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_X 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 0.000 176.219 176.300 -0.134 0.000 2.045 1 D CA 0.000 53.891 54.000 -0.182 0.000 0.868 1 D CB 0.000 40.632 40.800 -0.280 0.000 0.688 2 E N 0.399 120.517 120.200 -0.137 0.000 2.422 2 E HA 0.068 4.418 4.350 -0.000 0.000 0.260 2 E C 0.356 176.909 176.600 -0.078 0.000 1.108 2 E CA 0.342 56.703 56.400 -0.064 0.000 0.943 2 E CB 0.547 30.243 29.700 -0.007 0.000 0.961 2 E HN 0.313 nan 8.360 nan 0.000 0.443 3 D N 0.707 121.082 120.400 -0.041 0.000 2.149 3 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 3 D C 0.111 176.392 176.300 -0.032 0.000 0.990 3 D CA 1.031 55.010 54.000 -0.035 0.000 0.839 3 D CB 0.017 40.806 40.800 -0.019 0.000 0.948 3 D HN 0.421 nan 8.370 nan 0.000 0.460 4 E N 0.860 121.048 120.200 -0.019 0.000 2.480 4 E HA -0.017 4.333 4.350 -0.000 0.000 0.258 4 E C -0.437 176.160 176.600 -0.006 0.000 0.984 4 E CA 0.136 56.533 56.400 -0.005 0.000 0.930 4 E CB 0.371 30.082 29.700 0.019 0.000 0.936 4 E HN -0.160 nan 8.360 nan 0.000 0.466 5 T N 4.155 118.712 114.554 0.007 0.000 2.657 5 T HA -0.139 4.211 4.350 -0.000 0.000 0.245 5 T C -0.215 174.514 174.700 0.048 0.000 1.021 5 T CA 0.665 62.783 62.100 0.030 0.000 1.155 5 T CB -0.052 68.846 68.868 0.049 0.000 1.022 5 T HN 0.460 nan 8.240 nan 0.000 0.477 6 T N 4.812 119.383 114.554 0.030 0.000 2.771 6 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 6 T C 0.117 174.871 174.700 0.090 0.000 0.919 6 T CA 0.024 62.114 62.100 -0.016 0.000 1.163 6 T CB -0.343 68.491 68.868 -0.056 0.000 0.876 6 T HN 0.783 nan 8.240 nan 0.000 0.545 7 A N 4.351 127.246 122.820 0.124 0.000 2.518 7 A HA 0.537 4.857 4.320 -0.000 0.000 0.295 7 A C -0.582 177.165 177.584 0.273 0.000 1.052 7 A CA -0.834 51.354 52.037 0.253 0.000 0.824 7 A CB 0.845 20.109 19.000 0.440 0.000 1.325 7 A HN 0.679 nan 8.150 nan 0.000 0.394 8 L N 1.304 122.681 121.223 0.257 0.000 2.453 8 L HA 0.649 4.989 4.340 -0.000 0.000 0.261 8 L C -0.408 176.625 176.870 0.271 0.000 1.179 8 L CA -0.666 54.362 54.840 0.314 0.000 0.813 8 L CB 1.359 43.569 42.059 0.252 0.000 1.110 8 L HN 0.481 nan 8.230 nan 0.000 0.466 9 V N 0.376 120.441 119.914 0.252 0.000 2.559 9 V HA 0.214 4.334 4.120 -0.000 0.000 0.289 9 V C -0.415 175.836 176.094 0.261 0.000 1.036 9 V CA -0.799 61.613 62.300 0.187 0.000 0.887 9 V CB 1.286 33.127 31.823 0.029 0.000 1.022 9 V HN 0.836 nan 8.190 nan 0.000 0.442 10 C N 2.464 121.894 119.300 0.216 0.000 2.398 10 C HA 0.656 5.116 4.460 -0.000 0.000 0.364 10 C C 0.371 175.508 174.990 0.245 0.000 1.219 10 C CA -0.388 58.764 59.018 0.223 0.000 2.312 10 C CB 0.967 28.756 27.740 0.080 0.000 2.428 10 C HN 0.931 nan 8.230 nan 0.000 0.564 11 D N 1.644 122.247 120.400 0.338 0.000 2.460 11 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 11 D C -0.451 175.942 176.300 0.155 0.000 1.079 11 D CA -0.090 54.072 54.000 0.269 0.000 0.864 11 D CB 0.102 41.147 40.800 0.409 0.000 1.048 11 D HN 0.412 nan 8.370 nan 0.000 0.523 12 N N 2.489 121.265 118.700 0.127 0.000 2.475 12 N HA 0.448 5.188 4.740 -0.000 0.000 0.267 12 N C 0.101 175.645 175.510 0.055 0.000 1.169 12 N CA 0.141 53.251 53.050 0.099 0.000 0.947 12 N CB 1.646 40.224 38.487 0.151 0.000 1.061 12 N HN 0.494 nan 8.380 nan 0.000 0.466 13 G N -0.845 107.960 108.800 0.008 0.000 2.642 13 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 13 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 13 G C 0.347 175.220 174.900 -0.045 0.000 1.341 13 G CA -0.629 44.465 45.100 -0.010 0.000 0.916 13 G HN 0.387 nan 8.290 nan 0.000 0.474 14 S N -0.702 114.969 115.700 -0.050 0.000 2.593 14 S HA 0.234 4.704 4.470 -0.000 0.000 0.217 14 S C 1.497 176.061 174.600 -0.060 0.000 0.966 14 S CA 0.835 58.998 58.200 -0.062 0.000 0.914 14 S CB 0.486 63.641 63.200 -0.075 0.000 0.776 14 S HN 0.935 nan 8.310 nan 0.000 0.523 15 G N 1.662 110.427 108.800 -0.057 0.000 2.529 15 G HA2 0.455 4.415 3.960 -0.000 0.000 0.220 15 G HA3 0.455 4.415 3.960 -0.000 0.000 0.220 15 G C -0.166 174.722 174.900 -0.021 0.000 1.976 15 G CA -0.610 44.464 45.100 -0.043 0.000 0.789 15 G HN 0.384 nan 8.290 nan 0.000 0.695 16 L N 2.388 123.579 121.223 -0.053 0.000 2.255 16 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 16 L C -0.267 176.514 176.870 -0.149 0.000 1.046 16 L CA -0.715 54.070 54.840 -0.091 0.000 0.816 16 L CB 1.693 43.723 42.059 -0.047 0.000 1.197 16 L HN -0.047 nan 8.230 nan 0.000 0.427 17 V N 4.274 124.006 119.914 -0.304 0.000 2.540 17 V HA 0.013 4.133 4.120 -0.000 0.000 0.297 17 V C 0.428 176.374 176.094 -0.247 0.000 1.024 17 V CA 0.030 62.129 62.300 -0.335 0.000 1.105 17 V CB 0.315 31.722 31.823 -0.694 0.000 0.938 17 V HN 0.686 nan 8.190 nan 0.000 0.482 18 K N 3.369 123.686 120.400 -0.139 0.000 2.203 18 K HA 0.878 5.198 4.320 -0.000 0.000 0.251 18 K C -0.347 176.163 176.600 -0.150 0.000 0.944 18 K CA -0.360 55.790 56.287 -0.227 0.000 0.829 18 K CB 2.184 34.540 32.500 -0.239 0.000 1.125 18 K HN 0.856 nan 8.250 nan 0.000 0.430 19 A N 0.882 123.539 122.820 -0.273 0.000 2.602 19 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 19 A C -0.759 176.836 177.584 0.019 0.000 1.114 19 A CA -0.131 51.932 52.037 0.044 0.000 0.683 19 A CB 1.813 20.840 19.000 0.045 0.000 1.281 19 A HN 0.788 nan 8.150 nan 0.000 0.416 20 G N -1.211 107.772 108.800 0.304 0.000 2.512 20 G HA2 0.564 4.524 3.960 -0.000 0.000 0.186 20 G HA3 0.564 4.524 3.960 -0.000 0.000 0.186 20 G C -0.800 174.038 174.900 -0.103 0.000 1.189 20 G CA -0.124 44.931 45.100 -0.075 0.000 0.994 20 G HN 0.779 nan 8.290 nan 0.000 0.506 21 F N 0.374 120.492 119.950 0.280 0.000 2.977 21 F HA 0.775 5.302 4.527 -0.000 0.000 0.317 21 F C 1.004 176.836 175.800 0.055 0.000 1.425 21 F CA -0.552 57.532 58.000 0.140 0.000 1.038 21 F CB 0.632 39.689 39.000 0.095 0.000 1.797 21 F HN 0.600 nan 8.300 nan 0.000 0.442 22 A N -0.351 122.630 122.820 0.268 0.000 2.293 22 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 22 A C 0.632 178.247 177.584 0.051 0.000 1.119 22 A CA 0.238 52.321 52.037 0.077 0.000 0.823 22 A CB 0.068 19.108 19.000 0.068 0.000 1.097 22 A HN 1.390 nan 8.150 nan 0.000 0.491 23 G N 0.206 108.979 108.800 -0.045 0.000 2.179 23 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 23 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 23 G C -0.121 174.763 174.900 -0.026 0.000 0.990 23 G CA 0.409 45.490 45.100 -0.032 0.000 0.646 23 G HN 0.914 nan 8.290 nan 0.000 0.517 24 D N -1.154 119.217 120.400 -0.048 0.000 2.553 24 D HA 0.617 5.256 4.640 -0.000 0.000 0.249 24 D C 0.675 177.020 176.300 0.076 0.000 1.062 24 D CA -0.273 53.763 54.000 0.060 0.000 1.085 24 D CB 2.021 42.962 40.800 0.235 0.000 1.350 24 D HN -0.057 nan 8.370 nan 0.000 0.575 25 D N -0.964 119.546 120.400 0.184 0.000 2.999 25 D HA 0.374 5.014 4.640 -0.000 0.000 0.273 25 D C -0.276 176.150 176.300 0.209 0.000 1.485 25 D CA 0.153 54.245 54.000 0.154 0.000 1.101 25 D CB 0.259 41.099 40.800 0.067 0.000 1.109 25 D HN 0.363 nan 8.370 nan 0.000 0.368 26 A N 0.538 123.330 122.820 -0.046 0.000 2.293 26 A HA 0.564 4.884 4.320 -0.000 0.000 0.302 26 A C -2.400 174.827 177.584 -0.596 0.000 1.119 26 A CA -1.074 50.653 52.037 -0.518 0.000 0.823 26 A CB 0.360 19.013 19.000 -0.579 0.000 1.097 26 A HN 0.197 nan 8.150 nan 0.000 0.491 27 P HA 0.220 nan 4.420 nan 0.000 0.277 27 P C 0.105 176.868 177.300 -0.894 0.000 1.240 27 P CA -0.362 61.752 63.100 -1.643 0.000 0.798 27 P CB 1.147 32.013 31.700 -1.390 0.000 0.979 28 R N 1.305 121.324 120.500 -0.803 0.000 2.123 28 R HA 0.219 4.559 4.340 -0.000 0.000 0.209 28 R C 0.481 176.597 176.300 -0.306 0.000 1.078 28 R CA 0.529 56.388 56.100 -0.401 0.000 1.028 28 R CB -0.206 29.899 30.300 -0.326 0.000 0.939 28 R HN 0.612 nan 8.270 nan 0.000 0.463 29 A N 1.460 124.090 122.820 -0.317 0.000 2.292 29 A HA 0.546 4.866 4.320 -0.000 0.000 0.319 29 A C -0.622 176.871 177.584 -0.151 0.000 1.206 29 A CA -0.514 51.433 52.037 -0.150 0.000 0.835 29 A CB 1.090 20.065 19.000 -0.041 0.000 1.164 29 A HN 0.050 nan 8.150 nan 0.000 0.505 30 V N 0.631 120.538 119.914 -0.010 0.000 2.612 30 V HA 0.856 4.976 4.120 -0.000 0.000 0.301 30 V C -0.936 175.289 176.094 0.218 0.000 1.059 30 V CA -0.770 61.537 62.300 0.012 0.000 0.886 30 V CB 0.314 32.100 31.823 -0.061 0.000 1.007 30 V HN 1.262 nan 8.190 nan 0.000 0.426 31 F N 3.231 123.160 119.950 -0.034 0.000 2.654 31 F HA 1.019 5.546 4.527 -0.000 0.000 0.308 31 F C -3.191 172.609 175.800 -0.000 0.000 1.108 31 F CA -2.604 55.394 58.000 -0.003 0.000 0.957 31 F CB 1.648 40.671 39.000 0.037 0.000 1.309 31 F HN 0.385 nan 8.300 nan 0.000 0.446 32 P HA 0.137 nan 4.420 nan 0.000 0.274 32 P C -0.388 176.830 177.300 -0.137 0.000 1.231 32 P CA -0.264 62.829 63.100 -0.011 0.000 0.790 32 P CB 1.297 33.061 31.700 0.106 0.000 0.951 33 S N 1.798 117.421 115.700 -0.128 0.000 3.593 33 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 33 S C 0.810 175.188 174.600 -0.370 0.000 1.333 33 S CA -0.191 57.883 58.200 -0.210 0.000 1.164 33 S CB -1.603 61.565 63.200 -0.053 0.000 1.281 33 S HN 0.312 nan 8.310 nan 0.000 0.457 34 I N -1.752 118.583 120.570 -0.392 0.000 2.693 34 I HA 0.807 4.977 4.170 -0.000 0.000 0.303 34 I C -0.307 175.685 176.117 -0.207 0.000 1.025 34 I CA -1.275 59.738 61.300 -0.479 0.000 1.086 34 I CB 1.689 39.307 38.000 -0.636 0.000 1.268 34 I HN -0.129 nan 8.210 nan 0.000 0.440 35 V N 1.463 121.266 119.914 -0.185 0.000 3.156 35 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 35 V C -0.078 175.961 176.094 -0.092 0.000 1.234 35 V CA -0.676 61.554 62.300 -0.117 0.000 1.065 35 V CB 2.099 33.864 31.823 -0.096 0.000 1.088 35 V HN 1.094 nan 8.190 nan 0.000 0.451 36 G N 0.304 109.070 108.800 -0.056 0.000 2.635 36 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 36 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 36 G C -1.468 173.407 174.900 -0.041 0.000 1.359 36 G CA -0.891 44.187 45.100 -0.038 0.000 1.232 36 G HN 0.467 nan 8.290 nan 0.000 0.597 37 R N 3.054 123.533 120.500 -0.034 0.000 2.399 37 R HA 0.294 4.634 4.340 -0.000 0.000 0.324 37 R C -1.781 174.503 176.300 -0.027 0.000 1.030 37 R CA -1.233 54.846 56.100 -0.035 0.000 0.984 37 R CB 0.284 30.572 30.300 -0.021 0.000 0.961 37 R HN 0.360 nan 8.270 nan 0.000 0.433 38 P HA 0.133 nan 4.420 nan 0.000 0.274 38 P C -0.400 176.903 177.300 0.004 0.000 1.246 38 P CA -0.260 62.830 63.100 -0.016 0.000 0.795 38 P CB 1.269 32.945 31.700 -0.040 0.000 1.006 39 R N -0.089 120.430 120.500 0.032 0.000 2.302 39 R HA 0.139 4.479 4.340 -0.000 0.000 0.187 39 R C 0.976 177.337 176.300 0.101 0.000 0.904 39 R CA 0.826 56.953 56.100 0.045 0.000 1.105 39 R CB -1.329 28.987 30.300 0.026 0.000 1.239 39 R HN 0.529 nan 8.270 nan 0.000 0.620 40 H N -0.156 118.912 119.070 -0.003 0.000 2.598 40 H HA 0.274 4.830 4.556 -0.000 0.000 0.371 40 H C 0.282 175.608 175.328 -0.004 0.000 1.468 40 H CA 0.580 56.627 56.048 -0.001 0.000 1.454 40 H CB 1.204 30.968 29.762 0.004 0.000 1.579 40 H HN 0.109 nan 8.280 nan 0.000 0.611 41 Q N -0.293 119.393 119.800 -0.190 0.000 2.061 41 Q HA 0.263 4.603 4.340 -0.000 0.000 0.159 41 Q C 1.941 177.597 176.000 -0.574 0.000 0.530 41 Q CA 0.713 56.353 55.803 -0.271 0.000 0.728 41 Q CB -0.506 28.157 28.738 -0.125 0.000 1.004 41 Q HN 0.838 nan 8.270 nan 0.000 0.426 42 G N 1.166 109.506 108.800 -0.767 0.000 3.364 42 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.282 42 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.282 42 G C 1.225 175.906 174.900 -0.366 0.000 1.007 42 G CA 2.774 47.524 45.100 -0.584 0.000 0.817 42 G HN 0.370 nan 8.290 nan 0.000 1.152 43 V N 1.032 120.773 119.914 -0.287 0.000 2.453 43 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 43 V C 2.659 178.753 176.094 0.001 0.000 1.048 43 V CA 2.325 64.634 62.300 0.015 0.000 1.049 43 V CB -0.472 31.463 31.823 0.187 0.000 0.672 43 V HN 0.565 nan 8.190 nan 0.000 0.457 44 M N 0.100 119.690 119.600 -0.017 0.000 2.117 44 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 44 M C 2.095 178.377 176.300 -0.030 0.000 1.065 44 M CA 1.878 57.183 55.300 0.007 0.000 1.114 44 M CB -0.118 32.504 32.600 0.036 0.000 1.361 44 M HN 0.184 nan 8.290 nan 0.000 0.408 45 V N 0.816 120.684 119.914 -0.077 0.000 2.220 45 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 45 V C 2.668 178.736 176.094 -0.043 0.000 1.049 45 V CA 2.245 64.507 62.300 -0.064 0.000 1.003 45 V CB -1.932 29.837 31.823 -0.090 0.000 0.634 45 V HN 0.727 nan 8.190 nan 0.000 0.444 46 G N -0.156 108.613 108.800 -0.051 0.000 2.649 46 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 46 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 46 G C 1.411 176.307 174.900 -0.007 0.000 1.189 46 G CA 1.815 46.900 45.100 -0.026 0.000 0.777 46 G HN 0.385 nan 8.290 nan 0.000 0.602 47 M N 0.413 120.015 119.600 0.003 0.000 2.486 47 M HA 0.226 4.706 4.480 -0.000 0.000 0.264 47 M C 2.254 178.566 176.300 0.020 0.000 1.125 47 M CA 0.836 56.147 55.300 0.017 0.000 1.144 47 M CB -0.540 32.078 32.600 0.031 0.000 1.353 47 M HN 0.271 nan 8.290 nan 0.000 0.466 48 G N -1.463 107.346 108.800 0.015 0.000 2.601 48 G HA2 0.302 4.262 3.960 -0.000 0.000 0.214 48 G HA3 0.302 4.262 3.960 -0.000 0.000 0.214 48 G C 0.717 175.625 174.900 0.012 0.000 2.067 48 G CA 0.500 45.613 45.100 0.022 0.000 0.774 48 G HN 0.297 nan 8.290 nan 0.000 0.729 49 Q N -1.201 118.599 119.800 -0.000 0.000 7.842 49 Q HA -0.132 4.208 4.340 -0.000 0.000 0.365 49 Q C 0.159 176.149 176.000 -0.016 0.000 1.056 49 Q CA 1.429 57.228 55.803 -0.007 0.000 0.533 49 Q CB -1.395 27.342 28.738 -0.001 0.000 0.161 49 Q HN 0.703 nan 8.270 nan 0.000 0.888 50 K N 2.004 122.397 120.400 -0.011 0.000 2.090 50 K HA 0.590 4.910 4.320 -0.000 0.000 0.250 50 K C -0.061 176.487 176.600 -0.087 0.000 1.004 50 K CA 0.221 56.489 56.287 -0.031 0.000 0.919 50 K CB 1.438 33.936 32.500 -0.003 0.000 1.045 50 K HN 0.415 nan 8.250 nan 0.000 0.471 51 D N -1.045 119.264 120.400 -0.152 0.000 4.418 51 D HA -0.137 4.503 4.640 -0.000 0.000 0.192 51 D C -1.239 174.844 176.300 -0.362 0.000 1.147 51 D CA 0.209 54.006 54.000 -0.338 0.000 1.024 51 D CB -0.950 39.430 40.800 -0.699 0.000 0.694 51 D HN 0.699 nan 8.370 nan 0.000 0.750 52 S N 0.127 115.470 115.700 -0.595 0.000 3.431 52 S HA -0.010 4.460 4.470 -0.000 0.000 0.884 52 S C -1.547 172.829 174.600 -0.372 0.000 0.414 52 S CA -0.429 57.542 58.200 -0.380 0.000 1.396 52 S CB -1.530 61.559 63.200 -0.185 0.000 0.842 52 S HN 0.430 nan 8.310 nan 0.000 1.090 53 Y N 2.729 123.009 120.300 -0.033 0.000 2.307 53 Y HA 0.629 5.179 4.550 -0.000 0.000 0.324 53 Y C 0.963 176.806 175.900 -0.095 0.000 1.238 53 Y CA -0.796 57.277 58.100 -0.046 0.000 1.280 53 Y CB 1.133 39.575 38.460 -0.030 0.000 1.248 53 Y HN 0.392 nan 8.280 nan 0.000 0.508 54 V N 1.761 121.698 119.914 0.039 0.000 2.769 54 V HA 0.446 4.566 4.120 -0.000 0.000 0.312 54 V C 0.940 176.961 176.094 -0.122 0.000 1.058 54 V CA -0.187 61.992 62.300 -0.201 0.000 0.952 54 V CB 1.017 32.415 31.823 -0.708 0.000 1.019 54 V HN 1.100 nan 8.190 nan 0.000 0.445 55 G N 2.748 111.512 108.800 -0.059 0.000 2.928 55 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.329 55 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.329 55 G C 0.847 175.802 174.900 0.092 0.000 1.006 55 G CA 1.655 46.837 45.100 0.137 0.000 0.883 55 G HN 0.769 nan 8.290 nan 0.000 0.946 56 D N 0.454 120.911 120.400 0.096 0.000 2.156 56 D HA -0.091 4.549 4.640 -0.000 0.000 0.190 56 D C 2.252 178.552 176.300 0.000 0.000 0.998 56 D CA 1.751 55.785 54.000 0.057 0.000 0.842 56 D CB -0.491 40.333 40.800 0.039 0.000 0.974 56 D HN 0.672 nan 8.370 nan 0.000 0.447 57 E N -0.565 119.618 120.200 -0.029 0.000 2.511 57 E HA 0.104 4.454 4.350 -0.000 0.000 0.196 57 E C 1.174 177.632 176.600 -0.237 0.000 1.066 57 E CA 0.313 56.627 56.400 -0.143 0.000 0.871 57 E CB 0.079 29.677 29.700 -0.169 0.000 0.863 57 E HN 0.224 nan 8.360 nan 0.000 0.520 58 A N -0.027 122.747 122.820 -0.078 0.000 2.267 58 A HA 0.011 4.331 4.320 -0.000 0.000 0.213 58 A C 1.892 179.464 177.584 -0.019 0.000 1.192 58 A CA 0.024 52.046 52.037 -0.026 0.000 0.851 58 A CB -0.064 18.968 19.000 0.053 0.000 0.881 58 A HN 0.297 nan 8.150 nan 0.000 0.494 59 Q N -0.126 119.665 119.800 -0.015 0.000 2.079 59 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 59 Q C 2.182 178.167 176.000 -0.026 0.000 0.974 59 Q CA 1.819 57.622 55.803 -0.001 0.000 0.840 59 Q CB -0.129 28.617 28.738 0.014 0.000 0.898 59 Q HN 0.592 nan 8.270 nan 0.000 0.430 60 S N 0.109 115.767 115.700 -0.070 0.000 2.374 60 S HA -0.052 4.418 4.470 -0.000 0.000 0.207 60 S C 0.228 174.754 174.600 -0.123 0.000 1.042 60 S CA 0.791 58.931 58.200 -0.100 0.000 1.034 60 S CB -0.029 63.087 63.200 -0.140 0.000 1.018 60 S HN 0.234 nan 8.310 nan 0.000 0.419 61 K N 1.501 121.751 120.400 -0.251 0.000 2.262 61 K HA 0.288 4.608 4.320 -0.000 0.000 0.282 61 K C 0.622 177.205 176.600 -0.030 0.000 1.066 61 K CA -0.220 55.946 56.287 -0.201 0.000 0.901 61 K CB 0.884 33.123 32.500 -0.435 0.000 1.089 61 K HN 0.521 nan 8.250 nan 0.000 0.476 62 R N 0.716 121.247 120.500 0.052 0.000 3.071 62 R HA 0.061 4.401 4.340 -0.000 0.000 0.138 62 R C 1.194 177.541 176.300 0.079 0.000 0.826 62 R CA -0.145 56.004 56.100 0.082 0.000 1.659 62 R CB -0.183 30.145 30.300 0.046 0.000 1.678 62 R HN 0.461 nan 8.270 nan 0.000 0.514 63 G N 2.475 111.312 108.800 0.062 0.000 3.356 63 G HA2 0.259 4.219 3.960 -0.000 0.000 0.239 63 G HA3 0.259 4.219 3.960 -0.000 0.000 0.239 63 G C 0.727 175.664 174.900 0.061 0.000 1.252 63 G CA 0.479 45.612 45.100 0.055 0.000 1.611 63 G HN 0.510 nan 8.290 nan 0.000 0.580 64 I N -4.671 115.947 120.570 0.081 0.000 4.670 64 I HA 0.440 4.610 4.170 -0.000 0.000 0.339 64 I C 0.601 176.760 176.117 0.070 0.000 1.310 64 I CA -0.114 61.237 61.300 0.085 0.000 1.288 64 I CB 0.038 38.111 38.000 0.121 0.000 1.427 64 I HN -0.037 nan 8.210 nan 0.000 0.494 65 L N 0.115 121.380 121.223 0.069 0.000 2.836 65 L HA 0.720 5.060 4.340 -0.000 0.000 0.216 65 L C -0.178 176.709 176.870 0.028 0.000 1.861 65 L CA -0.716 54.151 54.840 0.045 0.000 2.145 65 L CB 0.684 42.783 42.059 0.067 0.000 2.671 65 L HN -0.082 nan 8.230 nan 0.000 0.594 66 T N 1.642 116.207 114.554 0.018 0.000 3.187 66 T HA 0.414 4.764 4.350 -0.000 0.000 0.328 66 T C -1.099 173.608 174.700 0.011 0.000 0.951 66 T CA -0.297 61.812 62.100 0.015 0.000 1.049 66 T CB 0.959 69.831 68.868 0.006 0.000 1.015 66 T HN 0.036 nan 8.240 nan 0.000 0.461 67 L N 4.757 125.995 121.223 0.025 0.000 2.287 67 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 67 L C -0.009 176.895 176.870 0.057 0.000 1.055 67 L CA -0.176 54.676 54.840 0.019 0.000 0.863 67 L CB 0.280 42.364 42.059 0.043 0.000 1.245 67 L HN 0.243 nan 8.230 nan 0.000 0.432 68 K N 2.804 123.221 120.400 0.028 0.000 2.203 68 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 68 K C -0.828 175.804 176.600 0.054 0.000 0.944 68 K CA -0.703 55.636 56.287 0.087 0.000 0.829 68 K CB 1.918 34.451 32.500 0.055 0.000 1.125 68 K HN 0.088 nan 8.250 nan 0.000 0.430 69 Y N 1.481 121.761 120.300 -0.032 0.000 2.458 69 Y HA 0.298 4.848 4.550 -0.000 0.000 0.322 69 Y C -1.040 174.820 175.900 -0.066 0.000 1.259 69 Y CA -1.378 56.690 58.100 -0.053 0.000 1.302 69 Y CB 0.751 39.175 38.460 -0.060 0.000 1.314 69 Y HN 0.472 nan 8.280 nan 0.000 0.509 70 P HA 0.223 nan 4.420 nan 0.000 0.295 70 P C -0.370 176.887 177.300 -0.073 0.000 1.199 70 P CA 0.505 63.589 63.100 -0.027 0.000 0.951 70 P CB 1.687 33.332 31.700 -0.092 0.000 1.399 71 I N 1.262 121.787 120.570 -0.076 0.000 2.347 71 I HA 0.291 4.461 4.170 -0.000 0.000 0.283 71 I C -0.156 175.916 176.117 -0.075 0.000 1.058 71 I CA -0.643 60.588 61.300 -0.114 0.000 1.202 71 I CB 0.820 38.731 38.000 -0.147 0.000 1.386 71 I HN -0.183 nan 8.210 nan 0.000 0.475 75 I N 2.057 122.581 120.570 -0.077 0.000 2.764 75 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 75 I C 0.245 176.243 176.117 -0.198 0.000 1.045 75 I CA -0.612 60.613 61.300 -0.124 0.000 1.340 75 I CB 0.962 38.932 38.000 -0.049 0.000 1.436 75 I HN 0.209 nan 8.210 nan 0.000 0.567 76 I N 2.791 123.118 120.570 -0.406 0.000 2.471 76 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 76 I C 1.666 177.603 176.117 -0.301 0.000 1.079 76 I CA 0.400 61.430 61.300 -0.449 0.000 1.398 76 I CB 0.720 38.287 38.000 -0.722 0.000 1.403 76 I HN 0.653 nan 8.210 nan 0.000 0.530 77 T N 4.629 119.110 114.554 -0.122 0.000 2.732 77 T HA 0.033 4.383 4.350 -0.000 0.000 0.261 77 T C 0.869 175.628 174.700 0.099 0.000 1.040 77 T CA 1.222 63.323 62.100 0.002 0.000 1.145 77 T CB -0.076 68.794 68.868 0.003 0.000 0.866 77 T HN 0.580 nan 8.240 nan 0.000 0.427 78 N N -0.544 118.211 118.700 0.091 0.000 2.319 78 N HA 0.226 4.966 4.740 -0.000 0.000 0.305 78 N C -1.188 174.453 175.510 0.217 0.000 1.103 78 N CA -0.440 52.735 53.050 0.208 0.000 0.815 78 N CB 1.408 39.973 38.487 0.131 0.000 1.288 78 N HN 0.349 nan 8.380 nan 0.000 0.493 79 W N 0.438 121.739 121.300 0.002 0.000 3.194 79 W HA 0.166 4.826 4.660 -0.000 0.000 0.408 79 W C 0.857 177.359 176.519 -0.028 0.000 1.072 79 W CA -0.442 56.892 57.345 -0.019 0.000 1.953 79 W CB -0.249 29.264 29.460 0.088 0.000 1.091 79 W HN 0.627 nan 8.180 nan 0.000 0.699 80 D N -1.461 119.038 120.400 0.165 0.000 2.269 80 D HA -0.104 4.536 4.640 -0.000 0.000 0.220 80 D C 1.303 177.634 176.300 0.052 0.000 0.962 80 D CA 1.121 55.186 54.000 0.108 0.000 0.884 80 D CB -0.437 40.414 40.800 0.085 0.000 1.023 80 D HN -0.175 nan 8.370 nan 0.000 0.484 81 D N -0.403 120.000 120.400 0.005 0.000 2.269 81 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 81 D C 1.771 178.013 176.300 -0.097 0.000 0.963 81 D CA 0.433 54.412 54.000 -0.035 0.000 0.864 81 D CB -0.158 40.610 40.800 -0.053 0.000 0.936 81 D HN 0.128 nan 8.370 nan 0.000 0.505 82 M N 0.648 120.140 119.600 -0.181 0.000 2.213 82 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 82 M C 1.832 177.879 176.300 -0.421 0.000 1.062 82 M CA 1.182 56.192 55.300 -0.483 0.000 1.105 82 M CB 0.039 32.228 32.600 -0.685 0.000 1.385 82 M HN -0.145 nan 8.290 nan 0.000 0.417 83 E N 0.924 121.142 120.200 0.031 0.000 2.058 83 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 83 E C 1.721 178.589 176.600 0.446 0.000 0.997 83 E CA 2.043 58.687 56.400 0.406 0.000 0.801 83 E CB -0.164 29.715 29.700 0.299 0.000 0.746 83 E HN 0.744 nan 8.360 nan 0.000 0.450 84 K N -0.095 120.447 120.400 0.235 0.000 2.217 84 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 84 K C 2.405 179.163 176.600 0.263 0.000 1.051 84 K CA 0.962 57.398 56.287 0.248 0.000 0.952 84 K CB -0.364 32.194 32.500 0.097 0.000 0.736 84 K HN 0.102 nan 8.250 nan 0.000 0.453 85 I N 0.669 121.318 120.570 0.132 0.000 2.127 85 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 85 I C 2.090 178.394 176.117 0.312 0.000 1.075 85 I CA 1.358 62.773 61.300 0.191 0.000 1.334 85 I CB -0.332 37.630 38.000 -0.063 0.000 1.040 85 I HN 0.294 nan 8.210 nan 0.000 0.405 86 W N 0.280 121.658 121.300 0.129 0.000 2.374 86 W HA -0.179 4.481 4.660 -0.000 0.000 0.288 86 W C 2.583 179.151 176.519 0.081 0.000 1.218 86 W CA 1.273 58.509 57.345 -0.181 0.000 1.245 86 W CB -1.496 27.800 29.460 -0.272 0.000 1.126 86 W HN 0.332 nan 8.180 nan 0.000 0.545 87 H N -1.206 118.209 119.070 0.575 0.000 2.289 87 H HA -0.232 4.324 4.556 -0.000 0.000 0.296 87 H C 2.215 177.775 175.328 0.386 0.000 1.091 87 H CA 2.826 59.191 56.048 0.528 0.000 1.274 87 H CB -0.423 29.625 29.762 0.478 0.000 1.364 87 H HN 0.012 nan 8.280 nan 0.000 0.490 88 H N -0.753 118.486 119.070 0.281 0.000 2.253 88 H HA -0.133 4.423 4.556 -0.000 0.000 0.296 88 H C 2.250 177.547 175.328 -0.051 0.000 1.074 88 H CA 2.609 58.692 56.048 0.059 0.000 1.263 88 H CB -0.536 29.157 29.762 -0.114 0.000 1.363 88 H HN 0.415 nan 8.280 nan 0.000 0.489 89 T N 0.476 115.065 114.554 0.059 0.000 2.652 89 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 89 T C 1.828 176.493 174.700 -0.058 0.000 1.039 89 T CA 1.647 63.746 62.100 -0.002 0.000 1.153 89 T CB -0.586 68.275 68.868 -0.013 0.000 0.863 89 T HN 0.126 nan 8.240 nan 0.000 0.428 90 F N 0.517 120.453 119.950 -0.024 0.000 2.031 90 F HA 0.045 4.572 4.527 -0.000 0.000 0.295 90 F C 2.238 177.982 175.800 -0.092 0.000 1.133 90 F CA 0.528 58.439 58.000 -0.148 0.000 1.188 90 F CB -1.233 37.518 39.000 -0.414 0.000 0.974 90 F HN 0.123 nan 8.300 nan 0.000 0.473 91 Y N 0.420 120.812 120.300 0.153 0.000 2.544 91 Y HA -0.014 4.536 4.550 -0.000 0.000 0.286 91 Y C 1.994 177.892 175.900 -0.003 0.000 1.141 91 Y CA 0.630 58.753 58.100 0.038 0.000 1.299 91 Y CB -0.758 37.634 38.460 -0.112 0.000 1.030 91 Y HN 0.280 nan 8.280 nan 0.000 0.543 92 N N -1.431 117.311 118.700 0.070 0.000 2.486 92 N HA -0.029 4.711 4.740 -0.000 0.000 0.242 92 N C 1.217 176.690 175.510 -0.061 0.000 1.083 92 N CA 0.362 53.399 53.050 -0.022 0.000 0.844 92 N CB -0.105 38.320 38.487 -0.103 0.000 1.527 92 N HN 0.222 nan 8.380 nan 0.000 0.462 93 E N 1.538 121.659 120.200 -0.132 0.000 2.015 93 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 93 E C 1.995 178.589 176.600 -0.011 0.000 0.991 93 E CA 1.001 57.336 56.400 -0.109 0.000 0.802 93 E CB 0.060 29.670 29.700 -0.149 0.000 0.759 93 E HN 0.311 nan 8.360 nan 0.000 0.447 94 L N -0.300 120.949 121.223 0.044 0.000 2.341 94 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 94 L C 1.933 178.975 176.870 0.286 0.000 1.115 94 L CA 0.190 55.129 54.840 0.165 0.000 0.820 94 L CB -0.076 42.089 42.059 0.177 0.000 0.944 94 L HN 0.263 nan 8.230 nan 0.000 0.452 95 R N -0.261 120.357 120.500 0.196 0.000 2.198 95 R HA -0.197 4.143 4.340 -0.000 0.000 0.155 95 R C 0.664 177.103 176.300 0.232 0.000 0.877 95 R CA 1.544 57.755 56.100 0.184 0.000 1.870 95 R CB -1.850 28.530 30.300 0.133 0.000 0.812 95 R HN 0.254 nan 8.270 nan 0.000 0.662 96 V N 0.430 120.489 119.914 0.242 0.000 2.953 96 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 96 V C 1.063 177.319 176.094 0.270 0.000 1.138 96 V CA 0.465 62.899 62.300 0.223 0.000 1.266 96 V CB 0.455 32.365 31.823 0.146 0.000 0.923 96 V HN 0.475 nan 8.190 nan 0.000 0.505 97 A N 5.359 128.347 122.820 0.279 0.000 2.332 97 A HA 0.655 4.975 4.320 -0.000 0.000 0.258 97 A C -1.282 176.326 177.584 0.041 0.000 1.087 97 A CA -1.084 51.120 52.037 0.278 0.000 0.802 97 A CB 0.088 19.235 19.000 0.245 0.000 1.042 97 A HN 0.937 nan 8.150 nan 0.000 0.489 98 P HA 0.244 nan 4.420 nan 0.000 0.250 98 P C -0.214 176.980 177.300 -0.178 0.000 1.808 98 P CA 0.131 63.024 63.100 -0.345 0.000 1.117 98 P CB 0.369 31.517 31.700 -0.921 0.000 1.602 99 E N -0.292 119.849 120.200 -0.099 0.000 2.340 99 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 99 E C 1.560 178.043 176.600 -0.196 0.000 0.961 99 E CA 0.313 56.661 56.400 -0.086 0.000 0.905 99 E CB 0.309 30.006 29.700 -0.004 0.000 0.884 99 E HN 0.157 nan 8.360 nan 0.000 0.491 100 E N 0.014 119.964 120.200 -0.416 0.000 2.364 100 E HA 0.020 4.370 4.350 -0.000 0.000 0.203 100 E C -0.084 176.248 176.600 -0.448 0.000 0.888 100 E CA 0.369 56.465 56.400 -0.508 0.000 0.989 100 E CB 0.658 29.935 29.700 -0.704 0.000 0.985 100 E HN 0.192 nan 8.360 nan 0.000 0.499 101 H N 0.900 119.900 119.070 -0.116 0.000 2.499 101 H HA 0.420 4.976 4.556 -0.000 0.000 0.340 101 H C -2.073 173.114 175.328 -0.234 0.000 1.148 101 H CA -2.521 53.440 56.048 -0.146 0.000 1.215 101 H CB 0.867 30.562 29.762 -0.110 0.000 1.529 101 H HN 0.024 nan 8.280 nan 0.000 0.510 102 P HA 0.213 nan 4.420 nan 0.000 0.275 102 P C -0.390 176.710 177.300 -0.334 0.000 1.266 102 P CA -0.277 62.489 63.100 -0.557 0.000 0.793 102 P CB 0.723 31.703 31.700 -1.201 0.000 1.074 103 T N 0.314 114.642 114.554 -0.376 0.000 3.041 103 T HA 0.417 4.767 4.350 -0.000 0.000 0.321 103 T C -1.085 173.757 174.700 0.237 0.000 1.184 103 T CA -0.328 61.762 62.100 -0.017 0.000 1.050 103 T CB 0.983 69.760 68.868 -0.151 0.000 1.159 103 T HN 0.190 nan 8.240 nan 0.000 0.469 104 L N 3.596 125.022 121.223 0.339 0.000 2.322 104 L HA 0.751 5.091 4.340 -0.000 0.000 0.279 104 L C -1.240 175.732 176.870 0.168 0.000 1.036 104 L CA -0.560 54.476 54.840 0.326 0.000 0.807 104 L CB 0.799 43.056 42.059 0.331 0.000 1.226 104 L HN 0.611 nan 8.230 nan 0.000 0.433 105 L N 2.488 123.784 121.223 0.123 0.000 2.334 105 L HA 0.658 4.998 4.340 -0.000 0.000 0.270 105 L C 0.163 177.082 176.870 0.082 0.000 1.018 105 L CA -0.810 54.066 54.840 0.060 0.000 0.811 105 L CB 1.870 43.928 42.059 -0.003 0.000 1.271 105 L HN 0.729 nan 8.230 nan 0.000 0.443 106 T N -1.336 113.261 114.554 0.072 0.000 2.943 106 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 106 T C -0.611 174.123 174.700 0.055 0.000 1.015 106 T CA -0.701 61.440 62.100 0.068 0.000 1.042 106 T CB 2.086 71.001 68.868 0.080 0.000 1.055 106 T HN 0.832 nan 8.240 nan 0.000 0.500 107 E N 0.121 120.350 120.200 0.049 0.000 2.409 107 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 107 E C -0.952 175.683 176.600 0.059 0.000 1.079 107 E CA -1.526 54.905 56.400 0.052 0.000 0.840 107 E CB 0.918 30.637 29.700 0.032 0.000 1.309 107 E HN 0.882 nan 8.360 nan 0.000 0.447 108 A N 1.495 124.381 122.820 0.110 0.000 2.492 108 A HA 0.356 4.676 4.320 -0.000 0.000 0.236 108 A C -2.018 175.607 177.584 0.068 0.000 1.078 108 A CA -0.788 51.363 52.037 0.189 0.000 0.773 108 A CB -0.572 18.619 19.000 0.319 0.000 1.023 108 A HN 0.500 nan 8.150 nan 0.000 0.504 109 P HA 0.332 nan 4.420 nan 0.000 0.267 109 P C -0.552 176.767 177.300 0.032 0.000 1.328 109 P CA 0.426 63.525 63.100 -0.003 0.000 0.990 109 P CB -0.185 31.492 31.700 -0.038 0.000 1.168 110 L N 2.027 123.262 121.223 0.020 0.000 0.604 110 L HA -0.117 4.223 4.340 -0.000 0.000 0.358 110 L C -1.367 175.516 176.870 0.020 0.000 1.004 110 L CA 0.450 55.298 54.840 0.013 0.000 1.222 110 L CB -0.555 41.512 42.059 0.013 0.000 0.183 110 L HN 0.479 nan 8.230 nan 0.000 0.139 111 N N 3.202 121.903 118.700 0.002 0.000 2.647 111 N HA 0.748 5.488 4.740 -0.000 0.000 0.266 111 N C -2.771 172.740 175.510 0.001 0.000 1.373 111 N CA -0.510 52.546 53.050 0.009 0.000 0.807 111 N CB 2.424 40.913 38.487 0.004 0.000 1.513 111 N HN 0.614 nan 8.380 nan 0.000 0.505 112 P HA 0.415 nan 4.420 nan 0.000 0.310 112 P C 0.051 177.378 177.300 0.046 0.000 1.309 112 P CA -0.292 62.834 63.100 0.044 0.000 0.769 112 P CB 1.917 33.659 31.700 0.069 0.000 1.327 113 K N -0.334 120.131 120.400 0.109 0.000 2.019 113 K HA 0.054 4.374 4.320 -0.000 0.000 0.209 113 K C 2.127 178.849 176.600 0.204 0.000 1.032 113 K CA 1.180 57.593 56.287 0.210 0.000 0.947 113 K CB -1.016 31.635 32.500 0.250 0.000 0.757 113 K HN 0.408 nan 8.250 nan 0.000 0.444 114 A N 2.639 125.556 122.820 0.161 0.000 1.829 114 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 114 A C 1.925 179.610 177.584 0.169 0.000 1.207 114 A CA 1.865 53.990 52.037 0.147 0.000 0.622 114 A CB -1.001 18.068 19.000 0.114 0.000 0.846 114 A HN 0.321 nan 8.150 nan 0.000 0.447 115 N N -0.994 117.826 118.700 0.201 0.000 2.443 115 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 115 N C 1.740 177.459 175.510 0.348 0.000 1.037 115 N CA 0.561 53.800 53.050 0.315 0.000 0.896 115 N CB -0.152 38.597 38.487 0.437 0.000 0.959 115 N HN 0.289 nan 8.380 nan 0.000 0.442 116 R N 1.361 121.995 120.500 0.224 0.000 2.173 116 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 116 R C 1.543 177.941 176.300 0.163 0.000 1.035 116 R CA 0.305 56.510 56.100 0.175 0.000 1.004 116 R CB 0.112 30.453 30.300 0.068 0.000 0.917 116 R HN 0.369 nan 8.270 nan 0.000 0.462 117 E N 0.558 120.875 120.200 0.196 0.000 2.038 117 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 117 E C 1.763 178.480 176.600 0.195 0.000 1.000 117 E CA 1.228 57.762 56.400 0.223 0.000 0.803 117 E CB 0.090 29.919 29.700 0.216 0.000 0.750 117 E HN 0.198 nan 8.360 nan 0.000 0.448 118 K N 0.156 120.651 120.400 0.158 0.000 2.148 118 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 118 K C 2.086 178.738 176.600 0.087 0.000 1.050 118 K CA 0.760 57.082 56.287 0.059 0.000 0.942 118 K CB -0.234 32.227 32.500 -0.066 0.000 0.724 118 K HN 0.100 nan 8.250 nan 0.000 0.446 119 M N 1.364 121.162 119.600 0.330 0.000 2.065 119 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 119 M C 1.959 178.386 176.300 0.212 0.000 1.069 119 M CA 1.886 57.459 55.300 0.455 0.000 1.110 119 M CB -0.616 32.218 32.600 0.389 0.000 1.328 119 M HN 0.037 nan 8.290 nan 0.000 0.405 120 T N -0.395 114.242 114.554 0.139 0.000 2.788 120 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 120 T C 1.692 176.442 174.700 0.084 0.000 1.044 120 T CA 1.684 63.816 62.100 0.053 0.000 1.139 120 T CB -0.335 68.616 68.868 0.138 0.000 0.867 120 T HN 0.570 nan 8.240 nan 0.000 0.454 121 Q N 0.327 120.249 119.800 0.205 0.000 2.084 121 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 121 Q C 2.247 178.331 176.000 0.140 0.000 0.978 121 Q CA 1.268 57.213 55.803 0.236 0.000 0.844 121 Q CB -0.307 28.566 28.738 0.225 0.000 0.898 121 Q HN 0.508 nan 8.270 nan 0.000 0.426 122 I N 0.003 120.643 120.570 0.118 0.000 2.361 122 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 122 I C 2.099 178.374 176.117 0.264 0.000 1.133 122 I CA 0.543 61.959 61.300 0.194 0.000 1.413 122 I CB -0.050 38.135 38.000 0.308 0.000 1.073 122 I HN 0.410 nan 8.210 nan 0.000 0.424 123 M N -0.065 119.606 119.600 0.118 0.000 2.059 123 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 123 M C 2.244 178.537 176.300 -0.011 0.000 1.072 123 M CA 2.130 57.429 55.300 -0.001 0.000 1.117 123 M CB -1.238 31.157 32.600 -0.342 0.000 1.320 123 M HN 0.133 nan 8.290 nan 0.000 0.408 124 F N 0.047 119.912 119.950 -0.142 0.000 2.661 124 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 124 F C 2.201 177.943 175.800 -0.096 0.000 1.137 124 F CA 0.246 58.127 58.000 -0.199 0.000 1.454 124 F CB -0.731 37.990 39.000 -0.465 0.000 1.103 124 F HN 0.268 nan 8.300 nan 0.000 0.577 125 E N 0.480 120.760 120.200 0.135 0.000 1.997 125 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 125 E C 2.132 178.721 176.600 -0.019 0.000 0.990 125 E CA 1.882 58.323 56.400 0.069 0.000 0.845 125 E CB -0.452 29.282 29.700 0.057 0.000 0.795 125 E HN 0.186 nan 8.360 nan 0.000 0.479 126 T N 0.689 115.149 114.554 -0.156 0.000 2.708 126 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 126 T C 1.596 176.033 174.700 -0.438 0.000 1.037 126 T CA 1.376 63.219 62.100 -0.428 0.000 1.146 126 T CB -0.281 68.037 68.868 -0.916 0.000 0.865 126 T HN 0.079 nan 8.240 nan 0.000 0.435 127 F N 1.073 121.085 119.950 0.103 0.000 2.714 127 F HA 0.322 4.849 4.527 -0.000 0.000 0.294 127 F C 1.522 177.305 175.800 -0.028 0.000 1.120 127 F CA -0.358 57.655 58.000 0.023 0.000 1.398 127 F CB -0.573 38.369 39.000 -0.097 0.000 1.120 127 F HN 0.226 nan 8.300 nan 0.000 0.589 128 N N -1.304 117.472 118.700 0.127 0.000 1.704 128 N HA -0.230 4.510 4.740 -0.000 0.000 0.208 128 N C -0.396 175.218 175.510 0.174 0.000 1.385 128 N CA 0.370 53.489 53.050 0.115 0.000 4.019 128 N CB -0.998 37.528 38.487 0.064 0.000 0.691 128 N HN -0.102 nan 8.380 nan 0.000 0.308 129 V N -0.316 119.630 119.914 0.055 0.000 3.888 129 V HA -0.201 3.919 4.120 -0.000 0.000 0.545 129 V C -1.448 174.720 176.094 0.124 0.000 0.721 129 V CA 0.982 63.281 62.300 -0.002 0.000 2.107 129 V CB -0.522 31.163 31.823 -0.229 0.000 2.481 129 V HN 0.393 nan 8.190 nan 0.000 0.522 130 P HA 0.354 nan 4.420 nan 0.000 0.235 130 P C 0.268 177.567 177.300 -0.003 0.000 1.177 130 P CA 1.542 64.642 63.100 0.000 0.000 0.785 130 P CB 0.627 32.276 31.700 -0.085 0.000 0.885 131 A N -0.063 122.657 122.820 -0.167 0.000 2.555 131 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 131 A C -0.857 176.432 177.584 -0.491 0.000 1.060 131 A CA -0.553 51.300 52.037 -0.307 0.000 0.710 131 A CB 0.974 19.569 19.000 -0.674 0.000 1.282 131 A HN 0.061 nan 8.150 nan 0.000 0.399 132 M N 0.917 120.377 119.600 -0.234 0.000 2.667 132 M HA 0.940 5.420 4.480 -0.000 0.000 0.286 132 M C -1.099 175.438 176.300 0.396 0.000 1.270 132 M CA -0.764 54.505 55.300 -0.052 0.000 0.826 132 M CB 1.285 33.752 32.600 -0.220 0.000 1.743 132 M HN 0.917 nan 8.290 nan 0.000 0.460 133 Y N -0.260 120.226 120.300 0.309 0.000 2.655 133 Y HA 0.808 5.358 4.550 -0.000 0.000 0.336 133 Y C -1.940 173.984 175.900 0.041 0.000 1.154 133 Y CA -0.961 57.204 58.100 0.108 0.000 1.055 133 Y CB 2.114 40.482 38.460 -0.153 0.000 1.295 133 Y HN 0.960 nan 8.280 nan 0.000 0.465 134 V N 3.181 122.968 119.914 -0.211 0.000 2.559 134 V HA 0.892 5.012 4.120 -0.000 0.000 0.289 134 V C -1.701 174.298 176.094 -0.159 0.000 1.036 134 V CA 0.154 62.390 62.300 -0.108 0.000 0.887 134 V CB 0.574 32.324 31.823 -0.122 0.000 1.022 134 V HN 1.112 nan 8.190 nan 0.000 0.442 135 A N 6.966 129.848 122.820 0.105 0.000 2.337 135 A HA 0.893 5.213 4.320 -0.000 0.000 0.331 135 A C -0.313 177.331 177.584 0.101 0.000 1.137 135 A CA -0.886 51.267 52.037 0.194 0.000 0.807 135 A CB 1.205 20.477 19.000 0.453 0.000 1.250 135 A HN 0.924 nan 8.150 nan 0.000 0.468 136 I N 2.261 122.882 120.570 0.084 0.000 2.416 136 I HA 0.013 4.183 4.170 -0.000 0.000 0.288 136 I C 1.536 177.649 176.117 -0.006 0.000 1.051 136 I CA -0.048 61.266 61.300 0.025 0.000 1.375 136 I CB 0.937 38.945 38.000 0.013 0.000 1.407 136 I HN 0.924 nan 8.210 nan 0.000 0.516 137 Q N 4.559 124.343 119.800 -0.028 0.000 1.954 137 Q HA -0.322 4.018 4.340 -0.000 0.000 0.215 137 Q C 2.162 178.107 176.000 -0.092 0.000 1.026 137 Q CA 2.805 58.575 55.803 -0.054 0.000 0.881 137 Q CB -0.166 28.522 28.738 -0.084 0.000 0.977 137 Q HN 0.918 nan 8.270 nan 0.000 0.416 138 A N -0.271 122.455 122.820 -0.158 0.000 1.969 138 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 138 A C 2.247 179.751 177.584 -0.133 0.000 1.169 138 A CA 1.400 53.344 52.037 -0.155 0.000 0.635 138 A CB -0.485 18.398 19.000 -0.195 0.000 0.810 138 A HN 0.269 nan 8.150 nan 0.000 0.445 139 V N 0.390 120.225 119.914 -0.132 0.000 2.295 139 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 139 V C 2.514 178.493 176.094 -0.192 0.000 1.049 139 V CA 1.758 63.949 62.300 -0.181 0.000 1.024 139 V CB -0.911 30.832 31.823 -0.134 0.000 0.648 139 V HN 0.536 nan 8.190 nan 0.000 0.447 140 L N 0.292 121.457 121.223 -0.097 0.000 2.056 140 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 140 L C 2.732 179.569 176.870 -0.054 0.000 1.078 140 L CA 1.958 56.761 54.840 -0.061 0.000 0.749 140 L CB -0.960 41.073 42.059 -0.044 0.000 0.901 140 L HN 0.472 nan 8.230 nan 0.000 0.433 141 S N 0.144 115.811 115.700 -0.056 0.000 2.440 141 S HA -0.197 4.273 4.470 -0.000 0.000 0.240 141 S C 1.857 176.430 174.600 -0.044 0.000 1.014 141 S CA 1.217 59.394 58.200 -0.038 0.000 0.980 141 S CB -0.044 63.133 63.200 -0.038 0.000 0.775 141 S HN 0.278 nan 8.310 nan 0.000 0.499 142 L N -0.383 120.786 121.223 -0.091 0.000 2.253 142 L HA 0.315 4.655 4.340 -0.000 0.000 0.205 142 L C 1.848 178.690 176.870 -0.046 0.000 1.078 142 L CA 1.197 55.977 54.840 -0.101 0.000 0.805 142 L CB -0.424 41.526 42.059 -0.182 0.000 0.963 142 L HN 0.409 nan 8.230 nan 0.000 0.459 143 Y N -1.249 119.008 120.300 -0.072 0.000 2.373 143 Y HA -0.179 4.371 4.550 -0.000 0.000 0.293 143 Y C 2.473 178.323 175.900 -0.082 0.000 1.129 143 Y CA 0.189 58.237 58.100 -0.086 0.000 1.226 143 Y CB -0.142 38.254 38.460 -0.107 0.000 1.000 143 Y HN 0.316 nan 8.280 nan 0.000 0.549 144 A N 0.279 123.140 122.820 0.069 0.000 1.892 144 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 144 A C 2.313 179.912 177.584 0.025 0.000 1.188 144 A CA 2.295 54.344 52.037 0.020 0.000 0.631 144 A CB -1.121 17.882 19.000 0.005 0.000 0.822 144 A HN 0.469 nan 8.150 nan 0.000 0.447 145 S N -1.549 114.167 115.700 0.025 0.000 2.555 145 S HA 0.323 4.793 4.470 -0.000 0.000 0.230 145 S C 1.367 175.982 174.600 0.025 0.000 0.978 145 S CA 1.217 59.429 58.200 0.020 0.000 0.934 145 S CB -0.520 62.685 63.200 0.010 0.000 0.766 145 S HN 2.121 nan 8.310 nan 0.000 0.533 146 G N 0.820 109.648 108.800 0.047 0.000 2.132 146 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.228 146 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.228 146 G C 0.055 174.986 174.900 0.052 0.000 1.000 146 G CA 0.044 45.168 45.100 0.041 0.000 0.693 146 G HN 0.619 nan 8.290 nan 0.000 0.515 147 R N -1.299 119.249 120.500 0.080 0.000 2.810 147 R HA 0.763 5.103 4.340 -0.000 0.000 0.245 147 R C 1.699 178.054 176.300 0.092 0.000 1.168 147 R CA -0.038 56.087 56.100 0.042 0.000 1.096 147 R CB 0.693 30.988 30.300 -0.008 0.000 1.259 147 R HN 0.277 nan 8.270 nan 0.000 0.518 148 T N -3.520 111.035 114.554 0.002 0.000 3.056 148 T HA 0.123 4.473 4.350 -0.000 0.000 0.243 148 T C 0.691 175.296 174.700 -0.159 0.000 0.995 148 T CA 0.185 62.273 62.100 -0.020 0.000 1.091 148 T CB 0.420 69.260 68.868 -0.047 0.000 0.990 148 T HN 0.352 nan 8.240 nan 0.000 0.464 149 T N 1.164 115.598 114.554 -0.200 0.000 2.856 149 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 149 T C -0.416 174.211 174.700 -0.123 0.000 1.008 149 T CA -0.241 61.716 62.100 -0.238 0.000 0.997 149 T CB 1.475 70.068 68.868 -0.458 0.000 0.992 149 T HN 0.767 nan 8.240 nan 0.000 0.454 150 G N 2.218 110.975 108.800 -0.072 0.000 2.093 150 G HA2 0.344 4.304 3.960 -0.000 0.000 0.298 150 G HA3 0.344 4.304 3.960 -0.000 0.000 0.298 150 G C -1.340 173.546 174.900 -0.024 0.000 1.713 150 G CA -0.879 44.197 45.100 -0.040 0.000 0.907 150 G HN 0.903 nan 8.290 nan 0.000 0.702 151 I N 3.059 123.630 120.570 0.001 0.000 2.297 151 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 151 I C -0.367 175.755 176.117 0.007 0.000 1.033 151 I CA -0.851 60.453 61.300 0.006 0.000 1.253 151 I CB 0.887 38.898 38.000 0.018 0.000 1.396 151 I HN 0.207 nan 8.210 nan 0.000 0.476 152 V N 8.300 128.208 119.914 -0.010 0.000 2.348 152 V HA 0.189 4.309 4.120 -0.000 0.000 0.270 152 V C 0.297 176.396 176.094 0.008 0.000 1.037 152 V CA -0.606 61.687 62.300 -0.011 0.000 0.872 152 V CB 0.949 32.747 31.823 -0.043 0.000 1.002 152 V HN 0.575 nan 8.190 nan 0.000 0.464 153 L N 4.634 125.873 121.223 0.027 0.000 2.505 153 L HA 0.193 4.533 4.340 -0.000 0.000 0.279 153 L C 0.414 177.309 176.870 0.041 0.000 1.211 153 L CA 0.443 55.306 54.840 0.038 0.000 1.059 153 L CB -0.278 41.804 42.059 0.039 0.000 1.340 153 L HN 0.665 nan 8.230 nan 0.000 0.447 154 D N 1.518 121.958 120.400 0.066 0.000 2.277 154 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 154 D C -0.491 175.869 176.300 0.101 0.000 1.134 154 D CA 0.092 54.146 54.000 0.089 0.000 0.863 154 D CB 0.963 41.852 40.800 0.148 0.000 1.143 154 D HN 0.263 nan 8.370 nan 0.000 0.458 155 S N 2.130 117.862 115.700 0.053 0.000 2.566 155 S HA 0.754 5.224 4.470 -0.000 0.000 0.273 155 S C -0.284 174.315 174.600 -0.001 0.000 1.157 155 S CA -0.190 58.027 58.200 0.029 0.000 0.938 155 S CB 0.994 64.208 63.200 0.024 0.000 1.087 155 S HN 0.606 nan 8.310 nan 0.000 0.474 156 G N 1.498 110.290 108.800 -0.012 0.000 3.187 156 G HA2 0.327 4.287 3.960 -0.000 0.000 0.175 156 G HA3 0.327 4.287 3.960 -0.000 0.000 0.175 156 G C -0.763 174.109 174.900 -0.047 0.000 1.112 156 G CA -0.280 44.798 45.100 -0.037 0.000 0.821 156 G HN 0.564 nan 8.290 nan 0.000 0.636 157 D N 0.316 120.682 120.400 -0.055 0.000 2.504 157 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 157 D C 1.219 177.477 176.300 -0.072 0.000 1.203 157 D CA 0.960 54.918 54.000 -0.070 0.000 0.847 157 D CB -0.135 40.615 40.800 -0.082 0.000 0.973 157 D HN 0.670 nan 8.370 nan 0.000 0.490 158 G N -1.159 107.606 108.800 -0.059 0.000 3.827 158 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 158 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 158 G C 0.065 174.926 174.900 -0.065 0.000 0.892 158 G CA 0.240 45.303 45.100 -0.062 0.000 0.857 158 G HN 0.231 nan 8.290 nan 0.000 0.508 159 V N -0.989 118.878 119.914 -0.079 0.000 3.001 159 V HA 0.953 5.073 4.120 -0.000 0.000 0.314 159 V C -0.519 175.514 176.094 -0.102 0.000 1.099 159 V CA -0.744 61.487 62.300 -0.115 0.000 0.989 159 V CB 1.540 33.248 31.823 -0.192 0.000 1.040 159 V HN 0.132 nan 8.190 nan 0.000 0.434 160 T N 1.587 116.075 114.554 -0.110 0.000 2.824 160 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 160 T C -1.054 173.612 174.700 -0.056 0.000 0.993 160 T CA -0.248 61.824 62.100 -0.047 0.000 0.967 160 T CB 0.939 69.787 68.868 -0.034 0.000 0.960 160 T HN 0.940 nan 8.240 nan 0.000 0.441 161 H N 1.309 120.370 119.070 -0.015 0.000 2.492 161 H HA 0.467 5.023 4.556 -0.000 0.000 0.345 161 H C -0.338 174.985 175.328 -0.008 0.000 1.136 161 H CA -0.891 55.151 56.048 -0.010 0.000 1.202 161 H CB 0.767 30.525 29.762 -0.006 0.000 1.524 161 H HN 0.473 nan 8.280 nan 0.000 0.506 162 N N 1.562 120.335 118.700 0.121 0.000 2.817 162 N HA 0.262 5.002 4.740 -0.000 0.000 0.234 162 N C -1.234 174.307 175.510 0.052 0.000 1.066 162 N CA -0.349 52.742 53.050 0.069 0.000 0.926 162 N CB 1.069 39.587 38.487 0.052 0.000 1.176 162 N HN 0.233 nan 8.380 nan 0.000 0.506 163 V N 3.202 123.130 119.914 0.024 0.000 2.320 163 V HA 0.303 4.423 4.120 -0.000 0.000 0.265 163 V C -1.996 174.097 176.094 -0.002 0.000 1.048 163 V CA -1.791 60.508 62.300 -0.002 0.000 0.865 163 V CB 0.494 32.279 31.823 -0.063 0.000 1.043 163 V HN 0.444 nan 8.190 nan 0.000 0.474 164 P HA 0.368 nan 4.420 nan 0.000 0.275 164 P C -0.701 176.618 177.300 0.031 0.000 1.276 164 P CA 0.097 63.205 63.100 0.014 0.000 0.782 164 P CB 0.526 32.228 31.700 0.003 0.000 0.851 165 I N 4.595 125.182 120.570 0.029 0.000 2.418 165 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 165 I C -0.334 175.838 176.117 0.093 0.000 1.008 165 I CA -1.081 60.245 61.300 0.043 0.000 1.104 165 I CB 1.705 39.684 38.000 -0.035 0.000 1.264 165 I HN 0.259 nan 8.210 nan 0.000 0.438 166 Y N 5.164 125.481 120.300 0.027 0.000 2.393 166 Y HA 0.291 4.841 4.550 -0.000 0.000 0.341 166 Y C 0.960 176.897 175.900 0.061 0.000 0.988 166 Y CA -0.515 57.610 58.100 0.041 0.000 1.078 166 Y CB 1.309 39.805 38.460 0.060 0.000 1.203 166 Y HN 0.792 nan 8.280 nan 0.000 0.453 167 E N 4.068 124.224 120.200 -0.072 0.000 2.539 167 E HA -0.315 4.035 4.350 -0.000 0.000 0.253 167 E C 0.934 177.333 176.600 -0.334 0.000 1.145 167 E CA 1.083 57.430 56.400 -0.088 0.000 0.738 167 E CB -1.280 28.538 29.700 0.195 0.000 1.308 167 E HN 1.309 nan 8.360 nan 0.000 0.409 168 G N -1.459 107.162 108.800 -0.298 0.000 2.253 168 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.251 168 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.251 168 G C -0.051 174.727 174.900 -0.203 0.000 0.998 168 G CA 0.405 45.262 45.100 -0.404 0.000 0.621 168 G HN 0.394 nan 8.290 nan 0.000 0.524 169 Y N 1.796 122.103 120.300 0.013 0.000 2.452 169 Y HA 0.591 5.141 4.550 -0.000 0.000 0.348 169 Y C 0.812 176.723 175.900 0.018 0.000 0.985 169 Y CA -0.336 57.777 58.100 0.022 0.000 1.214 169 Y CB 1.129 39.618 38.460 0.048 0.000 1.136 169 Y HN 0.451 nan 8.280 nan 0.000 0.523 170 A N 4.695 127.602 122.820 0.145 0.000 2.312 170 A HA 0.627 4.947 4.320 -0.000 0.000 0.326 170 A C -0.782 176.830 177.584 0.046 0.000 1.172 170 A CA -0.772 51.309 52.037 0.073 0.000 0.821 170 A CB 0.762 19.777 19.000 0.024 0.000 1.166 170 A HN 0.685 nan 8.150 nan 0.000 0.493 171 L N 3.497 124.749 121.223 0.047 0.000 2.305 171 L HA 0.305 4.645 4.340 -0.000 0.000 0.281 171 L C -1.317 175.545 176.870 -0.014 0.000 1.085 171 L CA -1.146 53.721 54.840 0.046 0.000 0.813 171 L CB 1.451 43.584 42.059 0.124 0.000 1.157 171 L HN 0.598 nan 8.230 nan 0.000 0.436 172 P HA -0.011 nan 4.420 nan 0.000 0.245 172 P C 0.493 177.651 177.300 -0.236 0.000 1.212 172 P CA 0.975 63.882 63.100 -0.321 0.000 0.774 172 P CB 0.151 31.562 31.700 -0.483 0.000 0.999 173 H N -2.393 116.668 119.070 -0.014 0.000 3.580 173 H HA 0.388 4.944 4.556 -0.000 0.000 0.245 173 H C 0.642 175.959 175.328 -0.017 0.000 1.015 173 H CA -0.310 55.728 56.048 -0.016 0.000 1.113 173 H CB 0.230 29.978 29.762 -0.023 0.000 1.469 173 H HN -0.066 nan 8.280 nan 0.000 0.554 174 A N 2.695 125.634 122.820 0.199 0.000 3.056 174 A HA 0.450 4.770 4.320 -0.000 0.000 0.274 174 A C -0.225 177.390 177.584 0.052 0.000 1.661 174 A CA -0.126 51.957 52.037 0.076 0.000 1.363 174 A CB -1.333 17.699 19.000 0.055 0.000 1.139 174 A HN 0.337 nan 8.150 nan 0.000 0.598 175 I N 1.661 122.259 120.570 0.047 0.000 2.468 175 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 175 I C -0.457 175.680 176.117 0.034 0.000 1.039 175 I CA -0.458 60.869 61.300 0.045 0.000 1.074 175 I CB 1.946 39.975 38.000 0.049 0.000 1.228 175 I HN 0.494 nan 8.210 nan 0.000 0.436 176 M N 6.880 126.502 119.600 0.036 0.000 2.501 176 M HA 0.565 5.045 4.480 -0.000 0.000 0.293 176 M C -1.473 174.842 176.300 0.026 0.000 1.192 176 M CA -0.441 54.873 55.300 0.023 0.000 0.886 176 M CB 2.543 35.151 32.600 0.014 0.000 1.710 176 M HN 0.552 nan 8.290 nan 0.000 0.457 177 R N 2.925 123.423 120.500 -0.003 0.000 2.740 177 R HA 0.835 5.175 4.340 -0.000 0.000 0.282 177 R C -2.042 174.230 176.300 -0.045 0.000 0.969 177 R CA -0.835 55.240 56.100 -0.042 0.000 0.918 177 R CB 1.658 31.905 30.300 -0.090 0.000 1.175 177 R HN 0.794 nan 8.270 nan 0.000 0.464 178 L N 2.709 123.898 121.223 -0.058 0.000 2.362 178 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 178 L C -0.921 175.911 176.870 -0.064 0.000 0.998 178 L CA 0.060 54.870 54.840 -0.050 0.000 0.820 178 L CB 2.058 44.091 42.059 -0.043 0.000 1.270 178 L HN 0.704 nan 8.230 nan 0.000 0.415 179 D N 4.296 124.664 120.400 -0.052 0.000 2.358 179 D HA 0.237 4.877 4.640 -0.000 0.000 0.224 179 D C -0.413 175.866 176.300 -0.036 0.000 1.123 179 D CA 0.449 54.416 54.000 -0.055 0.000 0.833 179 D CB -0.033 40.739 40.800 -0.048 0.000 0.946 179 D HN 0.369 nan 8.370 nan 0.000 0.505 180 L N 0.598 121.806 121.223 -0.025 0.000 2.287 180 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 180 L C 0.708 177.579 176.870 0.002 0.000 1.055 180 L CA -0.419 54.421 54.840 -0.001 0.000 0.863 180 L CB 1.257 43.325 42.059 0.016 0.000 1.245 180 L HN 0.001 nan 8.230 nan 0.000 0.432 181 A N 2.050 124.871 122.820 0.002 0.000 1.690 181 A HA 0.449 4.769 4.320 -0.000 0.000 0.213 181 A C 1.434 179.026 177.584 0.013 0.000 1.785 181 A CA 0.757 52.801 52.037 0.012 0.000 1.230 181 A CB -0.145 18.848 19.000 -0.012 0.000 1.175 181 A HN 0.611 nan 8.150 nan 0.000 0.468 182 G N -0.582 108.207 108.800 -0.019 0.000 2.850 182 G HA2 0.154 4.114 3.960 -0.000 0.000 0.207 182 G HA3 0.154 4.114 3.960 -0.000 0.000 0.207 182 G C 1.585 176.457 174.900 -0.046 0.000 1.174 182 G CA 0.832 45.908 45.100 -0.039 0.000 0.844 182 G HN 0.317 nan 8.290 nan 0.000 0.635 183 R N 1.257 121.723 120.500 -0.056 0.000 2.056 183 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 183 R C 2.364 178.652 176.300 -0.020 0.000 1.149 183 R CA 1.918 57.981 56.100 -0.062 0.000 0.937 183 R CB -0.753 29.500 30.300 -0.079 0.000 0.835 183 R HN 0.441 nan 8.270 nan 0.000 0.430 184 D N 1.445 121.852 120.400 0.011 0.000 2.172 184 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 184 D C 2.065 178.458 176.300 0.155 0.000 0.999 184 D CA 0.859 54.901 54.000 0.069 0.000 0.856 184 D CB -0.312 40.526 40.800 0.063 0.000 0.934 184 D HN 0.189 nan 8.370 nan 0.000 0.453 185 L N 1.215 122.496 121.223 0.097 0.000 1.934 185 L HA -0.190 4.150 4.340 -0.000 0.000 0.227 185 L C 2.825 179.632 176.870 -0.105 0.000 1.084 185 L CA 1.997 56.855 54.840 0.029 0.000 0.790 185 L CB -1.764 40.308 42.059 0.021 0.000 0.896 185 L HN 0.152 nan 8.230 nan 0.000 0.437 186 T N -0.172 114.330 114.554 -0.087 0.000 2.653 186 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 186 T C 1.443 176.065 174.700 -0.130 0.000 1.035 186 T CA 1.831 63.857 62.100 -0.122 0.000 1.154 186 T CB -0.189 68.617 68.868 -0.102 0.000 0.862 186 T HN 0.355 nan 8.240 nan 0.000 0.441 187 D N -0.336 120.023 120.400 -0.069 0.000 2.305 187 D HA 0.018 4.658 4.640 -0.000 0.000 0.206 187 D C 1.813 178.129 176.300 0.026 0.000 0.974 187 D CA 0.439 54.414 54.000 -0.043 0.000 0.871 187 D CB -0.154 40.626 40.800 -0.034 0.000 0.947 187 D HN 0.584 nan 8.370 nan 0.000 0.516 188 Y N 1.392 121.665 120.300 -0.044 0.000 2.293 188 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 188 Y C 1.993 177.867 175.900 -0.043 0.000 1.137 188 Y CA 0.559 58.640 58.100 -0.032 0.000 1.202 188 Y CB -0.611 37.840 38.460 -0.015 0.000 0.990 188 Y HN -0.182 nan 8.280 nan 0.000 0.537 189 L N 0.772 121.744 121.223 -0.418 0.000 2.012 189 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 189 L C 2.652 179.385 176.870 -0.228 0.000 1.073 189 L CA 2.540 57.149 54.840 -0.385 0.000 0.748 189 L CB -0.949 40.892 42.059 -0.363 0.000 0.891 189 L HN 0.596 nan 8.230 nan 0.000 0.431 190 M N -0.725 118.757 119.600 -0.197 0.000 2.082 190 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 190 M C 2.122 178.376 176.300 -0.077 0.000 1.069 190 M CA 2.013 57.192 55.300 -0.201 0.000 1.102 190 M CB -1.194 31.305 32.600 -0.169 0.000 1.336 190 M HN 0.081 nan 8.290 nan 0.000 0.404 191 K N 0.947 121.352 120.400 0.007 0.000 2.009 191 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 191 K C 2.149 178.804 176.600 0.092 0.000 1.049 191 K CA 2.508 58.837 56.287 0.071 0.000 0.929 191 K CB -0.729 31.843 32.500 0.120 0.000 0.714 191 K HN 0.795 nan 8.250 nan 0.000 0.440 192 I N -1.550 119.083 120.570 0.105 0.000 2.286 192 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 192 I C 2.263 178.432 176.117 0.088 0.000 1.104 192 I CA 1.031 62.400 61.300 0.114 0.000 1.397 192 I CB -0.439 37.657 38.000 0.161 0.000 1.072 192 I HN -0.024 nan 8.210 nan 0.000 0.417 193 L N 0.944 122.190 121.223 0.039 0.000 2.141 193 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 193 L C 2.723 179.795 176.870 0.338 0.000 1.094 193 L CA 1.510 56.414 54.840 0.106 0.000 0.763 193 L CB -0.955 41.070 42.059 -0.057 0.000 0.908 193 L HN 0.329 nan 8.230 nan 0.000 0.437 194 T N -0.545 114.187 114.554 0.296 0.000 2.607 194 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 194 T C 1.801 176.638 174.700 0.228 0.000 1.049 194 T CA 1.992 64.319 62.100 0.377 0.000 1.162 194 T CB -0.190 68.822 68.868 0.240 0.000 0.863 194 T HN 0.459 nan 8.240 nan 0.000 0.424 195 E N 0.938 121.229 120.200 0.151 0.000 2.216 195 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 195 E C 2.337 178.999 176.600 0.103 0.000 0.988 195 E CA 0.586 57.047 56.400 0.102 0.000 0.834 195 E CB -0.205 29.543 29.700 0.080 0.000 0.772 195 E HN 0.361 nan 8.360 nan 0.000 0.479 196 R N 0.069 120.646 120.500 0.128 0.000 2.127 196 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 196 R C 1.260 177.659 176.300 0.164 0.000 1.134 196 R CA 1.558 57.734 56.100 0.126 0.000 0.975 196 R CB 0.050 30.421 30.300 0.118 0.000 0.865 196 R HN 0.277 nan 8.270 nan 0.000 0.447 197 G N -1.955 106.977 108.800 0.220 0.000 3.508 197 G HA2 0.189 4.149 3.960 -0.000 0.000 0.172 197 G HA3 0.189 4.149 3.960 -0.000 0.000 0.172 197 G C -1.121 173.922 174.900 0.238 0.000 1.231 197 G CA -0.548 44.748 45.100 0.327 0.000 1.218 197 G HN 0.151 nan 8.290 nan 0.000 0.709 198 Y N 1.249 121.386 120.300 -0.272 0.000 2.409 198 Y HA 0.466 5.016 4.550 -0.000 0.000 0.339 198 Y C 0.452 176.120 175.900 -0.386 0.000 1.033 198 Y CA -0.857 57.048 58.100 -0.325 0.000 1.094 198 Y CB 2.261 40.506 38.460 -0.360 0.000 1.210 198 Y HN 0.232 nan 8.280 nan 0.000 0.456 199 S N 3.492 119.126 115.700 -0.109 0.000 2.946 199 S HA -0.088 4.382 4.470 -0.000 0.000 0.349 199 S C -0.085 174.496 174.600 -0.032 0.000 1.189 199 S CA 0.217 58.403 58.200 -0.022 0.000 1.285 199 S CB -0.814 62.367 63.200 -0.031 0.000 1.010 199 S HN 0.460 nan 8.310 nan 0.000 0.538 200 F N 2.511 122.501 119.950 0.067 0.000 2.798 200 F HA 0.097 4.624 4.527 -0.000 0.000 0.324 200 F C 1.491 177.315 175.800 0.040 0.000 1.210 200 F CA -0.086 57.948 58.000 0.056 0.000 1.379 200 F CB -0.281 38.745 39.000 0.044 0.000 1.368 200 F HN 0.471 nan 8.300 nan 0.000 0.565 201 V N -0.594 119.404 119.914 0.140 0.000 2.365 201 V HA -0.090 4.030 4.120 -0.000 0.000 0.232 201 V C 1.710 177.856 176.094 0.085 0.000 1.065 201 V CA 2.378 64.742 62.300 0.107 0.000 1.054 201 V CB 0.847 32.706 31.823 0.060 0.000 0.685 201 V HN 0.509 nan 8.190 nan 0.000 0.480 202 T N -2.323 112.267 114.554 0.061 0.000 3.478 202 T HA 0.081 4.431 4.350 -0.000 0.000 0.223 202 T C 1.649 176.376 174.700 0.045 0.000 0.958 202 T CA 1.177 63.304 62.100 0.046 0.000 1.324 202 T CB -0.037 68.849 68.868 0.031 0.000 1.262 202 T HN 0.521 nan 8.240 nan 0.000 0.379 203 T N 1.367 115.943 114.554 0.037 0.000 2.939 203 T HA 0.421 4.771 4.350 -0.000 0.000 0.254 203 T C 1.976 176.701 174.700 0.043 0.000 1.041 203 T CA 0.929 63.051 62.100 0.036 0.000 1.142 203 T CB -0.281 68.604 68.868 0.029 0.000 0.874 203 T HN 0.405 nan 8.240 nan 0.000 0.452 204 A N 1.670 124.517 122.820 0.044 0.000 1.909 204 A HA 0.193 4.513 4.320 -0.000 0.000 0.209 204 A C 1.656 179.279 177.584 0.065 0.000 1.247 204 A CA 0.358 52.421 52.037 0.045 0.000 0.660 204 A CB -0.113 18.907 19.000 0.032 0.000 0.910 204 A HN 0.404 nan 8.150 nan 0.000 0.465 205 E N -0.116 120.134 120.200 0.084 0.000 2.403 205 E HA 0.193 4.543 4.350 -0.000 0.000 0.188 205 E C 1.511 178.254 176.600 0.239 0.000 1.056 205 E CA -0.219 56.260 56.400 0.131 0.000 0.892 205 E CB 0.277 30.013 29.700 0.061 0.000 1.049 205 E HN 0.442 nan 8.360 nan 0.000 0.465 206 R N 1.309 121.908 120.500 0.165 0.000 2.054 206 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 206 R C 1.866 178.213 176.300 0.078 0.000 1.176 206 R CA 1.381 57.562 56.100 0.134 0.000 0.934 206 R CB -0.090 30.266 30.300 0.093 0.000 0.828 206 R HN 0.285 nan 8.270 nan 0.000 0.441 207 E N 0.999 121.233 120.200 0.056 0.000 2.448 207 E HA -0.215 4.135 4.350 -0.000 0.000 0.203 207 E C 1.687 178.292 176.600 0.009 0.000 1.046 207 E CA 0.801 57.215 56.400 0.025 0.000 0.871 207 E CB -0.378 29.344 29.700 0.037 0.000 0.790 207 E HN 0.259 nan 8.360 nan 0.000 0.545 208 I N 1.702 122.295 120.570 0.037 0.000 2.423 208 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 208 I C 2.044 178.118 176.117 -0.072 0.000 1.151 208 I CA 0.742 62.061 61.300 0.032 0.000 1.421 208 I CB -0.073 38.016 38.000 0.149 0.000 1.079 208 I HN -0.040 nan 8.210 nan 0.000 0.431 209 V N 0.420 120.225 119.914 -0.181 0.000 2.287 209 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 209 V C 2.667 178.671 176.094 -0.151 0.000 1.053 209 V CA 2.306 64.459 62.300 -0.245 0.000 1.027 209 V CB -1.088 30.567 31.823 -0.279 0.000 0.646 209 V HN 0.419 nan 8.190 nan 0.000 0.447 210 R N 0.105 120.542 120.500 -0.105 0.000 2.070 210 R HA -0.222 4.118 4.340 -0.000 0.000 0.233 210 R C 2.244 178.506 176.300 -0.063 0.000 1.137 210 R CA 2.250 58.303 56.100 -0.078 0.000 0.945 210 R CB -0.476 29.791 30.300 -0.056 0.000 0.845 210 R HN 0.589 nan 8.270 nan 0.000 0.430 211 D N 0.116 120.490 120.400 -0.044 0.000 2.144 211 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 211 D C 1.817 178.089 176.300 -0.046 0.000 0.984 211 D CA 0.970 54.952 54.000 -0.030 0.000 0.834 211 D CB -0.019 40.781 40.800 -0.000 0.000 0.955 211 D HN 0.292 nan 8.370 nan 0.000 0.465 212 I N -0.203 120.333 120.570 -0.057 0.000 2.439 212 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 212 I C 2.146 178.208 176.117 -0.092 0.000 1.139 212 I CA 0.838 62.092 61.300 -0.076 0.000 1.438 212 I CB -0.076 37.882 38.000 -0.070 0.000 1.085 212 I HN -0.021 nan 8.210 nan 0.000 0.427 213 K N 0.732 121.079 120.400 -0.089 0.000 2.217 213 K HA -0.237 4.083 4.320 -0.000 0.000 0.202 213 K C 1.903 178.493 176.600 -0.018 0.000 1.051 213 K CA 1.277 57.522 56.287 -0.070 0.000 0.952 213 K CB 0.038 32.494 32.500 -0.072 0.000 0.736 213 K HN 0.422 nan 8.250 nan 0.000 0.453 214 E N 0.949 121.124 120.200 -0.041 0.000 2.001 214 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 214 E C 1.696 178.281 176.600 -0.025 0.000 0.994 214 E CA 1.190 57.564 56.400 -0.043 0.000 0.815 214 E CB 0.105 29.767 29.700 -0.063 0.000 0.770 214 E HN 0.100 nan 8.360 nan 0.000 0.453 215 K N -0.280 120.090 120.400 -0.051 0.000 2.360 215 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 215 K C 1.483 178.054 176.600 -0.049 0.000 1.046 215 K CA 0.454 56.705 56.287 -0.060 0.000 0.940 215 K CB 0.151 32.586 32.500 -0.110 0.000 0.748 215 K HN 0.203 nan 8.250 nan 0.000 0.465 216 L N -0.584 120.607 121.223 -0.054 0.000 2.878 216 L HA 0.165 4.505 4.340 -0.000 0.000 0.253 216 L C -0.309 176.500 176.870 -0.101 0.000 1.135 216 L CA 0.330 55.115 54.840 -0.091 0.000 0.943 216 L CB 0.323 42.301 42.059 -0.136 0.000 1.307 216 L HN -0.063 nan 8.230 nan 0.000 0.545 217 C N 1.242 120.522 119.300 -0.034 0.000 2.307 217 C HA 0.531 4.991 4.460 -0.000 0.000 0.340 217 C C -0.202 174.819 174.990 0.052 0.000 1.275 217 C CA -0.553 58.427 59.018 -0.064 0.000 1.811 217 C CB -0.578 27.238 27.740 0.127 0.000 2.372 217 C HN 0.410 nan 8.230 nan 0.000 0.531 218 Y N 1.313 121.638 120.300 0.043 0.000 2.536 218 Y HA 0.756 5.306 4.550 -0.000 0.000 0.347 218 Y C -0.684 175.212 175.900 -0.007 0.000 1.000 218 Y CA -1.546 56.583 58.100 0.049 0.000 1.051 218 Y CB 0.325 38.818 38.460 0.055 0.000 1.259 218 Y HN 0.247 nan 8.280 nan 0.000 0.468 219 V N 3.476 123.455 119.914 0.109 0.000 2.368 219 V HA 0.668 4.788 4.120 -0.000 0.000 0.266 219 V C 0.581 176.709 176.094 0.056 0.000 1.045 219 V CA -0.207 62.066 62.300 -0.046 0.000 0.899 219 V CB -0.271 31.460 31.823 -0.153 0.000 1.006 219 V HN 1.066 nan 8.190 nan 0.000 0.470 220 A N 4.401 127.247 122.820 0.043 0.000 2.274 220 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 220 A C 0.751 178.293 177.584 -0.070 0.000 1.191 220 A CA -0.406 51.666 52.037 0.059 0.000 0.889 220 A CB 0.530 19.500 19.000 -0.050 0.000 1.294 220 A HN 0.613 nan 8.150 nan 0.000 0.506 221 L N -0.542 120.627 121.223 -0.089 0.000 2.145 221 L HA 0.256 4.596 4.340 -0.000 0.000 0.201 221 L C 0.440 177.258 176.870 -0.086 0.000 1.075 221 L CA 1.666 56.453 54.840 -0.088 0.000 0.773 221 L CB -0.251 41.762 42.059 -0.077 0.000 0.936 221 L HN 0.718 nan 8.230 nan 0.000 0.451 222 D N -3.523 116.816 120.400 -0.103 0.000 2.661 222 D HA 0.113 4.753 4.640 -0.000 0.000 0.228 222 D C -0.028 176.221 176.300 -0.084 0.000 1.210 222 D CA -0.514 53.453 54.000 -0.055 0.000 0.826 222 D CB 1.939 42.722 40.800 -0.029 0.000 1.542 222 D HN -0.165 nan 8.370 nan 0.000 0.447 223 F N 2.022 121.892 119.950 -0.134 0.000 2.012 223 F HA 0.077 4.604 4.527 -0.000 0.000 0.289 223 F C 2.100 177.813 175.800 -0.145 0.000 1.185 223 F CA 1.541 59.437 58.000 -0.173 0.000 1.149 223 F CB -0.023 38.905 39.000 -0.121 0.000 0.994 223 F HN 0.453 nan 8.300 nan 0.000 0.481 224 E N -0.334 119.611 120.200 -0.424 0.000 2.358 224 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 224 E C 1.546 177.979 176.600 -0.279 0.000 1.010 224 E CA 0.690 56.796 56.400 -0.490 0.000 0.856 224 E CB -0.100 29.555 29.700 -0.074 0.000 0.795 224 E HN 0.478 nan 8.360 nan 0.000 0.504 225 N N 0.596 119.181 118.700 -0.192 0.000 2.166 225 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 225 N C 1.562 176.962 175.510 -0.183 0.000 1.019 225 N CA 1.119 54.084 53.050 -0.142 0.000 0.856 225 N CB -0.021 38.409 38.487 -0.095 0.000 0.993 225 N HN 0.071 nan 8.380 nan 0.000 0.426 226 E N 0.081 120.113 120.200 -0.280 0.000 2.122 226 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 226 E C 1.381 177.820 176.600 -0.269 0.000 0.977 226 E CA 0.673 56.894 56.400 -0.299 0.000 0.820 226 E CB 0.051 29.465 29.700 -0.476 0.000 0.770 226 E HN 0.182 nan 8.360 nan 0.000 0.462 227 M N -0.109 119.275 119.600 -0.360 0.000 2.686 227 M HA 0.081 4.561 4.480 -0.000 0.000 0.246 227 M C 1.639 177.847 176.300 -0.154 0.000 1.096 227 M CA 0.777 55.912 55.300 -0.275 0.000 1.076 227 M CB -0.269 32.045 32.600 -0.477 0.000 1.504 227 M HN 0.206 nan 8.290 nan 0.000 0.524 228 A N 0.540 123.280 122.820 -0.133 0.000 1.862 228 A HA -0.043 4.277 4.320 -0.000 0.000 0.211 228 A C 2.133 179.684 177.584 -0.055 0.000 1.220 228 A CA 1.580 53.570 52.037 -0.079 0.000 0.616 228 A CB -0.949 18.007 19.000 -0.073 0.000 0.878 228 A HN 0.477 nan 8.150 nan 0.000 0.453 229 T N -0.582 113.936 114.554 -0.059 0.000 2.897 229 T HA 0.026 4.376 4.350 -0.000 0.000 0.271 229 T C 1.827 176.511 174.700 -0.027 0.000 1.084 229 T CA 1.396 63.471 62.100 -0.041 0.000 1.123 229 T CB -0.470 68.369 68.868 -0.048 0.000 0.865 229 T HN 0.517 nan 8.240 nan 0.000 0.496 230 A N 2.080 124.882 122.820 -0.029 0.000 1.841 230 A HA 0.306 4.626 4.320 -0.000 0.000 0.214 230 A C 2.836 180.422 177.584 0.003 0.000 1.195 230 A CA 1.727 53.765 52.037 0.001 0.000 0.611 230 A CB -1.454 17.553 19.000 0.011 0.000 0.835 230 A HN 0.631 nan 8.150 nan 0.000 0.443 231 A N -0.874 121.942 122.820 -0.006 0.000 1.902 231 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 231 A C 2.506 180.090 177.584 0.001 0.000 1.181 231 A CA 2.318 54.355 52.037 0.000 0.000 0.623 231 A CB -1.077 17.921 19.000 -0.003 0.000 0.818 231 A HN 0.588 nan 8.150 nan 0.000 0.443 232 S N -1.106 114.592 115.700 -0.004 0.000 2.353 232 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 232 S C 1.553 176.154 174.600 0.001 0.000 1.035 232 S CA 1.641 59.839 58.200 -0.003 0.000 1.025 232 S CB -0.338 62.857 63.200 -0.008 0.000 0.902 232 S HN 0.593 nan 8.310 nan 0.000 0.440 233 S N -0.924 114.777 115.700 0.002 0.000 2.623 233 S HA 0.686 5.156 4.470 -0.000 0.000 0.287 233 S C -0.960 173.647 174.600 0.012 0.000 1.123 233 S CA -0.591 57.612 58.200 0.005 0.000 1.016 233 S CB 1.421 64.622 63.200 0.003 0.000 1.233 233 S HN 0.315 nan 8.310 nan 0.000 0.512 234 S N 0.668 116.378 115.700 0.016 0.000 2.413 234 S HA 0.380 4.850 4.470 -0.000 0.000 0.170 234 S C -0.171 174.444 174.600 0.026 0.000 1.294 234 S CA -0.600 57.613 58.200 0.021 0.000 1.201 234 S CB 1.060 64.270 63.200 0.017 0.000 1.328 234 S HN 0.512 nan 8.310 nan 0.000 0.418 235 S N 1.727 117.449 115.700 0.037 0.000 3.334 235 S HA 0.366 4.836 4.470 -0.000 0.000 0.224 235 S C 1.136 175.775 174.600 0.065 0.000 0.959 235 S CA -0.141 58.086 58.200 0.044 0.000 0.815 235 S CB -0.271 62.954 63.200 0.042 0.000 0.861 235 S HN 0.516 nan 8.310 nan 0.000 0.596 236 L N 1.636 122.917 121.223 0.097 0.000 2.375 236 L HA 0.327 4.667 4.340 -0.000 0.000 0.215 236 L C 0.080 177.002 176.870 0.086 0.000 1.108 236 L CA 0.510 55.439 54.840 0.149 0.000 0.830 236 L CB -0.159 42.070 42.059 0.282 0.000 0.959 236 L HN 0.344 nan 8.230 nan 0.000 0.457 237 E N 2.482 122.711 120.200 0.047 0.000 1.932 237 E HA 0.124 4.474 4.350 -0.000 0.000 0.275 237 E C -0.537 176.072 176.600 0.014 0.000 1.159 237 E CA -0.193 56.208 56.400 0.001 0.000 0.905 237 E CB 0.454 30.153 29.700 -0.000 0.000 1.059 237 E HN 0.028 nan 8.360 nan 0.000 0.400 238 K N 1.665 122.072 120.400 0.012 0.000 2.172 238 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 238 K C -0.062 176.573 176.600 0.060 0.000 1.013 238 K CA -0.598 55.711 56.287 0.037 0.000 0.913 238 K CB 1.508 34.031 32.500 0.039 0.000 1.055 238 K HN 0.208 nan 8.250 nan 0.000 0.461 239 S N 2.948 118.687 115.700 0.066 0.000 2.466 239 S HA 0.067 4.537 4.470 -0.000 0.000 0.286 239 S C -0.365 174.320 174.600 0.142 0.000 1.221 239 S CA -0.118 58.123 58.200 0.069 0.000 1.091 239 S CB -0.363 62.856 63.200 0.032 0.000 0.956 239 S HN 0.411 nan 8.310 nan 0.000 0.501 240 Y N 1.849 122.135 120.300 -0.023 0.000 2.686 240 Y HA 0.630 5.180 4.550 -0.000 0.000 0.330 240 Y C -0.199 175.683 175.900 -0.031 0.000 1.082 240 Y CA -1.553 56.535 58.100 -0.020 0.000 1.158 240 Y CB 1.477 39.929 38.460 -0.013 0.000 1.333 240 Y HN 0.593 nan 8.280 nan 0.000 0.519 241 E N 1.991 121.718 120.200 -0.789 0.000 2.304 241 E HA 0.505 4.855 4.350 -0.000 0.000 0.277 241 E C -1.853 174.422 176.600 -0.543 0.000 0.898 241 E CA -0.390 55.692 56.400 -0.531 0.000 0.764 241 E CB 1.364 30.801 29.700 -0.439 0.000 1.216 241 E HN 0.692 nan 8.360 nan 0.000 0.419 242 L N 3.552 124.649 121.223 -0.210 0.000 2.664 242 L HA 0.563 4.903 4.340 -0.000 0.000 0.253 242 L C -1.317 175.519 176.870 -0.057 0.000 1.293 242 L CA -1.891 52.912 54.840 -0.062 0.000 1.280 242 L CB 0.315 42.388 42.059 0.024 0.000 1.993 242 L HN 0.553 nan 8.230 nan 0.000 0.577 243 P HA -0.097 nan 4.420 nan 0.000 0.225 243 P C -0.043 177.238 177.300 -0.031 0.000 1.148 243 P CA 1.051 64.141 63.100 -0.015 0.000 0.779 243 P CB -0.079 31.627 31.700 0.010 0.000 0.780 244 D N -0.212 120.163 120.400 -0.043 0.000 2.297 244 D HA 0.193 4.833 4.640 -0.000 0.000 0.233 244 D C 1.401 177.654 176.300 -0.078 0.000 1.056 244 D CA 1.170 55.137 54.000 -0.054 0.000 0.938 244 D CB -1.056 39.709 40.800 -0.058 0.000 1.048 244 D HN 0.154 nan 8.370 nan 0.000 0.442 245 G N -0.351 108.383 108.800 -0.111 0.000 2.165 245 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.144 245 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.144 245 G C -0.319 174.499 174.900 -0.137 0.000 1.049 245 G CA -0.083 44.943 45.100 -0.125 0.000 0.741 245 G HN 0.500 nan 8.290 nan 0.000 0.493 246 Q N 0.328 120.019 119.800 -0.181 0.000 2.312 246 Q HA 0.610 4.950 4.340 -0.000 0.000 0.236 246 Q C 0.757 176.642 176.000 -0.191 0.000 0.965 246 Q CA -0.392 55.291 55.803 -0.199 0.000 0.894 246 Q CB 1.594 30.145 28.738 -0.312 0.000 1.225 246 Q HN 0.827 nan 8.270 nan 0.000 0.478 247 V N 5.336 125.163 119.914 -0.146 0.000 2.441 247 V HA 0.127 4.247 4.120 -0.000 0.000 0.279 247 V C -0.448 175.578 176.094 -0.113 0.000 0.990 247 V CA 0.334 62.571 62.300 -0.106 0.000 1.116 247 V CB -0.804 30.980 31.823 -0.065 0.000 0.977 247 V HN 0.670 nan 8.190 nan 0.000 0.470 248 I N 5.984 126.506 120.570 -0.079 0.000 2.330 248 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 248 I C 0.159 176.289 176.117 0.022 0.000 1.001 248 I CA 0.453 61.728 61.300 -0.042 0.000 1.193 248 I CB 1.540 39.527 38.000 -0.022 0.000 1.345 248 I HN 0.482 nan 8.210 nan 0.000 0.461 249 T N 8.489 123.053 114.554 0.017 0.000 2.806 249 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 249 T C -0.338 174.374 174.700 0.020 0.000 0.966 249 T CA -0.129 61.985 62.100 0.023 0.000 1.060 249 T CB 0.659 69.536 68.868 0.015 0.000 0.927 249 T HN 0.656 nan 8.240 nan 0.000 0.485 250 I N 1.498 122.064 120.570 -0.006 0.000 2.647 250 I HA 0.689 4.859 4.170 -0.000 0.000 0.295 250 I C 0.370 176.416 176.117 -0.118 0.000 1.078 250 I CA -0.260 61.008 61.300 -0.053 0.000 1.048 250 I CB 1.688 39.654 38.000 -0.057 0.000 1.239 250 I HN 0.751 nan 8.210 nan 0.000 0.421 251 G N 5.020 113.702 108.800 -0.197 0.000 2.892 251 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.184 251 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.184 251 G C 0.788 175.322 174.900 -0.610 0.000 1.238 251 G CA 0.443 45.380 45.100 -0.272 0.000 0.722 251 G HN 0.617 nan 8.290 nan 0.000 0.777 252 N N 1.133 119.531 118.700 -0.504 0.000 2.270 252 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 252 N C 1.533 176.574 175.510 -0.783 0.000 1.016 252 N CA 1.454 54.055 53.050 -0.748 0.000 0.870 252 N CB -0.072 38.324 38.487 -0.153 0.000 0.979 252 N HN 0.249 nan 8.380 nan 0.000 0.431 253 E N 1.231 121.139 120.200 -0.485 0.000 2.160 253 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 253 E C 2.049 178.403 176.600 -0.409 0.000 0.991 253 E CA 0.850 57.030 56.400 -0.367 0.000 0.810 253 E CB -0.109 29.423 29.700 -0.281 0.000 0.742 253 E HN 0.420 nan 8.360 nan 0.000 0.466 254 R N -0.113 120.063 120.500 -0.540 0.000 2.179 254 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 254 R C 2.347 178.330 176.300 -0.528 0.000 1.119 254 R CA 2.312 58.059 56.100 -0.589 0.000 0.915 254 R CB -1.001 28.805 30.300 -0.822 0.000 0.870 254 R HN 0.369 nan 8.270 nan 0.000 0.432 255 F N -0.504 119.196 119.950 -0.416 0.000 2.262 255 F HA 0.211 4.738 4.527 -0.000 0.000 0.292 255 F C 2.501 178.150 175.800 -0.251 0.000 1.081 255 F CA 0.106 57.895 58.000 -0.351 0.000 1.355 255 F CB -0.623 38.216 39.000 -0.267 0.000 1.069 255 F HN -0.181 nan 8.300 nan 0.000 0.506 256 R N 0.462 120.965 120.500 0.005 0.000 2.115 256 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 256 R C 2.323 178.569 176.300 -0.091 0.000 1.111 256 R CA 1.396 57.469 56.100 -0.044 0.000 0.976 256 R CB -0.833 29.463 30.300 -0.007 0.000 0.870 256 R HN 0.532 nan 8.270 nan 0.000 0.445 257 C N 1.093 120.285 119.300 -0.180 0.000 2.442 257 C HA 0.004 4.464 4.460 -0.000 0.000 0.279 257 C C -0.685 174.241 174.990 -0.107 0.000 1.237 257 C CA 0.742 59.644 59.018 -0.194 0.000 1.722 257 C CB -0.880 26.703 27.740 -0.262 0.000 2.056 257 C HN 0.399 nan 8.230 nan 0.000 0.469 258 P HA -0.006 nan 4.420 nan 0.000 0.245 258 P C 0.883 178.191 177.300 0.013 0.000 1.212 258 P CA 1.180 64.211 63.100 -0.115 0.000 0.774 258 P CB -0.203 31.235 31.700 -0.437 0.000 0.999 259 E N 0.544 120.720 120.200 -0.039 0.000 2.152 259 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 259 E C 1.656 178.380 176.600 0.207 0.000 0.983 259 E CA 1.511 57.906 56.400 -0.008 0.000 0.818 259 E CB -1.094 28.473 29.700 -0.222 0.000 0.758 259 E HN 0.074 nan 8.360 nan 0.000 0.467 260 T N 0.975 115.664 114.554 0.227 0.000 2.833 260 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 260 T C 1.791 176.612 174.700 0.202 0.000 1.054 260 T CA 1.068 63.328 62.100 0.267 0.000 1.135 260 T CB -0.214 68.863 68.868 0.349 0.000 0.869 260 T HN 0.140 nan 8.240 nan 0.000 0.466 261 L N -0.537 120.812 121.223 0.209 0.000 2.079 261 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 261 L C 2.162 179.098 176.870 0.110 0.000 1.081 261 L CA 1.586 56.519 54.840 0.154 0.000 0.752 261 L CB -0.488 41.685 42.059 0.190 0.000 0.896 261 L HN 0.275 nan 8.230 nan 0.000 0.433 262 F N -1.515 118.433 119.950 -0.004 0.000 2.374 262 F HA 0.016 4.543 4.527 -0.000 0.000 0.291 262 F C 1.351 177.141 175.800 -0.017 0.000 1.084 262 F CA 0.035 57.991 58.000 -0.073 0.000 1.413 262 F CB 0.377 39.247 39.000 -0.218 0.000 1.099 262 F HN 0.002 nan 8.300 nan 0.000 0.534 263 Q N 0.945 120.874 119.800 0.214 0.000 2.695 263 Q HA 0.275 4.615 4.340 -0.000 0.000 0.246 263 Q C -2.537 173.463 176.000 -0.001 0.000 0.961 263 Q CA -2.336 53.528 55.803 0.102 0.000 0.708 263 Q CB 1.411 30.181 28.738 0.053 0.000 1.282 263 Q HN -0.122 nan 8.270 nan 0.000 0.482 264 P HA 0.095 nan 4.420 nan 0.000 0.255 264 P C -0.054 177.161 177.300 -0.142 0.000 1.427 264 P CA 0.146 63.228 63.100 -0.029 0.000 0.863 264 P CB 0.372 32.068 31.700 -0.007 0.000 1.444 265 S N -0.945 114.578 115.700 -0.296 0.000 2.607 265 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 265 S C 0.989 175.294 174.600 -0.492 0.000 0.969 265 S CA 0.323 58.282 58.200 -0.401 0.000 0.927 265 S CB -0.859 62.077 63.200 -0.441 0.000 0.772 265 S HN 0.276 nan 8.310 nan 0.000 0.533 266 F N 0.381 120.244 119.950 -0.146 0.000 2.765 266 F HA 0.324 4.851 4.527 -0.000 0.000 0.302 266 F C 1.512 177.149 175.800 -0.272 0.000 1.111 266 F CA -0.047 57.853 58.000 -0.167 0.000 1.359 266 F CB -0.162 38.730 39.000 -0.180 0.000 1.097 266 F HN 0.221 nan 8.300 nan 0.000 0.577 267 I N -0.811 119.593 120.570 -0.276 0.000 2.499 267 I HA 0.264 4.434 4.170 -0.000 0.000 0.243 267 I C 1.065 177.043 176.117 -0.232 0.000 1.085 267 I CA 0.714 61.729 61.300 -0.476 0.000 1.422 267 I CB -0.158 37.495 38.000 -0.577 0.000 1.165 267 I HN 0.039 nan 8.210 nan 0.000 0.440 268 G N 1.917 110.602 108.800 -0.191 0.000 2.525 268 G HA2 0.143 4.103 3.960 -0.000 0.000 0.234 268 G HA3 0.143 4.103 3.960 -0.000 0.000 0.234 268 G C -0.973 173.853 174.900 -0.124 0.000 3.352 268 G CA -0.737 44.273 45.100 -0.150 0.000 0.863 268 G HN -0.073 nan 8.290 nan 0.000 0.529 269 M N 1.438 120.963 119.600 -0.125 0.000 2.578 269 M HA 0.577 5.056 4.480 -0.000 0.000 0.321 269 M C 1.388 177.638 176.300 -0.083 0.000 1.182 269 M CA -1.808 53.437 55.300 -0.091 0.000 0.965 269 M CB 1.575 34.131 32.600 -0.074 0.000 1.694 269 M HN 0.400 nan 8.290 nan 0.000 0.461 270 E N 0.846 121.009 120.200 -0.061 0.000 2.190 270 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 270 E C 0.520 177.093 176.600 -0.045 0.000 0.978 270 E CA 0.489 56.857 56.400 -0.053 0.000 0.839 270 E CB -0.335 29.340 29.700 -0.041 0.000 0.787 270 E HN 0.544 nan 8.360 nan 0.000 0.473 271 S N 0.382 116.059 115.700 -0.038 0.000 2.618 271 S HA 0.450 4.920 4.470 -0.000 0.000 0.254 271 S C 0.755 175.339 174.600 -0.027 0.000 1.284 271 S CA 0.087 58.269 58.200 -0.029 0.000 0.975 271 S CB 0.209 63.395 63.200 -0.024 0.000 1.022 271 S HN 0.507 nan 8.310 nan 0.000 0.571 272 A N -0.323 122.488 122.820 -0.016 0.000 2.325 272 A HA 0.540 4.860 4.320 -0.000 0.000 0.283 272 A C 0.654 178.250 177.584 0.020 0.000 1.211 272 A CA 0.396 52.431 52.037 -0.003 0.000 0.850 272 A CB -1.016 17.983 19.000 -0.002 0.000 1.122 272 A HN 1.224 nan 8.150 nan 0.000 0.515 273 G N -2.608 106.227 108.800 0.058 0.000 2.692 273 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 273 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 273 G C 0.562 175.562 174.900 0.167 0.000 1.423 273 G CA -0.058 45.124 45.100 0.136 0.000 0.843 273 G HN 0.739 nan 8.290 nan 0.000 0.486 274 I N 0.192 120.818 120.570 0.092 0.000 2.163 274 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 274 I C 2.625 178.789 176.117 0.078 0.000 1.085 274 I CA 2.266 63.530 61.300 -0.059 0.000 1.347 274 I CB -0.299 37.446 38.000 -0.425 0.000 1.044 274 I HN 0.842 nan 8.210 nan 0.000 0.408 275 H N -0.462 118.585 119.070 -0.039 0.000 2.390 275 H HA -0.256 4.300 4.556 -0.000 0.000 0.298 275 H C 2.102 177.497 175.328 0.112 0.000 1.106 275 H CA 1.386 57.477 56.048 0.073 0.000 1.297 275 H CB -0.491 29.372 29.762 0.168 0.000 1.375 275 H HN 0.494 nan 8.280 nan 0.000 0.509 276 E N 1.315 121.523 120.200 0.013 0.000 2.072 276 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 276 E C 1.921 178.593 176.600 0.120 0.000 0.985 276 E CA 1.773 58.202 56.400 0.049 0.000 0.801 276 E CB 0.051 29.717 29.700 -0.057 0.000 0.750 276 E HN 0.503 nan 8.360 nan 0.000 0.452 277 T N 0.180 114.781 114.554 0.078 0.000 2.746 277 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 277 T C 1.867 176.619 174.700 0.086 0.000 1.039 277 T CA 1.726 63.861 62.100 0.059 0.000 1.142 277 T CB -0.670 68.216 68.868 0.030 0.000 0.866 277 T HN 0.258 nan 8.240 nan 0.000 0.444 278 T N 1.115 115.734 114.554 0.109 0.000 2.721 278 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 278 T C 1.579 176.421 174.700 0.236 0.000 1.038 278 T CA 1.502 63.687 62.100 0.142 0.000 1.145 278 T CB -0.446 68.507 68.868 0.142 0.000 0.858 278 T HN 0.403 nan 8.240 nan 0.000 0.459 279 Y N 2.000 122.362 120.300 0.104 0.000 2.201 279 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 279 Y C 2.468 178.436 175.900 0.114 0.000 1.119 279 Y CA 0.542 58.730 58.100 0.148 0.000 1.127 279 Y CB -0.742 37.778 38.460 0.099 0.000 1.019 279 Y HN 0.055 nan 8.280 nan 0.000 0.514 280 N N 0.027 118.716 118.700 -0.018 0.000 2.166 280 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 280 N C 1.659 177.105 175.510 -0.107 0.000 1.019 280 N CA 1.655 54.624 53.050 -0.136 0.000 0.856 280 N CB -0.170 38.285 38.487 -0.053 0.000 0.993 280 N HN 0.369 nan 8.380 nan 0.000 0.426 281 S N 0.333 116.006 115.700 -0.044 0.000 2.474 281 S HA 0.042 4.512 4.470 -0.000 0.000 0.235 281 S C 2.009 176.558 174.600 -0.085 0.000 0.997 281 S CA 0.419 58.592 58.200 -0.044 0.000 0.949 281 S CB 0.104 63.300 63.200 -0.007 0.000 0.766 281 S HN 0.359 nan 8.310 nan 0.000 0.517 282 I N 0.712 121.210 120.570 -0.120 0.000 2.494 282 I HA -0.020 4.150 4.170 -0.000 0.000 0.250 282 I C 2.407 178.375 176.117 -0.248 0.000 1.112 282 I CA 0.681 61.828 61.300 -0.254 0.000 1.438 282 I CB -0.317 37.386 38.000 -0.495 0.000 1.111 282 I HN 0.255 nan 8.210 nan 0.000 0.431 283 M N 0.782 120.249 119.600 -0.221 0.000 2.106 283 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 283 M C 1.205 177.411 176.300 -0.157 0.000 1.068 283 M CA 1.439 56.616 55.300 -0.204 0.000 1.100 283 M CB -0.495 31.880 32.600 -0.375 0.000 1.351 283 M HN -0.060 nan 8.290 nan 0.000 0.404 284 K N 0.811 121.120 120.400 -0.151 0.000 2.518 284 K HA 0.162 4.482 4.320 -0.000 0.000 0.244 284 K C -1.360 175.151 176.600 -0.148 0.000 1.232 284 K CA -0.178 56.026 56.287 -0.139 0.000 1.189 284 K CB -0.472 31.962 32.500 -0.111 0.000 1.737 284 K HN 0.304 nan 8.250 nan 0.000 0.333 285 C N 1.293 120.496 119.300 -0.161 0.000 3.284 285 C HA 0.354 4.814 4.460 -0.000 0.000 0.338 285 C C -1.098 173.806 174.990 -0.144 0.000 1.237 285 C CA -1.101 57.827 59.018 -0.151 0.000 1.276 285 C CB 1.209 28.887 27.740 -0.104 0.000 1.601 285 C HN 0.759 nan 8.230 nan 0.000 0.494 286 D N 1.399 121.727 120.400 -0.120 0.000 2.419 286 D HA 0.023 4.663 4.640 -0.000 0.000 0.236 286 D C 0.952 177.197 176.300 -0.091 0.000 1.165 286 D CA 0.411 54.348 54.000 -0.106 0.000 0.882 286 D CB 0.760 41.513 40.800 -0.079 0.000 1.201 286 D HN 0.646 nan 8.370 nan 0.000 0.443 287 I N 1.250 121.776 120.570 -0.073 0.000 2.761 287 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 287 I C 0.832 176.932 176.117 -0.029 0.000 1.198 287 I CA 0.945 62.219 61.300 -0.044 0.000 1.482 287 I CB 0.234 38.214 38.000 -0.034 0.000 1.100 287 I HN 0.259 nan 8.210 nan 0.000 0.445 288 D N 0.923 121.294 120.400 -0.049 0.000 2.360 288 D HA 0.071 4.711 4.640 -0.000 0.000 0.210 288 D C 1.644 177.912 176.300 -0.053 0.000 1.047 288 D CA 0.772 54.747 54.000 -0.042 0.000 0.854 288 D CB 0.431 41.194 40.800 -0.061 0.000 0.936 288 D HN 0.593 nan 8.370 nan 0.000 0.514 289 I N -2.710 117.814 120.570 -0.077 0.000 4.227 289 I HA 0.222 4.392 4.170 -0.000 0.000 0.334 289 I C 2.048 178.143 176.117 -0.036 0.000 1.341 289 I CA -0.452 60.813 61.300 -0.058 0.000 1.123 289 I CB 0.240 38.151 38.000 -0.149 0.000 1.097 289 I HN -0.337 nan 8.210 nan 0.000 0.399 290 R N 2.421 122.876 120.500 -0.075 0.000 2.096 290 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 290 R C 1.849 178.114 176.300 -0.059 0.000 1.139 290 R CA 1.741 57.731 56.100 -0.183 0.000 0.952 290 R CB -0.457 29.785 30.300 -0.096 0.000 0.854 290 R HN 0.394 nan 8.270 nan 0.000 0.436 291 K N 0.896 121.370 120.400 0.123 0.000 2.031 291 K HA -0.251 4.069 4.320 -0.000 0.000 0.228 291 K C 1.479 178.178 176.600 0.165 0.000 1.050 291 K CA 2.008 58.399 56.287 0.173 0.000 0.980 291 K CB -0.851 31.717 32.500 0.115 0.000 0.738 291 K HN 0.366 nan 8.250 nan 0.000 0.451 292 D N 0.460 120.944 120.400 0.140 0.000 2.289 292 D HA 0.033 4.673 4.640 -0.000 0.000 0.207 292 D C 2.190 178.564 176.300 0.124 0.000 0.966 292 D CA 0.495 54.592 54.000 0.162 0.000 0.868 292 D CB 0.099 41.071 40.800 0.287 0.000 0.943 292 D HN 0.183 nan 8.370 nan 0.000 0.514 293 L N -0.250 121.008 121.223 0.057 0.000 2.102 293 L HA -0.120 4.220 4.340 -0.000 0.000 0.202 293 L C 2.338 179.208 176.870 -0.001 0.000 1.076 293 L CA 0.638 55.469 54.840 -0.015 0.000 0.761 293 L CB -0.447 41.547 42.059 -0.108 0.000 0.921 293 L HN -0.047 nan 8.230 nan 0.000 0.444 294 Y N 0.615 120.968 120.300 0.090 0.000 2.097 294 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 294 Y C 2.337 178.281 175.900 0.074 0.000 1.152 294 Y CA 0.984 59.139 58.100 0.092 0.000 1.136 294 Y CB -0.790 37.728 38.460 0.098 0.000 0.975 294 Y HN 0.092 nan 8.280 nan 0.000 0.498 295 A N -0.213 122.753 122.820 0.245 0.000 2.416 295 A HA 0.141 4.461 4.320 -0.000 0.000 0.252 295 A C 0.449 178.094 177.584 0.102 0.000 1.353 295 A CA 0.183 52.309 52.037 0.150 0.000 0.996 295 A CB -0.858 18.216 19.000 0.123 0.000 0.961 295 A HN 0.381 nan 8.150 nan 0.000 0.523 296 N N 0.668 119.427 118.700 0.098 0.000 2.622 296 N HA 0.060 4.800 4.740 -0.000 0.000 0.293 296 N C -1.250 174.295 175.510 0.060 0.000 1.788 296 N CA -0.189 52.897 53.050 0.059 0.000 0.860 296 N CB 0.278 38.785 38.487 0.033 0.000 1.388 296 N HN 0.440 nan 8.380 nan 0.000 0.496 297 N N 1.154 119.903 118.700 0.081 0.000 2.475 297 N HA 0.178 4.918 4.740 -0.000 0.000 0.267 297 N C 0.070 175.615 175.510 0.058 0.000 1.169 297 N CA 0.307 53.404 53.050 0.078 0.000 0.947 297 N CB 1.532 40.082 38.487 0.104 0.000 1.061 297 N HN 0.025 nan 8.380 nan 0.000 0.466 298 V N 0.059 120.000 119.914 0.044 0.000 3.141 298 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 298 V C -0.385 175.729 176.094 0.033 0.000 1.157 298 V CA -1.053 61.267 62.300 0.033 0.000 1.041 298 V CB 2.348 34.180 31.823 0.015 0.000 1.071 298 V HN 0.477 nan 8.190 nan 0.000 0.441 299 M N 1.388 121.005 119.600 0.029 0.000 2.593 299 M HA 0.796 5.276 4.480 -0.000 0.000 0.290 299 M C -0.560 175.749 176.300 0.015 0.000 1.244 299 M CA -0.406 54.912 55.300 0.030 0.000 0.857 299 M CB 2.389 35.016 32.600 0.045 0.000 1.738 299 M HN 0.914 nan 8.290 nan 0.000 0.461 300 S N -0.339 115.368 115.700 0.011 0.000 2.625 300 S HA 0.942 5.412 4.470 -0.000 0.000 0.271 300 S C -0.782 173.814 174.600 -0.006 0.000 1.161 300 S CA 0.386 58.587 58.200 0.001 0.000 0.820 300 S CB 2.020 65.220 63.200 -0.000 0.000 1.137 300 S HN 1.403 nan 8.310 nan 0.000 0.470 301 G N 0.516 109.300 108.800 -0.027 0.000 2.655 301 G HA2 0.193 4.153 3.960 -0.000 0.000 0.680 301 G HA3 0.193 4.153 3.960 -0.000 0.000 0.680 301 G C 0.663 175.499 174.900 -0.107 0.000 1.302 301 G CA 0.082 45.154 45.100 -0.047 0.000 0.872 301 G HN 1.531 nan 8.290 nan 0.000 0.540 302 G N -1.172 107.550 108.800 -0.129 0.000 2.454 302 G HA2 0.112 4.072 3.960 -0.000 0.000 0.214 302 G HA3 0.112 4.072 3.960 -0.000 0.000 0.214 302 G C 1.936 176.715 174.900 -0.201 0.000 1.217 302 G CA 2.441 47.431 45.100 -0.182 0.000 0.799 302 G HN 1.462 nan 8.290 nan 0.000 0.538 303 T N 1.581 116.040 114.554 -0.158 0.000 2.721 303 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 303 T C 2.704 177.292 174.700 -0.187 0.000 1.038 303 T CA 2.365 64.359 62.100 -0.176 0.000 1.145 303 T CB -0.853 68.012 68.868 -0.005 0.000 0.858 303 T HN 0.602 nan 8.240 nan 0.000 0.459 304 T N 0.715 115.231 114.554 -0.062 0.000 2.946 304 T HA -0.022 4.327 4.350 -0.000 0.000 0.271 304 T C 1.766 176.459 174.700 -0.011 0.000 1.104 304 T CA 0.703 62.817 62.100 0.024 0.000 1.114 304 T CB -0.525 68.358 68.868 0.026 0.000 0.867 304 T HN 0.257 nan 8.240 nan 0.000 0.513 305 M N 0.500 120.006 119.600 -0.156 0.000 2.706 305 M HA 0.095 4.575 4.480 -0.000 0.000 0.251 305 M C -0.182 176.057 176.300 -0.101 0.000 1.070 305 M CA 0.388 55.602 55.300 -0.143 0.000 1.073 305 M CB -0.721 31.757 32.600 -0.203 0.000 1.449 305 M HN 0.357 nan 8.290 nan 0.000 0.531 306 Y N 1.782 122.099 120.300 0.029 0.000 2.683 306 Y HA -0.016 4.534 4.550 -0.000 0.000 0.340 306 Y C -1.472 174.460 175.900 0.054 0.000 1.245 306 Y CA -1.591 56.533 58.100 0.040 0.000 1.485 306 Y CB -0.521 37.972 38.460 0.054 0.000 1.328 306 Y HN 0.161 nan 8.280 nan 0.000 0.603 307 P HA 0.092 nan 4.420 nan 0.000 0.272 307 P C 0.785 178.204 177.300 0.197 0.000 1.230 307 P CA 0.648 63.859 63.100 0.185 0.000 0.788 307 P CB 0.954 32.755 31.700 0.168 0.000 0.949 308 G N 1.396 110.271 108.800 0.125 0.000 2.302 308 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 308 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 308 G C 0.913 175.845 174.900 0.052 0.000 0.995 308 G CA 0.395 45.549 45.100 0.091 0.000 0.622 308 G HN 0.553 nan 8.290 nan 0.000 0.538 309 I N 0.939 121.568 120.570 0.098 0.000 2.500 309 I HA 0.208 4.378 4.170 -0.000 0.000 0.252 309 I C 2.949 179.133 176.117 0.111 0.000 1.142 309 I CA 1.738 63.101 61.300 0.104 0.000 1.451 309 I CB -0.222 37.924 38.000 0.242 0.000 1.093 309 I HN 0.339 nan 8.210 nan 0.000 0.430 310 A N 0.631 123.510 122.820 0.099 0.000 1.908 310 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 310 A C 1.761 179.378 177.584 0.054 0.000 1.181 310 A CA 2.427 54.514 52.037 0.082 0.000 0.627 310 A CB -0.933 18.106 19.000 0.064 0.000 0.818 310 A HN 0.494 nan 8.150 nan 0.000 0.445 311 D N -1.023 119.393 120.400 0.027 0.000 2.123 311 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 311 D C 2.098 178.387 176.300 -0.018 0.000 0.992 311 D CA 1.597 55.597 54.000 0.000 0.000 0.833 311 D CB -0.152 40.640 40.800 -0.014 0.000 0.954 311 D HN 0.359 nan 8.370 nan 0.000 0.455 312 R N -0.066 120.401 120.500 -0.055 0.000 2.081 312 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 312 R C 1.959 178.278 176.300 0.031 0.000 1.131 312 R CA 1.142 57.169 56.100 -0.122 0.000 0.960 312 R CB -0.123 29.913 30.300 -0.439 0.000 0.856 312 R HN 0.108 nan 8.270 nan 0.000 0.436 313 M N -0.028 119.647 119.600 0.125 0.000 2.067 313 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 313 M C 2.180 178.540 176.300 0.100 0.000 1.069 313 M CA 1.696 57.096 55.300 0.168 0.000 1.117 313 M CB -1.318 31.383 32.600 0.168 0.000 1.334 313 M HN 0.141 nan 8.290 nan 0.000 0.407 314 Q N 1.195 121.033 119.800 0.063 0.000 2.061 314 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 314 Q C 1.995 178.008 176.000 0.022 0.000 0.984 314 Q CA 2.117 57.943 55.803 0.038 0.000 0.846 314 Q CB -0.430 28.323 28.738 0.025 0.000 0.902 314 Q HN 0.501 nan 8.270 nan 0.000 0.421 315 K N -0.043 120.365 120.400 0.014 0.000 1.965 315 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 315 K C 1.605 178.215 176.600 0.016 0.000 1.048 315 K CA 1.987 58.275 56.287 0.002 0.000 0.960 315 K CB -0.232 32.257 32.500 -0.019 0.000 0.732 315 K HN 0.355 nan 8.250 nan 0.000 0.444 316 E N -0.173 120.055 120.200 0.047 0.000 2.472 316 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 316 E C 1.789 178.465 176.600 0.127 0.000 1.033 316 E CA -0.282 56.176 56.400 0.097 0.000 0.886 316 E CB 0.336 30.116 29.700 0.133 0.000 0.944 316 E HN 0.276 nan 8.360 nan 0.000 0.492 317 I N 1.172 121.802 120.570 0.099 0.000 2.163 317 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 317 I C 2.227 178.275 176.117 -0.116 0.000 1.081 317 I CA 1.556 62.874 61.300 0.030 0.000 1.353 317 I CB -1.339 36.709 38.000 0.080 0.000 1.054 317 I HN 0.041 nan 8.210 nan 0.000 0.407 318 T N 1.347 115.855 114.554 -0.077 0.000 2.849 318 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 318 T C 1.932 176.558 174.700 -0.122 0.000 1.066 318 T CA 1.336 63.370 62.100 -0.110 0.000 1.130 318 T CB -0.356 68.477 68.868 -0.058 0.000 0.864 318 T HN 0.448 nan 8.240 nan 0.000 0.481 319 A N 0.891 123.664 122.820 -0.079 0.000 2.015 319 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 319 A C 2.217 179.731 177.584 -0.116 0.000 1.163 319 A CA 0.899 52.898 52.037 -0.062 0.000 0.646 319 A CB -0.594 18.410 19.000 0.007 0.000 0.806 319 A HN 0.504 nan 8.150 nan 0.000 0.448 320 L N -1.164 119.918 121.223 -0.236 0.000 2.162 320 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 320 L C 1.723 178.391 176.870 -0.337 0.000 1.086 320 L CA 0.412 55.057 54.840 -0.325 0.000 0.778 320 L CB -0.498 41.205 42.059 -0.593 0.000 0.928 320 L HN 0.408 nan 8.230 nan 0.000 0.446 321 A N 0.031 122.589 122.820 -0.437 0.000 2.242 321 A HA 0.545 4.865 4.320 -0.000 0.000 0.304 321 A C -2.001 175.512 177.584 -0.119 0.000 1.100 321 A CA -1.116 50.728 52.037 -0.323 0.000 0.860 321 A CB -0.505 18.214 19.000 -0.469 0.000 1.168 321 A HN -0.013 nan 8.150 nan 0.000 0.503 322 P HA 0.116 nan 4.420 nan 0.000 0.274 322 P C 0.838 178.110 177.300 -0.046 0.000 1.260 322 P CA 0.380 63.465 63.100 -0.025 0.000 0.793 322 P CB 0.562 32.264 31.700 0.004 0.000 1.048 323 S N -0.936 114.748 115.700 -0.027 0.000 2.387 323 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 323 S C 1.754 176.340 174.600 -0.025 0.000 1.026 323 S CA 1.687 59.872 58.200 -0.026 0.000 0.972 323 S CB -1.759 61.432 63.200 -0.015 0.000 0.814 323 S HN 0.679 nan 8.310 nan 0.000 0.477 324 T N 0.262 114.806 114.554 -0.017 0.000 2.588 324 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 324 T C 0.963 175.655 174.700 -0.013 0.000 1.069 324 T CA 0.797 62.892 62.100 -0.008 0.000 1.172 324 T CB -0.681 68.190 68.868 0.005 0.000 0.863 324 T HN 0.356 nan 8.240 nan 0.000 0.408 325 M N 1.491 121.074 119.600 -0.029 0.000 2.198 325 M HA 0.394 4.874 4.480 -0.000 0.000 0.315 325 M C -0.266 175.991 176.300 -0.072 0.000 1.134 325 M CA -0.081 55.195 55.300 -0.039 0.000 1.171 325 M CB 0.232 32.785 32.600 -0.078 0.000 1.413 325 M HN 0.060 nan 8.290 nan 0.000 0.467 326 K N 2.375 122.753 120.400 -0.038 0.000 2.422 326 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 326 K C -1.457 175.149 176.600 0.010 0.000 0.933 326 K CA -0.667 55.605 56.287 -0.025 0.000 0.798 326 K CB 1.595 34.102 32.500 0.011 0.000 1.238 326 K HN 0.558 nan 8.250 nan 0.000 0.428 327 I N 2.101 122.671 120.570 0.001 0.000 2.488 327 I HA 0.348 4.518 4.170 -0.000 0.000 0.299 327 I C 0.255 176.408 176.117 0.060 0.000 0.984 327 I CA -0.481 60.851 61.300 0.053 0.000 1.250 327 I CB 1.129 39.140 38.000 0.019 0.000 1.389 327 I HN 0.441 nan 8.210 nan 0.000 0.488 328 K N 6.796 127.243 120.400 0.080 0.000 2.664 328 K HA 0.396 4.716 4.320 -0.000 0.000 0.234 328 K C -1.253 175.387 176.600 0.065 0.000 0.980 328 K CA -0.476 55.848 56.287 0.061 0.000 0.996 328 K CB 0.929 33.463 32.500 0.057 0.000 1.190 328 K HN 0.419 nan 8.250 nan 0.000 0.479 329 I N 4.639 125.245 120.570 0.060 0.000 2.474 329 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 329 I C 0.384 176.532 176.117 0.051 0.000 1.048 329 I CA -0.642 60.696 61.300 0.064 0.000 1.383 329 I CB 0.403 38.444 38.000 0.069 0.000 1.412 329 I HN 0.484 nan 8.210 nan 0.000 0.531 330 I N 3.973 124.573 120.570 0.049 0.000 2.437 330 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 330 I C 1.184 177.325 176.117 0.039 0.000 0.984 330 I CA -0.014 61.309 61.300 0.038 0.000 1.214 330 I CB 1.935 39.954 38.000 0.032 0.000 1.365 330 I HN 0.730 nan 8.210 nan 0.000 0.469 331 A N 6.456 129.296 122.820 0.034 0.000 2.021 331 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 331 A C -1.334 176.270 177.584 0.033 0.000 1.163 331 A CA 0.396 52.453 52.037 0.035 0.000 0.676 331 A CB -1.319 17.698 19.000 0.029 0.000 0.818 331 A HN 0.612 nan 8.150 nan 0.000 0.453 332 P HA 0.128 nan 4.420 nan 0.000 0.259 332 P C -2.532 174.781 177.300 0.022 0.000 1.211 332 P CA -0.788 62.327 63.100 0.024 0.000 0.810 332 P CB 0.375 32.088 31.700 0.022 0.000 0.815 333 P HA -0.012 nan 4.420 nan 0.000 0.261 333 P C 0.555 177.864 177.300 0.014 0.000 1.650 333 P CA 0.361 63.469 63.100 0.014 0.000 0.846 333 P CB -0.187 31.523 31.700 0.016 0.000 1.758 334 E N 0.230 120.442 120.200 0.021 0.000 2.413 334 E HA -0.056 4.294 4.350 -0.000 0.000 0.203 334 E C 1.734 178.354 176.600 0.033 0.000 0.957 334 E CA -0.105 56.318 56.400 0.038 0.000 0.950 334 E CB -0.444 29.285 29.700 0.049 0.000 0.957 334 E HN 0.145 nan 8.360 nan 0.000 0.497 335 R N 1.422 121.924 120.500 0.004 0.000 2.343 335 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 335 R C 1.513 177.780 176.300 -0.055 0.000 1.023 335 R CA 0.443 56.542 56.100 -0.002 0.000 1.084 335 R CB -0.219 30.079 30.300 -0.003 0.000 0.956 335 R HN 0.081 nan 8.270 nan 0.000 0.478 336 K N 0.592 120.902 120.400 -0.150 0.000 2.147 336 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 336 K C 0.186 176.511 176.600 -0.459 0.000 1.049 336 K CA 1.399 57.452 56.287 -0.390 0.000 0.936 336 K CB 0.061 32.187 32.500 -0.623 0.000 0.722 336 K HN 0.375 nan 8.250 nan 0.000 0.446 337 Y N -0.628 119.708 120.300 0.059 0.000 2.612 337 Y HA 0.176 4.726 4.550 -0.000 0.000 0.250 337 Y C 1.692 177.666 175.900 0.123 0.000 1.175 337 Y CA -0.310 57.861 58.100 0.118 0.000 1.205 337 Y CB 0.533 39.095 38.460 0.170 0.000 1.201 337 Y HN 0.016 nan 8.280 nan 0.000 0.532 338 S N -0.530 115.270 115.700 0.167 0.000 2.402 338 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 338 S C 1.986 176.628 174.600 0.071 0.000 1.030 338 S CA 1.615 59.874 58.200 0.099 0.000 1.003 338 S CB -0.837 62.390 63.200 0.046 0.000 0.813 338 S HN 0.301 nan 8.310 nan 0.000 0.477 339 V N 0.214 120.182 119.914 0.089 0.000 2.244 339 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 339 V C 2.061 178.190 176.094 0.058 0.000 1.042 339 V CA 1.724 64.061 62.300 0.063 0.000 1.006 339 V CB -0.977 30.895 31.823 0.083 0.000 0.641 339 V HN 0.661 nan 8.190 nan 0.000 0.446 340 W N 0.613 121.953 121.300 0.066 0.000 2.335 340 W HA -0.203 4.457 4.660 -0.000 0.000 0.311 340 W C 2.266 178.803 176.519 0.030 0.000 1.213 340 W CA 1.988 59.367 57.345 0.055 0.000 1.274 340 W CB -0.368 29.136 29.460 0.074 0.000 1.148 340 W HN 0.153 nan 8.180 nan 0.000 0.498 341 I N 0.468 121.023 120.570 -0.025 0.000 2.091 341 I HA -0.396 3.774 4.170 -0.000 0.000 0.240 341 I C 2.601 178.568 176.117 -0.251 0.000 1.046 341 I CA 2.034 63.253 61.300 -0.134 0.000 1.306 341 I CB -1.387 36.645 38.000 0.052 0.000 1.018 341 I HN 0.217 nan 8.210 nan 0.000 0.404 342 G N -0.044 108.663 108.800 -0.155 0.000 2.446 342 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 342 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 342 G C 1.649 176.418 174.900 -0.218 0.000 1.168 342 G CA 0.930 45.945 45.100 -0.141 0.000 0.771 342 G HN 0.549 nan 8.290 nan 0.000 0.551 343 G N 0.037 108.678 108.800 -0.265 0.000 2.408 343 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 343 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 343 G C 2.072 176.756 174.900 -0.359 0.000 1.150 343 G CA 1.426 46.364 45.100 -0.270 0.000 0.776 343 G HN 0.451 nan 8.290 nan 0.000 0.542 344 S N 0.003 115.363 115.700 -0.567 0.000 2.348 344 S HA -0.072 4.398 4.470 -0.000 0.000 0.221 344 S C 2.371 176.783 174.600 -0.313 0.000 1.033 344 S CA 0.828 58.703 58.200 -0.540 0.000 1.010 344 S CB -0.180 62.498 63.200 -0.870 0.000 0.891 344 S HN 0.200 nan 8.310 nan 0.000 0.442 345 I N 1.176 121.572 120.570 -0.290 0.000 2.226 345 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 345 I C 2.280 178.233 176.117 -0.273 0.000 1.100 345 I CA 1.135 62.302 61.300 -0.222 0.000 1.374 345 I CB -1.275 36.617 38.000 -0.180 0.000 1.057 345 I HN 0.324 nan 8.210 nan 0.000 0.413 346 L N 1.086 122.093 121.223 -0.360 0.000 2.240 346 L HA 0.048 4.388 4.340 -0.000 0.000 0.211 346 L C 2.559 178.966 176.870 -0.772 0.000 1.106 346 L CA 1.436 55.922 54.840 -0.591 0.000 0.793 346 L CB -0.612 41.056 42.059 -0.652 0.000 0.927 346 L HN 0.147 nan 8.230 nan 0.000 0.446 347 A N -0.973 121.589 122.820 -0.429 0.000 1.892 347 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 347 A C 2.361 179.881 177.584 -0.106 0.000 1.188 347 A CA 2.222 54.160 52.037 -0.165 0.000 0.631 347 A CB -1.111 17.872 19.000 -0.030 0.000 0.822 347 A HN 0.510 nan 8.150 nan 0.000 0.447 348 S N -0.571 115.055 115.700 -0.123 0.000 2.423 348 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 348 S C 0.741 175.294 174.600 -0.079 0.000 1.028 348 S CA 0.776 58.931 58.200 -0.075 0.000 1.000 348 S CB -0.583 62.562 63.200 -0.091 0.000 0.797 348 S HN 0.431 nan 8.310 nan 0.000 0.487 349 L N 0.377 121.515 121.223 -0.142 0.000 2.399 349 L HA 0.261 4.600 4.340 -0.000 0.000 0.266 349 L C 1.604 178.434 176.870 -0.067 0.000 1.114 349 L CA -0.238 54.528 54.840 -0.124 0.000 0.804 349 L CB 0.929 42.866 42.059 -0.203 0.000 1.146 349 L HN -0.013 nan 8.230 nan 0.000 0.451 350 S N 0.237 115.906 115.700 -0.052 0.000 2.355 350 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 350 S C 1.763 176.340 174.600 -0.038 0.000 1.031 350 S CA 1.969 60.150 58.200 -0.032 0.000 0.993 350 S CB -0.045 63.141 63.200 -0.024 0.000 0.859 350 S HN 0.873 nan 8.310 nan 0.000 0.453 351 T N 1.351 115.886 114.554 -0.032 0.000 2.620 351 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 351 T C 1.391 176.051 174.700 -0.066 0.000 1.044 351 T CA 1.940 64.029 62.100 -0.018 0.000 1.161 351 T CB -0.820 68.055 68.868 0.012 0.000 0.862 351 T HN 0.497 nan 8.240 nan 0.000 0.438 352 F N 1.490 121.227 119.950 -0.356 0.000 2.161 352 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 352 F C 2.781 178.112 175.800 -0.782 0.000 1.089 352 F CA 0.811 58.437 58.000 -0.623 0.000 1.282 352 F CB -0.093 38.537 39.000 -0.616 0.000 1.010 352 F HN 0.075 nan 8.300 nan 0.000 0.485 353 Q N -0.185 119.364 119.800 -0.418 0.000 2.291 353 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 353 Q C 1.980 177.862 176.000 -0.196 0.000 0.976 353 Q CA 0.954 56.529 55.803 -0.381 0.000 0.875 353 Q CB -0.455 28.270 28.738 -0.022 0.000 0.927 353 Q HN 0.482 nan 8.270 nan 0.000 0.450 354 Q N -0.238 119.449 119.800 -0.188 0.000 2.302 354 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 354 Q C 1.761 177.696 176.000 -0.108 0.000 0.936 354 Q CA 0.412 56.173 55.803 -0.070 0.000 0.886 354 Q CB 0.192 28.912 28.738 -0.030 0.000 0.986 354 Q HN 0.432 nan 8.270 nan 0.000 0.487 355 M N -0.984 118.412 119.600 -0.340 0.000 2.557 355 M HA -0.070 4.410 4.480 -0.000 0.000 0.259 355 M C 0.031 176.244 176.300 -0.145 0.000 1.086 355 M CA 0.314 55.393 55.300 -0.369 0.000 1.096 355 M CB -0.168 31.909 32.600 -0.872 0.000 1.424 355 M HN 0.057 nan 8.290 nan 0.000 0.488 356 W N 1.366 122.543 121.300 -0.205 0.000 2.209 356 W HA 0.102 4.762 4.660 -0.000 0.000 0.344 356 W C 0.298 176.843 176.519 0.042 0.000 1.285 356 W CA -0.898 56.414 57.345 -0.056 0.000 1.267 356 W CB 0.207 29.629 29.460 -0.064 0.000 1.167 356 W HN 0.004 nan 8.180 nan 0.000 0.574 357 I N 2.582 123.381 120.570 0.382 0.000 2.692 357 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 357 I C 0.676 176.929 176.117 0.227 0.000 1.159 357 I CA 0.686 62.152 61.300 0.275 0.000 1.423 357 I CB 0.360 38.530 38.000 0.283 0.000 1.380 357 I HN 0.294 nan 8.210 nan 0.000 0.580 358 T N 6.061 120.725 114.554 0.183 0.000 2.902 358 T HA 0.140 4.490 4.350 -0.000 0.000 0.283 358 T C 1.028 175.805 174.700 0.129 0.000 1.009 358 T CA -0.781 61.391 62.100 0.120 0.000 1.051 358 T CB 1.922 70.833 68.868 0.072 0.000 0.999 358 T HN 0.520 nan 8.240 nan 0.000 0.474 359 K N 1.279 121.707 120.400 0.048 0.000 2.209 359 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 359 K C 2.101 178.616 176.600 -0.141 0.000 1.048 359 K CA 1.215 57.365 56.287 -0.228 0.000 0.940 359 K CB -0.049 32.256 32.500 -0.325 0.000 0.729 359 K HN 0.553 nan 8.250 nan 0.000 0.451 360 Q N 1.700 121.470 119.800 -0.050 0.000 2.133 360 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 360 Q C 1.564 177.566 176.000 0.004 0.000 0.991 360 Q CA 2.558 58.348 55.803 -0.022 0.000 0.867 360 Q CB -0.163 28.573 28.738 -0.004 0.000 0.911 360 Q HN 0.592 nan 8.270 nan 0.000 0.417 361 E N -1.883 118.345 120.200 0.047 0.000 2.371 361 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 361 E C 1.682 178.337 176.600 0.091 0.000 1.012 361 E CA 0.520 56.960 56.400 0.067 0.000 0.860 361 E CB -0.581 29.174 29.700 0.092 0.000 0.811 361 E HN 0.498 nan 8.360 nan 0.000 0.502 362 Y N 2.851 123.118 120.300 -0.055 0.000 2.114 362 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 362 Y C 1.712 177.544 175.900 -0.113 0.000 1.143 362 Y CA 2.160 60.203 58.100 -0.094 0.000 1.135 362 Y CB -0.203 38.000 38.460 -0.428 0.000 0.980 362 Y HN -0.047 nan 8.280 nan 0.000 0.499 363 D N -0.063 120.274 120.400 -0.104 0.000 2.149 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 363 D C 2.013 178.225 176.300 -0.147 0.000 0.990 363 D CA 1.640 55.548 54.000 -0.153 0.000 0.839 363 D CB -0.213 40.543 40.800 -0.074 0.000 0.948 363 D HN 0.446 nan 8.370 nan 0.000 0.460 364 E N 0.724 120.869 120.200 -0.093 0.000 2.015 364 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 364 E C 1.919 178.467 176.600 -0.087 0.000 0.991 364 E CA 1.486 57.844 56.400 -0.070 0.000 0.802 364 E CB -0.271 29.411 29.700 -0.030 0.000 0.759 364 E HN 0.137 nan 8.360 nan 0.000 0.447 365 A N -0.371 122.400 122.820 -0.082 0.000 1.874 365 A HA 0.397 4.717 4.320 -0.000 0.000 0.214 365 A C 1.348 178.852 177.584 -0.132 0.000 1.189 365 A CA 1.444 53.438 52.037 -0.070 0.000 0.615 365 A CB -0.839 18.158 19.000 -0.005 0.000 0.830 365 A HN 0.552 nan 8.150 nan 0.000 0.443 366 G N -1.848 106.790 108.800 -0.269 0.000 2.566 366 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.599 366 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.599 366 G C -2.376 172.398 174.900 -0.211 0.000 1.292 366 G CA -0.171 44.722 45.100 -0.345 0.000 0.922 366 G HN 0.253 nan 8.290 nan 0.000 0.514 367 P HA 0.095 nan 4.420 nan 0.000 0.253 367 P C 1.399 178.826 177.300 0.213 0.000 1.281 367 P CA 1.363 64.606 63.100 0.239 0.000 0.792 367 P CB -0.083 31.783 31.700 0.277 0.000 1.193 368 S N -1.188 114.580 115.700 0.112 0.000 2.522 368 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 368 S C 1.797 176.519 174.600 0.205 0.000 0.986 368 S CA -0.032 58.231 58.200 0.104 0.000 0.929 368 S CB -1.211 61.921 63.200 -0.114 0.000 0.769 368 S HN -0.058 nan 8.310 nan 0.000 0.529 369 I N 2.237 122.914 120.570 0.179 0.000 2.182 369 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 369 I C 2.325 178.564 176.117 0.203 0.000 1.073 369 I CA 1.042 62.456 61.300 0.190 0.000 1.335 369 I CB -0.769 37.374 38.000 0.238 0.000 1.031 369 I HN 0.281 nan 8.210 nan 0.000 0.420 370 V N 0.931 120.973 119.914 0.213 0.000 2.407 370 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 370 V C 2.505 178.653 176.094 0.091 0.000 1.055 370 V CA 2.302 64.668 62.300 0.109 0.000 1.049 370 V CB -0.799 31.053 31.823 0.050 0.000 0.662 370 V HN 0.563 nan 8.190 nan 0.000 0.455 371 H N -0.178 118.924 119.070 0.052 0.000 2.353 371 H HA -0.217 4.339 4.556 -0.000 0.000 0.298 371 H C 2.353 177.708 175.328 0.045 0.000 1.103 371 H CA 2.050 58.124 56.048 0.043 0.000 1.293 371 H CB 0.049 29.837 29.762 0.043 0.000 1.372 371 H HN 0.298 nan 8.280 nan 0.000 0.501 372 R N 1.323 121.931 120.500 0.180 0.000 2.299 372 R HA -0.031 4.309 4.340 -0.000 0.000 0.197 372 R C 1.725 178.103 176.300 0.130 0.000 0.971 372 R CA 0.666 56.844 56.100 0.130 0.000 1.030 372 R CB 0.196 30.563 30.300 0.112 0.000 0.932 372 R HN 0.065 nan 8.270 nan 0.000 0.477 373 K N -0.757 119.712 120.400 0.115 0.000 2.312 373 K HA 0.268 4.588 4.320 -0.000 0.000 0.230 373 K C -0.396 176.285 176.600 0.134 0.000 1.048 373 K CA 0.741 57.101 56.287 0.121 0.000 0.938 373 K CB -0.312 32.232 32.500 0.073 0.000 1.139 373 K HN 0.073 nan 8.250 nan 0.000 0.461 374 C N 2.929 122.183 119.300 -0.077 0.000 2.637 374 C HA 0.386 4.846 4.460 -0.000 0.000 0.418 374 C C 0.251 175.282 174.990 0.069 0.000 1.319 374 C CA -1.170 57.657 59.018 -0.318 0.000 1.949 374 C CB -1.223 25.912 27.740 -1.009 0.000 2.639 374 C HN 0.252 nan 8.230 nan 0.000 0.594 375 F N 0.000 119.997 119.950 0.079 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.073 58.000 0.122 0.000 1.383 375 F CB 0.000 39.112 39.000 0.187 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574