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 2qb5_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHMQ TFLKGKRVGY WLSEKKIKKL NFQAFAELCR KRGMEVVQLN DATA SEQUENCE LSRPIEEQGP LDVIIHKLTD VILEADQNDS QSLELVHRFQ EYIDAHPETI DATA SEQUENCE VLDPLPAIRT LLDRSKSYEL IRKIEAYMED DRICSPPFME LTSLCGDDTM DATA SEQUENCE RLLEKNGLTF PFICKTRVAH GTNSHEMAIV FNQEGLNAXQ PPCVVQNFIN DATA SEQUENCE HNAVLYKVFV VGESYTVVQR PSLKNFXXXX SDRESIFFNS HNVSKPESSS DATA SEQUENCE VLTELDKIEG VFERPSDEVI RELSRALRQA LGVSLFGIDI IINNQTGQHA DATA SEQUENCE VIDINAFPGY EGVSEFFTDL LNHIATVLQG QSTAMAATGD VAL 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.397 176.600 -0.339 0.000 0.988 -7 K CA 0.000 56.088 56.287 -0.332 0.000 0.838 -7 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 -6 I N 2.268 122.641 120.570 -0.328 0.000 2.312 -6 I HA 0.148 4.319 4.170 0.001 0.000 0.291 -6 I C 0.431 176.272 176.117 -0.460 0.000 1.031 -6 I CA -0.155 60.992 61.300 -0.255 0.000 1.293 -6 I CB 0.729 38.652 38.000 -0.129 0.000 1.403 -6 I HN 0.254 nan 8.210 nan 0.000 0.484 -5 H N 2.833 121.765 119.070 -0.230 0.000 2.740 -5 H HA 0.170 4.726 4.556 0.001 0.000 0.265 -5 H C -0.303 174.612 175.328 -0.689 0.000 0.978 -5 H CA -0.011 55.819 56.048 -0.363 0.000 1.198 -5 H CB 0.303 29.898 29.762 -0.278 0.000 1.467 -5 H HN 0.523 nan 8.280 nan 0.000 0.511 -4 H N 0.156 118.997 119.070 -0.381 0.000 2.552 -4 H HA 0.305 4.861 4.556 0.001 0.000 0.311 -4 H C -0.359 174.606 175.328 -0.605 0.000 1.071 -4 H CA -0.207 55.626 56.048 -0.358 0.000 1.307 -4 H CB 0.542 30.205 29.762 -0.165 0.000 1.416 -4 H HN 0.359 nan 8.280 nan 0.000 0.464 -3 H N 0.223 119.199 119.070 -0.156 0.000 2.864 -3 H HA 0.329 4.886 4.556 0.001 0.000 0.354 -3 H C -0.166 174.907 175.328 -0.425 0.000 1.208 -3 H CA -0.730 55.226 56.048 -0.153 0.000 1.191 -3 H CB 1.489 31.248 29.762 -0.004 0.000 1.889 -3 H HN 0.753 nan 8.280 nan 0.000 0.574 -2 H N -1.919 117.322 119.070 0.285 0.000 3.540 -2 H HA 0.026 4.583 4.556 0.001 0.000 0.259 -2 H C 1.349 176.784 175.328 0.178 0.000 1.197 -2 H CA -0.026 56.143 56.048 0.202 0.000 1.136 -2 H CB 0.473 30.319 29.762 0.141 0.000 1.605 -2 H HN 0.631 nan 8.280 nan 0.000 0.657 -1 H N 0.736 119.923 119.070 0.194 0.000 2.387 -1 H HA -0.185 4.372 4.556 0.002 0.000 0.299 -1 H C 1.685 177.057 175.328 0.073 0.000 1.099 -1 H CA 1.819 57.931 56.048 0.105 0.000 1.315 -1 H CB 0.200 29.997 29.762 0.059 0.000 1.380 -1 H HN 0.514 nan 8.280 nan 0.000 0.513 0 H N 0.904 120.044 119.070 0.116 0.000 2.363 0 H HA -0.082 4.475 4.556 0.002 0.000 0.301 0 H C 2.534 177.881 175.328 0.033 0.000 1.074 0 H CA 1.573 57.650 56.048 0.048 0.000 1.354 0 H CB 0.163 30.002 29.762 0.128 0.000 1.397 0 H HN 0.512 nan 8.280 nan 0.000 0.516 1 M N -0.383 119.357 119.600 0.233 0.000 2.319 1 M HA -0.055 4.425 4.480 0.001 0.000 0.265 1 M C 1.861 178.253 176.300 0.153 0.000 1.068 1 M CA 1.297 56.781 55.300 0.307 0.000 1.118 1 M CB -0.403 32.377 32.600 0.299 0.000 1.395 1 M HN 0.044 nan 8.290 nan 0.000 0.435 2 Q N 1.358 121.167 119.800 0.015 0.000 2.291 2 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 2 Q C 2.169 178.038 176.000 -0.218 0.000 0.976 2 Q CA 2.118 57.873 55.803 -0.079 0.000 0.875 2 Q CB -0.357 28.326 28.738 -0.092 0.000 0.927 2 Q HN 0.806 nan 8.270 nan 0.000 0.450 3 T N -2.109 112.185 114.554 -0.434 0.000 2.929 3 T HA -0.121 4.229 4.350 0.001 0.000 0.271 3 T C 1.091 175.481 174.700 -0.516 0.000 1.085 3 T CA 0.825 62.571 62.100 -0.589 0.000 1.125 3 T CB -0.228 68.114 68.868 -0.877 0.000 0.874 3 T HN 0.141 nan 8.240 nan 0.000 0.494 4 F N 0.650 120.524 119.950 -0.128 0.000 2.765 4 F HA 0.489 5.015 4.527 -0.001 0.000 0.302 4 F C 1.711 177.476 175.800 -0.059 0.000 1.111 4 F CA -0.673 57.279 58.000 -0.080 0.000 1.359 4 F CB -0.407 38.561 39.000 -0.055 0.000 1.097 4 F HN 0.126 nan 8.300 nan 0.000 0.577 5 L N -0.456 120.795 121.223 0.047 0.000 2.179 5 L HA -0.064 4.276 4.340 0.001 0.000 0.208 5 L C 1.350 178.215 176.870 -0.009 0.000 1.096 5 L CA 0.521 55.370 54.840 0.015 0.000 0.779 5 L CB -0.362 41.681 42.059 -0.028 0.000 0.922 5 L HN -0.089 nan 8.230 nan 0.000 0.443 6 K N 0.635 121.015 120.400 -0.034 0.000 2.491 6 K HA 0.063 4.383 4.320 0.001 0.000 0.279 6 K C 1.107 177.703 176.600 -0.006 0.000 1.026 6 K CA 0.956 57.222 56.287 -0.035 0.000 1.070 6 K CB 0.192 32.660 32.500 -0.053 0.000 0.887 6 K HN 0.264 nan 8.250 nan 0.000 0.481 7 G N 2.928 111.722 108.800 -0.011 0.000 2.225 7 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 7 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 7 G C -0.202 174.705 174.900 0.011 0.000 0.988 7 G CA 0.055 45.155 45.100 0.001 0.000 0.625 7 G HN 0.536 nan 8.290 nan 0.000 0.527 8 K N 0.686 121.095 120.400 0.014 0.000 2.202 8 K HA 0.496 4.817 4.320 0.001 0.000 0.264 8 K C 0.582 177.197 176.600 0.024 0.000 1.010 8 K CA -0.155 56.147 56.287 0.025 0.000 0.940 8 K CB 0.707 33.227 32.500 0.033 0.000 0.983 8 K HN 0.397 nan 8.250 nan 0.000 0.475 9 R N 0.986 121.510 120.500 0.039 0.000 2.439 9 R HA 0.392 4.733 4.340 0.001 0.000 0.310 9 R C -0.847 175.502 176.300 0.082 0.000 0.955 9 R CA -0.802 55.327 56.100 0.049 0.000 0.853 9 R CB 1.571 31.895 30.300 0.041 0.000 1.171 9 R HN 0.205 nan 8.270 nan 0.000 0.449 10 V N 2.255 122.234 119.914 0.110 0.000 2.384 10 V HA 0.450 4.570 4.120 0.001 0.000 0.287 10 V C 0.560 176.792 176.094 0.229 0.000 1.020 10 V CA -0.767 61.641 62.300 0.181 0.000 0.850 10 V CB 1.697 33.649 31.823 0.215 0.000 0.987 10 V HN 0.931 nan 8.190 nan 0.000 0.436 11 G N 3.896 112.835 108.800 0.231 0.000 2.400 11 G HA2 0.625 4.586 3.960 0.001 0.000 0.301 11 G HA3 0.625 4.586 3.960 0.001 0.000 0.301 11 G C -1.155 173.978 174.900 0.388 0.000 1.154 11 G CA -0.353 44.880 45.100 0.223 0.000 0.852 11 G HN 0.849 nan 8.290 nan 0.000 0.511 12 Y N -0.982 119.482 120.300 0.274 0.000 2.512 12 Y HA 0.713 5.266 4.550 0.004 0.000 0.348 12 Y C -1.540 174.524 175.900 0.273 0.000 0.990 12 Y CA -2.641 55.644 58.100 0.308 0.000 1.033 12 Y CB 1.703 40.367 38.460 0.340 0.000 1.259 12 Y HN 0.547 nan 8.280 nan 0.000 0.461 13 W N 6.454 127.904 121.300 0.249 0.000 2.475 13 W HA 0.802 5.461 4.660 -0.003 0.000 0.320 13 W C -2.344 174.249 176.519 0.123 0.000 1.022 13 W CA -0.749 56.659 57.345 0.104 0.000 1.240 13 W CB 1.346 30.829 29.460 0.039 0.000 1.328 13 W HN 0.689 nan 8.180 nan 0.000 0.439 14 L N 4.942 125.882 121.223 -0.472 0.000 2.424 14 L HA 0.458 4.799 4.340 0.001 0.000 0.258 14 L C 0.428 176.804 176.870 -0.823 0.000 0.995 14 L CA -1.141 53.442 54.840 -0.428 0.000 0.821 14 L CB 2.333 44.200 42.059 -0.320 0.000 1.383 14 L HN 0.465 nan 8.230 nan 0.000 0.410 15 S N -0.453 114.938 115.700 -0.515 0.000 2.584 15 S HA 0.139 4.610 4.470 0.001 0.000 0.270 15 S C 0.728 175.169 174.600 -0.266 0.000 1.346 15 S CA -0.500 57.468 58.200 -0.388 0.000 1.018 15 S CB 1.089 64.236 63.200 -0.090 0.000 0.899 15 S HN 0.631 nan 8.310 nan 0.000 0.542 16 E N 1.225 121.313 120.200 -0.187 0.000 2.153 16 E HA -0.135 4.216 4.350 0.001 0.000 0.194 16 E C 1.782 178.344 176.600 -0.064 0.000 0.988 16 E CA 1.092 57.429 56.400 -0.106 0.000 0.811 16 E CB -0.324 29.335 29.700 -0.068 0.000 0.746 16 E HN 0.818 nan 8.360 nan 0.000 0.466 17 K N 1.160 121.526 120.400 -0.055 0.000 2.026 17 K HA -0.175 4.146 4.320 0.001 0.000 0.208 17 K C 2.184 178.758 176.600 -0.044 0.000 1.048 17 K CA 1.551 57.818 56.287 -0.032 0.000 0.929 17 K CB 0.018 32.509 32.500 -0.015 0.000 0.713 17 K HN -0.105 nan 8.250 nan 0.000 0.439 18 K N 0.576 120.927 120.400 -0.083 0.000 2.097 18 K HA -0.070 4.251 4.320 0.001 0.000 0.205 18 K C 2.003 178.537 176.600 -0.109 0.000 1.050 18 K CA 1.190 57.403 56.287 -0.123 0.000 0.938 18 K CB -0.051 32.320 32.500 -0.215 0.000 0.718 18 K HN 0.120 nan 8.250 nan 0.000 0.442 19 I N 1.298 121.809 120.570 -0.098 0.000 2.151 19 I HA -0.360 3.810 4.170 0.001 0.000 0.243 19 I C 2.560 178.718 176.117 0.068 0.000 1.080 19 I CA 1.476 62.777 61.300 0.002 0.000 1.339 19 I CB -0.259 37.767 38.000 0.043 0.000 1.039 19 I HN 0.226 nan 8.210 nan 0.000 0.409 20 K N 1.142 121.562 120.400 0.032 0.000 2.002 20 K HA -0.211 4.110 4.320 0.001 0.000 0.209 20 K C 2.226 178.856 176.600 0.050 0.000 1.048 20 K CA 1.526 57.839 56.287 0.044 0.000 0.930 20 K CB -0.014 32.499 32.500 0.021 0.000 0.714 20 K HN 0.154 nan 8.250 nan 0.000 0.438 21 K N 0.421 120.834 120.400 0.022 0.000 2.057 21 K HA -0.092 4.229 4.320 0.001 0.000 0.207 21 K C 2.018 178.640 176.600 0.037 0.000 1.049 21 K CA 1.194 57.489 56.287 0.014 0.000 0.931 21 K CB -0.015 32.477 32.500 -0.013 0.000 0.714 21 K HN 0.195 nan 8.250 nan 0.000 0.440 22 L N 0.345 121.615 121.223 0.078 0.000 2.418 22 L HA -0.035 4.305 4.340 0.001 0.000 0.218 22 L C 0.597 177.671 176.870 0.340 0.000 1.125 22 L CA 0.155 55.105 54.840 0.184 0.000 0.835 22 L CB -0.446 41.785 42.059 0.287 0.000 0.953 22 L HN 0.435 nan 8.230 nan 0.000 0.454 23 N N -0.392 118.466 118.700 0.264 0.000 2.727 23 N HA -0.284 4.456 4.740 0.001 0.000 0.251 23 N C 0.730 176.460 175.510 0.367 0.000 1.040 23 N CA -0.116 53.103 53.050 0.282 0.000 0.712 23 N CB -0.727 37.922 38.487 0.270 0.000 0.912 23 N HN 0.186 nan 8.380 nan 0.000 0.545 24 F N 0.856 120.880 119.950 0.123 0.000 2.408 24 F HA -0.089 4.437 4.527 -0.002 0.000 0.300 24 F C 2.418 178.156 175.800 -0.102 0.000 1.090 24 F CA 1.193 59.201 58.000 0.012 0.000 1.427 24 F CB 0.092 39.012 39.000 -0.134 0.000 1.070 24 F HN 0.367 nan 8.300 nan 0.000 0.549 25 Q N -0.222 119.585 119.800 0.011 0.000 2.135 25 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 25 Q C 2.566 178.448 176.000 -0.196 0.000 0.981 25 Q CA 1.482 57.242 55.803 -0.071 0.000 0.856 25 Q CB -0.771 27.976 28.738 0.015 0.000 0.902 25 Q HN 0.484 nan 8.270 nan 0.000 0.425 26 A N 0.351 123.065 122.820 -0.178 0.000 1.933 26 A HA -0.180 4.141 4.320 0.001 0.000 0.218 26 A C 1.885 179.089 177.584 -0.633 0.000 1.175 26 A CA 1.166 53.061 52.037 -0.237 0.000 0.628 26 A CB -0.769 18.277 19.000 0.077 0.000 0.814 26 A HN 0.373 nan 8.150 nan 0.000 0.444 27 F N 1.035 120.144 119.950 -1.402 0.000 2.134 27 F HA -0.030 4.498 4.527 0.001 0.000 0.299 27 F C 2.458 177.739 175.800 -0.866 0.000 1.097 27 F CA 0.993 58.067 58.000 -1.544 0.000 1.264 27 F CB -0.460 37.375 39.000 -1.942 0.000 1.001 27 F HN 0.238 nan 8.300 nan 0.000 0.479 28 A N -0.224 122.115 122.820 -0.802 0.000 1.933 28 A HA -0.205 4.115 4.320 0.001 0.000 0.218 28 A C 2.074 179.394 177.584 -0.440 0.000 1.175 28 A CA 1.758 53.456 52.037 -0.565 0.000 0.628 28 A CB -0.866 17.967 19.000 -0.278 0.000 0.814 28 A HN 0.441 nan 8.150 nan 0.000 0.444 29 E N 0.236 120.215 120.200 -0.369 0.000 2.077 29 E HA -0.143 4.208 4.350 0.001 0.000 0.193 29 E C 1.834 178.255 176.600 -0.299 0.000 0.989 29 E CA 1.057 57.298 56.400 -0.263 0.000 0.800 29 E CB -0.470 29.119 29.700 -0.184 0.000 0.746 29 E HN 0.522 nan 8.360 nan 0.000 0.452 30 L N -0.198 120.781 121.223 -0.406 0.000 2.012 30 L HA -0.265 4.076 4.340 0.001 0.000 0.210 30 L C 2.246 178.877 176.870 -0.399 0.000 1.073 30 L CA 1.789 56.404 54.840 -0.374 0.000 0.748 30 L CB -0.424 41.374 42.059 -0.434 0.000 0.891 30 L HN 0.367 nan 8.230 nan 0.000 0.431 31 C N -0.788 118.164 119.300 -0.580 0.000 2.429 31 C HA -0.160 4.300 4.460 0.001 0.000 0.277 31 C C 2.817 177.648 174.990 -0.265 0.000 1.262 31 C CA 0.836 59.581 59.018 -0.455 0.000 1.733 31 C CB -0.911 26.500 27.740 -0.548 0.000 2.010 31 C HN 0.542 nan 8.230 nan 0.000 0.483 32 R N 1.946 122.305 120.500 -0.236 0.000 2.096 32 R HA -0.137 4.204 4.340 0.001 0.000 0.240 32 R C 1.971 178.195 176.300 -0.127 0.000 1.139 32 R CA 1.738 57.747 56.100 -0.151 0.000 0.952 32 R CB -0.669 29.553 30.300 -0.130 0.000 0.854 32 R HN 0.503 nan 8.270 nan 0.000 0.436 33 K N -0.202 120.115 120.400 -0.138 0.000 2.281 33 K HA -0.084 4.237 4.320 0.001 0.000 0.203 33 K C 1.456 177.993 176.600 -0.104 0.000 1.046 33 K CA 1.110 57.332 56.287 -0.109 0.000 0.938 33 K CB 0.015 32.451 32.500 -0.107 0.000 0.737 33 K HN 0.135 nan 8.250 nan 0.000 0.458 34 R N -0.480 119.946 120.500 -0.123 0.000 2.359 34 R HA 0.071 4.411 4.340 0.001 0.000 0.231 34 R C 0.897 177.138 176.300 -0.099 0.000 0.913 34 R CA 0.618 56.650 56.100 -0.114 0.000 1.075 34 R CB 0.668 30.894 30.300 -0.123 0.000 1.087 34 R HN 0.383 nan 8.270 nan 0.000 0.515 35 G N 1.476 110.220 108.800 -0.092 0.000 2.136 35 G HA2 -0.264 3.696 3.960 0.001 0.000 0.242 35 G HA3 -0.264 3.696 3.960 0.001 0.000 0.242 35 G C 0.194 175.057 174.900 -0.062 0.000 0.989 35 G CA 0.073 45.130 45.100 -0.071 0.000 0.682 35 G HN 0.177 nan 8.290 nan 0.000 0.522 36 M N 0.391 119.943 119.600 -0.080 0.000 2.274 36 M HA 0.406 4.887 4.480 0.001 0.000 0.344 36 M C 0.310 176.575 176.300 -0.058 0.000 1.161 36 M CA -0.068 55.193 55.300 -0.065 0.000 1.126 36 M CB 0.960 33.506 32.600 -0.089 0.000 1.522 36 M HN 0.160 nan 8.290 nan 0.000 0.461 37 E N 1.689 121.874 120.200 -0.025 0.000 2.174 37 E HA 0.465 4.815 4.350 0.001 0.000 0.282 37 E C -1.222 175.388 176.600 0.017 0.000 0.992 37 E CA -0.581 55.813 56.400 -0.010 0.000 0.803 37 E CB 1.895 31.597 29.700 0.003 0.000 1.090 37 E HN 0.334 nan 8.360 nan 0.000 0.396 38 V N 3.268 123.197 119.914 0.025 0.000 2.628 38 V HA 0.490 4.610 4.120 0.001 0.000 0.306 38 V C -0.435 175.748 176.094 0.149 0.000 1.045 38 V CA -0.834 61.534 62.300 0.113 0.000 0.905 38 V CB 1.908 33.781 31.823 0.082 0.000 0.997 38 V HN 0.427 nan 8.190 nan 0.000 0.436 39 V N 3.993 124.021 119.914 0.190 0.000 2.851 39 V HA 0.438 4.558 4.120 0.001 0.000 0.307 39 V C -0.474 175.538 176.094 -0.137 0.000 1.129 39 V CA -0.441 61.899 62.300 0.066 0.000 0.932 39 V CB 2.016 33.847 31.823 0.013 0.000 1.024 39 V HN 1.035 nan 8.190 nan 0.000 0.426 40 Q N 4.742 124.303 119.800 -0.400 0.000 2.297 40 Q HA 0.421 4.761 4.340 0.001 0.000 0.267 40 Q C -0.958 174.808 176.000 -0.389 0.000 1.006 40 Q CA -0.191 55.071 55.803 -0.902 0.000 0.896 40 Q CB 0.879 29.195 28.738 -0.703 0.000 1.186 40 Q HN 0.743 nan 8.270 nan 0.000 0.392 41 L N 3.951 125.003 121.223 -0.286 0.000 2.371 41 L HA 0.260 4.601 4.340 0.001 0.000 0.272 41 L C 0.297 177.198 176.870 0.052 0.000 1.124 41 L CA -0.109 54.713 54.840 -0.030 0.000 0.816 41 L CB 0.771 42.914 42.059 0.140 0.000 1.129 41 L HN 0.700 nan 8.230 nan 0.000 0.448 42 N N 2.602 121.340 118.700 0.063 0.000 2.558 42 N HA 0.262 5.002 4.740 0.001 0.000 0.242 42 N C 0.632 176.219 175.510 0.129 0.000 0.979 42 N CA -0.497 52.616 53.050 0.105 0.000 0.931 42 N CB 0.831 39.342 38.487 0.038 0.000 1.122 42 N HN 0.656 nan 8.380 nan 0.000 0.508 43 L N 1.958 123.310 121.223 0.215 0.000 2.551 43 L HA -0.005 4.336 4.340 0.001 0.000 0.228 43 L C 1.566 178.480 176.870 0.073 0.000 1.153 43 L CA 0.510 55.417 54.840 0.111 0.000 0.851 43 L CB -0.019 42.036 42.059 -0.007 0.000 0.959 43 L HN 0.563 nan 8.230 nan 0.000 0.451 44 S N -0.793 114.959 115.700 0.086 0.000 2.561 44 S HA 0.099 4.570 4.470 0.001 0.000 0.225 44 S C 0.767 175.394 174.600 0.044 0.000 0.977 44 S CA 0.354 58.590 58.200 0.061 0.000 0.926 44 S CB -0.053 63.184 63.200 0.063 0.000 0.769 44 S HN 0.305 nan 8.310 nan 0.000 0.533 45 R N 1.140 121.662 120.500 0.038 0.000 2.787 45 R HA 0.440 4.780 4.340 0.001 0.000 0.271 45 R C -3.185 173.123 176.300 0.014 0.000 0.993 45 R CA -2.687 53.427 56.100 0.023 0.000 0.993 45 R CB -0.380 29.928 30.300 0.014 0.000 1.155 45 R HN -0.071 nan 8.270 nan 0.000 0.486 46 P HA 0.050 nan 4.420 nan 0.000 0.264 46 P C 0.482 177.758 177.300 -0.039 0.000 1.183 46 P CA 0.402 63.510 63.100 0.013 0.000 0.763 46 P CB 0.411 32.130 31.700 0.031 0.000 0.807 47 I N 1.872 122.385 120.570 -0.094 0.000 3.030 47 I HA -0.115 4.056 4.170 0.001 0.000 0.270 47 I C 1.937 177.858 176.117 -0.325 0.000 1.211 47 I CA 0.671 61.774 61.300 -0.328 0.000 1.479 47 I CB -0.393 37.209 38.000 -0.663 0.000 1.105 47 I HN 0.363 nan 8.210 nan 0.000 0.447 48 E N 1.718 121.912 120.200 -0.010 0.000 2.070 48 E HA -0.279 4.072 4.350 0.001 0.000 0.197 48 E C 1.794 178.414 176.600 0.033 0.000 1.004 48 E CA 1.720 58.212 56.400 0.152 0.000 0.805 48 E CB -0.531 29.288 29.700 0.197 0.000 0.744 48 E HN 0.654 nan 8.360 nan 0.000 0.451 49 E N 0.995 121.198 120.200 0.005 0.000 2.267 49 E HA -0.188 4.163 4.350 0.001 0.000 0.197 49 E C 1.895 178.478 176.600 -0.028 0.000 0.998 49 E CA 0.825 57.222 56.400 -0.004 0.000 0.830 49 E CB -0.226 29.473 29.700 -0.003 0.000 0.751 49 E HN 0.376 nan 8.360 nan 0.000 0.491 50 Q N 0.532 120.290 119.800 -0.071 0.000 2.408 50 Q HA 0.129 4.469 4.340 0.001 0.000 0.205 50 Q C 1.105 177.059 176.000 -0.076 0.000 0.919 50 Q CA 0.369 56.123 55.803 -0.082 0.000 0.932 50 Q CB 0.759 29.425 28.738 -0.120 0.000 1.058 50 Q HN 0.238 nan 8.270 nan 0.000 0.517 51 G N 1.463 110.218 108.800 -0.075 0.000 2.606 51 G HA2 0.393 4.353 3.960 0.001 0.000 0.262 51 G HA3 0.393 4.353 3.960 0.001 0.000 0.262 51 G C -2.463 172.433 174.900 -0.007 0.000 1.394 51 G CA -0.997 44.083 45.100 -0.034 0.000 1.044 51 G HN -0.054 nan 8.290 nan 0.000 0.553 52 P HA 0.366 nan 4.420 nan 0.000 0.270 52 P C -0.809 176.501 177.300 0.016 0.000 1.223 52 P CA -0.016 63.082 63.100 -0.003 0.000 0.785 52 P CB 0.691 32.393 31.700 0.002 0.000 0.923 53 L N 1.775 123.020 121.223 0.037 0.000 2.385 53 L HA 0.331 4.672 4.340 0.001 0.000 0.273 53 L C 0.721 177.634 176.870 0.071 0.000 0.990 53 L CA -0.474 54.407 54.840 0.068 0.000 0.821 53 L CB 2.176 44.297 42.059 0.103 0.000 1.279 53 L HN 0.299 nan 8.230 nan 0.000 0.412 54 D N 1.117 121.560 120.400 0.072 0.000 2.216 54 D HA 0.093 4.734 4.640 0.001 0.000 0.208 54 D C 0.151 176.503 176.300 0.086 0.000 0.960 54 D CA 1.195 55.234 54.000 0.065 0.000 0.861 54 D CB 1.142 41.973 40.800 0.053 0.000 0.985 54 D HN 0.134 nan 8.370 nan 0.000 0.493 55 V N 1.240 121.225 119.914 0.117 0.000 2.841 55 V HA 0.397 4.518 4.120 0.001 0.000 0.310 55 V C -0.532 175.690 176.094 0.212 0.000 1.090 55 V CA -0.753 61.639 62.300 0.153 0.000 0.930 55 V CB 2.959 34.870 31.823 0.147 0.000 1.014 55 V HN -0.118 nan 8.190 nan 0.000 0.425 56 I N 4.482 125.211 120.570 0.263 0.000 2.436 56 I HA 0.531 4.702 4.170 0.001 0.000 0.289 56 I C -0.804 175.566 176.117 0.422 0.000 1.010 56 I CA -0.371 61.146 61.300 0.362 0.000 1.098 56 I CB 1.955 40.205 38.000 0.417 0.000 1.266 56 I HN 0.426 nan 8.210 nan 0.000 0.434 57 I N 6.142 126.986 120.570 0.457 0.000 2.412 57 I HA 0.401 4.571 4.170 0.001 0.000 0.296 57 I C -0.556 175.858 176.117 0.495 0.000 0.987 57 I CA -0.358 61.196 61.300 0.423 0.000 1.180 57 I CB 1.286 39.544 38.000 0.430 0.000 1.340 57 I HN 0.682 nan 8.210 nan 0.000 0.455 58 H N 3.365 122.682 119.070 0.411 0.000 3.008 58 H HA 0.545 5.101 4.556 0.000 0.000 0.354 58 H C -1.344 174.188 175.328 0.340 0.000 1.252 58 H CA -1.258 55.002 56.048 0.353 0.000 1.117 58 H CB 1.454 31.345 29.762 0.215 0.000 1.857 58 H HN 0.334 nan 8.280 nan 0.000 0.547 59 K N 2.509 123.086 120.400 0.295 0.000 2.624 59 K HA 0.292 4.612 4.320 0.001 0.000 0.200 59 K C -0.557 176.258 176.600 0.357 0.000 1.036 59 K CA -0.335 56.075 56.287 0.205 0.000 1.029 59 K CB 0.352 32.775 32.500 -0.129 0.000 1.317 59 K HN 0.735 nan 8.250 nan 0.000 0.555 60 L N 1.914 123.372 121.223 0.391 0.000 2.591 60 L HA -0.002 4.338 4.340 0.001 0.000 0.228 60 L C 1.599 178.432 176.870 -0.061 0.000 1.133 60 L CA 0.255 55.044 54.840 -0.085 0.000 0.880 60 L CB 0.033 41.775 42.059 -0.527 0.000 1.033 60 L HN 0.605 nan 8.230 nan 0.000 0.450 61 T N -0.101 114.466 114.554 0.022 0.000 2.594 61 T HA -0.297 4.054 4.350 0.001 0.000 0.266 61 T C 1.374 176.074 174.700 -0.001 0.000 1.070 61 T CA 2.185 64.263 62.100 -0.037 0.000 1.166 61 T CB -0.175 68.584 68.868 -0.182 0.000 0.862 61 T HN 0.373 nan 8.240 nan 0.000 0.436 62 D N 0.183 120.624 120.400 0.068 0.000 2.149 62 D HA -0.012 4.628 4.640 0.001 0.000 0.201 62 D C 2.282 178.610 176.300 0.047 0.000 0.972 62 D CA 0.505 54.587 54.000 0.136 0.000 0.835 62 D CB -0.432 40.498 40.800 0.217 0.000 0.966 62 D HN 0.248 nan 8.370 nan 0.000 0.476 63 V N 1.228 121.124 119.914 -0.030 0.000 2.343 63 V HA -0.213 3.908 4.120 0.001 0.000 0.247 63 V C 2.525 178.556 176.094 -0.105 0.000 1.051 63 V CA 1.065 63.297 62.300 -0.114 0.000 1.036 63 V CB -0.364 31.266 31.823 -0.322 0.000 0.654 63 V HN 0.171 nan 8.190 nan 0.000 0.451 64 I N -0.395 120.107 120.570 -0.114 0.000 2.208 64 I HA -0.255 3.915 4.170 0.001 0.000 0.245 64 I C 2.395 178.492 176.117 -0.034 0.000 1.097 64 I CA 1.460 62.712 61.300 -0.081 0.000 1.363 64 I CB -0.366 37.588 38.000 -0.077 0.000 1.051 64 I HN 0.318 nan 8.210 nan 0.000 0.413 65 L N 0.678 121.895 121.223 -0.009 0.000 2.046 65 L HA -0.185 4.155 4.340 0.001 0.000 0.208 65 L C 2.376 179.249 176.870 0.004 0.000 1.077 65 L CA 1.884 56.731 54.840 0.010 0.000 0.747 65 L CB -0.672 41.416 42.059 0.048 0.000 0.896 65 L HN 0.193 nan 8.230 nan 0.000 0.432 66 E N -0.283 119.920 120.200 0.004 0.000 2.106 66 E HA -0.179 4.172 4.350 0.001 0.000 0.192 66 E C 2.142 178.737 176.600 -0.009 0.000 0.984 66 E CA 1.080 57.481 56.400 0.002 0.000 0.806 66 E CB -0.248 29.456 29.700 0.007 0.000 0.750 66 E HN 0.654 nan 8.360 nan 0.000 0.458 67 A N 1.954 124.761 122.820 -0.021 0.000 1.940 67 A HA -0.223 4.098 4.320 0.001 0.000 0.219 67 A C 1.710 179.286 177.584 -0.013 0.000 1.176 67 A CA 1.739 53.763 52.037 -0.021 0.000 0.631 67 A CB -0.382 18.599 19.000 -0.033 0.000 0.814 67 A HN 0.081 nan 8.150 nan 0.000 0.446 68 D N -0.356 120.037 120.400 -0.013 0.000 2.182 68 D HA -0.130 4.510 4.640 0.001 0.000 0.201 68 D C 1.647 177.943 176.300 -0.008 0.000 0.986 68 D CA 1.277 55.271 54.000 -0.009 0.000 0.847 68 D CB -0.285 40.510 40.800 -0.009 0.000 0.942 68 D HN 0.638 nan 8.370 nan 0.000 0.467 69 Q N 0.066 119.863 119.800 -0.006 0.000 2.247 69 Q HA 0.128 4.469 4.340 0.001 0.000 0.205 69 Q C -0.278 175.719 176.000 -0.005 0.000 0.896 69 Q CA -0.175 55.626 55.803 -0.005 0.000 0.950 69 Q CB 0.281 29.018 28.738 -0.002 0.000 1.054 69 Q HN 0.134 nan 8.270 nan 0.000 0.482 70 N N 1.196 119.893 118.700 -0.006 0.000 2.776 70 N HA -0.189 4.551 4.740 0.001 0.000 0.250 70 N C -0.932 174.575 175.510 -0.006 0.000 1.112 70 N CA 0.945 53.990 53.050 -0.007 0.000 0.733 70 N CB -1.180 37.303 38.487 -0.007 0.000 1.097 70 N HN 0.437 nan 8.380 nan 0.000 0.558 71 D N 0.137 120.534 120.400 -0.005 0.000 2.382 71 D HA 0.185 4.826 4.640 0.001 0.000 0.259 71 D C 1.181 177.477 176.300 -0.005 0.000 1.224 71 D CA 0.394 54.392 54.000 -0.003 0.000 0.894 71 D CB 0.806 41.606 40.800 0.000 0.000 1.127 71 D HN 0.128 nan 8.370 nan 0.000 0.487 72 S N 3.089 118.787 115.700 -0.004 0.000 2.368 72 S HA -0.250 4.221 4.470 0.001 0.000 0.225 72 S C 1.679 176.276 174.600 -0.004 0.000 1.030 72 S CA 1.464 59.660 58.200 -0.007 0.000 0.999 72 S CB -0.186 63.010 63.200 -0.006 0.000 0.844 72 S HN 0.714 nan 8.310 nan 0.000 0.459 73 Q N 0.112 119.913 119.800 0.002 0.000 2.079 73 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 73 Q C 2.210 178.208 176.000 -0.004 0.000 0.974 73 Q CA 1.722 57.528 55.803 0.006 0.000 0.840 73 Q CB -0.288 28.460 28.738 0.017 0.000 0.898 73 Q HN 0.593 nan 8.270 nan 0.000 0.430 74 S N 0.893 116.586 115.700 -0.012 0.000 2.368 74 S HA -0.117 4.354 4.470 0.001 0.000 0.225 74 S C 1.937 176.513 174.600 -0.039 0.000 1.030 74 S CA 0.913 59.089 58.200 -0.040 0.000 0.999 74 S CB -0.233 62.946 63.200 -0.036 0.000 0.844 74 S HN 0.331 nan 8.310 nan 0.000 0.459 75 L N 1.261 122.473 121.223 -0.018 0.000 2.042 75 L HA -0.188 4.153 4.340 0.001 0.000 0.210 75 L C 2.582 179.466 176.870 0.024 0.000 1.076 75 L CA 1.406 56.244 54.840 -0.002 0.000 0.749 75 L CB -0.517 41.538 42.059 -0.008 0.000 0.893 75 L HN 0.336 nan 8.230 nan 0.000 0.432 76 E N -0.106 120.103 120.200 0.014 0.000 2.051 76 E HA -0.227 4.123 4.350 0.001 0.000 0.192 76 E C 2.312 178.944 176.600 0.054 0.000 0.991 76 E CA 1.178 57.602 56.400 0.039 0.000 0.799 76 E CB -0.144 29.569 29.700 0.021 0.000 0.748 76 E HN 0.428 nan 8.360 nan 0.000 0.449 77 L N 0.290 121.512 121.223 -0.001 0.000 2.012 77 L HA -0.203 4.137 4.340 0.001 0.000 0.210 77 L C 2.490 179.332 176.870 -0.047 0.000 1.073 77 L CA 0.860 55.669 54.840 -0.051 0.000 0.748 77 L CB -0.559 41.409 42.059 -0.151 0.000 0.891 77 L HN 0.068 nan 8.230 nan 0.000 0.431 78 V N -0.796 119.085 119.914 -0.055 0.000 2.358 78 V HA -0.317 3.803 4.120 0.001 0.000 0.246 78 V C 2.544 178.685 176.094 0.078 0.000 1.047 78 V CA 1.883 64.163 62.300 -0.033 0.000 1.035 78 V CB -0.832 30.957 31.823 -0.057 0.000 0.658 78 V HN 0.534 nan 8.190 nan 0.000 0.452 79 H N 0.508 119.586 119.070 0.013 0.000 2.352 79 H HA -0.185 4.372 4.556 0.001 0.000 0.299 79 H C 2.576 177.937 175.328 0.055 0.000 1.097 79 H CA 2.237 58.304 56.048 0.030 0.000 1.311 79 H CB 0.135 29.905 29.762 0.014 0.000 1.377 79 H HN 0.283 nan 8.280 nan 0.000 0.504 80 R N -0.589 119.970 120.500 0.097 0.000 2.081 80 R HA -0.146 4.195 4.340 0.001 0.000 0.235 80 R C 2.427 178.761 176.300 0.056 0.000 1.131 80 R CA 1.441 57.581 56.100 0.066 0.000 0.960 80 R CB -0.429 29.925 30.300 0.091 0.000 0.856 80 R HN 0.257 nan 8.270 nan 0.000 0.436 81 F N 1.322 121.228 119.950 -0.073 0.000 2.102 81 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 81 F C 2.549 178.334 175.800 -0.024 0.000 1.105 81 F CA 2.048 60.010 58.000 -0.062 0.000 1.239 81 F CB -0.193 38.712 39.000 -0.159 0.000 0.991 81 F HN 0.080 nan 8.300 nan 0.000 0.474 82 Q N 0.831 120.666 119.800 0.059 0.000 2.084 82 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 82 Q C 2.072 177.984 176.000 -0.147 0.000 0.978 82 Q CA 2.124 57.899 55.803 -0.046 0.000 0.844 82 Q CB -0.415 28.301 28.738 -0.036 0.000 0.898 82 Q HN 0.539 nan 8.270 nan 0.000 0.426 83 E N -1.117 118.952 120.200 -0.219 0.000 2.070 83 E HA -0.252 4.099 4.350 0.001 0.000 0.197 83 E C 1.792 178.340 176.600 -0.087 0.000 1.004 83 E CA 1.436 57.721 56.400 -0.191 0.000 0.805 83 E CB -0.342 29.242 29.700 -0.192 0.000 0.744 83 E HN 0.450 nan 8.360 nan 0.000 0.451 84 Y N 1.219 121.427 120.300 -0.154 0.000 2.097 84 Y HA -0.269 4.282 4.550 0.002 0.000 0.282 84 Y C 2.150 177.996 175.900 -0.090 0.000 1.152 84 Y CA 1.367 59.415 58.100 -0.086 0.000 1.136 84 Y CB -0.219 38.153 38.460 -0.146 0.000 0.975 84 Y HN -0.001 nan 8.280 nan 0.000 0.498 85 I N 0.803 121.255 120.570 -0.197 0.000 2.113 85 I HA -0.355 3.816 4.170 0.001 0.000 0.242 85 I C 2.021 178.024 176.117 -0.189 0.000 1.064 85 I CA 1.730 62.896 61.300 -0.223 0.000 1.320 85 I CB -1.486 36.382 38.000 -0.221 0.000 1.028 85 I HN 0.289 nan 8.210 nan 0.000 0.406 86 D N 0.596 120.894 120.400 -0.170 0.000 2.144 86 D HA -0.104 4.537 4.640 0.001 0.000 0.199 86 D C 2.167 178.338 176.300 -0.215 0.000 0.984 86 D CA 1.555 55.462 54.000 -0.154 0.000 0.834 86 D CB -0.150 40.574 40.800 -0.126 0.000 0.955 86 D HN 0.371 nan 8.370 nan 0.000 0.465 87 A N -0.175 122.459 122.820 -0.309 0.000 2.119 87 A HA -0.077 4.244 4.320 0.001 0.000 0.216 87 A C 0.571 177.677 177.584 -0.797 0.000 1.152 87 A CA 0.731 52.469 52.037 -0.498 0.000 0.708 87 A CB -0.115 18.575 19.000 -0.517 0.000 0.805 87 A HN 0.255 nan 8.150 nan 0.000 0.460 88 H N -1.126 117.715 119.070 -0.382 0.000 2.379 88 H HA 0.203 4.762 4.556 0.004 0.000 0.229 88 H C -2.241 172.955 175.328 -0.219 0.000 1.423 88 H CA -1.499 54.335 56.048 -0.356 0.000 1.375 88 H CB 0.565 29.962 29.762 -0.607 0.000 1.592 88 H HN 0.255 nan 8.280 nan 0.000 0.507 89 P HA -0.126 nan 4.420 nan 0.000 0.225 89 P C 0.963 178.253 177.300 -0.017 0.000 1.148 89 P CA 0.985 64.053 63.100 -0.053 0.000 0.779 89 P CB 0.420 32.085 31.700 -0.058 0.000 0.780 90 E N -1.372 118.826 120.200 -0.003 0.000 2.418 90 E HA -0.019 4.331 4.350 0.001 0.000 0.197 90 E C 0.330 176.946 176.600 0.026 0.000 1.026 90 E CA 0.587 56.994 56.400 0.013 0.000 0.862 90 E CB -1.354 28.358 29.700 0.020 0.000 0.799 90 E HN 0.126 nan 8.360 nan 0.000 0.518 91 T N 1.918 116.490 114.554 0.031 0.000 2.749 91 T HA 0.332 4.682 4.350 0.001 0.000 0.295 91 T C 0.385 175.125 174.700 0.067 0.000 0.936 91 T CA -0.457 61.676 62.100 0.056 0.000 1.060 91 T CB 0.408 69.320 68.868 0.073 0.000 0.904 91 T HN 0.046 nan 8.240 nan 0.000 0.500 92 I N 3.694 124.313 120.570 0.081 0.000 2.452 92 I HA 0.172 4.343 4.170 0.001 0.000 0.287 92 I C 0.054 176.262 176.117 0.151 0.000 1.079 92 I CA -0.500 60.856 61.300 0.094 0.000 1.387 92 I CB 0.666 38.709 38.000 0.071 0.000 1.404 92 I HN 0.247 nan 8.210 nan 0.000 0.522 93 V N 8.062 128.081 119.914 0.175 0.000 2.370 93 V HA 0.294 4.414 4.120 0.001 0.000 0.279 93 V C 0.164 176.423 176.094 0.275 0.000 1.029 93 V CA -0.510 61.957 62.300 0.278 0.000 0.870 93 V CB 1.244 33.255 31.823 0.312 0.000 0.984 93 V HN 0.475 nan 8.190 nan 0.000 0.451 94 L N 5.324 126.722 121.223 0.293 0.000 2.321 94 L HA 0.589 4.929 4.340 0.001 0.000 0.272 94 L C -0.630 176.281 176.870 0.069 0.000 1.050 94 L CA -0.148 54.813 54.840 0.201 0.000 0.893 94 L CB 0.636 42.809 42.059 0.189 0.000 1.272 94 L HN 0.565 nan 8.230 nan 0.000 0.435 95 D N 2.789 123.199 120.400 0.017 0.000 2.477 95 D HA 0.437 5.077 4.640 0.001 0.000 0.234 95 D C -2.570 173.926 176.300 0.328 0.000 1.048 95 D CA -1.699 52.406 54.000 0.175 0.000 0.959 95 D CB 2.264 43.120 40.800 0.092 0.000 1.408 95 D HN 0.048 nan 8.370 nan 0.000 0.496 96 P HA 0.081 nan 4.420 nan 0.000 0.265 96 P C 1.195 178.609 177.300 0.190 0.000 1.193 96 P CA 0.059 63.282 63.100 0.206 0.000 0.765 96 P CB 0.677 32.450 31.700 0.120 0.000 0.823 97 L N 5.008 126.341 121.223 0.184 0.000 2.079 97 L HA -0.153 4.188 4.340 0.001 0.000 0.210 97 L C -0.650 176.261 176.870 0.069 0.000 1.081 97 L CA 1.988 56.898 54.840 0.118 0.000 0.752 97 L CB -2.001 40.110 42.059 0.086 0.000 0.896 97 L HN 0.420 nan 8.230 nan 0.000 0.433 98 P HA -0.187 nan 4.420 nan 0.000 0.216 98 P C 1.545 178.853 177.300 0.013 0.000 1.150 98 P CA 1.843 64.958 63.100 0.026 0.000 0.837 98 P CB 0.029 31.741 31.700 0.020 0.000 0.786 99 A N -0.625 122.206 122.820 0.019 0.000 1.898 99 A HA -0.159 4.162 4.320 0.001 0.000 0.216 99 A C 2.041 179.623 177.584 -0.003 0.000 1.181 99 A CA 1.367 53.398 52.037 -0.011 0.000 0.620 99 A CB -1.449 17.538 19.000 -0.021 0.000 0.819 99 A HN 0.030 nan 8.150 nan 0.000 0.442 100 I N -0.105 120.487 120.570 0.036 0.000 2.286 100 I HA -0.174 3.996 4.170 0.001 0.000 0.248 100 I C 2.495 178.618 176.117 0.010 0.000 1.115 100 I CA 1.299 62.624 61.300 0.041 0.000 1.392 100 I CB -1.345 36.714 38.000 0.098 0.000 1.065 100 I HN 0.343 nan 8.210 nan 0.000 0.418 101 R N 0.002 120.506 120.500 0.007 0.000 2.075 101 R HA -0.110 4.231 4.340 0.001 0.000 0.232 101 R C 2.294 178.581 176.300 -0.021 0.000 1.126 101 R CA 1.829 57.925 56.100 -0.007 0.000 0.963 101 R CB -0.505 29.793 30.300 -0.005 0.000 0.858 101 R HN 0.315 nan 8.270 nan 0.000 0.435 102 T N 1.625 116.164 114.554 -0.025 0.000 2.720 102 T HA -0.094 4.257 4.350 0.001 0.000 0.268 102 T C 1.725 176.395 174.700 -0.050 0.000 1.037 102 T CA 1.059 63.135 62.100 -0.040 0.000 1.144 102 T CB -0.100 68.742 68.868 -0.044 0.000 0.864 102 T HN 0.155 nan 8.240 nan 0.000 0.444 103 L N 0.360 121.559 121.223 -0.041 0.000 2.465 103 L HA 0.126 4.466 4.340 0.001 0.000 0.224 103 L C 2.056 178.906 176.870 -0.034 0.000 1.145 103 L CA 0.502 55.321 54.840 -0.036 0.000 0.834 103 L CB -0.375 41.675 42.059 -0.015 0.000 0.944 103 L HN 0.254 nan 8.230 nan 0.000 0.451 104 L N -0.811 120.393 121.223 -0.033 0.000 2.554 104 L HA 0.043 4.384 4.340 0.001 0.000 0.226 104 L C 0.418 177.257 176.870 -0.051 0.000 1.137 104 L CA 0.356 55.182 54.840 -0.024 0.000 0.863 104 L CB 0.144 42.194 42.059 -0.014 0.000 0.985 104 L HN 0.160 nan 8.230 nan 0.000 0.451 105 D N -0.549 119.802 120.400 -0.081 0.000 2.471 105 D HA 0.140 4.781 4.640 0.001 0.000 0.245 105 D C 0.879 177.059 176.300 -0.201 0.000 1.116 105 D CA -0.361 53.572 54.000 -0.112 0.000 0.853 105 D CB 1.264 42.015 40.800 -0.081 0.000 1.123 105 D HN -0.049 nan 8.370 nan 0.000 0.540 106 R N 1.511 121.838 120.500 -0.289 0.000 2.096 106 R HA -0.115 4.226 4.340 0.001 0.000 0.235 106 R C 1.938 177.795 176.300 -0.740 0.000 1.127 106 R CA 1.063 56.796 56.100 -0.612 0.000 0.968 106 R CB -0.052 29.837 30.300 -0.685 0.000 0.861 106 R HN 0.318 nan 8.270 nan 0.000 0.440 107 S N 0.811 116.292 115.700 -0.366 0.000 2.356 107 S HA -0.142 4.328 4.470 0.001 0.000 0.223 107 S C 1.711 176.259 174.600 -0.087 0.000 1.032 107 S CA 1.329 59.441 58.200 -0.146 0.000 1.005 107 S CB 0.081 63.282 63.200 0.001 0.000 0.867 107 S HN 0.230 nan 8.310 nan 0.000 0.449 108 K N 0.620 120.962 120.400 -0.098 0.000 2.057 108 K HA 0.006 4.326 4.320 0.001 0.000 0.207 108 K C 2.514 179.071 176.600 -0.072 0.000 1.049 108 K CA 1.507 57.762 56.287 -0.053 0.000 0.931 108 K CB -0.336 32.134 32.500 -0.050 0.000 0.714 108 K HN 0.253 nan 8.250 nan 0.000 0.440 109 S N 0.355 115.973 115.700 -0.137 0.000 2.348 109 S HA -0.140 4.330 4.470 0.001 0.000 0.221 109 S C 1.854 176.438 174.600 -0.027 0.000 1.033 109 S CA 1.211 59.355 58.200 -0.093 0.000 1.010 109 S CB -0.329 62.800 63.200 -0.118 0.000 0.891 109 S HN 0.234 nan 8.310 nan 0.000 0.442 110 Y N 1.623 121.709 120.300 -0.357 0.000 2.224 110 Y HA -0.054 4.496 4.550 0.001 0.000 0.289 110 Y C 2.560 178.181 175.900 -0.465 0.000 1.146 110 Y CA 0.947 58.648 58.100 -0.665 0.000 1.182 110 Y CB -1.102 36.428 38.460 -1.550 0.000 0.983 110 Y HN 0.283 nan 8.280 nan 0.000 0.524 111 E N 0.364 120.569 120.200 0.009 0.000 2.106 111 E HA -0.145 4.205 4.350 0.001 0.000 0.192 111 E C 2.127 178.796 176.600 0.115 0.000 0.984 111 E CA 0.634 57.191 56.400 0.263 0.000 0.806 111 E CB -0.527 29.338 29.700 0.275 0.000 0.750 111 E HN 0.277 nan 8.360 nan 0.000 0.458 112 L N 0.406 121.654 121.223 0.042 0.000 2.017 112 L HA -0.094 4.246 4.340 0.001 0.000 0.208 112 L C 2.141 179.020 176.870 0.014 0.000 1.073 112 L CA 1.745 56.592 54.840 0.011 0.000 0.745 112 L CB -0.634 41.414 42.059 -0.020 0.000 0.894 112 L HN 0.268 nan 8.230 nan 0.000 0.432 113 I N -0.614 119.961 120.570 0.008 0.000 2.163 113 I HA -0.328 3.842 4.170 0.001 0.000 0.243 113 I C 2.782 178.915 176.117 0.026 0.000 1.085 113 I CA 1.638 62.939 61.300 0.001 0.000 1.347 113 I CB -0.422 37.559 38.000 -0.031 0.000 1.044 113 I HN 0.321 nan 8.210 nan 0.000 0.408 114 R N 1.302 121.839 120.500 0.063 0.000 2.083 114 R HA -0.207 4.134 4.340 0.001 0.000 0.237 114 R C 2.284 178.637 176.300 0.087 0.000 1.137 114 R CA 1.689 57.855 56.100 0.109 0.000 0.951 114 R CB -0.070 30.371 30.300 0.236 0.000 0.851 114 R HN 0.283 nan 8.270 nan 0.000 0.434 115 K N 0.108 120.554 120.400 0.078 0.000 2.057 115 K HA -0.103 4.217 4.320 0.001 0.000 0.207 115 K C 2.126 178.766 176.600 0.067 0.000 1.049 115 K CA 1.557 57.878 56.287 0.057 0.000 0.931 115 K CB -0.128 32.387 32.500 0.025 0.000 0.714 115 K HN 0.229 nan 8.250 nan 0.000 0.440 116 I N 1.291 121.894 120.570 0.055 0.000 2.226 116 I HA -0.283 3.888 4.170 0.001 0.000 0.245 116 I C 2.068 178.258 176.117 0.121 0.000 1.100 116 I CA 1.439 62.793 61.300 0.089 0.000 1.374 116 I CB -0.202 37.827 38.000 0.049 0.000 1.057 116 I HN 0.226 nan 8.210 nan 0.000 0.413 117 E N 0.818 121.062 120.200 0.073 0.000 2.110 117 E HA -0.201 4.149 4.350 0.001 0.000 0.193 117 E C 2.312 178.952 176.600 0.067 0.000 0.988 117 E CA 1.227 57.661 56.400 0.055 0.000 0.804 117 E CB -0.190 29.530 29.700 0.032 0.000 0.745 117 E HN 0.518 nan 8.360 nan 0.000 0.458 118 A N 0.638 123.509 122.820 0.085 0.000 1.969 118 A HA -0.197 4.123 4.320 0.001 0.000 0.218 118 A C 1.975 179.633 177.584 0.123 0.000 1.169 118 A CA 1.121 53.208 52.037 0.084 0.000 0.635 118 A CB -0.559 18.489 19.000 0.080 0.000 0.810 118 A HN 0.374 nan 8.150 nan 0.000 0.445 119 Y N 0.032 120.334 120.300 0.003 0.000 2.220 119 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 119 Y C 2.204 178.102 175.900 -0.003 0.000 1.129 119 Y CA 1.859 59.959 58.100 0.000 0.000 1.161 119 Y CB -0.291 38.169 38.460 0.000 0.000 0.997 119 Y HN 0.275 nan 8.280 nan 0.000 0.522 120 M N -0.299 119.297 119.600 -0.006 0.000 2.254 120 M HA -0.132 4.348 4.480 0.001 0.000 0.265 120 M C 0.738 176.987 176.300 -0.086 0.000 1.066 120 M CA 1.631 56.871 55.300 -0.100 0.000 1.123 120 M CB -0.166 32.416 32.600 -0.030 0.000 1.388 120 M HN 0.160 nan 8.290 nan 0.000 0.425 121 E N 2.381 122.560 120.200 -0.036 0.000 2.210 121 E HA -0.221 4.129 4.350 0.001 0.000 0.201 121 E C -0.738 175.843 176.600 -0.031 0.000 1.339 121 E CA -0.051 56.333 56.400 -0.026 0.000 0.699 121 E CB -0.773 28.908 29.700 -0.032 0.000 1.126 121 E HN 0.299 nan 8.360 nan 0.000 0.355 122 D N 0.808 121.191 120.400 -0.028 0.000 2.280 122 D HA 0.051 4.692 4.640 0.001 0.000 0.236 122 D C 0.665 176.957 176.300 -0.013 0.000 1.082 122 D CA -0.192 53.790 54.000 -0.031 0.000 0.834 122 D CB 0.982 41.752 40.800 -0.050 0.000 1.100 122 D HN 0.271 nan 8.370 nan 0.000 0.486 123 D N 2.756 123.153 120.400 -0.005 0.000 2.392 123 D HA -0.119 4.522 4.640 0.001 0.000 0.228 123 D C 1.006 177.322 176.300 0.027 0.000 1.003 123 D CA 0.569 54.575 54.000 0.009 0.000 0.917 123 D CB -0.106 40.699 40.800 0.008 0.000 0.890 123 D HN 0.307 nan 8.370 nan 0.000 0.532 124 R N -0.280 120.237 120.500 0.029 0.000 2.310 124 R HA 0.332 4.672 4.340 0.001 0.000 0.202 124 R C 0.092 176.474 176.300 0.137 0.000 0.933 124 R CA 0.074 56.229 56.100 0.092 0.000 1.054 124 R CB 0.281 30.625 30.300 0.074 0.000 0.985 124 R HN 0.272 nan 8.270 nan 0.000 0.489 125 I N 0.565 121.167 120.570 0.055 0.000 2.465 125 I HA 0.266 4.437 4.170 0.001 0.000 0.291 125 I C -0.152 175.986 176.117 0.036 0.000 1.014 125 I CA -1.169 60.159 61.300 0.048 0.000 1.093 125 I CB 1.991 39.986 38.000 -0.009 0.000 1.267 125 I HN 0.044 nan 8.210 nan 0.000 0.431 126 C N 2.189 121.510 119.300 0.034 0.000 2.561 126 C HA 0.762 5.223 4.460 0.001 0.000 0.319 126 C C 0.097 175.089 174.990 0.002 0.000 1.198 126 C CA -0.687 58.342 59.018 0.019 0.000 1.665 126 C CB 1.377 29.129 27.740 0.019 0.000 2.258 126 C HN 0.780 nan 8.230 nan 0.000 0.493 127 S N 3.375 119.081 115.700 0.010 0.000 2.461 127 S HA 0.614 5.085 4.470 0.001 0.000 0.322 127 S C -2.439 172.176 174.600 0.025 0.000 1.063 127 S CA -0.639 57.567 58.200 0.010 0.000 1.120 127 S CB -0.038 63.195 63.200 0.055 0.000 0.968 127 S HN 0.787 nan 8.310 nan 0.000 0.467 128 P HA 0.226 nan 4.420 nan 0.000 0.264 128 P C -2.580 174.778 177.300 0.096 0.000 1.193 128 P CA -0.951 62.156 63.100 0.011 0.000 0.763 128 P CB -0.284 31.387 31.700 -0.048 0.000 0.810 129 P HA 0.035 nan 4.420 nan 0.000 0.264 129 P C -0.763 176.609 177.300 0.121 0.000 1.179 129 P CA 0.626 63.752 63.100 0.042 0.000 0.763 129 P CB 0.026 31.706 31.700 -0.033 0.000 0.806 130 F N 1.492 121.416 119.950 -0.043 0.000 2.662 130 F HA 0.824 5.352 4.527 0.001 0.000 0.312 130 F C -1.085 174.700 175.800 -0.026 0.000 1.113 130 F CA -1.472 56.519 58.000 -0.016 0.000 0.951 130 F CB 1.428 40.484 39.000 0.093 0.000 1.344 130 F HN 0.302 nan 8.300 nan 0.000 0.462 131 M N 0.246 119.792 119.600 -0.089 0.000 2.603 131 M HA 0.513 4.993 4.480 0.001 0.000 0.275 131 M C -2.009 174.311 176.300 0.033 0.000 1.226 131 M CA -0.648 54.545 55.300 -0.178 0.000 0.870 131 M CB 2.458 34.910 32.600 -0.246 0.000 1.716 131 M HN 0.852 nan 8.290 nan 0.000 0.482 132 E N 2.050 122.265 120.200 0.025 0.000 2.259 132 E HA 0.559 4.910 4.350 0.001 0.000 0.281 132 E C -1.757 174.829 176.600 -0.022 0.000 1.027 132 E CA -0.565 55.851 56.400 0.027 0.000 0.838 132 E CB 1.160 30.880 29.700 0.034 0.000 1.066 132 E HN 0.690 nan 8.360 nan 0.000 0.401 133 L N 4.108 125.319 121.223 -0.020 0.000 2.313 133 L HA 0.303 4.643 4.340 0.001 0.000 0.283 133 L C 0.947 177.812 176.870 -0.009 0.000 1.013 133 L CA -0.430 54.396 54.840 -0.024 0.000 0.816 133 L CB 1.728 43.770 42.059 -0.027 0.000 1.236 133 L HN 0.701 nan 8.230 nan 0.000 0.419 134 T N -3.212 111.336 114.554 -0.009 0.000 3.044 134 T HA 0.220 4.570 4.350 0.001 0.000 0.260 134 T C 0.544 175.244 174.700 0.000 0.000 1.019 134 T CA -0.251 61.846 62.100 -0.005 0.000 0.921 134 T CB 0.323 69.186 68.868 -0.008 0.000 1.053 134 T HN 0.392 nan 8.240 nan 0.000 0.533 135 S N 0.885 116.587 115.700 0.003 0.000 2.568 135 S HA 0.680 5.150 4.470 0.001 0.000 0.293 135 S C -0.309 174.303 174.600 0.020 0.000 1.089 135 S CA -0.950 57.256 58.200 0.010 0.000 0.945 135 S CB 1.524 64.729 63.200 0.007 0.000 1.077 135 S HN 0.314 nan 8.310 nan 0.000 0.485 136 L N 1.861 123.099 121.223 0.025 0.000 2.506 136 L HA 0.078 4.418 4.340 0.001 0.000 0.281 136 L C 1.097 177.992 176.870 0.041 0.000 1.228 136 L CA -0.573 54.289 54.840 0.038 0.000 0.850 136 L CB -0.162 41.917 42.059 0.034 0.000 1.110 136 L HN 0.908 nan 8.230 nan 0.000 0.496 137 C N 1.494 120.829 119.300 0.059 0.000 2.702 137 C HA 0.573 5.034 4.460 0.001 0.000 0.411 137 C C 0.842 175.862 174.990 0.050 0.000 1.286 137 C CA -0.116 58.940 59.018 0.064 0.000 1.979 137 C CB -0.725 27.071 27.740 0.094 0.000 2.728 137 C HN 0.943 nan 8.230 nan 0.000 0.652 138 G N 1.685 110.512 108.800 0.046 0.000 2.976 138 G HA2 0.457 4.418 3.960 0.001 0.000 0.276 138 G HA3 0.457 4.418 3.960 0.001 0.000 0.276 138 G C -0.427 174.497 174.900 0.040 0.000 1.207 138 G CA -0.078 45.044 45.100 0.037 0.000 0.803 138 G HN 0.517 nan 8.290 nan 0.000 0.572 139 D N -0.855 119.563 120.400 0.031 0.000 2.269 139 D HA 0.035 4.675 4.640 0.001 0.000 0.208 139 D C 1.270 177.587 176.300 0.029 0.000 0.963 139 D CA 0.995 55.013 54.000 0.031 0.000 0.864 139 D CB 0.358 41.172 40.800 0.023 0.000 0.936 139 D HN 0.359 nan 8.370 nan 0.000 0.505 140 D N -1.650 118.763 120.400 0.023 0.000 2.360 140 D HA 0.028 4.668 4.640 0.001 0.000 0.210 140 D C 1.487 177.795 176.300 0.014 0.000 1.047 140 D CA 0.426 54.435 54.000 0.015 0.000 0.854 140 D CB 0.327 41.131 40.800 0.005 0.000 0.936 140 D HN -0.099 nan 8.370 nan 0.000 0.514 141 T N 0.523 115.093 114.554 0.027 0.000 2.652 141 T HA -0.198 4.153 4.350 0.001 0.000 0.267 141 T C 1.911 176.626 174.700 0.025 0.000 1.039 141 T CA 0.957 63.074 62.100 0.028 0.000 1.153 141 T CB -0.101 68.803 68.868 0.060 0.000 0.863 141 T HN 0.189 nan 8.240 nan 0.000 0.428 142 M N 0.773 120.407 119.600 0.056 0.000 2.082 142 M HA -0.095 4.386 4.480 0.001 0.000 0.258 142 M C 2.414 178.718 176.300 0.007 0.000 1.069 142 M CA 1.548 56.883 55.300 0.059 0.000 1.102 142 M CB -0.997 31.662 32.600 0.098 0.000 1.336 142 M HN 0.213 nan 8.290 nan 0.000 0.404 143 R N 0.183 120.686 120.500 0.005 0.000 2.096 143 R HA -0.173 4.167 4.340 0.001 0.000 0.235 143 R C 2.218 178.497 176.300 -0.036 0.000 1.127 143 R CA 1.204 57.297 56.100 -0.012 0.000 0.968 143 R CB -0.337 29.960 30.300 -0.005 0.000 0.861 143 R HN 0.246 nan 8.270 nan 0.000 0.440 144 L N 1.268 122.467 121.223 -0.041 0.000 2.017 144 L HA -0.150 4.191 4.340 0.001 0.000 0.208 144 L C 2.104 178.914 176.870 -0.101 0.000 1.073 144 L CA 1.637 56.439 54.840 -0.064 0.000 0.745 144 L CB -0.473 41.551 42.059 -0.058 0.000 0.894 144 L HN 0.213 nan 8.230 nan 0.000 0.432 145 L N -0.589 120.562 121.223 -0.120 0.000 1.989 145 L HA -0.252 4.088 4.340 0.001 0.000 0.211 145 L C 2.648 179.422 176.870 -0.161 0.000 1.071 145 L CA 1.923 56.649 54.840 -0.189 0.000 0.749 145 L CB -0.842 41.079 42.059 -0.231 0.000 0.890 145 L HN 0.436 nan 8.230 nan 0.000 0.431 146 E N 0.796 120.927 120.200 -0.115 0.000 2.085 146 E HA -0.314 4.037 4.350 0.001 0.000 0.194 146 E C 2.212 178.764 176.600 -0.081 0.000 0.994 146 E CA 1.684 58.031 56.400 -0.090 0.000 0.801 146 E CB 0.031 29.701 29.700 -0.051 0.000 0.743 146 E HN 0.333 nan 8.360 nan 0.000 0.453 147 K N 0.136 120.490 120.400 -0.076 0.000 2.147 147 K HA -0.081 4.239 4.320 0.001 0.000 0.205 147 K C 1.481 178.028 176.600 -0.088 0.000 1.049 147 K CA 1.291 57.536 56.287 -0.069 0.000 0.936 147 K CB 0.073 32.536 32.500 -0.061 0.000 0.722 147 K HN 0.092 nan 8.250 nan 0.000 0.446 148 N N -0.568 118.061 118.700 -0.118 0.000 2.336 148 N HA 0.025 4.765 4.740 0.001 0.000 0.189 148 N C 0.396 175.816 175.510 -0.149 0.000 1.113 148 N CA 0.873 53.833 53.050 -0.150 0.000 0.858 148 N CB 1.208 39.579 38.487 -0.192 0.000 0.970 148 N HN 0.441 nan 8.380 nan 0.000 0.471 149 G N 0.631 109.360 108.800 -0.118 0.000 2.157 149 G HA2 -0.207 3.753 3.960 0.001 0.000 0.248 149 G HA3 -0.207 3.753 3.960 0.001 0.000 0.248 149 G C -0.060 174.781 174.900 -0.098 0.000 0.979 149 G CA -0.369 44.677 45.100 -0.091 0.000 0.650 149 G HN 0.149 nan 8.290 nan 0.000 0.529 150 L N 1.831 122.963 121.223 -0.152 0.000 2.416 150 L HA 0.574 4.914 4.340 0.001 0.000 0.272 150 L C 1.159 177.934 176.870 -0.158 0.000 1.161 150 L CA 1.283 56.015 54.840 -0.179 0.000 0.845 150 L CB 0.463 42.306 42.059 -0.361 0.000 1.119 150 L HN 0.559 nan 8.230 nan 0.000 0.464 151 T N -0.343 114.171 114.554 -0.065 0.000 2.896 151 T HA 0.589 4.940 4.350 0.001 0.000 0.297 151 T C -0.400 174.301 174.700 0.002 0.000 1.108 151 T CA -0.715 61.335 62.100 -0.083 0.000 1.004 151 T CB 1.283 70.159 68.868 0.013 0.000 1.159 151 T HN 0.118 nan 8.240 nan 0.000 0.499 152 F N 2.241 122.281 119.950 0.151 0.000 2.384 152 F HA 0.503 5.031 4.527 0.001 0.000 0.338 152 F C -1.593 174.217 175.800 0.017 0.000 1.103 152 F CA -1.773 56.233 58.000 0.010 0.000 1.157 152 F CB 0.810 39.791 39.000 -0.032 0.000 1.167 152 F HN 0.419 nan 8.300 nan 0.000 0.529 153 P HA 0.317 nan 4.420 nan 0.000 0.281 153 P C -1.215 176.080 177.300 -0.009 0.000 1.249 153 P CA -0.380 62.616 63.100 -0.174 0.000 0.810 153 P CB 0.816 32.132 31.700 -0.641 0.000 1.008 154 F N -0.728 119.196 119.950 -0.043 0.000 2.603 154 F HA 0.729 5.256 4.527 0.001 0.000 0.317 154 F C -0.784 175.018 175.800 0.003 0.000 1.066 154 F CA -1.515 56.498 58.000 0.022 0.000 0.941 154 F CB 1.168 40.166 39.000 -0.003 0.000 1.291 154 F HN 0.022 nan 8.300 nan 0.000 0.472 155 I N 1.876 122.683 120.570 0.395 0.000 2.412 155 I HA 0.369 4.539 4.170 0.001 0.000 0.296 155 I C -0.890 175.411 176.117 0.306 0.000 0.987 155 I CA -0.773 60.701 61.300 0.290 0.000 1.180 155 I CB 1.689 39.878 38.000 0.315 0.000 1.340 155 I HN 0.662 nan 8.210 nan 0.000 0.455 156 C N 5.756 125.179 119.300 0.204 0.000 2.295 156 C HA 0.508 4.968 4.460 0.001 0.000 0.331 156 C C 0.161 175.193 174.990 0.069 0.000 1.280 156 C CA -0.743 58.371 59.018 0.159 0.000 1.746 156 C CB -0.003 27.819 27.740 0.137 0.000 2.328 156 C HN 0.714 nan 8.230 nan 0.000 0.521 157 K N 1.056 121.495 120.400 0.065 0.000 2.443 157 K HA 0.600 4.920 4.320 0.001 0.000 0.251 157 K C -0.140 176.451 176.600 -0.016 0.000 0.972 157 K CA -0.445 55.848 56.287 0.010 0.000 0.833 157 K CB 1.721 34.246 32.500 0.041 0.000 1.317 157 K HN 0.708 nan 8.250 nan 0.000 0.441 158 T N -1.461 113.059 114.554 -0.056 0.000 2.926 158 T HA 0.084 4.435 4.350 0.001 0.000 0.307 158 T C 1.098 175.747 174.700 -0.086 0.000 1.059 158 T CA -0.362 61.698 62.100 -0.066 0.000 1.122 158 T CB 1.245 70.058 68.868 -0.092 0.000 0.972 158 T HN 0.603 nan 8.240 nan 0.000 0.545 159 R N 1.142 121.598 120.500 -0.074 0.000 2.075 159 R HA 0.019 4.359 4.340 0.001 0.000 0.232 159 R C 0.381 176.616 176.300 -0.108 0.000 1.126 159 R CA 0.595 56.637 56.100 -0.096 0.000 0.963 159 R CB -0.294 29.967 30.300 -0.065 0.000 0.858 159 R HN 0.639 nan 8.270 nan 0.000 0.435 160 V N 1.467 121.330 119.914 -0.084 0.000 2.521 160 V HA 0.029 4.150 4.120 0.001 0.000 0.286 160 V C 1.029 177.066 176.094 -0.096 0.000 1.034 160 V CA 0.432 62.687 62.300 -0.075 0.000 1.045 160 V CB 1.280 33.072 31.823 -0.052 0.000 0.974 160 V HN 0.343 nan 8.190 nan 0.000 0.480 161 A N 4.099 126.879 122.820 -0.065 0.000 2.308 161 A HA 0.211 4.532 4.320 0.001 0.000 0.217 161 A C 0.671 178.259 177.584 0.007 0.000 1.216 161 A CA 0.326 52.327 52.037 -0.060 0.000 0.864 161 A CB -0.182 18.790 19.000 -0.046 0.000 0.902 161 A HN 0.893 nan 8.150 nan 0.000 0.499 162 H N -2.095 116.901 119.070 -0.123 0.000 3.017 162 H HA 0.470 5.027 4.556 0.001 0.000 0.346 162 H C 0.279 175.565 175.328 -0.071 0.000 1.286 162 H CA 0.264 56.272 56.048 -0.067 0.000 1.120 162 H CB 1.721 31.497 29.762 0.024 0.000 1.860 162 H HN 0.814 nan 8.280 nan 0.000 0.542 163 G N 0.739 109.297 108.800 -0.404 0.000 2.660 163 G HA2 -0.236 3.724 3.960 0.001 0.000 0.247 163 G HA3 -0.236 3.724 3.960 0.001 0.000 0.247 163 G C -0.313 174.512 174.900 -0.126 0.000 1.328 163 G CA -0.182 44.808 45.100 -0.184 0.000 0.884 163 G HN 0.652 nan 8.290 nan 0.000 0.531 164 T N 1.158 115.681 114.554 -0.051 0.000 2.866 164 T HA 0.303 4.654 4.350 0.001 0.000 0.293 164 T C 1.459 176.133 174.700 -0.044 0.000 1.005 164 T CA 1.755 63.843 62.100 -0.020 0.000 1.162 164 T CB -0.391 68.475 68.868 -0.002 0.000 0.968 164 T HN 1.476 nan 8.240 nan 0.000 0.530 165 N N 1.520 120.208 118.700 -0.021 0.000 2.936 165 N HA -0.220 4.520 4.740 0.001 0.000 0.236 165 N C 1.347 176.783 175.510 -0.123 0.000 0.930 165 N CA 1.598 54.624 53.050 -0.040 0.000 0.966 165 N CB -1.720 36.750 38.487 -0.029 0.000 1.090 165 N HN 0.808 nan 8.380 nan 0.000 0.592 166 S N -0.419 115.133 115.700 -0.247 0.000 2.507 166 S HA -0.091 4.379 4.470 0.001 0.000 0.235 166 S C 1.067 175.316 174.600 -0.585 0.000 0.988 166 S CA 0.737 58.688 58.200 -0.416 0.000 0.944 166 S CB -0.229 62.673 63.200 -0.496 0.000 0.762 166 S HN 0.474 nan 8.310 nan 0.000 0.526 167 H N 0.624 119.622 119.070 -0.121 0.000 2.594 167 H HA 0.367 4.923 4.556 0.001 0.000 0.279 167 H C -0.244 174.982 175.328 -0.169 0.000 1.042 167 H CA -0.218 55.718 56.048 -0.188 0.000 1.177 167 H CB 0.109 29.621 29.762 -0.417 0.000 1.524 167 H HN 0.459 nan 8.280 nan 0.000 0.537 168 E N 1.725 121.878 120.200 -0.079 0.000 2.223 168 E HA 0.284 4.635 4.350 0.001 0.000 0.282 168 E C 0.248 176.730 176.600 -0.197 0.000 1.046 168 E CA 0.102 56.438 56.400 -0.108 0.000 0.857 168 E CB 1.419 31.103 29.700 -0.027 0.000 1.055 168 E HN 0.305 nan 8.360 nan 0.000 0.409 169 M N 0.930 120.272 119.600 -0.430 0.000 2.691 169 M HA 0.723 5.203 4.480 0.001 0.000 0.293 169 M C -0.644 175.409 176.300 -0.411 0.000 1.259 169 M CA -1.048 53.959 55.300 -0.487 0.000 0.827 169 M CB 2.361 34.462 32.600 -0.831 0.000 1.753 169 M HN 0.435 nan 8.290 nan 0.000 0.465 170 A N 1.243 123.918 122.820 -0.242 0.000 2.475 170 A HA 0.893 5.213 4.320 0.001 0.000 0.301 170 A C -1.399 176.085 177.584 -0.166 0.000 1.059 170 A CA -0.670 51.174 52.037 -0.323 0.000 0.710 170 A CB 1.306 19.991 19.000 -0.524 0.000 1.288 170 A HN 0.796 nan 8.150 nan 0.000 0.408 171 I N 1.778 122.197 120.570 -0.252 0.000 2.362 171 I HA 0.415 4.585 4.170 0.001 0.000 0.289 171 I C -0.751 174.925 176.117 -0.735 0.000 0.994 171 I CA -0.879 60.148 61.300 -0.455 0.000 1.158 171 I CB 1.785 39.418 38.000 -0.613 0.000 1.315 171 I HN 0.280 nan 8.210 nan 0.000 0.451 172 V N 6.545 125.953 119.914 -0.844 0.000 2.394 172 V HA 0.277 4.398 4.120 0.001 0.000 0.282 172 V C -0.013 175.546 176.094 -0.893 0.000 1.031 172 V CA 0.002 61.833 62.300 -0.781 0.000 0.881 172 V CB 1.521 32.847 31.823 -0.829 0.000 0.982 172 V HN 0.611 nan 8.190 nan 0.000 0.451 173 F N 2.770 122.439 119.950 -0.467 0.000 2.727 173 F HA 0.305 4.833 4.527 0.001 0.000 0.302 173 F C 1.123 176.477 175.800 -0.743 0.000 1.107 173 F CA -0.216 57.521 58.000 -0.437 0.000 1.277 173 F CB 0.491 39.271 39.000 -0.366 0.000 1.079 173 F HN 0.684 nan 8.300 nan 0.000 0.594 174 N N -1.383 116.748 118.700 -0.948 0.000 3.116 174 N HA 0.041 4.782 4.740 0.001 0.000 0.244 174 N C 0.205 175.093 175.510 -1.037 0.000 1.485 174 N CA -0.513 51.720 53.050 -1.360 0.000 0.884 174 N CB 1.466 39.629 38.487 -0.539 0.000 1.415 174 N HN -0.048 nan 8.380 nan 0.000 0.524 175 Q N 0.099 119.539 119.800 -0.600 0.000 2.096 175 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 175 Q C 1.371 177.345 176.000 -0.043 0.000 0.982 175 Q CA 2.255 58.019 55.803 -0.065 0.000 0.850 175 Q CB -0.065 28.707 28.738 0.058 0.000 0.901 175 Q HN 0.645 nan 8.270 nan 0.000 0.422 176 E N -0.478 119.666 120.200 -0.093 0.000 2.209 176 E HA -0.121 4.229 4.350 0.001 0.000 0.196 176 E C 1.493 178.081 176.600 -0.021 0.000 0.993 176 E CA 1.506 57.881 56.400 -0.040 0.000 0.819 176 E CB -0.556 29.114 29.700 -0.050 0.000 0.745 176 E HN 0.470 nan 8.360 nan 0.000 0.477 177 G N -0.211 108.549 108.800 -0.067 0.000 2.920 177 G HA2 -0.075 3.886 3.960 0.001 0.000 0.208 177 G HA3 -0.075 3.886 3.960 0.001 0.000 0.208 177 G C 1.179 176.100 174.900 0.035 0.000 1.159 177 G CA 0.036 45.116 45.100 -0.033 0.000 0.784 177 G HN 0.295 nan 8.290 nan 0.000 0.535 178 L N 1.169 122.445 121.223 0.087 0.000 2.549 178 L HA -0.049 4.292 4.340 0.001 0.000 0.229 178 L C 2.097 179.057 176.870 0.149 0.000 1.158 178 L CA 0.283 55.224 54.840 0.168 0.000 0.842 178 L CB -0.281 41.901 42.059 0.205 0.000 0.952 178 L HN 0.340 nan 8.230 nan 0.000 0.452 179 N N 0.688 119.464 118.700 0.127 0.000 2.453 179 N HA -0.062 4.679 4.740 0.001 0.000 0.183 179 N C 0.995 176.610 175.510 0.175 0.000 1.041 179 N CA 0.705 53.832 53.050 0.128 0.000 0.900 179 N CB 0.003 38.555 38.487 0.108 0.000 0.961 179 N HN 0.293 nan 8.380 nan 0.000 0.443 183 P HA 0.421 nan 4.420 nan 0.000 0.277 183 P C -2.342 174.962 177.300 0.006 0.000 1.240 183 P CA -1.178 61.932 63.100 0.016 0.000 0.798 183 P CB 0.290 31.997 31.700 0.013 0.000 0.979 184 P HA 0.248 nan 4.420 nan 0.000 0.287 184 P C -0.452 176.844 177.300 -0.007 0.000 1.281 184 P CA -0.247 62.850 63.100 -0.006 0.000 0.781 184 P CB 0.392 32.083 31.700 -0.014 0.000 0.903 185 C N 1.196 120.497 119.300 0.002 0.000 3.154 185 C HA 0.805 5.266 4.460 0.001 0.000 0.312 185 C C -0.432 174.566 174.990 0.012 0.000 1.349 185 C CA -0.945 58.076 59.018 0.006 0.000 1.518 185 C CB 1.591 29.348 27.740 0.030 0.000 1.934 185 C HN 0.451 nan 8.230 nan 0.000 0.462 186 V N 2.168 122.098 119.914 0.026 0.000 2.555 186 V HA 0.795 4.916 4.120 0.001 0.000 0.302 186 V C -0.164 175.992 176.094 0.103 0.000 1.038 186 V CA -0.141 62.204 62.300 0.075 0.000 0.887 186 V CB 1.821 33.682 31.823 0.063 0.000 0.991 186 V HN 1.433 nan 8.190 nan 0.000 0.434 187 V N 4.132 124.086 119.914 0.067 0.000 2.667 187 V HA 0.767 4.888 4.120 0.001 0.000 0.308 187 V C -0.659 175.488 176.094 0.088 0.000 1.048 187 V CA -0.503 61.797 62.300 -0.001 0.000 0.928 187 V CB 1.498 33.073 31.823 -0.413 0.000 1.004 187 V HN 1.024 nan 8.190 nan 0.000 0.444 188 Q N 2.338 122.229 119.800 0.151 0.000 2.284 188 Q HA 0.406 4.747 4.340 0.001 0.000 0.269 188 Q C -1.255 174.854 176.000 0.181 0.000 1.026 188 Q CA -0.767 55.135 55.803 0.166 0.000 0.831 188 Q CB 2.045 30.869 28.738 0.144 0.000 1.322 188 Q HN 0.909 nan 8.270 nan 0.000 0.419 189 N N 2.393 121.174 118.700 0.135 0.000 2.412 189 N HA 0.014 4.754 4.740 0.001 0.000 0.258 189 N C -0.872 174.739 175.510 0.169 0.000 1.236 189 N CA 0.464 53.618 53.050 0.174 0.000 0.882 189 N CB 0.153 38.706 38.487 0.110 0.000 1.066 189 N HN 0.426 nan 8.380 nan 0.000 0.465 190 F N 3.428 123.440 119.950 0.104 0.000 2.504 190 F HA 0.235 4.762 4.527 0.001 0.000 0.369 190 F C 0.007 175.877 175.800 0.117 0.000 1.082 190 F CA -0.391 57.667 58.000 0.097 0.000 1.216 190 F CB 0.377 39.409 39.000 0.052 0.000 1.108 190 F HN 0.274 nan 8.300 nan 0.000 0.554 191 I N 6.150 126.544 120.570 -0.294 0.000 2.355 191 I HA 0.164 4.334 4.170 0.001 0.000 0.288 191 I C -0.255 175.876 176.117 0.024 0.000 0.999 191 I CA -0.738 60.528 61.300 -0.056 0.000 1.163 191 I CB 0.927 38.869 38.000 -0.096 0.000 1.316 191 I HN 0.575 nan 8.210 nan 0.000 0.454 192 N N 6.575 125.446 118.700 0.284 0.000 2.454 192 N HA 0.066 4.806 4.740 0.001 0.000 0.260 192 N C 0.492 176.121 175.510 0.199 0.000 1.218 192 N CA 0.186 53.414 53.050 0.296 0.000 0.904 192 N CB 0.440 39.065 38.487 0.230 0.000 1.065 192 N HN 0.617 nan 8.380 nan 0.000 0.462 193 H N 1.129 120.229 119.070 0.051 0.000 3.109 193 H HA 0.186 4.743 4.556 0.001 0.000 0.248 193 H C -0.538 174.839 175.328 0.082 0.000 1.177 193 H CA -0.507 55.573 56.048 0.052 0.000 0.977 193 H CB -0.238 29.525 29.762 0.002 0.000 2.165 193 H HN 0.536 nan 8.280 nan 0.000 0.693 194 N N 1.809 120.390 118.700 -0.199 0.000 2.735 194 N HA -0.203 4.537 4.740 0.001 0.000 0.248 194 N C 0.803 176.154 175.510 -0.265 0.000 1.083 194 N CA 1.122 54.013 53.050 -0.265 0.000 0.703 194 N CB -1.533 36.729 38.487 -0.375 0.000 1.005 194 N HN 0.838 nan 8.380 nan 0.000 0.550 195 A N -2.528 120.024 122.820 -0.447 0.000 2.799 195 A HA -0.228 4.092 4.320 0.001 0.000 0.287 195 A C 0.186 177.715 177.584 -0.092 0.000 1.484 195 A CA 1.300 53.157 52.037 -0.301 0.000 0.813 195 A CB -1.657 17.213 19.000 -0.216 0.000 1.009 195 A HN 0.468 nan 8.150 nan 0.000 0.545 196 V N -0.047 119.879 119.914 0.021 0.000 2.444 196 V HA 0.630 4.751 4.120 0.001 0.000 0.294 196 V C -0.038 175.965 176.094 -0.150 0.000 1.022 196 V CA -0.235 62.029 62.300 -0.060 0.000 0.850 196 V CB 1.597 33.386 31.823 -0.056 0.000 0.992 196 V HN 0.838 nan 8.190 nan 0.000 0.426 197 L N 5.789 126.861 121.223 -0.252 0.000 2.295 197 L HA 0.604 4.945 4.340 0.001 0.000 0.285 197 L C -1.144 175.440 176.870 -0.477 0.000 1.035 197 L CA -0.009 54.677 54.840 -0.256 0.000 0.806 197 L CB 1.095 43.086 42.059 -0.113 0.000 1.214 197 L HN 0.571 nan 8.230 nan 0.000 0.426 198 Y N 4.487 124.759 120.300 -0.047 0.000 2.504 198 Y HA 0.391 4.941 4.550 0.001 0.000 0.339 198 Y C 0.145 175.956 175.900 -0.148 0.000 0.974 198 Y CA -0.546 57.513 58.100 -0.069 0.000 1.232 198 Y CB 0.682 39.108 38.460 -0.057 0.000 1.108 198 Y HN 0.400 nan 8.280 nan 0.000 0.509 199 K N 3.228 123.555 120.400 -0.121 0.000 2.316 199 K HA 0.320 4.641 4.320 0.001 0.000 0.289 199 K C -0.728 175.618 176.600 -0.423 0.000 1.070 199 K CA -0.439 55.612 56.287 -0.395 0.000 0.928 199 K CB 1.091 33.213 32.500 -0.629 0.000 1.039 199 K HN 0.337 nan 8.250 nan 0.000 0.480 200 V N 5.663 125.340 119.914 -0.395 0.000 2.368 200 V HA 0.194 4.315 4.120 0.001 0.000 0.266 200 V C -0.343 175.499 176.094 -0.419 0.000 1.045 200 V CA -0.431 61.692 62.300 -0.294 0.000 0.899 200 V CB -0.201 31.445 31.823 -0.295 0.000 1.006 200 V HN 0.540 nan 8.190 nan 0.000 0.470 201 F N 4.176 124.087 119.950 -0.066 0.000 2.371 201 F HA 0.460 4.988 4.527 0.001 0.000 0.363 201 F C 0.247 176.062 175.800 0.024 0.000 1.122 201 F CA -0.576 57.353 58.000 -0.120 0.000 1.129 201 F CB 1.515 40.501 39.000 -0.024 0.000 1.173 201 F HN 0.204 nan 8.300 nan 0.000 0.489 202 V N 5.024 124.930 119.914 -0.013 0.000 2.427 202 V HA 0.355 4.475 4.120 0.001 0.000 0.286 202 V C -0.247 175.882 176.094 0.058 0.000 1.034 202 V CA -0.731 61.486 62.300 -0.139 0.000 0.893 202 V CB 1.669 32.979 31.823 -0.855 0.000 0.982 202 V HN 0.414 nan 8.190 nan 0.000 0.452 203 V N 5.052 124.997 119.914 0.052 0.000 2.315 203 V HA 0.637 4.758 4.120 0.001 0.000 0.265 203 V C 1.027 176.995 176.094 -0.211 0.000 1.019 203 V CA 0.434 62.692 62.300 -0.070 0.000 0.824 203 V CB 0.015 31.783 31.823 -0.091 0.000 1.072 203 V HN 1.211 nan 8.190 nan 0.000 0.448 204 G N 4.650 113.236 108.800 -0.357 0.000 2.672 204 G HA2 -0.365 3.596 3.960 0.001 0.000 0.332 204 G HA3 -0.365 3.596 3.960 0.001 0.000 0.332 204 G C 0.699 175.559 174.900 -0.067 0.000 1.213 204 G CA 1.031 45.854 45.100 -0.461 0.000 0.980 204 G HN 0.614 nan 8.290 nan 0.000 0.548 205 E N 1.351 121.566 120.200 0.025 0.000 2.482 205 E HA 0.381 4.732 4.350 0.001 0.000 0.196 205 E C 0.978 177.612 176.600 0.056 0.000 1.047 205 E CA 0.865 57.311 56.400 0.077 0.000 0.869 205 E CB 0.313 30.086 29.700 0.120 0.000 0.836 205 E HN 0.338 nan 8.360 nan 0.000 0.520 206 S N -0.301 115.421 115.700 0.035 0.000 2.566 206 S HA 0.626 5.097 4.470 0.001 0.000 0.298 206 S C -1.011 173.634 174.600 0.074 0.000 1.083 206 S CA -0.931 57.266 58.200 -0.005 0.000 0.978 206 S CB 0.926 64.105 63.200 -0.035 0.000 1.073 206 S HN 0.261 nan 8.310 nan 0.000 0.491 207 Y N -1.264 119.043 120.300 0.010 0.000 2.615 207 Y HA 0.845 5.396 4.550 0.001 0.000 0.341 207 Y C -0.847 175.093 175.900 0.067 0.000 1.089 207 Y CA -0.964 57.153 58.100 0.028 0.000 1.049 207 Y CB 0.936 39.380 38.460 -0.027 0.000 1.296 207 Y HN 0.417 nan 8.280 nan 0.000 0.470 208 T N 2.088 116.848 114.554 0.343 0.000 2.881 208 T HA 0.533 4.883 4.350 0.001 0.000 0.290 208 T C -1.312 173.605 174.700 0.363 0.000 1.000 208 T CA -0.684 61.579 62.100 0.271 0.000 0.978 208 T CB 1.602 70.617 68.868 0.245 0.000 0.997 208 T HN 0.621 nan 8.240 nan 0.000 0.443 209 V N 3.674 123.769 119.914 0.301 0.000 2.407 209 V HA 0.508 4.628 4.120 0.001 0.000 0.278 209 V C -0.192 176.030 176.094 0.213 0.000 1.037 209 V CA -0.574 61.864 62.300 0.230 0.000 0.900 209 V CB 1.469 33.422 31.823 0.217 0.000 0.983 209 V HN 0.687 nan 8.190 nan 0.000 0.459 210 V N 5.291 125.318 119.914 0.188 0.000 2.407 210 V HA 0.343 4.463 4.120 0.001 0.000 0.291 210 V C -0.031 176.123 176.094 0.100 0.000 1.018 210 V CA -0.696 61.717 62.300 0.188 0.000 0.842 210 V CB 1.653 33.672 31.823 0.326 0.000 0.996 210 V HN 0.918 nan 8.190 nan 0.000 0.426 211 Q N 4.568 124.413 119.800 0.076 0.000 2.332 211 Q HA 0.481 4.821 4.340 0.001 0.000 0.263 211 Q C -0.453 175.524 176.000 -0.038 0.000 0.979 211 Q CA -0.169 55.609 55.803 -0.042 0.000 0.885 211 Q CB 1.100 29.819 28.738 -0.032 0.000 1.218 211 Q HN 0.483 nan 8.270 nan 0.000 0.405 212 R N 1.953 122.396 120.500 -0.096 0.000 2.836 212 R HA 0.536 4.877 4.340 0.001 0.000 0.269 212 R C -2.630 173.638 176.300 -0.053 0.000 1.010 212 R CA -2.391 53.682 56.100 -0.044 0.000 0.930 212 R CB 0.825 31.110 30.300 -0.024 0.000 1.218 212 R HN 0.441 nan 8.270 nan 0.000 0.473 213 P HA 0.191 nan 4.420 nan 0.000 0.272 213 P C -0.610 176.693 177.300 0.004 0.000 1.240 213 P CA 0.001 63.094 63.100 -0.013 0.000 0.791 213 P CB 0.751 32.451 31.700 0.001 0.000 0.978 214 S N -0.188 115.521 115.700 0.015 0.000 2.611 214 S HA 0.400 4.870 4.470 0.001 0.000 0.268 214 S C -1.299 173.334 174.600 0.055 0.000 1.156 214 S CA -0.733 57.518 58.200 0.085 0.000 0.817 214 S CB 0.198 63.529 63.200 0.219 0.000 1.122 214 S HN 0.217 nan 8.310 nan 0.000 0.466 215 L N 3.225 124.528 121.223 0.134 0.000 2.485 215 L HA 0.242 4.583 4.340 0.001 0.000 0.275 215 L C 0.959 177.838 176.870 0.015 0.000 1.207 215 L CA -0.097 54.821 54.840 0.129 0.000 0.855 215 L CB 0.192 42.480 42.059 0.381 0.000 1.114 215 L HN 0.684 nan 8.230 nan 0.000 0.485 216 K N 2.341 122.677 120.400 -0.107 0.000 2.156 216 K HA 0.142 4.463 4.320 0.001 0.000 0.242 216 K C -0.356 176.047 176.600 -0.328 0.000 1.033 216 K CA -0.758 55.346 56.287 -0.304 0.000 0.878 216 K CB 0.358 32.604 32.500 -0.425 0.000 1.057 216 K HN 0.387 nan 8.250 nan 0.000 0.505 217 N N 0.142 118.640 118.700 -0.338 0.000 2.525 217 N HA 0.231 4.972 4.740 0.001 0.000 0.271 217 N C -0.805 174.406 175.510 -0.498 0.000 1.194 217 N CA 0.035 52.972 53.050 -0.188 0.000 0.964 217 N CB 0.140 38.557 38.487 -0.118 0.000 1.126 217 N HN 0.371 nan 8.380 nan 0.000 0.452 224 D N 1.955 122.277 120.400 -0.131 0.000 2.319 224 D HA 0.065 4.706 4.640 0.001 0.000 0.230 224 D C 0.997 177.212 176.300 -0.142 0.000 1.094 224 D CA -0.107 53.819 54.000 -0.123 0.000 0.856 224 D CB 0.324 41.071 40.800 -0.088 0.000 0.915 224 D HN 0.576 nan 8.370 nan 0.000 0.517 225 R N 0.086 120.457 120.500 -0.216 0.000 2.738 225 R HA 0.223 4.564 4.340 0.001 0.000 0.268 225 R C -0.049 176.147 176.300 -0.173 0.000 1.062 225 R CA -0.354 55.598 56.100 -0.247 0.000 1.158 225 R CB 0.540 30.574 30.300 -0.444 0.000 1.046 225 R HN 0.012 nan 8.270 nan 0.000 0.493 226 E N 1.002 121.136 120.200 -0.110 0.000 2.404 226 E HA 0.050 4.400 4.350 0.001 0.000 0.261 226 E C -0.300 176.315 176.600 0.025 0.000 1.074 226 E CA -0.135 56.255 56.400 -0.017 0.000 0.917 226 E CB 0.838 30.554 29.700 0.027 0.000 0.965 226 E HN 0.517 nan 8.360 nan 0.000 0.433 227 S N 1.185 116.918 115.700 0.055 0.000 2.579 227 S HA 0.128 4.598 4.470 0.001 0.000 0.275 227 S C 0.308 174.854 174.600 -0.090 0.000 1.345 227 S CA -0.252 57.920 58.200 -0.048 0.000 1.031 227 S CB 0.297 63.337 63.200 -0.267 0.000 0.892 227 S HN 0.284 nan 8.310 nan 0.000 0.529 228 I N 2.392 122.873 120.570 -0.148 0.000 2.359 228 I HA 0.365 4.535 4.170 0.001 0.000 0.294 228 I C -1.053 174.935 176.117 -0.214 0.000 0.987 228 I CA -0.298 60.988 61.300 -0.023 0.000 1.225 228 I CB 0.809 38.868 38.000 0.100 0.000 1.366 228 I HN 0.433 nan 8.210 nan 0.000 0.466 229 F N 7.025 127.091 119.950 0.194 0.000 2.458 229 F HA 0.588 5.116 4.527 0.001 0.000 0.336 229 F C -0.129 175.826 175.800 0.259 0.000 1.114 229 F CA -0.695 57.395 58.000 0.150 0.000 0.987 229 F CB 1.347 40.388 39.000 0.068 0.000 1.130 229 F HN 0.260 nan 8.300 nan 0.000 0.458 230 F N 0.594 120.666 119.950 0.203 0.000 2.685 230 F HA 0.554 5.081 4.527 0.001 0.000 0.315 230 F C -1.614 174.282 175.800 0.160 0.000 1.126 230 F CA -1.186 56.913 58.000 0.166 0.000 0.950 230 F CB 1.516 40.599 39.000 0.140 0.000 1.360 230 F HN 0.337 nan 8.300 nan 0.000 0.469 231 N N 0.636 119.509 118.700 0.289 0.000 2.392 231 N HA 0.183 4.923 4.740 0.001 0.000 0.283 231 N C 0.465 176.183 175.510 0.347 0.000 1.003 231 N CA 0.224 53.383 53.050 0.180 0.000 0.892 231 N CB 2.179 40.806 38.487 0.233 0.000 1.193 231 N HN 0.905 nan 8.380 nan 0.000 0.487 232 S N 2.842 118.668 115.700 0.209 0.000 2.447 232 S HA -0.159 4.311 4.470 0.001 0.000 0.233 232 S C 0.921 175.609 174.600 0.147 0.000 1.006 232 S CA 0.972 59.345 58.200 0.288 0.000 0.957 232 S CB -0.615 62.699 63.200 0.190 0.000 0.773 232 S HN 0.759 nan 8.310 nan 0.000 0.507 233 H N 1.068 120.184 119.070 0.076 0.000 2.556 233 H HA 0.319 4.875 4.556 0.001 0.000 0.268 233 H C 1.017 176.382 175.328 0.061 0.000 0.996 233 H CA 0.340 56.400 56.048 0.019 0.000 1.157 233 H CB -1.508 28.215 29.762 -0.065 0.000 1.355 233 H HN 0.627 nan 8.280 nan 0.000 0.597 234 N N -0.149 118.704 118.700 0.256 0.000 2.336 234 N HA 0.060 4.801 4.740 0.001 0.000 0.189 234 N C 0.588 176.183 175.510 0.142 0.000 1.113 234 N CA 0.287 53.444 53.050 0.178 0.000 0.858 234 N CB 0.715 39.316 38.487 0.190 0.000 0.970 234 N HN 0.125 nan 8.380 nan 0.000 0.471 235 V N -1.163 118.846 119.914 0.158 0.000 2.854 235 V HA 0.115 4.236 4.120 0.001 0.000 0.236 235 V C 1.036 177.174 176.094 0.073 0.000 1.157 235 V CA 0.874 63.235 62.300 0.102 0.000 1.187 235 V CB 0.767 32.654 31.823 0.107 0.000 0.949 235 V HN 0.002 nan 8.190 nan 0.000 0.488 236 S N -0.235 115.515 115.700 0.082 0.000 2.843 236 S HA 0.296 4.766 4.470 0.001 0.000 0.249 236 S C 0.270 174.901 174.600 0.051 0.000 1.047 236 S CA -0.427 57.804 58.200 0.052 0.000 1.042 236 S CB 0.177 63.402 63.200 0.041 0.000 0.936 236 S HN 0.236 nan 8.310 nan 0.000 0.531 237 K N 2.028 122.467 120.400 0.065 0.000 2.107 237 K HA 0.299 4.619 4.320 0.001 0.000 0.251 237 K C -1.952 174.676 176.600 0.047 0.000 1.012 237 K CA -2.171 54.153 56.287 0.062 0.000 0.920 237 K CB 0.015 32.556 32.500 0.068 0.000 1.033 237 K HN -0.160 nan 8.250 nan 0.000 0.478 238 P HA -0.162 nan 4.420 nan 0.000 0.216 238 P C 0.350 177.666 177.300 0.026 0.000 1.153 238 P CA 1.512 64.633 63.100 0.036 0.000 0.858 238 P CB 0.362 32.080 31.700 0.030 0.000 0.789 239 E N -1.326 118.889 120.200 0.025 0.000 2.476 239 E HA 0.144 4.495 4.350 0.001 0.000 0.196 239 E C 0.178 176.792 176.600 0.023 0.000 1.029 239 E CA 0.073 56.485 56.400 0.020 0.000 0.896 239 E CB -0.157 29.553 29.700 0.016 0.000 1.012 239 E HN 0.148 nan 8.360 nan 0.000 0.475 240 S N 1.301 117.020 115.700 0.031 0.000 2.563 240 S HA 0.131 4.601 4.470 0.001 0.000 0.294 240 S C 0.269 174.883 174.600 0.023 0.000 1.279 240 S CA 0.302 58.524 58.200 0.036 0.000 1.069 240 S CB 0.484 63.714 63.200 0.049 0.000 0.828 240 S HN 0.067 nan 8.310 nan 0.000 0.497 241 S N 1.876 117.590 115.700 0.023 0.000 2.652 241 S HA 0.612 5.082 4.470 0.001 0.000 0.273 241 S C -0.848 173.761 174.600 0.014 0.000 1.172 241 S CA -0.411 57.796 58.200 0.011 0.000 1.009 241 S CB 0.601 63.805 63.200 0.008 0.000 1.094 241 S HN 0.986 nan 8.310 nan 0.000 0.471 242 S N 2.257 117.961 115.700 0.006 0.000 2.611 242 S HA 0.425 4.895 4.470 0.001 0.000 0.268 242 S C 1.041 175.636 174.600 -0.008 0.000 1.156 242 S CA -0.205 58.001 58.200 0.010 0.000 0.817 242 S CB 0.378 63.595 63.200 0.028 0.000 1.122 242 S HN 1.512 nan 8.310 nan 0.000 0.466 243 V N 0.145 120.056 119.914 -0.005 0.000 2.568 243 V HA -0.048 4.073 4.120 0.001 0.000 0.253 243 V C 2.049 178.122 176.094 -0.034 0.000 1.072 243 V CA 1.716 64.003 62.300 -0.022 0.000 1.084 243 V CB -1.463 30.353 31.823 -0.011 0.000 0.676 243 V HN 0.753 nan 8.190 nan 0.000 0.469 244 L N 1.477 122.693 121.223 -0.013 0.000 2.265 244 L HA -0.077 4.263 4.340 0.001 0.000 0.215 244 L C 2.544 179.376 176.870 -0.063 0.000 1.117 244 L CA 1.948 56.776 54.840 -0.021 0.000 0.782 244 L CB -0.748 41.278 42.059 -0.054 0.000 0.914 244 L HN 0.717 nan 8.230 nan 0.000 0.441 245 T N -5.321 109.198 114.554 -0.059 0.000 3.044 245 T HA 0.129 4.480 4.350 0.001 0.000 0.260 245 T C 0.550 175.199 174.700 -0.085 0.000 1.019 245 T CA -0.370 61.692 62.100 -0.064 0.000 0.921 245 T CB 0.086 68.934 68.868 -0.032 0.000 1.053 245 T HN 0.147 nan 8.240 nan 0.000 0.533 246 E N 1.823 121.967 120.200 -0.094 0.000 2.052 246 E HA 0.320 4.670 4.350 0.001 0.000 0.283 246 E C -0.606 175.909 176.600 -0.142 0.000 1.071 246 E CA -0.385 55.955 56.400 -0.099 0.000 0.851 246 E CB 0.879 30.534 29.700 -0.077 0.000 1.066 246 E HN 0.372 nan 8.360 nan 0.000 0.396 247 L N 4.188 125.320 121.223 -0.152 0.000 2.410 247 L HA 0.001 4.341 4.340 0.001 0.000 0.273 247 L C 0.657 177.425 176.870 -0.169 0.000 1.144 247 L CA -0.100 54.625 54.840 -0.191 0.000 0.863 247 L CB 0.680 42.614 42.059 -0.209 0.000 1.140 247 L HN 0.644 nan 8.230 nan 0.000 0.463 248 D N 3.778 124.070 120.400 -0.180 0.000 2.097 248 D HA -0.077 4.563 4.640 0.001 0.000 0.197 248 D C 0.326 176.548 176.300 -0.131 0.000 0.984 248 D CA 1.394 55.308 54.000 -0.144 0.000 0.826 248 D CB 0.282 40.996 40.800 -0.144 0.000 0.973 248 D HN 0.556 nan 8.370 nan 0.000 0.460 249 K N -0.629 119.681 120.400 -0.150 0.000 2.587 249 K HA 0.361 4.682 4.320 0.001 0.000 0.276 249 K C -1.068 175.414 176.600 -0.196 0.000 0.956 249 K CA -0.724 55.475 56.287 -0.148 0.000 0.857 249 K CB 1.168 33.603 32.500 -0.108 0.000 1.431 249 K HN -0.203 nan 8.250 nan 0.000 0.420 250 I N 1.998 122.427 120.570 -0.235 0.000 2.683 250 I HA 0.018 4.189 4.170 0.001 0.000 0.286 250 I C -0.052 175.957 176.117 -0.181 0.000 1.175 250 I CA 0.604 61.712 61.300 -0.321 0.000 1.429 250 I CB 0.376 38.135 38.000 -0.401 0.000 1.371 250 I HN 0.536 nan 8.210 nan 0.000 0.569 251 E N 3.828 123.936 120.200 -0.153 0.000 2.317 251 E HA 0.572 4.922 4.350 0.001 0.000 0.270 251 E C 0.289 176.877 176.600 -0.020 0.000 0.885 251 E CA -0.513 55.847 56.400 -0.068 0.000 0.760 251 E CB 1.999 31.666 29.700 -0.055 0.000 1.227 251 E HN 0.791 nan 8.360 nan 0.000 0.434 252 G N 0.690 109.497 108.800 0.012 0.000 2.574 252 G HA2 -0.297 3.663 3.960 0.001 0.000 0.282 252 G HA3 -0.297 3.663 3.960 0.001 0.000 0.282 252 G C -0.200 174.747 174.900 0.078 0.000 1.257 252 G CA -0.227 44.898 45.100 0.042 0.000 0.956 252 G HN 0.443 nan 8.290 nan 0.000 0.560 253 V N 0.791 120.759 119.914 0.091 0.000 2.508 253 V HA 0.492 4.613 4.120 0.001 0.000 0.281 253 V C -0.056 176.162 176.094 0.207 0.000 1.041 253 V CA 0.519 62.885 62.300 0.110 0.000 1.016 253 V CB 1.020 32.881 31.823 0.064 0.000 0.984 253 V HN 0.861 nan 8.190 nan 0.000 0.478 254 F N 5.327 125.280 119.950 0.006 0.000 2.646 254 F HA 0.602 5.129 4.527 0.001 0.000 0.364 254 F C -0.251 175.558 175.800 0.015 0.000 1.137 254 F CA -0.522 57.489 58.000 0.019 0.000 1.085 254 F CB 0.824 39.835 39.000 0.019 0.000 1.331 254 F HN 0.460 nan 8.300 nan 0.000 0.472 255 E N 3.896 123.952 120.200 -0.239 0.000 2.367 255 E HA 0.423 4.774 4.350 0.001 0.000 0.273 255 E C -0.666 175.714 176.600 -0.367 0.000 0.903 255 E CA -1.039 55.187 56.400 -0.290 0.000 0.764 255 E CB 2.558 32.157 29.700 -0.169 0.000 1.252 255 E HN 0.582 nan 8.360 nan 0.000 0.446 256 R N 1.485 121.765 120.500 -0.367 0.000 2.582 256 R HA 0.293 4.634 4.340 0.001 0.000 0.271 256 R C -1.865 174.136 176.300 -0.498 0.000 1.078 256 R CA -1.343 54.453 56.100 -0.507 0.000 1.127 256 R CB -0.081 30.032 30.300 -0.313 0.000 1.038 256 R HN 0.247 nan 8.270 nan 0.000 0.500 257 P HA -0.051 nan 4.420 nan 0.000 0.270 257 P C -0.580 176.720 177.300 -0.001 0.000 1.223 257 P CA -0.142 62.782 63.100 -0.293 0.000 0.785 257 P CB 0.694 32.235 31.700 -0.265 0.000 0.923 258 S N 0.606 116.494 115.700 0.313 0.000 2.489 258 S HA 0.079 4.550 4.470 0.001 0.000 0.277 258 S C 0.980 175.583 174.600 0.005 0.000 1.230 258 S CA -0.521 57.732 58.200 0.090 0.000 1.053 258 S CB -0.302 62.940 63.200 0.069 0.000 0.955 258 S HN 0.243 nan 8.310 nan 0.000 0.488 259 D N 3.521 123.940 120.400 0.032 0.000 2.178 259 D HA -0.130 4.511 4.640 0.001 0.000 0.201 259 D C 1.603 177.924 176.300 0.035 0.000 0.980 259 D CA 1.040 55.090 54.000 0.083 0.000 0.842 259 D CB 0.005 40.895 40.800 0.150 0.000 0.948 259 D HN 0.878 nan 8.370 nan 0.000 0.472 260 E N 0.722 120.922 120.200 -0.000 0.000 2.058 260 E HA -0.158 4.193 4.350 0.001 0.000 0.194 260 E C 2.142 178.690 176.600 -0.086 0.000 0.997 260 E CA 0.910 57.296 56.400 -0.024 0.000 0.801 260 E CB 0.187 29.872 29.700 -0.025 0.000 0.746 260 E HN 0.000 nan 8.360 nan 0.000 0.450 261 V N 1.281 121.091 119.914 -0.174 0.000 2.295 261 V HA -0.273 3.848 4.120 0.001 0.000 0.246 261 V C 2.407 178.338 176.094 -0.272 0.000 1.049 261 V CA 1.747 63.864 62.300 -0.305 0.000 1.024 261 V CB -0.419 30.981 31.823 -0.705 0.000 0.648 261 V HN 0.337 nan 8.190 nan 0.000 0.447 262 I N -0.535 119.875 120.570 -0.268 0.000 2.226 262 I HA -0.256 3.915 4.170 0.001 0.000 0.245 262 I C 2.772 178.722 176.117 -0.278 0.000 1.100 262 I CA 1.603 62.701 61.300 -0.337 0.000 1.374 262 I CB -0.459 37.222 38.000 -0.531 0.000 1.057 262 I HN 0.209 nan 8.210 nan 0.000 0.413 263 R N 0.825 121.249 120.500 -0.126 0.000 2.096 263 R HA -0.215 4.126 4.340 0.001 0.000 0.235 263 R C 2.224 178.511 176.300 -0.022 0.000 1.127 263 R CA 1.890 57.987 56.100 -0.005 0.000 0.968 263 R CB -0.381 29.966 30.300 0.078 0.000 0.861 263 R HN 0.609 nan 8.270 nan 0.000 0.440 264 E N 0.813 120.983 120.200 -0.052 0.000 2.107 264 E HA -0.151 4.200 4.350 0.001 0.000 0.191 264 E C 2.012 178.597 176.600 -0.025 0.000 0.982 264 E CA 0.766 57.146 56.400 -0.033 0.000 0.809 264 E CB -0.345 29.325 29.700 -0.050 0.000 0.756 264 E HN 0.265 nan 8.360 nan 0.000 0.459 265 L N 1.347 122.534 121.223 -0.060 0.000 2.017 265 L HA -0.182 4.159 4.340 0.001 0.000 0.208 265 L C 2.945 179.833 176.870 0.029 0.000 1.073 265 L CA 1.482 56.302 54.840 -0.032 0.000 0.745 265 L CB -0.519 41.494 42.059 -0.077 0.000 0.894 265 L HN 0.245 nan 8.230 nan 0.000 0.432 266 S N -0.219 115.487 115.700 0.010 0.000 2.353 266 S HA -0.219 4.251 4.470 0.001 0.000 0.222 266 S C 2.167 176.855 174.600 0.146 0.000 1.035 266 S CA 1.354 59.624 58.200 0.116 0.000 1.025 266 S CB -0.124 63.091 63.200 0.026 0.000 0.902 266 S HN 0.283 nan 8.310 nan 0.000 0.440 267 R N 0.479 121.029 120.500 0.084 0.000 2.083 267 R HA -0.064 4.277 4.340 0.001 0.000 0.237 267 R C 2.661 179.003 176.300 0.071 0.000 1.137 267 R CA 1.408 57.556 56.100 0.080 0.000 0.951 267 R CB -0.680 29.654 30.300 0.058 0.000 0.851 267 R HN 0.538 nan 8.270 nan 0.000 0.434 268 A N 1.008 123.865 122.820 0.061 0.000 1.873 268 A HA -0.120 4.200 4.320 0.001 0.000 0.215 268 A C 2.184 179.783 177.584 0.025 0.000 1.186 268 A CA 1.120 53.193 52.037 0.060 0.000 0.616 268 A CB -0.486 18.557 19.000 0.073 0.000 0.823 268 A HN 0.174 nan 8.150 nan 0.000 0.442 269 L N -1.155 120.078 121.223 0.016 0.000 2.056 269 L HA -0.157 4.183 4.340 0.001 0.000 0.207 269 L C 2.878 179.660 176.870 -0.147 0.000 1.078 269 L CA 1.371 56.164 54.840 -0.077 0.000 0.749 269 L CB -0.430 41.580 42.059 -0.081 0.000 0.901 269 L HN 0.329 nan 8.230 nan 0.000 0.433 270 R N -0.558 119.914 120.500 -0.045 0.000 2.075 270 R HA -0.198 4.143 4.340 0.001 0.000 0.232 270 R C 2.317 178.607 176.300 -0.017 0.000 1.126 270 R CA 1.319 57.396 56.100 -0.038 0.000 0.963 270 R CB -0.242 30.121 30.300 0.105 0.000 0.858 270 R HN 0.225 nan 8.270 nan 0.000 0.435 271 Q N 0.407 120.214 119.800 0.012 0.000 2.123 271 Q HA -0.025 4.316 4.340 0.001 0.000 0.199 271 Q C 1.826 177.820 176.000 -0.009 0.000 0.966 271 Q CA 1.799 57.613 55.803 0.018 0.000 0.845 271 Q CB -0.041 28.720 28.738 0.039 0.000 0.907 271 Q HN 0.336 nan 8.270 nan 0.000 0.439 272 A N -0.371 122.432 122.820 -0.030 0.000 1.898 272 A HA -0.019 4.301 4.320 0.001 0.000 0.214 272 A C 1.973 179.521 177.584 -0.060 0.000 1.183 272 A CA 0.963 52.969 52.037 -0.051 0.000 0.622 272 A CB -0.444 18.520 19.000 -0.060 0.000 0.824 272 A HN 0.428 nan 8.150 nan 0.000 0.444 273 L N -1.865 119.306 121.223 -0.087 0.000 2.354 273 L HA 0.162 4.502 4.340 0.001 0.000 0.212 273 L C 1.725 178.553 176.870 -0.071 0.000 1.091 273 L CA 0.891 55.672 54.840 -0.099 0.000 0.828 273 L CB -0.049 41.906 42.059 -0.173 0.000 0.973 273 L HN 0.618 nan 8.230 nan 0.000 0.461 274 G N 0.587 109.351 108.800 -0.058 0.000 2.148 274 G HA2 -0.258 3.703 3.960 0.001 0.000 0.254 274 G HA3 -0.258 3.703 3.960 0.001 0.000 0.254 274 G C 0.354 175.245 174.900 -0.015 0.000 0.981 274 G CA 0.385 45.478 45.100 -0.011 0.000 0.670 274 G HN 0.286 nan 8.290 nan 0.000 0.528 275 V N -1.603 118.243 119.914 -0.113 0.000 3.083 275 V HA 0.882 5.003 4.120 0.001 0.000 0.306 275 V C 1.072 177.166 176.094 -0.001 0.000 1.077 275 V CA 0.952 63.178 62.300 -0.124 0.000 1.073 275 V CB 1.581 33.167 31.823 -0.394 0.000 1.081 275 V HN 1.286 nan 8.190 nan 0.000 0.474 276 S N 0.893 116.680 115.700 0.145 0.000 2.590 276 S HA 0.332 4.802 4.470 0.001 0.000 0.281 276 S C 0.120 174.856 174.600 0.227 0.000 1.068 276 S CA -0.259 58.041 58.200 0.166 0.000 1.193 276 S CB -0.249 62.938 63.200 -0.021 0.000 1.040 276 S HN 0.591 nan 8.310 nan 0.000 0.544 277 L N 3.573 124.932 121.223 0.227 0.000 2.335 277 L HA 0.746 5.086 4.340 0.001 0.000 0.268 277 L C -0.902 176.184 176.870 0.360 0.000 1.037 277 L CA -0.747 54.175 54.840 0.136 0.000 0.895 277 L CB 0.471 42.359 42.059 -0.285 0.000 1.266 277 L HN 0.551 nan 8.230 nan 0.000 0.439 278 F N -0.046 119.983 119.950 0.132 0.000 2.741 278 F HA 0.932 5.459 4.527 0.000 0.000 0.313 278 F C -0.280 175.544 175.800 0.040 0.000 1.153 278 F CA -1.007 57.040 58.000 0.079 0.000 0.931 278 F CB 1.496 40.517 39.000 0.035 0.000 1.335 278 F HN 0.167 nan 8.300 nan 0.000 0.460 279 G N 0.943 109.724 108.800 -0.032 0.000 2.524 279 G HA2 0.705 4.666 3.960 0.001 0.000 0.310 279 G HA3 0.705 4.666 3.960 0.001 0.000 0.310 279 G C -1.839 172.994 174.900 -0.111 0.000 1.279 279 G CA -1.103 43.835 45.100 -0.269 0.000 0.974 279 G HN 0.777 nan 8.290 nan 0.000 0.484 280 I N 1.250 121.692 120.570 -0.213 0.000 2.406 280 I HA 0.264 4.434 4.170 0.001 0.000 0.290 280 I C -1.106 174.909 176.117 -0.170 0.000 0.999 280 I CA -0.899 60.344 61.300 -0.096 0.000 1.124 280 I CB 2.215 40.167 38.000 -0.080 0.000 1.289 280 I HN 0.187 nan 8.210 nan 0.000 0.441 281 D N 7.459 127.787 120.400 -0.121 0.000 2.313 281 D HA 0.507 5.148 4.640 0.001 0.000 0.239 281 D C -0.295 175.947 176.300 -0.096 0.000 1.142 281 D CA 0.100 54.022 54.000 -0.130 0.000 0.847 281 D CB 1.630 42.367 40.800 -0.106 0.000 1.082 281 D HN 0.301 nan 8.370 nan 0.000 0.480 282 I N 3.548 124.083 120.570 -0.057 0.000 2.474 282 I HA 0.421 4.592 4.170 0.001 0.000 0.294 282 I C 0.274 176.412 176.117 0.035 0.000 1.005 282 I CA -0.987 60.308 61.300 -0.008 0.000 1.113 282 I CB 1.574 39.601 38.000 0.045 0.000 1.289 282 I HN 0.212 nan 8.210 nan 0.000 0.436 283 I N 3.717 124.260 120.570 -0.046 0.000 2.846 283 I HA 0.573 4.743 4.170 0.001 0.000 0.307 283 I C -1.011 175.113 176.117 0.011 0.000 1.053 283 I CA -0.943 60.333 61.300 -0.041 0.000 1.050 283 I CB 2.376 40.109 38.000 -0.444 0.000 1.239 283 I HN 0.242 nan 8.210 nan 0.000 0.439 284 I N 3.762 124.400 120.570 0.113 0.000 2.328 284 I HA 0.225 4.395 4.170 0.001 0.000 0.287 284 I C -0.007 176.163 176.117 0.088 0.000 1.012 284 I CA -0.216 61.095 61.300 0.019 0.000 1.195 284 I CB 0.646 38.642 38.000 -0.006 0.000 1.350 284 I HN 0.694 nan 8.210 nan 0.000 0.464 285 N N 6.064 124.783 118.700 0.031 0.000 2.440 285 N HA -0.089 4.651 4.740 0.001 0.000 0.265 285 N C 0.970 176.525 175.510 0.075 0.000 1.239 285 N CA 0.258 53.342 53.050 0.058 0.000 0.909 285 N CB 0.576 39.079 38.487 0.027 0.000 1.066 285 N HN 0.512 nan 8.380 nan 0.000 0.474 286 N N 3.419 122.181 118.700 0.103 0.000 2.515 286 N HA -0.103 4.637 4.740 0.001 0.000 0.185 286 N C 0.547 176.101 175.510 0.073 0.000 1.109 286 N CA 0.930 54.038 53.050 0.098 0.000 0.903 286 N CB 0.004 38.548 38.487 0.095 0.000 0.969 286 N HN 0.638 nan 8.380 nan 0.000 0.450 287 Q N -0.630 119.211 119.800 0.067 0.000 2.376 287 Q HA 0.069 4.410 4.340 0.001 0.000 0.206 287 Q C 0.847 176.873 176.000 0.044 0.000 0.921 287 Q CA 1.477 57.313 55.803 0.055 0.000 0.911 287 Q CB 0.398 29.172 28.738 0.059 0.000 1.032 287 Q HN 0.671 nan 8.270 nan 0.000 0.510 288 T N -5.543 109.035 114.554 0.040 0.000 2.969 288 T HA 0.302 4.653 4.350 0.001 0.000 0.258 288 T C 1.396 176.109 174.700 0.021 0.000 0.962 288 T CA 0.491 62.609 62.100 0.030 0.000 0.903 288 T CB 0.867 69.753 68.868 0.030 0.000 1.177 288 T HN 0.299 nan 8.240 nan 0.000 0.511 289 G N 1.745 110.554 108.800 0.014 0.000 2.189 289 G HA2 -0.293 3.667 3.960 0.001 0.000 0.267 289 G HA3 -0.293 3.667 3.960 0.001 0.000 0.267 289 G C -0.054 174.807 174.900 -0.064 0.000 0.975 289 G CA 0.476 45.563 45.100 -0.022 0.000 0.644 289 G HN 0.730 nan 8.290 nan 0.000 0.537 290 Q N 0.318 120.108 119.800 -0.016 0.000 2.394 290 Q HA 0.338 4.678 4.340 0.001 0.000 0.248 290 Q C 0.294 176.272 176.000 -0.036 0.000 0.992 290 Q CA -0.280 55.538 55.803 0.024 0.000 0.888 290 Q CB 0.499 29.267 28.738 0.049 0.000 1.257 290 Q HN 0.637 nan 8.270 nan 0.000 0.462 291 H N 0.141 119.190 119.070 -0.036 0.000 2.646 291 H HA 0.399 4.955 4.556 0.001 0.000 0.325 291 H C -0.763 174.531 175.328 -0.057 0.000 1.075 291 H CA -0.383 55.634 56.048 -0.051 0.000 1.421 291 H CB 0.862 30.582 29.762 -0.071 0.000 1.461 291 H HN 0.579 nan 8.280 nan 0.000 0.525 292 A N 4.056 126.888 122.820 0.019 0.000 2.319 292 A HA 0.385 4.705 4.320 0.001 0.000 0.310 292 A C -0.274 177.262 177.584 -0.079 0.000 1.152 292 A CA -0.699 51.310 52.037 -0.048 0.000 0.783 292 A CB 0.977 19.919 19.000 -0.096 0.000 1.184 292 A HN 0.489 nan 8.150 nan 0.000 0.474 293 V N 4.553 124.411 119.914 -0.093 0.000 2.368 293 V HA 0.168 4.289 4.120 0.001 0.000 0.266 293 V C 0.971 176.950 176.094 -0.192 0.000 1.045 293 V CA 0.305 62.540 62.300 -0.108 0.000 0.899 293 V CB 0.435 32.213 31.823 -0.076 0.000 1.006 293 V HN 0.840 nan 8.190 nan 0.000 0.470 294 I N 0.259 120.718 120.570 -0.184 0.000 4.018 294 I HA 0.564 4.734 4.170 0.001 0.000 0.337 294 I C 0.207 176.256 176.117 -0.114 0.000 1.327 294 I CA 0.257 61.405 61.300 -0.253 0.000 1.100 294 I CB 0.590 38.456 38.000 -0.223 0.000 1.025 294 I HN 0.546 nan 8.210 nan 0.000 0.396 295 D N 0.886 121.276 120.400 -0.017 0.000 2.745 295 D HA 0.486 5.127 4.640 0.001 0.000 0.221 295 D C -1.651 174.689 176.300 0.067 0.000 1.237 295 D CA -0.373 53.687 54.000 0.101 0.000 0.781 295 D CB 2.752 43.592 40.800 0.065 0.000 1.575 295 D HN 0.231 nan 8.370 nan 0.000 0.482 296 I N 2.142 122.772 120.570 0.101 0.000 2.569 296 I HA 0.562 4.732 4.170 0.001 0.000 0.290 296 I C -1.579 174.601 176.117 0.106 0.000 1.088 296 I CA -0.530 60.834 61.300 0.107 0.000 1.047 296 I CB 1.355 39.417 38.000 0.104 0.000 1.237 296 I HN 0.354 nan 8.210 nan 0.000 0.421 297 N N 5.722 124.503 118.700 0.134 0.000 2.296 297 N HA 0.672 5.412 4.740 0.001 0.000 0.294 297 N C -0.891 174.723 175.510 0.172 0.000 1.033 297 N CA -0.634 52.490 53.050 0.124 0.000 0.839 297 N CB 2.106 40.656 38.487 0.105 0.000 1.395 297 N HN 0.663 nan 8.380 nan 0.000 0.479 298 A N 1.826 124.725 122.820 0.131 0.000 2.425 298 A HA 0.281 4.601 4.320 0.001 0.000 0.249 298 A C 0.184 177.926 177.584 0.263 0.000 1.084 298 A CA -0.188 51.959 52.037 0.184 0.000 0.781 298 A CB -0.445 18.618 19.000 0.106 0.000 1.019 298 A HN 0.964 nan 8.150 nan 0.000 0.490 299 F N 1.535 121.576 119.950 0.152 0.000 2.446 299 F HA -0.175 4.352 4.527 -0.000 0.000 0.184 299 F C -1.603 174.265 175.800 0.115 0.000 1.033 299 F CA -0.149 57.966 58.000 0.191 0.000 0.845 299 F CB -0.289 38.778 39.000 0.112 0.000 0.779 299 F HN 0.539 nan 8.300 nan 0.000 0.829 300 P HA 0.136 nan 4.420 nan 0.000 0.318 300 P C 0.807 178.137 177.300 0.051 0.000 1.309 300 P CA 0.655 63.822 63.100 0.112 0.000 0.736 300 P CB 0.431 32.166 31.700 0.059 0.000 1.440 301 G N -2.337 106.434 108.800 -0.049 0.000 2.494 301 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 301 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 301 G C -0.070 174.659 174.900 -0.284 0.000 1.140 301 G CA 0.077 45.117 45.100 -0.100 0.000 0.801 301 G HN 0.455 nan 8.290 nan 0.000 0.536 302 Y N 0.322 120.110 120.300 -0.854 0.000 4.079 302 Y HA -0.188 4.363 4.550 0.002 0.000 0.223 302 Y C 0.668 176.012 175.900 -0.926 0.000 1.155 302 Y CA 0.433 57.647 58.100 -1.477 0.000 1.805 302 Y CB -2.238 35.530 38.460 -1.154 0.000 1.571 302 Y HN 0.286 nan 8.280 nan 0.000 0.654 303 E N 0.683 120.575 120.200 -0.514 0.000 2.351 303 E HA 0.283 4.634 4.350 0.001 0.000 0.266 303 E C 1.293 177.797 176.600 -0.160 0.000 1.031 303 E CA 0.937 57.203 56.400 -0.224 0.000 0.911 303 E CB 0.500 30.148 29.700 -0.087 0.000 0.986 303 E HN 0.586 nan 8.360 nan 0.000 0.446 304 G N 2.292 111.029 108.800 -0.106 0.000 2.179 304 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 304 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 304 G C 0.126 175.016 174.900 -0.015 0.000 0.990 304 G CA -0.111 44.976 45.100 -0.023 0.000 0.646 304 G HN 0.431 nan 8.290 nan 0.000 0.517 305 V N 2.850 122.710 119.914 -0.090 0.000 2.288 305 V HA 0.464 4.585 4.120 0.001 0.000 0.266 305 V C 1.561 177.627 176.094 -0.046 0.000 1.048 305 V CA 0.525 62.809 62.300 -0.027 0.000 0.842 305 V CB 0.793 32.608 31.823 -0.013 0.000 1.064 305 V HN 0.685 nan 8.190 nan 0.000 0.472 306 S N 2.377 118.061 115.700 -0.027 0.000 2.453 306 S HA -0.024 4.446 4.470 0.001 0.000 0.231 306 S C 1.155 175.725 174.600 -0.050 0.000 1.005 306 S CA 0.455 58.625 58.200 -0.050 0.000 0.949 306 S CB -0.010 63.175 63.200 -0.025 0.000 0.774 306 S HN 0.640 nan 8.310 nan 0.000 0.510 307 E N 0.662 120.853 120.200 -0.015 0.000 2.445 307 E HA 0.218 4.568 4.350 0.001 0.000 0.189 307 E C 0.850 177.435 176.600 -0.026 0.000 1.069 307 E CA -0.266 56.127 56.400 -0.013 0.000 0.871 307 E CB -0.396 29.302 29.700 -0.003 0.000 0.991 307 E HN 0.710 nan 8.360 nan 0.000 0.481 308 F N 0.352 120.164 119.950 -0.230 0.000 2.095 308 F HA -0.258 4.269 4.527 0.000 0.000 0.298 308 F C 1.800 177.503 175.800 -0.163 0.000 1.104 308 F CA 1.629 59.441 58.000 -0.312 0.000 1.232 308 F CB -0.196 38.513 39.000 -0.485 0.000 0.987 308 F HN -0.002 nan 8.300 nan 0.000 0.475 309 F N -0.232 119.577 119.950 -0.235 0.000 2.134 309 F HA -0.230 4.299 4.527 0.004 0.000 0.299 309 F C 2.458 178.203 175.800 -0.093 0.000 1.097 309 F CA 1.158 59.035 58.000 -0.205 0.000 1.264 309 F CB -0.908 38.170 39.000 0.130 0.000 1.001 309 F HN -0.082 nan 8.300 nan 0.000 0.479 310 T N -0.652 113.962 114.554 0.100 0.000 2.708 310 T HA -0.180 4.170 4.350 0.001 0.000 0.266 310 T C 1.316 175.976 174.700 -0.067 0.000 1.037 310 T CA 1.616 63.734 62.100 0.030 0.000 1.146 310 T CB -0.368 68.509 68.868 0.015 0.000 0.865 310 T HN 0.135 nan 8.240 nan 0.000 0.435 311 D N 0.820 121.140 120.400 -0.133 0.000 2.144 311 D HA -0.040 4.601 4.640 0.001 0.000 0.199 311 D C 1.992 178.171 176.300 -0.202 0.000 0.984 311 D CA 0.531 54.427 54.000 -0.173 0.000 0.834 311 D CB -0.411 40.298 40.800 -0.151 0.000 0.955 311 D HN 0.170 nan 8.370 nan 0.000 0.465 312 L N 0.711 121.721 121.223 -0.355 0.000 2.027 312 L HA -0.060 4.280 4.340 0.001 0.000 0.206 312 L C 2.071 178.926 176.870 -0.025 0.000 1.074 312 L CA 1.287 55.901 54.840 -0.376 0.000 0.745 312 L CB -0.673 40.810 42.059 -0.961 0.000 0.898 312 L HN 0.055 nan 8.230 nan 0.000 0.433 313 L N -0.385 120.924 121.223 0.142 0.000 2.042 313 L HA -0.289 4.051 4.340 0.001 0.000 0.210 313 L C 2.159 179.044 176.870 0.025 0.000 1.076 313 L CA 2.264 57.193 54.840 0.148 0.000 0.749 313 L CB -0.621 41.488 42.059 0.083 0.000 0.893 313 L HN 0.522 nan 8.230 nan 0.000 0.432 314 N N -1.505 117.156 118.700 -0.066 0.000 2.120 314 N HA -0.269 4.472 4.740 0.001 0.000 0.188 314 N C 1.833 177.331 175.510 -0.019 0.000 1.024 314 N CA 1.187 54.130 53.050 -0.178 0.000 0.852 314 N CB -0.122 37.993 38.487 -0.620 0.000 1.003 314 N HN 0.372 nan 8.380 nan 0.000 0.424 315 H N 1.166 120.190 119.070 -0.077 0.000 2.357 315 H HA 0.052 4.608 4.556 0.001 0.000 0.301 315 H C 1.897 177.246 175.328 0.035 0.000 1.082 315 H CA 1.275 57.317 56.048 -0.010 0.000 1.342 315 H CB -0.210 29.532 29.762 -0.033 0.000 1.389 315 H HN 0.158 nan 8.280 nan 0.000 0.511 316 I N 0.113 120.662 120.570 -0.034 0.000 2.163 316 I HA -0.312 3.858 4.170 0.001 0.000 0.243 316 I C 2.711 178.804 176.117 -0.041 0.000 1.085 316 I CA 1.247 62.519 61.300 -0.046 0.000 1.347 316 I CB -0.530 37.516 38.000 0.077 0.000 1.044 316 I HN 0.392 nan 8.210 nan 0.000 0.408 317 A N 0.182 123.009 122.820 0.012 0.000 1.902 317 A HA -0.207 4.114 4.320 0.001 0.000 0.217 317 A C 2.388 180.009 177.584 0.061 0.000 1.181 317 A CA 2.462 54.535 52.037 0.060 0.000 0.623 317 A CB -1.084 17.975 19.000 0.098 0.000 0.818 317 A HN 0.402 nan 8.150 nan 0.000 0.443 318 T N -0.031 114.549 114.554 0.044 0.000 2.746 318 T HA -0.130 4.220 4.350 0.001 0.000 0.267 318 T C 2.016 176.695 174.700 -0.036 0.000 1.039 318 T CA 2.025 64.157 62.100 0.053 0.000 1.142 318 T CB -0.718 68.223 68.868 0.123 0.000 0.866 318 T HN 0.635 nan 8.240 nan 0.000 0.444 319 V N 0.286 120.097 119.914 -0.172 0.000 2.427 319 V HA -0.015 4.106 4.120 0.001 0.000 0.248 319 V C 2.294 178.355 176.094 -0.055 0.000 1.051 319 V CA 1.332 63.549 62.300 -0.137 0.000 1.048 319 V CB -1.179 30.516 31.823 -0.213 0.000 0.666 319 V HN 0.405 nan 8.190 nan 0.000 0.456 320 L N -0.067 121.133 121.223 -0.039 0.000 2.046 320 L HA -0.160 4.180 4.340 0.001 0.000 0.208 320 L C 2.863 179.710 176.870 -0.038 0.000 1.077 320 L CA 2.136 56.965 54.840 -0.019 0.000 0.747 320 L CB -0.666 41.399 42.059 0.011 0.000 0.896 320 L HN 0.428 nan 8.230 nan 0.000 0.432 321 Q N 0.445 120.233 119.800 -0.019 0.000 2.050 321 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 321 Q C 2.123 178.101 176.000 -0.036 0.000 0.980 321 Q CA 2.101 57.880 55.803 -0.040 0.000 0.840 321 Q CB -0.645 28.117 28.738 0.040 0.000 0.898 321 Q HN 0.381 nan 8.270 nan 0.000 0.424 322 G N 0.217 109.011 108.800 -0.009 0.000 2.422 322 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 322 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 322 G C 1.333 176.226 174.900 -0.013 0.000 1.146 322 G CA 0.864 45.964 45.100 -0.001 0.000 0.769 322 G HN 0.533 nan 8.290 nan 0.000 0.547 323 Q N 0.149 119.937 119.800 -0.021 0.000 2.049 323 Q HA -0.074 4.266 4.340 0.001 0.000 0.198 323 Q C 2.619 178.597 176.000 -0.037 0.000 0.971 323 Q CA 1.569 57.359 55.803 -0.020 0.000 0.833 323 Q CB -0.394 28.335 28.738 -0.014 0.000 0.896 323 Q HN 0.399 nan 8.270 nan 0.000 0.434 324 S N -0.360 115.301 115.700 -0.065 0.000 2.400 324 S HA -0.123 4.348 4.470 0.001 0.000 0.232 324 S C 1.605 176.156 174.600 -0.082 0.000 1.025 324 S CA 1.753 59.894 58.200 -0.098 0.000 0.993 324 S CB -0.247 62.840 63.200 -0.188 0.000 0.808 324 S HN 0.728 nan 8.310 nan 0.000 0.478 325 T N -2.064 112.452 114.554 -0.062 0.000 3.129 325 T HA 0.658 5.009 4.350 0.001 0.000 0.267 325 T C 0.611 175.298 174.700 -0.022 0.000 1.018 325 T CA 0.617 62.692 62.100 -0.042 0.000 0.903 325 T CB 0.199 69.045 68.868 -0.036 0.000 1.067 325 T HN 0.851 nan 8.240 nan 0.000 0.549 326 A N 1.001 123.810 122.820 -0.019 0.000 2.791 326 A HA -0.173 4.148 4.320 0.001 0.000 0.292 326 A C 0.784 178.367 177.584 -0.001 0.000 1.487 326 A CA 0.916 52.947 52.037 -0.009 0.000 0.760 326 A CB -2.584 16.410 19.000 -0.010 0.000 1.031 326 A HN 0.539 nan 8.150 nan 0.000 0.503 327 M N 0.536 120.138 119.600 0.003 0.000 3.168 327 M HA 0.440 4.920 4.480 0.001 0.000 0.202 327 M C 0.938 177.250 176.300 0.019 0.000 1.310 327 M CA 0.331 55.639 55.300 0.014 0.000 1.302 327 M CB -1.284 31.328 32.600 0.020 0.000 1.484 327 M HN 1.116 nan 8.290 nan 0.000 0.434 328 A N 0.706 123.535 122.820 0.015 0.000 2.477 328 A HA 0.602 4.923 4.320 0.001 0.000 0.246 328 A C 0.535 178.131 177.584 0.020 0.000 1.078 328 A CA -0.089 51.958 52.037 0.017 0.000 0.770 328 A CB -0.169 18.837 19.000 0.010 0.000 1.011 328 A HN 0.690 nan 8.150 nan 0.000 0.494 329 A N 2.341 125.175 122.820 0.023 0.000 2.425 329 A HA 0.559 4.880 4.320 0.001 0.000 0.249 329 A C 0.585 178.179 177.584 0.017 0.000 1.084 329 A CA 0.616 52.667 52.037 0.024 0.000 0.781 329 A CB 0.179 19.196 19.000 0.027 0.000 1.019 329 A HN 1.140 nan 8.150 nan 0.000 0.490 330 T N 0.473 115.037 114.554 0.018 0.000 2.907 330 T HA 0.656 5.006 4.350 0.001 0.000 0.292 330 T C 0.492 175.201 174.700 0.015 0.000 1.043 330 T CA 1.127 63.235 62.100 0.013 0.000 1.003 330 T CB 0.813 69.688 68.868 0.012 0.000 1.084 330 T HN 2.614 nan 8.240 nan 0.000 0.483 331 G N 3.455 112.262 108.800 0.010 0.000 2.601 331 G HA2 -0.154 3.806 3.960 0.001 0.000 0.252 331 G HA3 -0.154 3.806 3.960 0.001 0.000 0.252 331 G C -0.787 174.118 174.900 0.008 0.000 1.294 331 G CA 0.051 45.158 45.100 0.012 0.000 0.912 331 G HN 0.829 nan 8.290 nan 0.000 0.574 332 D N -0.450 119.960 120.400 0.016 0.000 2.383 332 D HA 0.438 5.078 4.640 0.001 0.000 0.248 332 D C 0.995 177.323 176.300 0.047 0.000 1.170 332 D CA -0.225 53.777 54.000 0.003 0.000 0.977 332 D CB 1.028 41.835 40.800 0.012 0.000 1.120 332 D HN 0.479 nan 8.370 nan 0.000 0.481 333 V N 1.006 120.942 119.914 0.037 0.000 2.539 333 V HA 0.133 4.254 4.120 0.001 0.000 0.300 333 V C 0.543 176.763 176.094 0.210 0.000 1.019 333 V CA 0.121 62.490 62.300 0.115 0.000 1.160 333 V CB -0.041 31.856 31.823 0.123 0.000 0.901 333 V HN 0.594 nan 8.190 nan 0.000 0.481 334 A N 7.469 130.366 122.820 0.128 0.000 2.279 334 A HA 0.629 4.949 4.320 0.001 0.000 0.306 334 A C -0.055 177.572 177.584 0.071 0.000 1.300 334 A CA -0.502 51.593 52.037 0.097 0.000 0.925 334 A CB 0.058 19.095 19.000 0.060 0.000 1.152 334 A HN 0.804 nan 8.150 nan 0.000 0.544 335 L N 0.000 121.242 121.223 0.031 0.000 2.949 335 L HA 0.000 4.341 4.340 0.001 0.000 0.249 335 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 335 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502