 140 L CB -0.980 41.048 42.059 -0.052 0.000 0.906 140 L HN 0.415 nan 8.230 nan 0.000 0.436 141 S N 0.400 116.087 115.700 -0.022 0.000 2.383 141 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 141 S C 1.939 176.535 174.600 -0.006 0.000 1.030 141 S CA 1.262 59.462 58.200 0.000 0.000 1.002 141 S CB -0.103 63.105 63.200 0.013 0.000 0.829 141 S HN 0.271 nan 8.310 nan 0.000 0.467 142 L N 0.179 121.373 121.223 -0.048 0.000 2.072 142 L HA 0.136 4.476 4.340 -0.000 0.000 0.205 142 L C 1.970 178.817 176.870 -0.037 0.000 1.079 142 L CA 1.677 56.474 54.840 -0.072 0.000 0.752 142 L CB -0.693 41.277 42.059 -0.148 0.000 0.906 142 L HN 0.451 nan 8.230 nan 0.000 0.436 143 Y N -1.040 119.210 120.300 -0.084 0.000 2.293 143 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 143 Y C 2.469 178.321 175.900 -0.080 0.000 1.137 143 Y CA 0.433 58.476 58.100 -0.095 0.000 1.202 143 Y CB -0.113 38.272 38.460 -0.126 0.000 0.990 143 Y HN 0.359 nan 8.280 nan 0.000 0.537 144 A N -0.255 122.617 122.820 0.088 0.000 1.933 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 144 A C 2.282 179.889 177.584 0.039 0.000 1.175 144 A CA 1.908 53.967 52.037 0.037 0.000 0.628 144 A CB -1.041 17.972 19.000 0.022 0.000 0.814 144 A HN 0.468 nan 8.150 nan 0.000 0.444 145 S N -1.124 114.599 115.700 0.037 0.000 2.547 145 S HA 0.271 4.741 4.470 -0.000 0.000 0.235 145 S C 1.423 176.042 174.600 0.030 0.000 0.980 145 S CA 1.317 59.535 58.200 0.029 0.000 0.941 145 S CB -0.697 62.512 63.200 0.016 0.000 0.763 145 S HN 2.070 nan 8.310 nan 0.000 0.532 146 G N 0.811 109.644 108.800 0.054 0.000 2.137 146 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 146 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 146 G C 0.092 175.033 174.900 0.068 0.000 1.002 146 G CA 0.198 45.335 45.100 0.061 0.000 0.702 146 G HN 0.649 nan 8.290 nan 0.000 0.515 147 R N -1.387 119.146 120.500 0.054 0.000 2.944 147 R HA 0.791 5.131 4.340 -0.000 0.000 0.233 147 R C 1.538 177.802 176.300 -0.061 0.000 1.346 147 R CA -0.078 56.013 56.100 -0.015 0.000 1.082 147 R CB 0.706 30.971 30.300 -0.059 0.000 1.434 147 R HN 0.278 nan 8.270 nan 0.000 0.510 148 T N -3.450 111.016 114.554 -0.146 0.000 3.125 148 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 148 T C 0.554 175.074 174.700 -0.301 0.000 0.981 148 T CA 0.081 62.032 62.100 -0.248 0.000 1.069 148 T CB 0.350 69.105 68.868 -0.188 0.000 1.091 148 T HN 0.401 nan 8.240 nan 0.000 0.460 149 T N 1.551 115.926 114.554 -0.298 0.000 2.779 149 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 149 T C -0.263 174.337 174.700 -0.167 0.000 0.987 149 T CA -0.377 61.539 62.100 -0.307 0.000 0.966 149 T CB 1.355 69.870 68.868 -0.587 0.000 0.933 149 T HN 0.792 nan 8.240 nan 0.000 0.442 150 G N 2.067 110.806 108.800 -0.102 0.000 2.498 150 G HA2 0.434 4.394 3.960 -0.000 0.000 0.301 150 G HA3 0.434 4.394 3.960 -0.000 0.000 0.301 150 G C -1.470 173.411 174.900 -0.033 0.000 1.577 150 G CA -0.875 44.193 45.100 -0.054 0.000 0.868 150 G HN 0.925 nan 8.290 nan 0.000 0.599 151 I N 2.283 122.850 120.570 -0.005 0.000 2.291 151 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 151 I C -0.687 175.442 176.117 0.020 0.000 1.050 151 I CA -0.817 60.486 61.300 0.005 0.000 1.245 151 I CB 0.825 38.831 38.000 0.009 0.000 1.405 151 I HN 0.161 nan 8.210 nan 0.000 0.478 152 V N 8.132 128.053 119.914 0.011 0.000 2.385 152 V HA 0.201 4.321 4.120 -0.000 0.000 0.269 152 V C 0.241 176.368 176.094 0.055 0.000 1.043 152 V CA -0.518 61.798 62.300 0.027 0.000 0.906 152 V CB 0.984 32.812 31.823 0.009 0.000 0.995 152 V HN 0.584 nan 8.190 nan 0.000 0.467 153 L N 5.353 126.621 121.223 0.075 0.000 2.385 153 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 153 L C 0.663 177.593 176.870 0.100 0.000 1.125 153 L CA 0.572 55.469 54.840 0.095 0.000 0.890 153 L CB 0.077 42.199 42.059 0.105 0.000 1.251 153 L HN 0.646 nan 8.230 nan 0.000 0.445 154 D N 1.573 122.050 120.400 0.129 0.000 2.339 154 D HA 0.312 4.952 4.640 -0.000 0.000 0.245 154 D C -0.637 175.717 176.300 0.091 0.000 1.115 154 D CA 0.139 54.223 54.000 0.140 0.000 0.917 154 D CB 1.403 42.372 40.800 0.282 0.000 1.192 154 D HN 0.354 nan 8.370 nan 0.000 0.428 155 S N 0.500 116.238 115.700 0.063 0.000 2.590 155 S HA 0.577 5.047 4.470 -0.000 0.000 0.286 155 S C -0.309 174.301 174.600 0.015 0.000 1.147 155 S CA -0.140 58.079 58.200 0.032 0.000 0.963 155 S CB 0.808 64.040 63.200 0.054 0.000 1.124 155 S HN 0.696 nan 8.310 nan 0.000 0.458 156 G N 1.829 110.626 108.800 -0.005 0.000 3.433 156 G HA2 0.307 4.267 3.960 -0.000 0.000 0.173 156 G HA3 0.307 4.267 3.960 -0.000 0.000 0.173 156 G C -0.814 174.070 174.900 -0.026 0.000 1.196 156 G CA -0.165 44.925 45.100 -0.017 0.000 1.062 156 G HN 0.535 nan 8.290 nan 0.000 0.699 157 D N 0.535 120.918 120.400 -0.028 0.000 2.519 157 D HA 0.423 5.062 4.640 -0.000 0.000 0.238 157 D C 1.111 177.379 176.300 -0.052 0.000 1.192 157 D CA 0.886 54.861 54.000 -0.041 0.000 0.835 157 D CB -0.039 40.737 40.800 -0.039 0.000 0.975 157 D HN 0.614 nan 8.370 nan 0.000 0.490 158 G N -1.247 107.523 108.800 -0.049 0.000 4.081 158 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.192 158 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.192 158 G C 0.137 174.998 174.900 -0.065 0.000 0.917 158 G CA 0.281 45.346 45.100 -0.058 0.000 0.915 158 G HN 0.233 nan 8.290 nan 0.000 0.330 159 V N -1.185 118.677 119.914 -0.086 0.000 3.204 159 V HA 0.996 5.116 4.120 -0.000 0.000 0.316 159 V C -0.382 175.636 176.094 -0.125 0.000 1.160 159 V CA -0.529 61.695 62.300 -0.127 0.000 1.044 159 V CB 1.381 33.082 31.823 -0.203 0.000 1.136 159 V HN 0.261 nan 8.190 nan 0.000 0.455 160 T N 0.217 114.679 114.554 -0.153 0.000 2.993 160 T HA 0.623 4.973 4.350 -0.000 0.000 0.312 160 T C -1.351 173.286 174.700 -0.104 0.000 1.115 160 T CA -0.336 61.715 62.100 -0.082 0.000 1.027 160 T CB 1.220 70.063 68.868 -0.040 0.000 1.116 160 T HN 0.976 nan 8.240 nan 0.000 0.464 161 H N 1.073 120.154 119.070 0.018 0.000 2.572 161 H HA 0.485 5.041 4.556 -0.000 0.000 0.359 161 H C -0.299 175.041 175.328 0.022 0.000 1.134 161 H CA -0.849 55.210 56.048 0.018 0.000 1.187 161 H CB 1.112 30.886 29.762 0.021 0.000 1.597 161 H HN 0.466 nan 8.280 nan 0.000 0.524 162 N N 1.528 120.319 118.700 0.152 0.000 3.112 162 N HA 0.221 4.961 4.740 -0.000 0.000 0.270 162 N C -1.301 174.247 175.510 0.063 0.000 1.385 162 N CA -0.271 52.836 53.050 0.094 0.000 0.986 162 N CB 1.018 39.549 38.487 0.074 0.000 1.261 162 N HN 0.177 nan 8.380 nan 0.000 0.495 163 V N 2.232 122.173 119.914 0.044 0.000 2.385 163 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 163 V C -1.821 174.270 176.094 -0.005 0.000 1.043 163 V CA -1.794 60.507 62.300 0.001 0.000 0.906 163 V CB 0.654 32.441 31.823 -0.060 0.000 0.995 163 V HN 0.345 nan 8.190 nan 0.000 0.467 164 P HA 0.481 nan 4.420 nan 0.000 0.275 164 P C -0.824 176.478 177.300 0.004 0.000 1.227 164 P CA -0.071 63.026 63.100 -0.005 0.000 0.781 164 P CB 1.247 32.942 31.700 -0.008 0.000 0.906 165 I N 2.530 123.104 120.570 0.008 0.000 2.692 165 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 165 I C -1.161 174.989 176.117 0.054 0.000 1.200 165 I CA -0.837 60.465 61.300 0.003 0.000 1.036 165 I CB 2.557 40.509 38.000 -0.080 0.000 1.258 165 I HN 0.315 nan 8.210 nan 0.000 0.421 166 Y N 4.550 124.832 120.300 -0.030 0.000 2.361 166 Y HA 0.301 4.851 4.550 -0.000 0.000 0.328 166 Y C 0.507 176.409 175.900 0.004 0.000 1.044 166 Y CA -0.391 57.709 58.100 -0.001 0.000 1.085 166 Y CB 1.562 40.053 38.460 0.051 0.000 1.194 166 Y HN 0.800 nan 8.280 nan 0.000 0.438 167 E N 4.161 124.296 120.200 -0.109 0.000 2.722 167 E HA -0.279 4.071 4.350 -0.000 0.000 0.265 167 E C 1.044 177.346 176.600 -0.497 0.000 1.081 167 E CA 1.307 57.633 56.400 -0.123 0.000 0.781 167 E CB -1.186 28.674 29.700 0.268 0.000 1.372 167 E HN 1.353 nan 8.360 nan 0.000 0.423 168 G N -1.322 107.195 108.800 -0.471 0.000 2.267 168 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 168 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 168 G C -0.022 174.620 174.900 -0.431 0.000 0.998 168 G CA 0.379 45.152 45.100 -0.545 0.000 0.620 168 G HN 0.400 nan 8.290 nan 0.000 0.529 169 Y N 2.290 122.575 120.300 -0.025 0.000 2.640 169 Y HA 0.526 5.076 4.550 -0.000 0.000 0.355 169 Y C 1.168 177.067 175.900 -0.002 0.000 1.088 169 Y CA -0.128 57.968 58.100 -0.006 0.000 1.443 169 Y CB 0.186 38.657 38.460 0.019 0.000 1.224 169 Y HN 0.499 nan 8.280 nan 0.000 0.516 170 A N 4.211 127.069 122.820 0.063 0.000 2.304 170 A HA 0.587 4.907 4.320 -0.000 0.000 0.271 170 A C -0.584 177.031 177.584 0.052 0.000 1.091 170 A CA -0.618 51.445 52.037 0.043 0.000 0.812 170 A CB 0.627 19.619 19.000 -0.012 0.000 1.056 170 A HN 0.614 nan 8.150 nan 0.000 0.489 171 L N 2.114 123.364 121.223 0.045 0.000 2.317 171 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 171 L C -1.405 175.449 176.870 -0.028 0.000 1.024 171 L CA -1.368 53.498 54.840 0.043 0.000 0.810 171 L CB 1.636 43.782 42.059 0.145 0.000 1.240 171 L HN 0.585 nan 8.230 nan 0.000 0.427 172 P HA -0.023 nan 4.420 nan 0.000 0.242 172 P C 0.445 177.622 177.300 -0.205 0.000 1.197 172 P CA 1.055 63.972 63.100 -0.306 0.000 0.765 172 P CB 0.107 31.550 31.700 -0.429 0.000 0.936 173 H N -3.213 115.853 119.070 -0.006 0.000 3.881 173 H HA 0.387 4.943 4.556 -0.000 0.000 0.256 173 H C 0.748 176.070 175.328 -0.010 0.000 1.069 173 H CA -0.252 55.792 56.048 -0.007 0.000 1.145 173 H CB 0.064 29.818 29.762 -0.014 0.000 1.445 173 H HN -0.059 nan 8.280 nan 0.000 0.700 174 A N 2.404 125.361 122.820 0.227 0.000 3.074 174 A HA 0.381 4.700 4.320 -0.000 0.000 0.251 174 A C -0.026 177.589 177.584 0.050 0.000 1.695 174 A CA -0.159 51.925 52.037 0.078 0.000 1.343 174 A CB -1.493 17.539 19.000 0.053 0.000 1.078 174 A HN 0.276 nan 8.150 nan 0.000 0.644 175 I N 0.170 120.773 120.570 0.054 0.000 2.607 175 I HA 0.765 4.935 4.170 -0.000 0.000 0.305 175 I C 0.064 176.206 176.117 0.042 0.000 0.995 175 I CA -0.596 60.735 61.300 0.052 0.000 1.148 175 I CB 1.823 39.858 38.000 0.058 0.000 1.323 175 I HN 0.491 nan 8.210 nan 0.000 0.461 176 M N 4.392 124.022 119.600 0.050 0.000 3.069 176 M HA 0.512 4.992 4.480 -0.000 0.000 0.274 176 M C -2.091 174.242 176.300 0.055 0.000 1.146 176 M CA -0.650 54.674 55.300 0.041 0.000 0.807 176 M CB 1.818 34.435 32.600 0.028 0.000 1.621 176 M HN 0.541 nan 8.290 nan 0.000 0.521 177 R N 1.567 122.086 120.500 0.031 0.000 2.548 177 R HA 0.735 5.075 4.340 -0.000 0.000 0.280 177 R C -2.093 174.199 176.300 -0.012 0.000 1.061 177 R CA -0.761 55.346 56.100 0.011 0.000 0.915 177 R CB 1.648 31.944 30.300 -0.006 0.000 1.210 177 R HN 0.789 nan 8.270 nan 0.000 0.442 178 L N 3.120 124.327 121.223 -0.027 0.000 2.312 178 L HA 0.366 4.705 4.340 -0.000 0.000 0.281 178 L C -0.344 176.492 176.870 -0.056 0.000 1.070 178 L CA 0.516 55.330 54.840 -0.043 0.000 0.805 178 L CB 1.563 43.588 42.059 -0.056 0.000 1.174 178 L HN 0.750 nan 8.230 nan 0.000 0.434 179 D N 3.811 124.181 120.400 -0.050 0.000 2.368 179 D HA 0.227 4.867 4.640 -0.000 0.000 0.218 179 D C -0.615 175.658 176.300 -0.046 0.000 1.112 179 D CA 0.336 54.305 54.000 -0.051 0.000 0.834 179 D CB 0.064 40.839 40.800 -0.041 0.000 0.953 179 D HN 0.355 nan 8.370 nan 0.000 0.505 180 L N 0.422 121.617 121.223 -0.046 0.000 2.295 180 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 180 L C 0.524 177.380 176.870 -0.023 0.000 1.018 180 L CA -0.439 54.383 54.840 -0.030 0.000 0.841 180 L CB 1.672 43.710 42.059 -0.035 0.000 1.218 180 L HN -0.054 nan 8.230 nan 0.000 0.424 181 A N 1.805 124.619 122.820 -0.010 0.000 1.998 181 A HA 0.460 4.780 4.320 -0.000 0.000 0.180 181 A C 1.236 178.830 177.584 0.017 0.000 1.858 181 A CA 0.695 52.738 52.037 0.010 0.000 1.403 181 A CB 0.157 19.151 19.000 -0.010 0.000 1.550 181 A HN 0.671 nan 8.150 nan 0.000 0.385 182 G N -0.612 108.182 108.800 -0.010 0.000 2.868 182 G HA2 0.201 4.161 3.960 -0.000 0.000 0.201 182 G HA3 0.201 4.161 3.960 -0.000 0.000 0.201 182 G C 1.499 176.378 174.900 -0.035 0.000 1.130 182 G CA 0.865 45.949 45.100 -0.027 0.000 0.777 182 G HN 0.261 nan 8.290 nan 0.000 0.680 183 R N 1.196 121.671 120.500 -0.042 0.000 2.051 183 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 183 R C 2.288 178.582 176.300 -0.010 0.000 1.188 183 R CA 1.491 57.560 56.100 -0.052 0.000 0.992 183 R CB -0.621 29.632 30.300 -0.078 0.000 0.883 183 R HN 0.374 nan 8.270 nan 0.000 0.444 184 D N 1.842 122.251 120.400 0.015 0.000 2.172 184 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 184 D C 1.971 178.377 176.300 0.177 0.000 0.999 184 D CA 0.947 54.992 54.000 0.074 0.000 0.856 184 D CB -0.341 40.489 40.800 0.050 0.000 0.934 184 D HN 0.194 nan 8.370 nan 0.000 0.453 185 L N 1.105 122.393 121.223 0.109 0.000 1.929 185 L HA -0.194 4.146 4.340 -0.000 0.000 0.229 185 L C 2.829 179.630 176.870 -0.114 0.000 1.086 185 L CA 2.409 57.265 54.840 0.027 0.000 0.798 185 L CB -1.832 40.236 42.059 0.014 0.000 0.898 185 L HN 0.186 nan 8.230 nan 0.000 0.436 186 T N -0.685 113.819 114.554 -0.083 0.000 2.788 186 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 186 T C 1.296 175.942 174.700 -0.090 0.000 1.044 186 T CA 1.373 63.407 62.100 -0.110 0.000 1.139 186 T CB -0.173 68.643 68.868 -0.087 0.000 0.867 186 T HN 0.327 nan 8.240 nan 0.000 0.454 187 D N 0.073 120.453 120.400 -0.034 0.000 2.360 187 D HA 0.067 4.707 4.640 -0.000 0.000 0.210 187 D C 1.599 177.952 176.300 0.089 0.000 1.047 187 D CA 0.190 54.194 54.000 0.006 0.000 0.854 187 D CB -0.025 40.766 40.800 -0.015 0.000 0.936 187 D HN 0.581 nan 8.370 nan 0.000 0.514 188 Y N 0.745 121.038 120.300 -0.010 0.000 2.314 188 Y HA 0.035 4.585 4.550 -0.000 0.000 0.294 188 Y C 1.875 177.783 175.900 0.013 0.000 1.119 188 Y CA 0.335 58.436 58.100 0.002 0.000 1.179 188 Y CB -0.620 37.840 38.460 -0.001 0.000 1.025 188 Y HN -0.221 nan 8.280 nan 0.000 0.541 189 L N 0.890 121.949 121.223 -0.274 0.000 2.013 189 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 189 L C 2.661 179.508 176.870 -0.039 0.000 1.073 189 L CA 2.478 57.142 54.840 -0.292 0.000 0.753 189 L CB -1.173 40.691 42.059 -0.325 0.000 0.890 189 L HN 0.587 nan 8.230 nan 0.000 0.432 190 M N -0.463 119.140 119.600 0.006 0.000 2.089 190 M HA -0.266 4.214 4.480 -0.000 0.000 0.257 190 M C 2.125 178.515 176.300 0.149 0.000 1.071 190 M CA 2.065 57.425 55.300 0.100 0.000 1.096 190 M CB -1.051 31.586 32.600 0.062 0.000 1.330 190 M HN 0.148 nan 8.290 nan 0.000 0.403 191 K N 0.725 121.208 120.400 0.138 0.000 1.985 191 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 191 K C 2.182 178.863 176.600 0.136 0.000 1.047 191 K CA 2.306 58.673 56.287 0.133 0.000 0.932 191 K CB -0.729 31.857 32.500 0.142 0.000 0.716 191 K HN 0.771 nan 8.250 nan 0.000 0.439 192 I N -1.402 119.273 120.570 0.175 0.000 2.439 192 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 192 I C 2.020 178.211 176.117 0.123 0.000 1.139 192 I CA 0.917 62.311 61.300 0.157 0.000 1.438 192 I CB -0.228 37.904 38.000 0.222 0.000 1.085 192 I HN -0.032 nan 8.210 nan 0.000 0.427 193 L N 0.868 122.174 121.223 0.137 0.000 2.465 193 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 193 L C 2.321 179.268 176.870 0.127 0.000 1.145 193 L CA 0.970 55.904 54.840 0.157 0.000 0.834 193 L CB -0.573 41.632 42.059 0.245 0.000 0.944 193 L HN 0.304 nan 8.230 nan 0.000 0.451 194 T N -1.242 113.373 114.554 0.103 0.000 2.937 194 T HA -0.139 4.211 4.350 -0.000 0.000 0.260 194 T C 1.796 176.495 174.700 -0.001 0.000 1.051 194 T CA 0.975 63.084 62.100 0.016 0.000 1.141 194 T CB 0.046 68.938 68.868 0.040 0.000 0.879 194 T HN 0.397 nan 8.240 nan 0.000 0.459 195 E N 1.737 121.954 120.200 0.029 0.000 2.152 195 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 195 E C 2.299 178.915 176.600 0.027 0.000 0.983 195 E CA 0.699 57.110 56.400 0.018 0.000 0.818 195 E CB -0.149 29.569 29.700 0.029 0.000 0.758 195 E HN 0.352 nan 8.360 nan 0.000 0.467 196 R N 0.358 120.888 120.500 0.050 0.000 2.073 196 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 196 R C 1.381 177.727 176.300 0.076 0.000 1.134 196 R CA 1.668 57.804 56.100 0.061 0.000 0.952 196 R CB -0.142 30.202 30.300 0.074 0.000 0.850 196 R HN 0.211 nan 8.270 nan 0.000 0.433 197 G N -1.781 107.062 108.800 0.072 0.000 3.286 197 G HA2 0.295 4.255 3.960 -0.000 0.000 0.166 197 G HA3 0.295 4.255 3.960 -0.000 0.000 0.166 197 G C -1.153 173.830 174.900 0.138 0.000 1.155 197 G CA -0.561 44.643 45.100 0.173 0.000 0.871 197 G HN 0.233 nan 8.290 nan 0.000 0.637 198 Y N 1.292 121.391 120.300 -0.335 0.000 2.426 198 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 198 Y C 0.340 175.945 175.900 -0.490 0.000 0.989 198 Y CA -0.741 57.180 58.100 -0.299 0.000 1.284 198 Y CB 1.642 39.954 38.460 -0.247 0.000 1.104 198 Y HN 0.394 nan 8.280 nan 0.000 0.481 199 S N 2.792 118.351 115.700 -0.235 0.000 4.588 199 S HA -0.256 4.214 4.470 -0.000 0.000 0.498 199 S C -0.294 174.185 174.600 -0.202 0.000 0.720 199 S CA 0.567 58.660 58.200 -0.178 0.000 1.257 199 S CB -0.899 62.242 63.200 -0.100 0.000 1.968 199 S HN 0.533 nan 8.310 nan 0.000 0.362 200 F N 2.433 122.420 119.950 0.062 0.000 2.685 200 F HA 0.248 4.775 4.527 -0.000 0.000 0.349 200 F C 0.976 176.798 175.800 0.036 0.000 1.294 200 F CA -0.257 57.773 58.000 0.050 0.000 1.201 200 F CB -0.067 38.956 39.000 0.038 0.000 1.615 200 F HN 0.344 nan 8.300 nan 0.000 0.674 201 V N 0.918 120.912 119.914 0.132 0.000 3.369 201 V HA 0.194 4.314 4.120 -0.000 0.000 0.301 201 V C 1.427 177.568 176.094 0.078 0.000 1.184 201 V CA -0.121 62.224 62.300 0.074 0.000 1.013 201 V CB 1.951 33.789 31.823 0.025 0.000 1.230 201 V HN 0.610 nan 8.190 nan 0.000 0.464 202 T N 0.786 115.370 114.554 0.051 0.000 2.081 202 T HA -0.256 4.094 4.350 -0.000 0.000 0.175 202 T C 1.566 176.295 174.700 0.047 0.000 1.829 202 T CA 3.166 65.292 62.100 0.043 0.000 1.192 202 T CB -0.543 68.341 68.868 0.027 0.000 0.868 202 T HN 0.892 nan 8.240 nan 0.000 0.378 203 T N 1.033 115.611 114.554 0.041 0.000 2.809 203 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 203 T C 2.145 176.874 174.700 0.049 0.000 1.039 203 T CA 1.279 63.404 62.100 0.040 0.000 1.141 203 T CB -0.577 68.312 68.868 0.034 0.000 0.869 203 T HN 0.520 nan 8.240 nan 0.000 0.437 204 A N 1.400 124.253 122.820 0.055 0.000 1.911 204 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 204 A C 1.883 179.519 177.584 0.088 0.000 1.189 204 A CA 0.698 52.772 52.037 0.061 0.000 0.639 204 A CB -0.157 18.875 19.000 0.054 0.000 0.839 204 A HN 0.446 nan 8.150 nan 0.000 0.449 205 E N -0.505 119.770 120.200 0.125 0.000 2.474 205 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 205 E C 1.813 178.584 176.600 0.285 0.000 1.039 205 E CA -0.218 56.311 56.400 0.215 0.000 0.881 205 E CB 0.204 30.029 29.700 0.208 0.000 0.970 205 E HN 0.434 nan 8.360 nan 0.000 0.486 206 R N 1.338 121.937 120.500 0.165 0.000 2.061 206 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 206 R C 1.830 178.115 176.300 -0.025 0.000 1.140 206 R CA 1.665 57.830 56.100 0.107 0.000 0.940 206 R CB -0.095 30.256 30.300 0.085 0.000 0.839 206 R HN 0.318 nan 8.270 nan 0.000 0.429 207 E N 0.529 120.705 120.200 -0.040 0.000 2.489 207 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 207 E C 1.459 177.979 176.600 -0.134 0.000 1.057 207 E CA 0.200 56.553 56.400 -0.078 0.000 0.866 207 E CB -0.001 29.684 29.700 -0.026 0.000 0.916 207 E HN 0.190 nan 8.360 nan 0.000 0.500 208 I N 1.327 121.777 120.570 -0.200 0.000 2.614 208 I HA -0.188 3.982 4.170 -0.000 0.000 0.258 208 I C 1.871 177.768 176.117 -0.368 0.000 1.189 208 I CA 0.481 61.638 61.300 -0.238 0.000 1.462 208 I CB -0.083 37.798 38.000 -0.199 0.000 1.092 208 I HN -0.055 nan 8.210 nan 0.000 0.442 209 V N 0.998 120.593 119.914 -0.532 0.000 2.277 209 V HA -0.391 3.729 4.120 -0.000 0.000 0.253 209 V C 2.742 178.696 176.094 -0.233 0.000 1.067 209 V CA 2.602 64.643 62.300 -0.431 0.000 1.047 209 V CB -0.983 30.639 31.823 -0.335 0.000 0.649 209 V HN 0.484 nan 8.190 nan 0.000 0.447 210 R N -0.256 120.141 120.500 -0.172 0.000 2.052 210 R HA -0.152 4.188 4.340 -0.000 0.000 0.226 210 R C 2.279 178.518 176.300 -0.103 0.000 1.145 210 R CA 1.827 57.858 56.100 -0.115 0.000 0.952 210 R CB -0.542 29.709 30.300 -0.081 0.000 0.847 210 R HN 0.572 nan 8.270 nan 0.000 0.431 211 D N 0.564 120.906 120.400 -0.096 0.000 2.106 211 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 211 D C 1.858 178.107 176.300 -0.085 0.000 0.997 211 D CA 1.530 55.484 54.000 -0.075 0.000 0.834 211 D CB -0.191 40.575 40.800 -0.057 0.000 0.956 211 D HN 0.346 nan 8.370 nan 0.000 0.448 212 I N -0.159 120.346 120.570 -0.108 0.000 2.208 212 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 212 I C 2.384 178.440 176.117 -0.102 0.000 1.097 212 I CA 1.278 62.513 61.300 -0.109 0.000 1.363 212 I CB -0.222 37.711 38.000 -0.111 0.000 1.051 212 I HN 0.059 nan 8.210 nan 0.000 0.413 213 K N 0.861 121.198 120.400 -0.105 0.000 2.001 213 K HA -0.331 3.989 4.320 -0.000 0.000 0.214 213 K C 2.067 178.646 176.600 -0.036 0.000 1.050 213 K CA 2.392 58.631 56.287 -0.080 0.000 0.934 213 K CB -0.330 32.120 32.500 -0.082 0.000 0.718 213 K HN 0.408 nan 8.250 nan 0.000 0.443 214 E N 0.532 120.701 120.200 -0.051 0.000 2.049 214 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 214 E C 1.950 178.534 176.600 -0.026 0.000 1.007 214 E CA 1.745 58.116 56.400 -0.049 0.000 0.809 214 E CB 0.072 29.730 29.700 -0.070 0.000 0.749 214 E HN 0.242 nan 8.360 nan 0.000 0.450 215 K N -0.290 120.081 120.400 -0.049 0.000 2.211 215 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 215 K C 1.935 178.521 176.600 -0.023 0.000 1.050 215 K CA 0.519 56.775 56.287 -0.053 0.000 0.945 215 K CB 0.112 32.546 32.500 -0.111 0.000 0.732 215 K HN 0.236 nan 8.250 nan 0.000 0.451 216 L N 0.337 121.548 121.223 -0.020 0.000 2.354 216 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 216 L C 0.869 177.767 176.870 0.047 0.000 1.091 216 L CA 0.524 55.360 54.840 -0.006 0.000 0.828 216 L CB -0.280 41.739 42.059 -0.066 0.000 0.973 216 L HN 0.109 nan 8.230 nan 0.000 0.461 217 C N 0.676 120.018 119.300 0.070 0.000 2.601 217 C HA 0.390 4.850 4.460 -0.000 0.000 0.409 217 C C 0.241 175.347 174.990 0.193 0.000 1.293 217 C CA -0.622 58.425 59.018 0.047 0.000 2.101 217 C CB -0.696 27.095 27.740 0.085 0.000 2.639 217 C HN 0.425 nan 8.230 nan 0.000 0.592 218 Y N -0.727 119.615 120.300 0.070 0.000 2.655 218 Y HA 0.736 5.286 4.550 -0.000 0.000 0.336 218 Y C -0.973 174.929 175.900 0.004 0.000 1.154 218 Y CA -1.508 56.626 58.100 0.058 0.000 1.055 218 Y CB 0.513 39.012 38.460 0.066 0.000 1.295 218 Y HN 0.286 nan 8.280 nan 0.000 0.465 219 V N 1.875 121.818 119.914 0.048 0.000 2.333 219 V HA 0.753 4.873 4.120 -0.000 0.000 0.274 219 V C 0.563 176.721 176.094 0.107 0.000 1.028 219 V CA -0.614 61.645 62.300 -0.067 0.000 0.851 219 V CB 0.093 31.799 31.823 -0.195 0.000 1.000 219 V HN 1.049 nan 8.190 nan 0.000 0.456 220 A N 4.057 126.937 122.820 0.100 0.000 2.406 220 A HA 0.509 4.829 4.320 -0.000 0.000 0.243 220 A C 1.025 178.617 177.584 0.014 0.000 1.082 220 A CA -0.284 51.839 52.037 0.144 0.000 0.786 220 A CB 0.230 19.181 19.000 -0.081 0.000 1.029 220 A HN 0.724 nan 8.150 nan 0.000 0.495 221 L N 0.333 121.549 121.223 -0.012 0.000 2.109 221 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 221 L C 1.029 177.872 176.870 -0.044 0.000 1.086 221 L CA 1.760 56.576 54.840 -0.040 0.000 0.760 221 L CB -0.591 41.444 42.059 -0.041 0.000 0.910 221 L HN 0.822 nan 8.230 nan 0.000 0.437 222 D N -4.008 116.364 120.400 -0.046 0.000 2.744 222 D HA 0.121 4.761 4.640 -0.000 0.000 0.304 222 D C -0.264 176.037 176.300 0.002 0.000 1.179 222 D CA -0.488 53.505 54.000 -0.012 0.000 1.024 222 D CB 1.837 42.632 40.800 -0.009 0.000 1.453 222 D HN -0.162 nan 8.370 nan 0.000 0.529 223 F N 0.827 120.691 119.950 -0.143 0.000 2.480 223 F HA 0.285 4.812 4.527 -0.000 0.000 0.258 223 F C 2.080 177.794 175.800 -0.143 0.000 0.941 223 F CA 0.746 58.645 58.000 -0.168 0.000 1.085 223 F CB -0.051 38.824 39.000 -0.207 0.000 1.222 223 F HN 0.355 nan 8.300 nan 0.000 0.724 224 E N 0.085 120.116 120.200 -0.282 0.000 2.371 224 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 224 E C 1.418 177.851 176.600 -0.278 0.000 1.012 224 E CA 0.712 56.835 56.400 -0.461 0.000 0.860 224 E CB -0.057 29.566 29.700 -0.128 0.000 0.811 224 E HN 0.460 nan 8.360 nan 0.000 0.502 225 N N 0.735 119.328 118.700 -0.178 0.000 2.120 225 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 225 N C 1.620 177.024 175.510 -0.176 0.000 1.024 225 N CA 1.197 54.165 53.050 -0.136 0.000 0.852 225 N CB -0.050 38.386 38.487 -0.086 0.000 1.003 225 N HN 0.061 nan 8.380 nan 0.000 0.424 226 E N 0.300 120.352 120.200 -0.246 0.000 2.107 226 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 226 E C 1.068 177.493 176.600 -0.292 0.000 0.982 226 E CA 0.829 57.058 56.400 -0.284 0.000 0.809 226 E CB 0.045 29.502 29.700 -0.405 0.000 0.756 226 E HN 0.238 nan 8.360 nan 0.000 0.459 227 M N -0.211 119.144 119.600 -0.409 0.000 2.696 227 M HA 0.133 4.613 4.480 -0.000 0.000 0.220 227 M C 1.140 177.310 176.300 -0.217 0.000 1.133 227 M CA 0.536 55.621 55.300 -0.358 0.000 1.016 227 M CB -0.013 32.208 32.600 -0.633 0.000 1.740 227 M HN 0.189 nan 8.290 nan 0.000 0.502 228 A N 0.481 123.199 122.820 -0.169 0.000 1.983 228 A HA 0.016 4.336 4.320 -0.000 0.000 0.207 228 A C 2.154 179.690 177.584 -0.080 0.000 1.412 228 A CA 1.077 53.049 52.037 -0.109 0.000 0.750 228 A CB -0.705 18.235 19.000 -0.100 0.000 1.047 228 A HN 0.448 nan 8.150 nan 0.000 0.504 229 T N -0.694 113.810 114.554 -0.083 0.000 2.759 229 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 229 T C 1.967 176.637 174.700 -0.050 0.000 1.042 229 T CA 1.903 63.966 62.100 -0.063 0.000 1.140 229 T CB -0.882 67.945 68.868 -0.068 0.000 0.864 229 T HN 0.732 nan 8.240 nan 0.000 0.455 230 A N 2.639 125.423 122.820 -0.061 0.000 1.893 230 A HA -0.098 4.222 4.320 -0.000 0.000 0.222 230 A C 2.876 180.455 177.584 -0.008 0.000 1.309 230 A CA 3.208 55.229 52.037 -0.026 0.000 0.681 230 A CB -1.658 17.323 19.000 -0.032 0.000 0.842 230 A HN 0.898 nan 8.150 nan 0.000 0.468 231 A N -2.093 120.715 122.820 -0.019 0.000 1.898 231 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 231 A C 2.498 180.079 177.584 -0.006 0.000 1.181 231 A CA 2.218 54.250 52.037 -0.008 0.000 0.620 231 A CB -0.864 18.127 19.000 -0.015 0.000 0.819 231 A HN 0.573 nan 8.150 nan 0.000 0.442 232 S N -1.227 114.465 115.700 -0.013 0.000 2.387 232 S HA 0.037 4.507 4.470 -0.000 0.000 0.226 232 S C 1.432 176.028 174.600 -0.006 0.000 1.026 232 S CA 0.991 59.184 58.200 -0.010 0.000 0.972 232 S CB -0.279 62.912 63.200 -0.016 0.000 0.814 232 S HN 0.576 nan 8.310 nan 0.000 0.477 233 S N -0.292 115.404 115.700 -0.007 0.000 2.690 233 S HA 0.595 5.065 4.470 -0.000 0.000 0.285 233 S C -0.714 173.891 174.600 0.008 0.000 1.135 233 S CA -0.607 57.591 58.200 -0.003 0.000 1.020 233 S CB 1.279 64.474 63.200 -0.009 0.000 1.159 233 S HN 0.215 nan 8.310 nan 0.000 0.534 234 S N 1.089 116.796 115.700 0.012 0.000 2.293 234 S HA 0.392 4.862 4.470 -0.000 0.000 0.154 234 S C -0.104 174.512 174.600 0.027 0.000 1.602 234 S CA -0.651 57.562 58.200 0.022 0.000 1.260 234 S CB 0.997 64.208 63.200 0.019 0.000 1.270 234 S HN 0.524 nan 8.310 nan 0.000 0.416 235 S N 1.557 117.279 115.700 0.037 0.000 3.128 235 S HA 0.367 4.837 4.470 -0.000 0.000 0.171 235 S C 0.916 175.561 174.600 0.074 0.000 0.707 235 S CA -0.295 57.930 58.200 0.041 0.000 0.851 235 S CB -0.435 62.779 63.200 0.024 0.000 0.872 235 S HN 0.557 nan 8.310 nan 0.000 0.724 236 L N 1.992 123.286 121.223 0.117 0.000 2.786 236 L HA 0.237 4.577 4.340 -0.000 0.000 0.250 236 L C -0.157 176.840 176.870 0.210 0.000 1.151 236 L CA 0.677 55.643 54.840 0.209 0.000 0.910 236 L CB -0.633 41.636 42.059 0.350 0.000 1.082 236 L HN 0.394 nan 8.230 nan 0.000 0.433 237 E N 0.991 121.269 120.200 0.130 0.000 3.037 237 E HA 0.214 4.564 4.350 -0.000 0.000 0.220 237 E C -0.502 176.142 176.600 0.073 0.000 1.142 237 E CA -0.442 56.014 56.400 0.094 0.000 0.888 237 E CB 0.854 30.604 29.700 0.083 0.000 1.329 237 E HN 0.085 nan 8.360 nan 0.000 0.409 238 K N 1.060 121.504 120.400 0.073 0.000 2.218 238 K HA 0.291 4.611 4.320 -0.000 0.000 0.276 238 K C 0.145 176.796 176.600 0.085 0.000 1.022 238 K CA -0.349 55.981 56.287 0.072 0.000 0.946 238 K CB 1.326 33.866 32.500 0.066 0.000 1.000 238 K HN 0.124 nan 8.250 nan 0.000 0.468 239 S N 2.349 118.103 115.700 0.089 0.000 2.489 239 S HA 0.284 4.754 4.470 -0.000 0.000 0.277 239 S C -0.634 174.065 174.600 0.164 0.000 1.230 239 S CA -0.487 57.770 58.200 0.094 0.000 1.053 239 S CB 0.148 63.379 63.200 0.052 0.000 0.955 239 S HN 0.445 nan 8.310 nan 0.000 0.488 240 Y N 1.635 121.935 120.300 0.001 0.000 2.693 240 Y HA 0.583 5.133 4.550 -0.000 0.000 0.331 240 Y C -0.512 175.384 175.900 -0.006 0.000 1.092 240 Y CA -1.530 56.571 58.100 0.002 0.000 1.131 240 Y CB 1.489 39.954 38.460 0.008 0.000 1.318 240 Y HN 0.621 nan 8.280 nan 0.000 0.510 241 E N 2.431 122.136 120.200 -0.825 0.000 2.265 241 E HA 0.467 4.817 4.350 -0.000 0.000 0.262 241 E C -1.815 174.420 176.600 -0.608 0.000 0.889 241 E CA -0.309 55.741 56.400 -0.584 0.000 0.789 241 E CB 1.021 30.431 29.700 -0.484 0.000 1.221 241 E HN 0.675 nan 8.360 nan 0.000 0.414 242 L N 4.210 125.306 121.223 -0.212 0.000 2.492 242 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 242 L C -1.469 175.369 176.870 -0.053 0.000 1.062 242 L CA -2.235 52.570 54.840 -0.057 0.000 0.817 242 L CB 0.671 42.770 42.059 0.066 0.000 1.441 242 L HN 0.534 nan 8.230 nan 0.000 0.493 243 P HA -0.082 nan 4.420 nan 0.000 0.239 243 P C -0.236 177.060 177.300 -0.007 0.000 1.184 243 P CA 0.722 63.817 63.100 -0.008 0.000 0.760 243 P CB -0.081 31.626 31.700 0.012 0.000 0.884 244 D N -1.041 119.356 120.400 -0.006 0.000 2.527 244 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 244 D C 1.044 177.319 176.300 -0.042 0.000 1.029 244 D CA 0.871 54.863 54.000 -0.012 0.000 0.951 244 D CB -1.116 39.687 40.800 0.005 0.000 1.093 244 D HN 0.051 nan 8.370 nan 0.000 0.464 245 G N 0.661 109.421 108.800 -0.066 0.000 2.970 245 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.249 245 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.249 245 G C -0.670 174.170 174.900 -0.100 0.000 1.113 245 G CA -0.117 44.926 45.100 -0.095 0.000 1.119 245 G HN 0.495 nan 8.290 nan 0.000 0.552 246 Q N -0.012 119.704 119.800 -0.139 0.000 2.301 246 Q HA 0.663 5.003 4.340 -0.000 0.000 0.267 246 Q C 0.391 176.289 176.000 -0.171 0.000 1.035 246 Q CA -0.726 54.970 55.803 -0.179 0.000 0.856 246 Q CB 1.974 30.527 28.738 -0.308 0.000 1.337 246 Q HN 1.151 nan 8.270 nan 0.000 0.450 247 V N 5.949 125.784 119.914 -0.133 0.000 2.220 247 V HA 0.200 4.320 4.120 -0.000 0.000 0.236 247 V C -0.339 175.710 176.094 -0.074 0.000 1.314 247 V CA 0.022 62.273 62.300 -0.082 0.000 1.349 247 V CB -1.398 30.396 31.823 -0.049 0.000 1.428 247 V HN 0.645 nan 8.190 nan 0.000 0.495 248 I N 3.935 124.468 120.570 -0.061 0.000 2.416 248 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 248 I C 0.351 176.492 176.117 0.039 0.000 1.051 248 I CA 0.596 61.882 61.300 -0.023 0.000 1.375 248 I CB 1.214 39.218 38.000 0.006 0.000 1.407 248 I HN 0.316 nan 8.210 nan 0.000 0.516 249 T N 8.285 122.862 114.554 0.038 0.000 2.744 249 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 249 T C -0.164 174.569 174.700 0.054 0.000 0.957 249 T CA -0.081 62.050 62.100 0.051 0.000 1.002 249 T CB 0.479 69.373 68.868 0.043 0.000 0.919 249 T HN 0.626 nan 8.240 nan 0.000 0.468 250 I N 2.604 123.206 120.570 0.052 0.000 2.377 250 I HA 0.645 4.815 4.170 -0.000 0.000 0.293 250 I C 0.656 176.769 176.117 -0.006 0.000 0.987 250 I CA 0.066 61.378 61.300 0.020 0.000 1.185 250 I CB 1.147 39.154 38.000 0.012 0.000 1.341 250 I HN 0.757 nan 8.210 nan 0.000 0.455 251 G N 5.214 113.978 108.800 -0.061 0.000 2.509 251 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.168 251 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.168 251 G C 0.837 175.539 174.900 -0.330 0.000 1.415 251 G CA 0.350 45.411 45.100 -0.065 0.000 0.686 251 G HN 0.613 nan 8.290 nan 0.000 0.677 252 N N 1.073 119.527 118.700 -0.411 0.000 2.309 252 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 252 N C 1.551 176.469 175.510 -0.986 0.000 1.018 252 N CA 1.525 54.021 53.050 -0.923 0.000 0.876 252 N CB -0.093 38.230 38.487 -0.272 0.000 0.972 252 N HN 0.253 nan 8.380 nan 0.000 0.434 253 E N 1.369 121.262 120.200 -0.511 0.000 2.118 253 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 253 E C 2.003 178.366 176.600 -0.395 0.000 0.992 253 E CA 0.986 57.170 56.400 -0.360 0.000 0.804 253 E CB -0.159 29.403 29.700 -0.230 0.000 0.741 253 E HN 0.446 nan 8.360 nan 0.000 0.458 254 R N 0.020 120.246 120.500 -0.457 0.000 2.249 254 R HA -0.234 4.106 4.340 -0.000 0.000 0.229 254 R C 2.101 178.064 176.300 -0.561 0.000 1.104 254 R CA 2.220 58.031 56.100 -0.482 0.000 0.876 254 R CB -1.180 28.832 30.300 -0.479 0.000 0.871 254 R HN 0.406 nan 8.270 nan 0.000 0.426 255 F N -0.711 118.951 119.950 -0.480 0.000 2.693 255 F HA 0.398 4.925 4.527 -0.000 0.000 0.303 255 F C 1.895 177.579 175.800 -0.193 0.000 1.097 255 F CA -0.379 57.371 58.000 -0.417 0.000 1.330 255 F CB -0.021 38.743 39.000 -0.394 0.000 1.067 255 F HN -0.133 nan 8.300 nan 0.000 0.565 256 R N -0.845 119.519 120.500 -0.227 0.000 2.254 256 R HA 0.118 4.458 4.340 -0.000 0.000 0.193 256 R C 1.773 178.034 176.300 -0.064 0.000 0.929 256 R CA 0.623 56.654 56.100 -0.116 0.000 1.038 256 R CB -0.373 29.883 30.300 -0.073 0.000 1.009 256 R HN 0.492 nan 8.270 nan 0.000 0.512 257 C N 0.950 120.150 119.300 -0.168 0.000 2.631 257 C HA 0.162 4.622 4.460 -0.000 0.000 0.283 257 C C -0.798 174.128 174.990 -0.106 0.000 1.295 257 C CA 0.009 58.936 59.018 -0.152 0.000 1.697 257 C CB -0.404 27.196 27.740 -0.234 0.000 2.128 257 C HN 0.296 nan 8.230 nan 0.000 0.503 258 P HA -0.110 nan 4.420 nan 0.000 0.220 258 P C 1.098 178.468 177.300 0.117 0.000 1.148 258 P CA 1.532 64.486 63.100 -0.243 0.000 0.803 258 P CB -0.267 30.955 31.700 -0.797 0.000 0.782 259 E N 0.162 120.415 120.200 0.089 0.000 2.169 259 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 259 E C 1.653 178.402 176.600 0.247 0.000 1.016 259 E CA 2.223 58.741 56.400 0.198 0.000 0.817 259 E CB -1.191 28.532 29.700 0.038 0.000 0.736 259 E HN 0.161 nan 8.360 nan 0.000 0.462 260 T N 0.302 114.961 114.554 0.175 0.000 2.951 260 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 260 T C 1.745 176.445 174.700 -0.001 0.000 1.073 260 T CA 0.969 63.141 62.100 0.119 0.000 1.134 260 T CB -0.147 68.850 68.868 0.214 0.000 0.884 260 T HN 0.146 nan 8.240 nan 0.000 0.479 261 L N -0.329 120.862 121.223 -0.052 0.000 2.083 261 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 261 L C 2.127 178.660 176.870 -0.562 0.000 1.083 261 L CA 1.334 56.016 54.840 -0.264 0.000 0.752 261 L CB -0.748 41.133 42.059 -0.297 0.000 0.899 261 L HN 0.208 nan 8.230 nan 0.000 0.433 262 F N -0.445 119.488 119.950 -0.029 0.000 2.053 262 F HA -0.085 4.442 4.527 -0.000 0.000 0.292 262 F C 1.481 177.215 175.800 -0.110 0.000 1.125 262 F CA 0.766 58.717 58.000 -0.081 0.000 1.193 262 F CB -0.134 38.794 39.000 -0.119 0.000 0.996 262 F HN 0.036 nan 8.300 nan 0.000 0.470 263 Q N 0.697 120.500 119.800 0.005 0.000 2.294 263 Q HA 0.307 4.647 4.340 -0.000 0.000 0.264 263 Q C -2.498 173.339 176.000 -0.272 0.000 0.992 263 Q CA -2.203 53.532 55.803 -0.113 0.000 0.747 263 Q CB 1.957 30.643 28.738 -0.088 0.000 1.262 263 Q HN -0.131 nan 8.270 nan 0.000 0.452 264 P HA 0.089 nan 4.420 nan 0.000 0.253 264 P C 0.093 177.155 177.300 -0.397 0.000 1.260 264 P CA 0.201 63.150 63.100 -0.251 0.000 0.800 264 P CB 0.548 32.155 31.700 -0.155 0.000 1.162 265 S N -0.617 114.702 115.700 -0.635 0.000 2.595 265 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 265 S C 0.963 175.091 174.600 -0.786 0.000 0.974 265 S CA 0.623 58.428 58.200 -0.659 0.000 0.942 265 S CB -1.002 61.858 63.200 -0.568 0.000 0.766 265 S HN 0.259 nan 8.310 nan 0.000 0.536 266 F N -0.021 119.845 119.950 -0.140 0.000 2.776 266 F HA 0.336 4.863 4.527 -0.000 0.000 0.300 266 F C 1.613 177.265 175.800 -0.248 0.000 1.116 266 F CA -0.134 57.771 58.000 -0.159 0.000 1.375 266 F CB -0.315 38.573 39.000 -0.186 0.000 1.109 266 F HN 0.190 nan 8.300 nan 0.000 0.585 267 I N -0.097 120.293 120.570 -0.300 0.000 2.206 267 I HA 0.103 4.273 4.170 -0.000 0.000 0.239 267 I C 1.383 177.371 176.117 -0.216 0.000 1.078 267 I CA 1.274 62.350 61.300 -0.372 0.000 1.367 267 I CB -0.450 37.313 38.000 -0.394 0.000 1.078 267 I HN 0.200 nan 8.210 nan 0.000 0.413 268 G N 1.292 109.963 108.800 -0.215 0.000 2.467 268 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.226 268 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.226 268 G C -0.553 174.258 174.900 -0.148 0.000 1.162 268 G CA -0.745 44.255 45.100 -0.167 0.000 0.838 268 G HN -0.041 nan 8.290 nan 0.000 0.498 269 M N 1.630 121.127 119.600 -0.172 0.000 2.314 269 M HA 0.478 4.958 4.480 -0.000 0.000 0.342 269 M C 1.659 177.894 176.300 -0.108 0.000 1.171 269 M CA -1.332 53.893 55.300 -0.126 0.000 1.098 269 M CB 1.087 33.615 32.600 -0.119 0.000 1.559 269 M HN 0.372 nan 8.290 nan 0.000 0.459 270 E N 1.188 121.343 120.200 -0.075 0.000 2.170 270 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 270 E C 0.658 177.227 176.600 -0.051 0.000 0.981 270 E CA 0.656 57.021 56.400 -0.058 0.000 0.830 270 E CB -0.192 29.484 29.700 -0.041 0.000 0.775 270 E HN 0.580 nan 8.360 nan 0.000 0.470 271 S N 0.138 115.807 115.700 -0.050 0.000 2.207 271 S HA 0.502 4.972 4.470 -0.000 0.000 0.226 271 S C 0.857 175.432 174.600 -0.041 0.000 1.286 271 S CA 0.196 58.372 58.200 -0.040 0.000 1.004 271 S CB 0.266 63.446 63.200 -0.034 0.000 0.907 271 S HN 0.460 nan 8.310 nan 0.000 0.443 272 A N -0.710 122.090 122.820 -0.033 0.000 3.453 272 A HA 0.816 5.135 4.320 -0.000 0.000 0.159 272 A C 0.592 178.175 177.584 -0.002 0.000 1.974 272 A CA 0.197 52.225 52.037 -0.014 0.000 1.121 272 A CB -0.665 18.329 19.000 -0.010 0.000 1.879 272 A HN 1.494 nan 8.150 nan 0.000 0.752 273 G N -2.488 106.326 108.800 0.023 0.000 2.340 273 G HA2 0.385 4.345 3.960 -0.000 0.000 0.298 273 G HA3 0.385 4.345 3.960 -0.000 0.000 0.298 273 G C 0.223 175.164 174.900 0.068 0.000 1.498 273 G CA -0.055 45.069 45.100 0.040 0.000 0.847 273 G HN 0.753 nan 8.290 nan 0.000 0.594 274 I N 0.039 120.579 120.570 -0.050 0.000 2.315 274 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 274 I C 2.579 178.761 176.117 0.107 0.000 1.117 274 I CA 2.070 63.315 61.300 -0.091 0.000 1.404 274 I CB -0.172 37.598 38.000 -0.383 0.000 1.071 274 I HN 0.807 nan 8.210 nan 0.000 0.419 275 H N -0.543 118.543 119.070 0.026 0.000 2.290 275 H HA -0.258 4.298 4.556 -0.000 0.000 0.298 275 H C 2.081 177.491 175.328 0.135 0.000 1.087 275 H CA 1.307 57.438 56.048 0.138 0.000 1.291 275 H CB -0.473 29.394 29.762 0.175 0.000 1.369 275 H HN 0.337 nan 8.280 nan 0.000 0.492 276 E N 1.156 121.311 120.200 -0.074 0.000 2.026 276 E HA -0.196 4.154 4.350 -0.000 0.000 0.206 276 E C 2.394 179.038 176.600 0.074 0.000 1.028 276 E CA 2.675 59.019 56.400 -0.094 0.000 0.845 276 E CB -0.594 29.028 29.700 -0.130 0.000 0.772 276 E HN 0.465 nan 8.360 nan 0.000 0.462 277 T N -0.354 114.241 114.554 0.068 0.000 2.665 277 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 277 T C 1.907 176.662 174.700 0.092 0.000 1.035 277 T CA 1.944 64.081 62.100 0.062 0.000 1.151 277 T CB -0.769 68.122 68.868 0.039 0.000 0.862 277 T HN 0.293 nan 8.240 nan 0.000 0.438 278 T N 0.400 115.033 114.554 0.131 0.000 2.737 278 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 278 T C 1.558 176.398 174.700 0.233 0.000 1.040 278 T CA 1.412 63.611 62.100 0.165 0.000 1.142 278 T CB -0.341 68.641 68.868 0.191 0.000 0.861 278 T HN 0.506 nan 8.240 nan 0.000 0.456 279 Y N 1.427 121.805 120.300 0.130 0.000 2.301 279 Y HA 0.182 4.732 4.550 -0.000 0.000 0.295 279 Y C 2.361 178.353 175.900 0.154 0.000 1.119 279 Y CA 0.608 58.826 58.100 0.197 0.000 1.162 279 Y CB -0.346 38.197 38.460 0.139 0.000 1.046 279 Y HN 0.034 nan 8.280 nan 0.000 0.538 280 N N -0.021 118.698 118.700 0.032 0.000 2.166 280 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 280 N C 1.738 177.197 175.510 -0.085 0.000 1.019 280 N CA 1.714 54.728 53.050 -0.059 0.000 0.856 280 N CB -0.304 38.189 38.487 0.010 0.000 0.993 280 N HN 0.298 nan 8.380 nan 0.000 0.426 281 S N 0.042 115.717 115.700 -0.042 0.000 2.469 281 S HA 0.056 4.526 4.470 -0.000 0.000 0.238 281 S C 1.851 176.388 174.600 -0.106 0.000 0.998 281 S CA 0.482 58.653 58.200 -0.049 0.000 0.957 281 S CB 0.036 63.232 63.200 -0.007 0.000 0.764 281 S HN 0.383 nan 8.310 nan 0.000 0.514 282 I N 0.108 120.575 120.570 -0.171 0.000 2.628 282 I HA -0.004 4.166 4.170 -0.000 0.000 0.255 282 I C 2.265 178.219 176.117 -0.272 0.000 1.119 282 I CA 0.519 61.630 61.300 -0.315 0.000 1.448 282 I CB -0.344 37.260 38.000 -0.661 0.000 1.133 282 I HN 0.235 nan 8.210 nan 0.000 0.438 283 M N 0.954 120.394 119.600 -0.265 0.000 2.106 283 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 283 M C 1.105 177.319 176.300 -0.143 0.000 1.068 283 M CA 1.415 56.594 55.300 -0.202 0.000 1.100 283 M CB -0.465 31.970 32.600 -0.276 0.000 1.351 283 M HN -0.048 nan 8.290 nan 0.000 0.404 284 K N 0.967 121.282 120.400 -0.142 0.000 2.222 284 K HA 0.192 4.512 4.320 -0.000 0.000 0.243 284 K C -1.327 175.166 176.600 -0.178 0.000 1.160 284 K CA -0.173 56.028 56.287 -0.144 0.000 1.090 284 K CB -0.364 32.068 32.500 -0.112 0.000 1.694 284 K HN 0.311 nan 8.250 nan 0.000 0.361 285 C N 1.759 120.947 119.300 -0.187 0.000 3.292 285 C HA 0.341 4.801 4.460 -0.000 0.000 0.338 285 C C -1.000 173.898 174.990 -0.152 0.000 1.323 285 C CA -1.087 57.818 59.018 -0.188 0.000 1.232 285 C CB 1.120 28.771 27.740 -0.148 0.000 1.517 285 C HN 0.864 nan 8.230 nan 0.000 0.470 286 D N 1.042 121.372 120.400 -0.116 0.000 2.378 286 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 286 D C 0.963 177.216 176.300 -0.078 0.000 1.180 286 D CA 0.387 54.333 54.000 -0.090 0.000 0.895 286 D CB 0.781 41.539 40.800 -0.070 0.000 1.192 286 D HN 0.653 nan 8.370 nan 0.000 0.438 287 I N 1.153 121.689 120.570 -0.057 0.000 2.617 287 I HA -0.169 4.001 4.170 -0.000 0.000 0.256 287 I C 0.906 177.010 176.117 -0.022 0.000 1.167 287 I CA 0.960 62.242 61.300 -0.030 0.000 1.469 287 I CB 0.189 38.176 38.000 -0.023 0.000 1.098 287 I HN 0.289 nan 8.210 nan 0.000 0.436 288 D N 0.777 121.150 120.400 -0.046 0.000 2.349 288 D HA 0.058 4.698 4.640 -0.000 0.000 0.214 288 D C 1.543 177.809 176.300 -0.057 0.000 1.063 288 D CA 0.702 54.676 54.000 -0.042 0.000 0.847 288 D CB 0.577 41.342 40.800 -0.058 0.000 0.933 288 D HN 0.561 nan 8.370 nan 0.000 0.513 289 I N -3.081 117.443 120.570 -0.077 0.000 4.323 289 I HA 0.201 4.371 4.170 -0.000 0.000 0.328 289 I C 1.999 178.089 176.117 -0.046 0.000 1.310 289 I CA -0.325 60.938 61.300 -0.062 0.000 1.186 289 I CB 0.074 37.986 38.000 -0.145 0.000 1.130 289 I HN -0.335 nan 8.210 nan 0.000 0.411 290 R N 2.159 122.613 120.500 -0.076 0.000 2.133 290 R HA -0.202 4.138 4.340 -0.000 0.000 0.245 290 R C 1.706 178.005 176.300 -0.001 0.000 1.137 290 R CA 2.089 58.107 56.100 -0.137 0.000 0.947 290 R CB -0.414 29.913 30.300 0.043 0.000 0.865 290 R HN 0.372 nan 8.270 nan 0.000 0.437 291 K N 0.621 121.099 120.400 0.131 0.000 2.126 291 K HA -0.260 4.060 4.320 -0.000 0.000 0.224 291 K C 1.430 178.129 176.600 0.166 0.000 0.816 291 K CA 2.216 58.598 56.287 0.158 0.000 0.984 291 K CB -1.190 31.371 32.500 0.100 0.000 0.652 291 K HN 0.413 nan 8.250 nan 0.000 0.702 292 D N 0.700 121.180 120.400 0.133 0.000 2.355 292 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 292 D C 2.112 178.470 176.300 0.096 0.000 1.004 292 D CA 0.242 54.318 54.000 0.128 0.000 0.880 292 D CB 0.079 40.963 40.800 0.141 0.000 0.911 292 D HN 0.167 nan 8.370 nan 0.000 0.528 293 L N 0.060 121.302 121.223 0.032 0.000 1.988 293 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 293 L C 2.276 179.135 176.870 -0.017 0.000 1.071 293 L CA 1.224 56.031 54.840 -0.055 0.000 0.744 293 L CB -0.551 41.376 42.059 -0.221 0.000 0.893 293 L HN 0.041 nan 8.230 nan 0.000 0.433 294 Y N -0.194 120.157 120.300 0.085 0.000 2.315 294 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 294 Y C 2.244 178.196 175.900 0.085 0.000 1.154 294 Y CA 0.774 58.937 58.100 0.104 0.000 1.229 294 Y CB -0.741 37.797 38.460 0.131 0.000 0.980 294 Y HN 0.153 nan 8.280 nan 0.000 0.540 295 A N -0.425 122.532 122.820 0.228 0.000 2.359 295 A HA 0.128 4.448 4.320 -0.000 0.000 0.240 295 A C 0.677 178.317 177.584 0.093 0.000 1.306 295 A CA 0.162 52.285 52.037 0.144 0.000 0.898 295 A CB -0.510 18.565 19.000 0.124 0.000 0.956 295 A HN 0.381 nan 8.150 nan 0.000 0.497 296 N N 0.865 119.616 118.700 0.085 0.000 2.604 296 N HA 0.040 4.780 4.740 -0.000 0.000 0.284 296 N C -1.416 174.124 175.510 0.051 0.000 1.716 296 N CA -0.208 52.871 53.050 0.048 0.000 0.859 296 N CB 0.361 38.857 38.487 0.015 0.000 1.403 296 N HN 0.316 nan 8.380 nan 0.000 0.501 297 N N 1.630 120.377 118.700 0.078 0.000 2.399 297 N HA 0.130 4.870 4.740 -0.000 0.000 0.259 297 N C 0.319 175.870 175.510 0.068 0.000 1.160 297 N CA 0.233 53.333 53.050 0.083 0.000 0.946 297 N CB 1.617 40.174 38.487 0.116 0.000 1.156 297 N HN 0.086 nan 8.380 nan 0.000 0.489 298 V N 0.390 120.337 119.914 0.055 0.000 3.166 298 V HA 0.735 4.855 4.120 -0.000 0.000 0.317 298 V C 0.023 176.152 176.094 0.058 0.000 1.136 298 V CA -0.951 61.378 62.300 0.048 0.000 1.035 298 V CB 2.140 33.979 31.823 0.027 0.000 1.110 298 V HN 0.436 nan 8.190 nan 0.000 0.450 299 M N 1.136 120.770 119.600 0.057 0.000 2.622 299 M HA 0.718 5.198 4.480 -0.000 0.000 0.276 299 M C -0.860 175.475 176.300 0.059 0.000 1.265 299 M CA -0.239 55.102 55.300 0.069 0.000 0.850 299 M CB 2.548 35.199 32.600 0.085 0.000 1.720 299 M HN 0.933 nan 8.290 nan 0.000 0.465 300 S N -0.019 115.720 115.700 0.065 0.000 2.537 300 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 300 S C -0.879 173.753 174.600 0.054 0.000 1.148 300 S CA 0.385 58.620 58.200 0.058 0.000 0.868 300 S CB 1.955 65.195 63.200 0.067 0.000 1.115 300 S HN 1.428 nan 8.310 nan 0.000 0.461 301 G N 1.462 110.280 108.800 0.031 0.000 2.408 301 G HA2 0.258 4.218 3.960 -0.000 0.000 0.682 301 G HA3 0.258 4.218 3.960 -0.000 0.000 0.682 301 G C 0.573 175.444 174.900 -0.049 0.000 1.303 301 G CA 0.053 45.160 45.100 0.011 0.000 0.966 301 G HN 1.527 nan 8.290 nan 0.000 0.560 302 G N -1.623 107.134 108.800 -0.072 0.000 2.464 302 G HA2 0.248 4.208 3.960 -0.000 0.000 0.217 302 G HA3 0.248 4.208 3.960 -0.000 0.000 0.217 302 G C 1.470 176.248 174.900 -0.203 0.000 1.138 302 G CA 2.181 47.199 45.100 -0.138 0.000 0.793 302 G HN 1.157 nan 8.290 nan 0.000 0.539 303 T N 0.705 115.176 114.554 -0.137 0.000 3.081 303 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 303 T C 2.540 177.240 174.700 0.001 0.000 1.100 303 T CA 1.262 63.279 62.100 -0.138 0.000 1.038 303 T CB 0.052 68.925 68.868 0.008 0.000 0.962 303 T HN 0.488 nan 8.240 nan 0.000 0.516 304 T N -0.122 114.437 114.554 0.009 0.000 3.067 304 T HA 0.131 4.481 4.350 -0.000 0.000 0.261 304 T C 2.054 176.791 174.700 0.062 0.000 1.110 304 T CA 0.057 62.217 62.100 0.099 0.000 1.113 304 T CB -0.266 68.654 68.868 0.087 0.000 0.917 304 T HN 0.078 nan 8.240 nan 0.000 0.499 305 M N 0.914 120.453 119.600 -0.101 0.000 2.089 305 M HA -0.054 4.426 4.480 -0.000 0.000 0.257 305 M C 0.405 176.703 176.300 -0.005 0.000 1.071 305 M CA 1.099 56.333 55.300 -0.110 0.000 1.096 305 M CB -1.152 31.317 32.600 -0.219 0.000 1.330 305 M HN 0.343 nan 8.290 nan 0.000 0.403 306 Y N 0.925 121.248 120.300 0.037 0.000 3.149 306 Y HA -0.134 4.416 4.550 -0.000 0.000 0.347 306 Y C -1.552 174.385 175.900 0.062 0.000 1.272 306 Y CA -1.151 56.980 58.100 0.051 0.000 1.539 306 Y CB -1.041 37.459 38.460 0.067 0.000 1.244 306 Y HN 0.246 nan 8.280 nan 0.000 0.636 307 P HA 0.176 nan 4.420 nan 0.000 0.276 307 P C 0.658 178.066 177.300 0.180 0.000 1.252 307 P CA 0.341 63.551 63.100 0.184 0.000 0.802 307 P CB 1.006 32.802 31.700 0.161 0.000 1.035 308 G N 0.710 109.578 108.800 0.113 0.000 2.168 308 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 308 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 308 G C 0.614 175.515 174.900 0.003 0.000 0.977 308 G CA 0.435 45.582 45.100 0.077 0.000 0.659 308 G HN 0.599 nan 8.290 nan 0.000 0.533 309 I N -0.414 120.167 120.570 0.020 0.000 2.867 309 I HA 0.433 4.603 4.170 -0.000 0.000 0.265 309 I C 2.647 178.761 176.117 -0.005 0.000 1.162 309 I CA 1.478 62.762 61.300 -0.027 0.000 1.471 309 I CB -0.116 37.944 38.000 0.099 0.000 1.123 309 I HN 0.214 nan 8.210 nan 0.000 0.440 310 A N 0.729 123.569 122.820 0.032 0.000 1.933 310 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 310 A C 1.703 179.290 177.584 0.005 0.000 1.175 310 A CA 2.282 54.339 52.037 0.033 0.000 0.628 310 A CB -0.961 18.062 19.000 0.039 0.000 0.814 310 A HN 0.538 nan 8.150 nan 0.000 0.444 311 D N -1.227 119.164 120.400 -0.014 0.000 2.265 311 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 311 D C 2.039 178.294 176.300 -0.075 0.000 0.977 311 D CA 1.372 55.351 54.000 -0.035 0.000 0.871 311 D CB -0.039 40.742 40.800 -0.033 0.000 0.925 311 D HN 0.386 nan 8.370 nan 0.000 0.485 312 R N -0.224 120.196 120.500 -0.134 0.000 2.090 312 R HA 0.105 4.445 4.340 -0.000 0.000 0.219 312 R C 1.785 178.019 176.300 -0.111 0.000 1.100 312 R CA 0.786 56.741 56.100 -0.242 0.000 0.991 312 R CB -0.013 29.908 30.300 -0.632 0.000 0.893 312 R HN 0.015 nan 8.270 nan 0.000 0.443 313 M N 0.213 119.805 119.600 -0.013 0.000 2.175 313 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 313 M C 1.955 178.291 176.300 0.060 0.000 1.063 313 M CA 1.435 56.787 55.300 0.086 0.000 1.119 313 M CB -0.986 31.687 32.600 0.123 0.000 1.377 313 M HN 0.108 nan 8.290 nan 0.000 0.415 314 Q N 0.889 120.706 119.800 0.028 0.000 2.291 314 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 314 Q C 1.872 177.874 176.000 0.003 0.000 0.976 314 Q CA 1.611 57.425 55.803 0.018 0.000 0.875 314 Q CB -0.017 28.726 28.738 0.009 0.000 0.927 314 Q HN 0.560 nan 8.270 nan 0.000 0.450 315 K N -0.725 119.670 120.400 -0.008 0.000 2.274 315 K HA 0.050 4.370 4.320 -0.000 0.000 0.219 315 K C 1.162 177.761 176.600 -0.002 0.000 1.058 315 K CA 0.550 56.826 56.287 -0.018 0.000 0.920 315 K CB 0.142 32.616 32.500 -0.043 0.000 1.124 315 K HN 0.075 nan 8.250 nan 0.000 0.464 316 E N 1.113 121.321 120.200 0.013 0.000 2.489 316 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 316 E C 1.742 178.434 176.600 0.154 0.000 1.057 316 E CA -0.078 56.368 56.400 0.078 0.000 0.866 316 E CB 0.435 30.163 29.700 0.046 0.000 0.916 316 E HN 0.301 nan 8.360 nan 0.000 0.500 317 I N 1.143 121.780 120.570 0.111 0.000 2.130 317 I HA -0.191 3.979 4.170 -0.000 0.000 0.232 317 I C 2.375 178.447 176.117 -0.076 0.000 1.064 317 I CA 1.361 62.702 61.300 0.068 0.000 1.338 317 I CB -1.772 36.298 38.000 0.118 0.000 1.084 317 I HN 0.037 nan 8.210 nan 0.000 0.404 318 T N 2.098 116.611 114.554 -0.069 0.000 2.714 318 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 318 T C 1.962 176.589 174.700 -0.122 0.000 1.036 318 T CA 1.789 63.823 62.100 -0.110 0.000 1.148 318 T CB -0.752 68.082 68.868 -0.058 0.000 0.856 318 T HN 0.475 nan 8.240 nan 0.000 0.462 319 A N 1.092 123.871 122.820 -0.067 0.000 2.084 319 A HA -0.029 4.291 4.320 -0.000 0.000 0.221 319 A C 2.291 179.823 177.584 -0.087 0.000 1.161 319 A CA 1.296 53.304 52.037 -0.047 0.000 0.653 319 A CB -0.799 18.210 19.000 0.015 0.000 0.802 319 A HN 0.594 nan 8.150 nan 0.000 0.457 320 L N -1.487 119.625 121.223 -0.185 0.000 2.202 320 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 320 L C 1.672 178.328 176.870 -0.358 0.000 1.083 320 L CA 0.228 54.906 54.840 -0.271 0.000 0.790 320 L CB -0.747 41.069 42.059 -0.405 0.000 0.942 320 L HN 0.363 nan 8.230 nan 0.000 0.452 321 A N 1.156 123.682 122.820 -0.491 0.000 2.346 321 A HA 0.418 4.738 4.320 -0.000 0.000 0.252 321 A C -1.837 175.633 177.584 -0.189 0.000 1.089 321 A CA -0.885 50.875 52.037 -0.462 0.000 0.797 321 A CB -0.542 18.171 19.000 -0.479 0.000 1.047 321 A HN 0.039 nan 8.150 nan 0.000 0.494 322 P HA 0.166 nan 4.420 nan 0.000 0.297 322 P C 0.871 178.139 177.300 -0.052 0.000 1.303 322 P CA 0.342 63.413 63.100 -0.048 0.000 0.753 322 P CB 0.532 32.227 31.700 -0.007 0.000 1.281 323 S N -1.696 113.986 115.700 -0.030 0.000 2.406 323 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 323 S C 1.732 176.320 174.600 -0.021 0.000 1.020 323 S CA 1.660 59.845 58.200 -0.025 0.000 0.965 323 S CB -1.723 61.468 63.200 -0.015 0.000 0.798 323 S HN 0.693 nan 8.310 nan 0.000 0.488 324 T N -1.581 112.964 114.554 -0.015 0.000 2.976 324 T HA 0.296 4.646 4.350 -0.000 0.000 0.257 324 T C 0.640 175.339 174.700 -0.001 0.000 1.051 324 T CA 0.135 62.233 62.100 -0.003 0.000 1.141 324 T CB -0.339 68.532 68.868 0.006 0.000 0.881 324 T HN 0.363 nan 8.240 nan 0.000 0.461 325 M N 1.169 120.759 119.600 -0.017 0.000 2.494 325 M HA 0.606 5.086 4.480 -0.000 0.000 0.300 325 M C -0.994 175.288 176.300 -0.030 0.000 1.189 325 M CA -0.776 54.516 55.300 -0.014 0.000 0.982 325 M CB 1.096 33.673 32.600 -0.039 0.000 1.534 325 M HN -0.143 nan 8.290 nan 0.000 0.488 326 K N 3.284 123.689 120.400 0.007 0.000 2.615 326 K HA 0.389 4.709 4.320 -0.000 0.000 0.249 326 K C -1.697 174.939 176.600 0.059 0.000 0.977 326 K CA -0.439 55.859 56.287 0.018 0.000 0.833 326 K CB 1.135 33.652 32.500 0.028 0.000 1.208 326 K HN 0.670 nan 8.250 nan 0.000 0.443 327 I N 2.291 122.889 120.570 0.046 0.000 2.532 327 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 327 I C 0.399 176.566 176.117 0.084 0.000 1.014 327 I CA -0.402 60.955 61.300 0.094 0.000 1.340 327 I CB 0.878 38.920 38.000 0.071 0.000 1.422 327 I HN 0.385 nan 8.210 nan 0.000 0.528 328 K N 6.153 126.615 120.400 0.103 0.000 2.502 328 K HA 0.478 4.798 4.320 -0.000 0.000 0.254 328 K C -1.443 175.207 176.600 0.083 0.000 0.947 328 K CA -0.562 55.772 56.287 0.077 0.000 0.834 328 K CB 1.309 33.850 32.500 0.068 0.000 1.112 328 K HN 0.394 nan 8.250 nan 0.000 0.427 329 I N 6.182 126.795 120.570 0.070 0.000 2.330 329 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 329 I C 0.145 176.296 176.117 0.058 0.000 1.001 329 I CA -0.827 60.517 61.300 0.073 0.000 1.193 329 I CB 0.807 38.851 38.000 0.074 0.000 1.345 329 I HN 0.553 nan 8.210 nan 0.000 0.461 330 I N 4.102 124.706 120.570 0.057 0.000 2.577 330 I HA 0.385 4.555 4.170 -0.000 0.000 0.300 330 I C 1.406 177.550 176.117 0.047 0.000 0.990 330 I CA 0.015 61.342 61.300 0.045 0.000 1.283 330 I CB 1.696 39.720 38.000 0.039 0.000 1.411 330 I HN 0.687 nan 8.210 nan 0.000 0.515 331 A N 4.934 127.777 122.820 0.039 0.000 1.975 331 A HA 0.185 4.505 4.320 -0.000 0.000 0.215 331 A C -1.361 176.247 177.584 0.039 0.000 1.170 331 A CA 0.492 52.552 52.037 0.038 0.000 0.656 331 A CB -1.351 17.667 19.000 0.030 0.000 0.821 331 A HN 0.621 nan 8.150 nan 0.000 0.449 332 P HA 0.146 nan 4.420 nan 0.000 0.267 332 P C -2.621 174.696 177.300 0.028 0.000 1.328 332 P CA -0.910 62.208 63.100 0.030 0.000 0.990 332 P CB 0.381 32.099 31.700 0.030 0.000 1.168 333 P HA 0.047 nan 4.420 nan 0.000 0.226 333 P C 0.482 177.783 177.300 0.001 0.000 1.758 333 P CA 0.107 63.215 63.100 0.013 0.000 0.896 333 P CB -0.072 31.638 31.700 0.016 0.000 1.784 334 E N 0.385 120.589 120.200 0.008 0.000 2.389 334 E HA -0.073 4.277 4.350 -0.000 0.000 0.199 334 E C 1.657 178.254 176.600 -0.005 0.000 0.978 334 E CA -0.011 56.394 56.400 0.008 0.000 0.912 334 E CB -0.572 29.148 29.700 0.033 0.000 0.907 334 E HN 0.179 nan 8.360 nan 0.000 0.494 335 R N 1.274 121.775 120.500 0.002 0.000 2.387 335 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 335 R C 1.507 177.801 176.300 -0.010 0.000 1.121 335 R CA 0.662 56.771 56.100 0.015 0.000 1.129 335 R CB -0.295 30.020 30.300 0.025 0.000 0.905 335 R HN 0.091 nan 8.270 nan 0.000 0.477 336 K N 0.335 120.678 120.400 -0.095 0.000 2.103 336 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 336 K C 0.398 176.899 176.600 -0.165 0.000 1.052 336 K CA 1.092 57.257 56.287 -0.203 0.000 0.945 336 K CB 0.123 32.400 32.500 -0.373 0.000 0.722 336 K HN 0.283 nan 8.250 nan 0.000 0.443 337 Y N 0.087 120.445 120.300 0.097 0.000 2.458 337 Y HA 0.173 4.723 4.550 -0.000 0.000 0.256 337 Y C 1.883 177.888 175.900 0.175 0.000 1.159 337 Y CA -0.258 57.943 58.100 0.168 0.000 1.261 337 Y CB 0.294 38.894 38.460 0.234 0.000 1.119 337 Y HN -0.014 nan 8.280 nan 0.000 0.524 338 S N -0.051 115.785 115.700 0.226 0.000 2.399 338 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 338 S C 2.187 176.852 174.600 0.109 0.000 1.063 338 S CA 1.833 60.120 58.200 0.145 0.000 1.070 338 S CB -0.812 62.441 63.200 0.089 0.000 0.904 338 S HN 0.310 nan 8.310 nan 0.000 0.456 339 V N -0.060 119.933 119.914 0.131 0.000 2.237 339 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 339 V C 1.907 178.028 176.094 0.045 0.000 1.046 339 V CA 1.970 64.327 62.300 0.095 0.000 1.007 339 V CB -0.803 31.105 31.823 0.141 0.000 0.638 339 V HN 0.698 nan 8.190 nan 0.000 0.445 340 W N 0.304 121.662 121.300 0.096 0.000 2.374 340 W HA -0.146 4.514 4.660 -0.000 0.000 0.288 340 W C 2.199 178.740 176.519 0.035 0.000 1.218 340 W CA 1.609 58.992 57.345 0.064 0.000 1.245 340 W CB -0.195 29.300 29.460 0.059 0.000 1.126 340 W HN 0.185 nan 8.180 nan 0.000 0.545 341 I N 0.227 120.772 120.570 -0.042 0.000 2.127 341 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 341 I C 2.739 178.712 176.117 -0.241 0.000 1.075 341 I CA 1.722 62.952 61.300 -0.117 0.000 1.334 341 I CB -1.379 36.664 38.000 0.072 0.000 1.040 341 I HN 0.133 nan 8.210 nan 0.000 0.405 342 G N 0.628 109.336 108.800 -0.153 0.000 2.574 342 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 342 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 342 G C 1.702 176.458 174.900 -0.241 0.000 1.173 342 G CA 1.166 46.176 45.100 -0.150 0.000 0.772 342 G HN 0.529 nan 8.290 nan 0.000 0.585 343 G N 0.003 108.603 108.800 -0.333 0.000 2.556 343 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 343 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 343 G C 2.129 176.787 174.900 -0.402 0.000 1.156 343 G CA 1.800 46.668 45.100 -0.386 0.000 0.766 343 G HN 0.554 nan 8.290 nan 0.000 0.583 344 S N -0.551 114.792 115.700 -0.595 0.000 2.425 344 S HA 0.077 4.547 4.470 -0.000 0.000 0.225 344 S C 2.262 176.727 174.600 -0.226 0.000 1.024 344 S CA 0.312 58.245 58.200 -0.445 0.000 0.951 344 S CB -0.089 62.735 63.200 -0.627 0.000 0.796 344 S HN 0.220 nan 8.310 nan 0.000 0.498 345 I N 1.157 121.592 120.570 -0.225 0.000 2.584 345 I HA 0.042 4.212 4.170 -0.000 0.000 0.255 345 I C 2.050 178.052 176.117 -0.192 0.000 1.145 345 I CA 0.681 61.882 61.300 -0.166 0.000 1.462 345 I CB -0.981 36.932 38.000 -0.144 0.000 1.102 345 I HN 0.337 nan 8.210 nan 0.000 0.433 346 L N 1.618 122.691 121.223 -0.251 0.000 2.179 346 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 346 L C 2.600 179.316 176.870 -0.257 0.000 1.096 346 L CA 1.584 56.198 54.840 -0.376 0.000 0.779 346 L CB -0.886 40.790 42.059 -0.638 0.000 0.922 346 L HN 0.149 nan 8.230 nan 0.000 0.443 347 A N -0.728 122.048 122.820 -0.074 0.000 1.929 347 A HA -0.332 3.988 4.320 -0.000 0.000 0.221 347 A C 2.358 179.983 177.584 0.067 0.000 1.211 347 A CA 2.595 54.688 52.037 0.093 0.000 0.657 347 A CB -1.201 17.832 19.000 0.054 0.000 0.827 347 A HN 0.579 nan 8.150 nan 0.000 0.462 348 S N -0.615 115.084 115.700 -0.002 0.000 2.419 348 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 348 S C 0.692 175.277 174.600 -0.026 0.000 1.019 348 S CA 0.696 58.889 58.200 -0.012 0.000 0.982 348 S CB -0.441 62.737 63.200 -0.038 0.000 0.789 348 S HN 0.427 nan 8.310 nan 0.000 0.490 349 L N 2.249 123.440 121.223 -0.053 0.000 2.334 349 L HA 0.241 4.580 4.340 -0.000 0.000 0.286 349 L C 1.507 178.350 176.870 -0.045 0.000 1.108 349 L CA -0.302 54.494 54.840 -0.073 0.000 0.875 349 L CB 0.600 42.573 42.059 -0.144 0.000 1.246 349 L HN 0.106 nan 8.230 nan 0.000 0.439 350 S N 2.253 117.931 115.700 -0.037 0.000 2.615 350 S HA -0.397 4.073 4.470 -0.000 0.000 0.330 350 S C 1.966 176.539 174.600 -0.046 0.000 1.300 350 S CA 2.794 60.974 58.200 -0.033 0.000 1.166 350 S CB -0.267 62.918 63.200 -0.025 0.000 1.246 350 S HN 0.862 nan 8.310 nan 0.000 0.442 351 T N 0.539 115.068 114.554 -0.040 0.000 2.668 351 T HA -0.272 4.078 4.350 -0.000 0.000 0.265 351 T C 1.287 175.963 174.700 -0.041 0.000 1.041 351 T CA 2.133 64.214 62.100 -0.031 0.000 1.160 351 T CB -0.787 68.058 68.868 -0.039 0.000 0.857 351 T HN 0.618 nan 8.240 nan 0.000 0.455 352 F N 1.183 120.937 119.950 -0.327 0.000 2.259 352 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 352 F C 2.755 178.108 175.800 -0.746 0.000 1.088 352 F CA 0.350 58.019 58.000 -0.551 0.000 1.358 352 F CB 0.017 38.678 39.000 -0.565 0.000 1.040 352 F HN 0.063 nan 8.300 nan 0.000 0.505 353 Q N 0.214 119.680 119.800 -0.557 0.000 2.084 353 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 353 Q C 2.092 177.826 176.000 -0.444 0.000 0.978 353 Q CA 1.135 56.510 55.803 -0.713 0.000 0.844 353 Q CB -0.835 27.828 28.738 -0.126 0.000 0.898 353 Q HN 0.457 nan 8.270 nan 0.000 0.426 354 Q N 0.366 120.039 119.800 -0.211 0.000 2.181 354 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 354 Q C 1.903 177.845 176.000 -0.096 0.000 0.980 354 Q CA 1.063 56.820 55.803 -0.076 0.000 0.862 354 Q CB -0.106 28.615 28.738 -0.029 0.000 0.905 354 Q HN 0.478 nan 8.270 nan 0.000 0.429 355 M N -1.452 117.981 119.600 -0.279 0.000 2.549 355 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 355 M C 0.148 176.415 176.300 -0.056 0.000 1.076 355 M CA 0.277 55.406 55.300 -0.285 0.000 1.090 355 M CB -0.260 31.980 32.600 -0.599 0.000 1.418 355 M HN 0.083 nan 8.290 nan 0.000 0.486 356 W N 1.346 122.565 121.300 -0.135 0.000 2.209 356 W HA 0.071 4.731 4.660 -0.000 0.000 0.344 356 W C 0.119 176.641 176.519 0.005 0.000 1.285 356 W CA -0.805 56.501 57.345 -0.065 0.000 1.267 356 W CB 0.293 29.694 29.460 -0.097 0.000 1.167 356 W HN 0.019 nan 8.180 nan 0.000 0.574 357 I N 3.538 124.296 120.570 0.313 0.000 2.329 357 I HA 0.013 4.183 4.170 -0.000 0.000 0.295 357 I C 0.196 176.433 176.117 0.200 0.000 1.109 357 I CA 0.209 61.641 61.300 0.220 0.000 1.297 357 I CB -0.128 37.991 38.000 0.198 0.000 1.433 357 I HN 0.239 nan 8.210 nan 0.000 0.509 358 T N 6.570 121.220 114.554 0.160 0.000 2.729 358 T HA 0.065 4.415 4.350 -0.000 0.000 0.296 358 T C 1.327 176.093 174.700 0.110 0.000 0.928 358 T CA -0.578 61.579 62.100 0.096 0.000 1.045 358 T CB 1.326 70.234 68.868 0.066 0.000 0.902 358 T HN 0.505 nan 8.240 nan 0.000 0.500 359 K N 2.604 123.073 120.400 0.115 0.000 2.163 359 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 359 K C 2.144 178.739 176.600 -0.008 0.000 1.048 359 K CA 1.788 58.108 56.287 0.056 0.000 0.928 359 K CB -0.093 32.446 32.500 0.066 0.000 0.716 359 K HN 0.637 nan 8.250 nan 0.000 0.459 360 Q N 1.439 121.240 119.800 0.003 0.000 2.065 360 Q HA -0.232 4.108 4.340 -0.000 0.000 0.213 360 Q C 1.464 177.457 176.000 -0.011 0.000 1.012 360 Q CA 2.842 58.638 55.803 -0.012 0.000 0.876 360 Q CB -0.363 28.375 28.738 0.001 0.000 0.954 360 Q HN 0.640 nan 8.270 nan 0.000 0.413 361 E N -1.375 118.844 120.200 0.031 0.000 2.516 361 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 361 E C 1.538 178.173 176.600 0.059 0.000 1.069 361 E CA 0.771 57.196 56.400 0.041 0.000 0.876 361 E CB -0.532 29.210 29.700 0.069 0.000 0.843 361 E HN 0.620 nan 8.360 nan 0.000 0.530 362 Y N 1.964 122.189 120.300 -0.124 0.000 2.201 362 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 362 Y C 1.504 177.275 175.900 -0.215 0.000 1.119 362 Y CA 1.436 59.407 58.100 -0.216 0.000 1.127 362 Y CB -0.096 37.970 38.460 -0.657 0.000 1.019 362 Y HN -0.136 nan 8.280 nan 0.000 0.514 363 D N 0.492 120.608 120.400 -0.474 0.000 2.221 363 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 363 D C 1.852 177.975 176.300 -0.295 0.000 0.982 363 D CA 1.460 55.166 54.000 -0.490 0.000 0.857 363 D CB -0.116 40.519 40.800 -0.275 0.000 0.934 363 D HN 0.533 nan 8.370 nan 0.000 0.475 364 E N 0.815 120.905 120.200 -0.183 0.000 2.001 364 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 364 E C 1.875 178.402 176.600 -0.121 0.000 1.002 364 E CA 1.690 58.020 56.400 -0.117 0.000 0.819 364 E CB -0.217 29.449 29.700 -0.056 0.000 0.769 364 E HN 0.121 nan 8.360 nan 0.000 0.454 365 A N -0.403 122.361 122.820 -0.094 0.000 1.984 365 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 365 A C 1.183 178.734 177.584 -0.055 0.000 1.173 365 A CA 0.948 52.959 52.037 -0.044 0.000 0.673 365 A CB -0.681 18.333 19.000 0.023 0.000 0.830 365 A HN 0.569 nan 8.150 nan 0.000 0.453 366 G N -0.907 107.825 108.800 -0.113 0.000 2.787 366 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 366 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 366 G C -1.451 173.526 174.900 0.129 0.000 1.437 366 G CA -0.233 44.831 45.100 -0.059 0.000 0.872 366 G HN 0.148 nan 8.290 nan 0.000 0.566 367 P HA -0.057 nan 4.420 nan 0.000 0.231 367 P C 1.701 179.137 177.300 0.227 0.000 1.158 367 P CA 1.531 64.803 63.100 0.288 0.000 0.763 367 P CB -0.199 31.648 31.700 0.245 0.000 0.805 368 S N -1.036 114.740 115.700 0.127 0.000 2.653 368 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 368 S C 1.695 176.392 174.600 0.163 0.000 0.970 368 S CA 0.008 58.238 58.200 0.049 0.000 0.947 368 S CB -1.391 61.688 63.200 -0.202 0.000 0.771 368 S HN 0.003 nan 8.310 nan 0.000 0.538 369 I N 1.525 122.217 120.570 0.204 0.000 2.163 369 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 369 I C 2.281 178.516 176.117 0.197 0.000 1.085 369 I CA 1.225 62.641 61.300 0.193 0.000 1.347 369 I CB -0.606 37.529 38.000 0.225 0.000 1.044 369 I HN 0.266 nan 8.210 nan 0.000 0.408 370 V N 1.249 121.282 119.914 0.199 0.000 2.720 370 V HA -0.292 3.828 4.120 -0.000 0.000 0.256 370 V C 2.450 178.582 176.094 0.064 0.000 1.082 370 V CA 2.084 64.432 62.300 0.080 0.000 1.101 370 V CB -1.005 30.825 31.823 0.011 0.000 0.693 370 V HN 0.570 nan 8.190 nan 0.000 0.479 371 H N -0.072 119.025 119.070 0.045 0.000 2.352 371 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 371 H C 2.403 177.768 175.328 0.063 0.000 1.097 371 H CA 2.018 58.096 56.048 0.050 0.000 1.311 371 H CB 0.093 29.886 29.762 0.051 0.000 1.377 371 H HN 0.304 nan 8.280 nan 0.000 0.504 372 R N 1.366 121.991 120.500 0.208 0.000 2.246 372 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 372 R C 2.021 178.417 176.300 0.159 0.000 0.984 372 R CA 0.751 56.946 56.100 0.157 0.000 1.015 372 R CB 0.141 30.518 30.300 0.128 0.000 0.930 372 R HN 0.038 nan 8.270 nan 0.000 0.475 373 K N -0.660 119.817 120.400 0.128 0.000 2.054 373 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 373 K C -0.332 176.331 176.600 0.105 0.000 1.031 373 K CA 1.074 57.421 56.287 0.101 0.000 0.952 373 K CB -0.219 32.299 32.500 0.030 0.000 0.775 373 K HN 0.089 nan 8.250 nan 0.000 0.447 374 C N 2.575 121.850 119.300 -0.040 0.000 2.394 374 C HA 0.438 4.898 4.460 -0.000 0.000 0.362 374 C C -0.033 175.038 174.990 0.136 0.000 1.268 374 C CA -1.329 57.546 59.018 -0.238 0.000 1.828 374 C CB -1.223 26.113 27.740 -0.674 0.000 2.442 374 C HN 0.244 nan 8.230 nan 0.000 0.549 375 F N 0.000 120.062 119.950 0.187 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.108 58.000 0.179 0.000 1.383 375 F CB 0.000 39.135 39.000 0.225 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574