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 3i3a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 K N 2.751 123.146 120.400 -0.008 0.000 2.584 2 K HA 0.869 5.227 4.320 0.063 0.000 0.260 2 K C -2.335 174.256 176.600 -0.015 0.000 0.949 2 K CA -0.167 56.111 56.287 -0.014 0.000 0.888 2 K CB 1.397 33.893 32.500 -0.007 0.000 1.330 2 K HN 0.967 nan 8.250 nan 0.000 0.432 3 I N 3.662 124.216 120.570 -0.027 0.000 2.436 3 I HA 0.296 4.504 4.170 0.063 0.000 0.289 3 I C -0.127 175.971 176.117 -0.032 0.000 1.010 3 I CA -1.034 60.250 61.300 -0.026 0.000 1.098 3 I CB 1.661 39.637 38.000 -0.040 0.000 1.266 3 I HN 0.609 nan 8.210 nan 0.000 0.434 4 H N 7.651 126.658 119.070 -0.105 0.000 2.886 4 H HA 0.106 4.692 4.556 0.049 0.000 0.329 4 H C -1.778 173.470 175.328 -0.132 0.000 1.044 4 H CA -0.983 54.983 56.048 -0.135 0.000 1.456 4 H CB 1.681 31.323 29.762 -0.198 0.000 1.464 4 H HN 0.349 nan 8.280 nan 0.000 0.573 5 P HA -0.152 nan 4.420 nan 0.000 0.218 5 P C 1.318 178.540 177.300 -0.130 0.000 1.146 5 P CA 1.876 64.808 63.100 -0.280 0.000 0.813 5 P CB 0.111 31.608 31.700 -0.338 0.000 0.778 6 T N -4.253 110.281 114.554 -0.032 0.000 3.088 6 T HA 0.283 4.671 4.350 0.063 0.000 0.259 6 T C 0.932 175.625 174.700 -0.013 0.000 1.122 6 T CA 0.005 62.094 62.100 -0.018 0.000 1.095 6 T CB -0.631 68.061 68.868 -0.292 0.000 0.930 6 T HN 0.030 nan 8.240 nan 0.000 0.508 7 A N 1.468 124.280 122.820 -0.013 0.000 2.462 7 A HA 0.577 4.935 4.320 0.063 0.000 0.243 7 A C 0.131 177.714 177.584 -0.001 0.000 1.076 7 A CA -0.457 51.572 52.037 -0.013 0.000 0.773 7 A CB -0.260 18.725 19.000 -0.025 0.000 1.010 7 A HN 0.619 nan 8.150 nan 0.000 0.493 8 I N 3.358 123.934 120.570 0.010 0.000 2.337 8 I HA 0.292 4.500 4.170 0.063 0.000 0.285 8 I C -0.741 175.367 176.117 -0.016 0.000 1.041 8 I CA 0.185 61.488 61.300 0.006 0.000 1.199 8 I CB 0.471 38.486 38.000 0.025 0.000 1.370 8 I HN 0.446 nan 8.210 nan 0.000 0.470 9 I N 4.735 125.290 120.570 -0.025 0.000 2.418 9 I HA 0.229 4.437 4.170 0.063 0.000 0.287 9 I C -0.172 175.925 176.117 -0.033 0.000 1.008 9 I CA -0.702 60.576 61.300 -0.037 0.000 1.104 9 I CB 1.884 39.858 38.000 -0.044 0.000 1.264 9 I HN 0.445 nan 8.210 nan 0.000 0.438 10 D N 7.851 128.230 120.400 -0.036 0.000 2.493 10 D HA 0.054 4.732 4.640 0.063 0.000 0.240 10 D C -1.521 174.759 176.300 -0.033 0.000 1.142 10 D CA -0.811 53.169 54.000 -0.032 0.000 0.872 10 D CB 1.161 41.941 40.800 -0.035 0.000 1.173 10 D HN 0.273 nan 8.370 nan 0.000 0.467 11 P HA -0.142 nan 4.420 nan 0.000 0.221 11 P C 0.639 177.922 177.300 -0.029 0.000 1.145 11 P CA 0.941 64.024 63.100 -0.029 0.000 0.795 11 P CB 0.245 31.930 31.700 -0.025 0.000 0.775 12 K N -0.911 119.472 120.400 -0.028 0.000 2.426 12 K HA 0.203 4.562 4.320 0.063 0.000 0.193 12 K C 0.931 177.512 176.600 -0.031 0.000 1.028 12 K CA 0.026 56.296 56.287 -0.027 0.000 1.047 12 K CB -0.156 32.329 32.500 -0.024 0.000 0.821 12 K HN 0.076 nan 8.250 nan 0.000 0.513 13 A N 1.893 124.691 122.820 -0.037 0.000 2.425 13 A HA 0.113 4.471 4.320 0.063 0.000 0.249 13 A C -0.491 177.069 177.584 -0.040 0.000 1.084 13 A CA -0.109 51.902 52.037 -0.043 0.000 0.781 13 A CB 0.135 19.102 19.000 -0.054 0.000 1.019 13 A HN 0.176 nan 8.150 nan 0.000 0.490 14 E N 1.431 121.608 120.200 -0.038 0.000 2.070 14 E HA 0.418 4.806 4.350 0.063 0.000 0.261 14 E C -1.568 175.016 176.600 -0.027 0.000 0.926 14 E CA -0.256 56.126 56.400 -0.030 0.000 0.760 14 E CB 1.004 30.691 29.700 -0.022 0.000 1.133 14 E HN 0.423 nan 8.360 nan 0.000 0.420 15 L N 2.803 124.009 121.223 -0.029 0.000 2.313 15 L HA 0.194 4.572 4.340 0.063 0.000 0.283 15 L C 0.259 177.130 176.870 0.001 0.000 1.013 15 L CA -0.638 54.191 54.840 -0.017 0.000 0.816 15 L CB 0.905 42.944 42.059 -0.034 0.000 1.236 15 L HN 0.570 nan 8.230 nan 0.000 0.419 16 H N 2.333 121.364 119.070 -0.065 0.000 2.871 16 H HA -0.040 4.553 4.556 0.063 0.000 0.355 16 H C 0.642 175.934 175.328 -0.061 0.000 1.092 16 H CA 0.325 56.334 56.048 -0.065 0.000 1.420 16 H CB 1.228 30.938 29.762 -0.087 0.000 1.400 16 H HN 0.812 nan 8.280 nan 0.000 0.604 17 E N 1.642 121.559 120.200 -0.472 0.000 2.209 17 E HA -0.204 4.184 4.350 0.063 0.000 0.196 17 E C 1.702 178.280 176.600 -0.037 0.000 0.993 17 E CA 1.726 57.989 56.400 -0.228 0.000 0.819 17 E CB -0.314 29.222 29.700 -0.274 0.000 0.745 17 E HN 0.517 nan 8.360 nan 0.000 0.477 18 S N 0.100 115.894 115.700 0.156 0.000 2.522 18 S HA 0.079 4.587 4.470 0.063 0.000 0.227 18 S C 0.847 175.484 174.600 0.061 0.000 0.986 18 S CA -0.048 58.232 58.200 0.134 0.000 0.929 18 S CB -0.312 62.989 63.200 0.167 0.000 0.769 18 S HN 0.098 nan 8.310 nan 0.000 0.529 19 V N 2.908 122.855 119.914 0.056 0.000 2.529 19 V HA 0.138 4.296 4.120 0.063 0.000 0.292 19 V C 0.299 176.393 176.094 -0.001 0.000 1.028 19 V CA 0.196 62.502 62.300 0.011 0.000 1.074 19 V CB 0.344 32.168 31.823 0.001 0.000 0.958 19 V HN 0.474 nan 8.190 nan 0.000 0.481 20 E N 3.572 123.772 120.200 -0.000 0.000 2.179 20 E HA 0.645 5.033 4.350 0.063 0.000 0.275 20 E C -1.280 175.311 176.600 -0.014 0.000 0.945 20 E CA -0.596 55.801 56.400 -0.004 0.000 0.792 20 E CB 2.322 32.024 29.700 0.004 0.000 1.125 20 E HN 0.440 nan 8.360 nan 0.000 0.397 21 V N 2.194 122.094 119.914 -0.023 0.000 2.569 21 V HA 0.457 4.615 4.120 0.063 0.000 0.301 21 V C 0.350 176.421 176.094 -0.037 0.000 1.044 21 V CA -0.817 61.459 62.300 -0.040 0.000 0.874 21 V CB 1.796 33.590 31.823 -0.048 0.000 1.002 21 V HN 0.808 nan 8.190 nan 0.000 0.424 22 G N 4.484 113.239 108.800 -0.075 0.000 2.535 22 G HA2 0.653 4.651 3.960 0.063 0.000 0.303 22 G HA3 0.653 4.651 3.960 0.063 0.000 0.303 22 G C -2.710 172.048 174.900 -0.237 0.000 1.237 22 G CA -1.675 43.344 45.100 -0.135 0.000 0.986 22 G HN 0.521 nan 8.290 nan 0.000 0.494 23 P HA -0.059 nan 4.420 nan 0.000 0.264 23 P C -0.806 176.188 177.300 -0.510 0.000 1.183 23 P CA 0.729 63.317 63.100 -0.853 0.000 0.763 23 P CB -0.080 30.964 31.700 -1.092 0.000 0.807 24 Y N -1.146 119.090 120.300 -0.105 0.000 4.324 24 Y HA -0.234 4.326 4.550 0.016 0.000 0.224 24 Y C 0.705 176.621 175.900 0.027 0.000 1.113 24 Y CA 0.319 58.428 58.100 0.016 0.000 1.887 24 Y CB -2.648 35.910 38.460 0.164 0.000 1.602 24 Y HN 0.221 nan 8.280 nan 0.000 0.654 25 S N 0.604 116.321 115.700 0.028 0.000 2.584 25 S HA 0.671 5.179 4.470 0.063 0.000 0.273 25 S C 0.243 174.850 174.600 0.010 0.000 1.311 25 S CA -0.503 57.703 58.200 0.011 0.000 1.034 25 S CB 0.994 64.160 63.200 -0.055 0.000 0.939 25 S HN 0.257 nan 8.310 nan 0.000 0.513 26 I N 3.116 123.684 120.570 -0.004 0.000 2.418 26 I HA 0.460 4.668 4.170 0.063 0.000 0.287 26 I C -0.821 175.258 176.117 -0.063 0.000 1.008 26 I CA -0.234 61.056 61.300 -0.018 0.000 1.104 26 I CB 1.216 39.217 38.000 0.001 0.000 1.264 26 I HN 0.409 nan 8.210 nan 0.000 0.438 27 I N 5.988 126.517 120.570 -0.068 0.000 2.436 27 I HA 0.353 4.561 4.170 0.063 0.000 0.289 27 I C 0.055 176.130 176.117 -0.071 0.000 1.010 27 I CA -0.483 60.761 61.300 -0.093 0.000 1.098 27 I CB 1.730 39.666 38.000 -0.107 0.000 1.266 27 I HN 0.586 nan 8.210 nan 0.000 0.434 28 E N 3.171 123.325 120.200 -0.076 0.000 2.330 28 E HA 0.479 4.867 4.350 0.063 0.000 0.256 28 E C 0.249 176.816 176.600 -0.055 0.000 1.146 28 E CA -0.812 55.553 56.400 -0.058 0.000 0.945 28 E CB 0.939 30.605 29.700 -0.056 0.000 1.182 28 E HN 0.697 nan 8.360 nan 0.000 0.480 29 G N -0.243 108.532 108.800 -0.043 0.000 2.634 29 G HA2 0.080 4.078 3.960 0.063 0.000 0.255 29 G HA3 0.080 4.078 3.960 0.063 0.000 0.255 29 G C -0.259 174.618 174.900 -0.039 0.000 1.205 29 G CA -0.271 44.806 45.100 -0.038 0.000 0.884 29 G HN 0.777 nan 8.290 nan 0.000 0.549 30 N N -2.461 116.219 118.700 -0.034 0.000 2.758 30 N HA -0.172 4.606 4.740 0.063 0.000 0.248 30 N C -0.657 174.827 175.510 -0.042 0.000 1.076 30 N CA 0.672 53.703 53.050 -0.031 0.000 0.696 30 N CB -0.915 37.558 38.487 -0.024 0.000 0.979 30 N HN 0.373 nan 8.380 nan 0.000 0.550 31 V N 0.311 120.195 119.914 -0.050 0.000 2.540 31 V HA 0.715 4.873 4.120 0.063 0.000 0.302 31 V C 0.057 176.118 176.094 -0.056 0.000 1.035 31 V CA -0.545 61.716 62.300 -0.066 0.000 0.873 31 V CB 2.058 33.827 31.823 -0.090 0.000 0.992 31 V HN 0.307 nan 8.190 nan 0.000 0.428 32 S N 5.246 120.915 115.700 -0.052 0.000 2.513 32 S HA 0.865 5.374 4.470 0.063 0.000 0.299 32 S C -0.997 173.576 174.600 -0.045 0.000 1.087 32 S CA -0.726 57.451 58.200 -0.039 0.000 1.012 32 S CB 1.855 65.041 63.200 -0.022 0.000 1.044 32 S HN 0.522 nan 8.310 nan 0.000 0.485 33 I N 1.963 122.511 120.570 -0.036 0.000 2.534 33 I HA 0.299 4.507 4.170 0.063 0.000 0.286 33 I C -0.137 175.966 176.117 -0.023 0.000 1.094 33 I CA -0.582 60.696 61.300 -0.036 0.000 1.055 33 I CB 2.035 40.001 38.000 -0.057 0.000 1.225 33 I HN 0.645 nan 8.210 nan 0.000 0.435 34 Q N 3.806 123.575 119.800 -0.051 0.000 2.308 34 Q HA 0.221 4.600 4.340 0.063 0.000 0.207 34 Q C 0.071 175.919 176.000 -0.253 0.000 1.035 34 Q CA -0.717 55.018 55.803 -0.115 0.000 1.008 34 Q CB 0.942 29.604 28.738 -0.127 0.000 1.168 34 Q HN 0.641 nan 8.270 nan 0.000 0.565 35 E N -0.719 119.156 120.200 -0.543 0.000 2.437 35 E HA 0.086 4.475 4.350 0.063 0.000 0.263 35 E C 0.414 176.508 176.600 -0.843 0.000 1.030 35 E CA 0.439 56.346 56.400 -0.822 0.000 0.934 35 E CB 0.097 29.051 29.700 -1.243 0.000 0.943 35 E HN 0.774 nan 8.360 nan 0.000 0.444 36 G N 2.622 111.042 108.800 -0.634 0.000 2.234 36 G HA2 -0.306 3.692 3.960 0.063 0.000 0.260 36 G HA3 -0.306 3.692 3.960 0.063 0.000 0.260 36 G C 0.365 175.108 174.900 -0.261 0.000 0.987 36 G CA 0.383 45.100 45.100 -0.639 0.000 0.625 36 G HN 0.697 nan 8.290 nan 0.000 0.532 37 T N 1.517 115.942 114.554 -0.215 0.000 2.888 37 T HA 0.503 4.891 4.350 0.063 0.000 0.301 37 T C 0.532 175.259 174.700 0.044 0.000 1.001 37 T CA 0.503 62.593 62.100 -0.016 0.000 1.147 37 T CB 0.875 69.776 68.868 0.056 0.000 0.931 37 T HN 0.351 nan 8.240 nan 0.000 0.541 38 I N 4.166 124.794 120.570 0.098 0.000 2.433 38 I HA 0.488 4.696 4.170 0.063 0.000 0.292 38 I C -0.321 175.876 176.117 0.134 0.000 1.001 38 I CA -0.746 60.599 61.300 0.075 0.000 1.119 38 I CB 1.674 39.698 38.000 0.040 0.000 1.289 38 I HN 0.451 nan 8.210 nan 0.000 0.438 39 I N 5.723 126.338 120.570 0.076 0.000 2.436 39 I HA 0.313 4.521 4.170 0.063 0.000 0.289 39 I C 0.270 176.379 176.117 -0.014 0.000 1.010 39 I CA -0.371 60.971 61.300 0.069 0.000 1.098 39 I CB 1.810 39.795 38.000 -0.025 0.000 1.266 39 I HN 0.641 nan 8.210 nan 0.000 0.434 40 E N 3.213 123.394 120.200 -0.031 0.000 4.367 40 E HA 0.397 4.785 4.350 0.063 0.000 0.345 40 E C 0.456 176.988 176.600 -0.113 0.000 1.312 40 E CA -0.718 55.629 56.400 -0.089 0.000 2.005 40 E CB 0.329 29.961 29.700 -0.112 0.000 1.642 40 E HN 0.676 nan 8.360 nan 0.000 0.783 41 G N -1.294 107.407 108.800 -0.165 0.000 2.539 41 G HA2 0.120 4.118 3.960 0.063 0.000 0.258 41 G HA3 0.120 4.118 3.960 0.063 0.000 0.258 41 G C -0.776 174.019 174.900 -0.175 0.000 1.202 41 G CA -0.005 44.925 45.100 -0.282 0.000 0.851 41 G HN 0.802 nan 8.290 nan 0.000 0.556 42 H N -2.460 116.645 119.070 0.058 0.000 2.884 42 H HA -0.196 4.394 4.556 0.056 0.000 0.289 42 H C 0.342 175.692 175.328 0.037 0.000 1.142 42 H CA 0.234 56.327 56.048 0.075 0.000 1.158 42 H CB -1.825 27.996 29.762 0.098 0.000 1.325 42 H HN 0.296 nan 8.280 nan 0.000 0.366 43 V N 0.775 120.728 119.914 0.065 0.000 2.607 43 V HA 0.183 4.341 4.120 0.063 0.000 0.289 43 V C 0.674 176.754 176.094 -0.024 0.000 1.053 43 V CA -0.231 62.075 62.300 0.009 0.000 0.996 43 V CB 1.793 33.593 31.823 -0.037 0.000 0.995 43 V HN 0.240 nan 8.190 nan 0.000 0.476 44 K N 4.747 125.118 120.400 -0.050 0.000 2.358 44 K HA 0.547 4.905 4.320 0.063 0.000 0.260 44 K C -1.396 175.107 176.600 -0.161 0.000 0.956 44 K CA -0.608 55.631 56.287 -0.079 0.000 0.834 44 K CB 1.028 33.505 32.500 -0.039 0.000 1.102 44 K HN 0.496 nan 8.250 nan 0.000 0.431 45 I N 5.004 125.458 120.570 -0.194 0.000 2.382 45 I HA 0.242 4.450 4.170 0.063 0.000 0.285 45 I C 0.049 176.063 176.117 -0.170 0.000 1.007 45 I CA -0.717 60.431 61.300 -0.252 0.000 1.142 45 I CB 0.686 38.483 38.000 -0.338 0.000 1.289 45 I HN 0.668 nan 8.210 nan 0.000 0.453 46 C N 4.046 123.254 119.300 -0.153 0.000 2.347 46 C HA 0.706 5.204 4.460 0.063 0.000 0.366 46 C C 1.197 176.130 174.990 -0.095 0.000 1.241 46 C CA -0.508 58.445 59.018 -0.109 0.000 2.360 46 C CB 1.441 29.120 27.740 -0.102 0.000 2.290 46 C HN 0.856 nan 8.230 nan 0.000 0.587 47 A N 0.739 123.519 122.820 -0.066 0.000 2.540 47 A HA 0.451 4.809 4.320 0.063 0.000 0.239 47 A C 1.289 178.845 177.584 -0.047 0.000 1.061 47 A CA 0.845 52.852 52.037 -0.050 0.000 0.758 47 A CB -0.798 18.184 19.000 -0.031 0.000 0.991 47 A HN 2.279 nan 8.150 nan 0.000 0.502 48 G N 1.394 110.167 108.800 -0.044 0.000 2.179 48 G HA2 -0.176 3.822 3.960 0.063 0.000 0.220 48 G HA3 -0.176 3.822 3.960 0.063 0.000 0.220 48 G C 0.352 175.221 174.900 -0.051 0.000 0.990 48 G CA 0.205 45.283 45.100 -0.036 0.000 0.646 48 G HN 1.253 nan 8.290 nan 0.000 0.517 49 S N 1.287 116.942 115.700 -0.075 0.000 2.474 49 S HA 0.497 5.005 4.470 0.063 0.000 0.276 49 S C -0.069 174.488 174.600 -0.071 0.000 1.227 49 S CA -0.138 58.007 58.200 -0.092 0.000 1.050 49 S CB 1.215 64.325 63.200 -0.149 0.000 0.939 49 S HN 0.447 nan 8.310 nan 0.000 0.490 50 E N 2.817 122.989 120.200 -0.045 0.000 2.141 50 E HA 0.395 4.783 4.350 0.063 0.000 0.259 50 E C -0.953 175.645 176.600 -0.002 0.000 0.883 50 E CA -0.221 56.165 56.400 -0.024 0.000 0.744 50 E CB 1.145 30.839 29.700 -0.009 0.000 1.150 50 E HN 0.480 nan 8.360 nan 0.000 0.420 51 I N 2.078 122.647 120.570 -0.001 0.000 2.404 51 I HA 0.347 4.555 4.170 0.063 0.000 0.293 51 I C 0.918 177.059 176.117 0.040 0.000 0.992 51 I CA -0.501 60.829 61.300 0.051 0.000 1.149 51 I CB 1.777 39.813 38.000 0.060 0.000 1.315 51 I HN 0.533 nan 8.210 nan 0.000 0.446 52 G N 5.015 113.851 108.800 0.061 0.000 2.582 52 G HA2 0.387 4.385 3.960 0.063 0.000 0.232 52 G HA3 0.387 4.385 3.960 0.063 0.000 0.232 52 G C -0.425 174.454 174.900 -0.036 0.000 1.458 52 G CA -0.566 44.544 45.100 0.017 0.000 1.062 52 G HN 0.501 nan 8.290 nan 0.000 0.566 53 K N -0.969 119.382 120.400 -0.082 0.000 2.110 53 K HA 0.434 4.792 4.320 0.063 0.000 0.263 53 K C -0.741 175.726 176.600 -0.222 0.000 0.975 53 K CA -0.549 55.586 56.287 -0.254 0.000 0.895 53 K CB 1.137 33.490 32.500 -0.246 0.000 1.060 53 K HN 0.338 nan 8.250 nan 0.000 0.448 54 F N -0.181 119.630 119.950 -0.232 0.000 3.093 54 F HA -0.303 4.263 4.527 0.064 0.000 0.287 54 F C 0.138 175.825 175.800 -0.188 0.000 0.882 54 F CA 0.093 57.923 58.000 -0.283 0.000 1.063 54 F CB -1.566 37.056 39.000 -0.630 0.000 1.097 54 F HN 0.590 nan 8.300 nan 0.000 0.604 55 N N 1.027 119.742 118.700 0.026 0.000 2.493 55 N HA 0.551 5.329 4.740 0.063 0.000 0.275 55 N C -0.048 175.465 175.510 0.004 0.000 1.186 55 N CA -0.574 52.482 53.050 0.009 0.000 0.978 55 N CB 1.465 39.965 38.487 0.022 0.000 1.184 55 N HN 0.313 nan 8.380 nan 0.000 0.487 56 R N 0.826 121.259 120.500 -0.111 0.000 2.621 56 R HA 0.402 4.780 4.340 0.063 0.000 0.292 56 R C -1.532 174.673 176.300 -0.158 0.000 0.969 56 R CA -0.489 55.587 56.100 -0.040 0.000 0.887 56 R CB 0.821 31.129 30.300 0.014 0.000 1.180 56 R HN 0.379 nan 8.270 nan 0.000 0.450 57 F N 3.760 123.774 119.950 0.107 0.000 2.434 57 F HA 0.370 4.936 4.527 0.065 0.000 0.355 57 F C 0.600 176.424 175.800 0.041 0.000 1.115 57 F CA -0.634 57.435 58.000 0.115 0.000 1.010 57 F CB 1.051 40.042 39.000 -0.015 0.000 1.234 57 F HN 0.317 nan 8.300 nan 0.000 0.439 58 H N 1.066 120.201 119.070 0.108 0.000 2.671 58 H HA 0.066 4.660 4.556 0.064 0.000 0.372 58 H C 0.161 175.471 175.328 -0.030 0.000 1.227 58 H CA -0.464 55.597 56.048 0.021 0.000 1.426 58 H CB 0.885 30.636 29.762 -0.018 0.000 1.480 58 H HN 0.561 nan 8.280 nan 0.000 0.611 59 Q N 0.445 120.258 119.800 0.021 0.000 2.436 59 Q HA -0.064 4.314 4.340 0.063 0.000 0.326 59 Q C 0.871 176.707 176.000 -0.274 0.000 1.079 59 Q CA 1.185 56.941 55.803 -0.078 0.000 1.049 59 Q CB -0.221 28.486 28.738 -0.051 0.000 1.047 59 Q HN 0.941 nan 8.270 nan 0.000 0.386 60 G N 2.037 110.762 108.800 -0.125 0.000 2.179 60 G HA2 -0.302 3.696 3.960 0.063 0.000 0.260 60 G HA3 -0.302 3.696 3.960 0.063 0.000 0.260 60 G C 0.215 175.130 174.900 0.025 0.000 0.977 60 G CA -0.003 45.037 45.100 -0.101 0.000 0.641 60 G HN 1.215 nan 8.290 nan 0.000 0.533 61 A N -0.097 122.731 122.820 0.013 0.000 2.477 61 A HA 0.641 4.999 4.320 0.063 0.000 0.246 61 A C 0.709 178.327 177.584 0.057 0.000 1.078 61 A CA 0.606 52.696 52.037 0.089 0.000 0.770 61 A CB 0.606 19.710 19.000 0.174 0.000 1.011 61 A HN 1.897 nan 8.150 nan 0.000 0.494 62 V N 1.382 121.326 119.914 0.049 0.000 2.495 62 V HA 0.757 4.915 4.120 0.063 0.000 0.298 62 V C -0.676 175.377 176.094 -0.068 0.000 1.031 62 V CA -0.843 61.450 62.300 -0.012 0.000 0.871 62 V CB 1.349 33.181 31.823 0.015 0.000 0.988 62 V HN 0.588 nan 8.190 nan 0.000 0.432 63 I N 4.721 125.201 120.570 -0.149 0.000 2.447 63 I HA 0.712 4.920 4.170 0.063 0.000 0.287 63 I C 0.995 177.003 176.117 -0.183 0.000 1.023 63 I CA 0.395 61.571 61.300 -0.206 0.000 1.083 63 I CB 0.798 38.594 38.000 -0.340 0.000 1.245 63 I HN 1.126 nan 8.210 nan 0.000 0.434 64 G N 4.789 113.494 108.800 -0.158 0.000 2.137 64 G HA2 -0.165 3.833 3.960 0.063 0.000 0.237 64 G HA3 -0.165 3.833 3.960 0.063 0.000 0.237 64 G C 0.187 174.987 174.900 -0.167 0.000 1.002 64 G CA 0.186 45.199 45.100 -0.146 0.000 0.702 64 G HN 0.783 nan 8.290 nan 0.000 0.515 65 V N -2.058 117.720 119.914 -0.227 0.000 3.376 65 V HA 0.658 4.816 4.120 0.063 0.000 0.303 65 V C 1.430 177.305 176.094 -0.365 0.000 1.100 65 V CA -0.926 61.204 62.300 -0.284 0.000 1.126 65 V CB 0.618 32.245 31.823 -0.326 0.000 1.085 65 V HN 0.283 nan 8.190 nan 0.000 0.480 66 M N 2.197 121.643 119.600 -0.257 0.000 2.251 66 M HA 0.251 4.769 4.480 0.063 0.000 0.343 66 M C -2.086 174.081 176.300 -0.222 0.000 1.245 66 M CA -1.302 53.900 55.300 -0.163 0.000 1.061 66 M CB -0.618 31.981 32.600 -0.001 0.000 1.723 66 M HN 0.534 nan 8.290 nan 0.000 0.449 67 P HA -0.017 nan 4.420 nan 0.000 0.265 67 P C -0.704 176.666 177.300 0.115 0.000 1.187 67 P CA 0.282 63.351 63.100 -0.050 0.000 0.766 67 P CB 0.263 31.634 31.700 -0.549 0.000 0.820 68 Q N 1.911 121.891 119.800 0.300 0.000 2.844 68 Q HA 0.188 4.567 4.340 0.063 0.000 0.235 68 Q C -0.523 175.563 176.000 0.142 0.000 1.336 68 Q CA 0.282 56.198 55.803 0.190 0.000 1.026 68 Q CB -0.117 28.717 28.738 0.160 0.000 1.513 68 Q HN 0.301 nan 8.270 nan 0.000 0.577 69 D N 1.244 121.681 120.400 0.062 0.000 2.763 69 D HA 0.119 4.797 4.640 0.063 0.000 0.235 69 D C 0.308 176.650 176.300 0.070 0.000 1.334 69 D CA -0.410 53.600 54.000 0.015 0.000 0.950 69 D CB 1.336 41.995 40.800 -0.234 0.000 1.433 69 D HN 0.303 nan 8.370 nan 0.000 0.580 70 L N 2.248 123.510 121.223 0.066 0.000 2.275 70 L HA 0.079 4.457 4.340 0.063 0.000 0.215 70 L C 2.134 179.039 176.870 0.058 0.000 1.119 70 L CA 1.247 56.123 54.840 0.060 0.000 0.790 70 L CB 0.134 42.219 42.059 0.044 0.000 0.919 70 L HN 0.485 nan 8.230 nan 0.000 0.443 71 G N -1.008 107.833 108.800 0.067 0.000 3.042 71 G HA2 -0.093 3.905 3.960 0.063 0.000 0.212 71 G HA3 -0.093 3.905 3.960 0.063 0.000 0.212 71 G C 0.307 175.253 174.900 0.077 0.000 1.166 71 G CA -0.394 44.740 45.100 0.057 0.000 0.767 71 G HN 0.109 nan 8.290 nan 0.000 0.546 72 F N 1.996 121.912 119.950 -0.056 0.000 2.495 72 F HA 0.393 4.958 4.527 0.062 0.000 0.365 72 F C 0.121 175.895 175.800 -0.043 0.000 1.090 72 F CA -1.917 56.043 58.000 -0.067 0.000 1.235 72 F CB 0.755 39.691 39.000 -0.106 0.000 1.119 72 F HN -0.053 nan 8.300 nan 0.000 0.562 73 N N 5.477 123.655 118.700 -0.870 0.000 2.402 73 N HA 0.052 4.831 4.740 0.063 0.000 0.252 73 N C 0.357 175.130 175.510 -1.229 0.000 1.118 73 N CA 0.178 52.771 53.050 -0.761 0.000 0.945 73 N CB 0.678 38.912 38.487 -0.422 0.000 1.147 73 N HN 0.787 nan 8.380 nan 0.000 0.495 74 Q N 1.934 121.303 119.800 -0.719 0.000 2.488 74 Q HA -0.041 4.337 4.340 0.063 0.000 0.211 74 Q C 0.400 176.262 176.000 -0.230 0.000 0.967 74 Q CA 0.739 56.294 55.803 -0.414 0.000 0.926 74 Q CB 0.269 28.944 28.738 -0.106 0.000 0.992 74 Q HN 0.699 nan 8.270 nan 0.000 0.506 75 Q N 0.088 119.738 119.800 -0.251 0.000 2.320 75 Q HA 0.157 4.535 4.340 0.063 0.000 0.201 75 Q C -0.255 175.674 176.000 -0.118 0.000 0.910 75 Q CA -0.023 55.696 55.803 -0.140 0.000 0.946 75 Q CB 0.433 29.103 28.738 -0.114 0.000 1.062 75 Q HN 0.301 nan 8.270 nan 0.000 0.503 76 L N 1.532 122.659 121.223 -0.161 0.000 2.292 76 L HA 0.214 4.593 4.340 0.063 0.000 0.284 76 L C -0.256 176.651 176.870 0.061 0.000 1.065 76 L CA -0.846 53.966 54.840 -0.047 0.000 0.806 76 L CB 0.804 42.839 42.059 -0.040 0.000 1.175 76 L HN 0.098 nan 8.230 nan 0.000 0.431 77 L N 4.693 125.943 121.223 0.045 0.000 2.462 77 L HA 0.202 4.580 4.340 0.063 0.000 0.283 77 L C 0.508 177.421 176.870 0.070 0.000 1.166 77 L CA 0.323 55.193 54.840 0.051 0.000 0.964 77 L CB 0.030 42.101 42.059 0.021 0.000 1.294 77 L HN 0.706 nan 8.230 nan 0.000 0.449 78 T N 1.426 116.041 114.554 0.102 0.000 2.949 78 T HA 0.654 5.042 4.350 0.063 0.000 0.287 78 T C -0.144 174.565 174.700 0.015 0.000 1.034 78 T CA -0.934 61.210 62.100 0.073 0.000 1.018 78 T CB 1.723 70.653 68.868 0.103 0.000 1.135 78 T HN 0.480 nan 8.240 nan 0.000 0.532 79 K N 0.362 120.758 120.400 -0.007 0.000 2.328 79 K HA 0.640 4.998 4.320 0.063 0.000 0.246 79 K C -0.999 175.577 176.600 -0.041 0.000 0.955 79 K CA -0.919 55.355 56.287 -0.022 0.000 0.817 79 K CB 2.253 34.748 32.500 -0.008 0.000 1.208 79 K HN 0.712 nan 8.250 nan 0.000 0.432 80 T N 0.949 115.475 114.554 -0.048 0.000 2.815 80 T HA 0.301 4.689 4.350 0.063 0.000 0.289 80 T C -0.697 173.984 174.700 -0.031 0.000 1.000 80 T CA -0.703 61.365 62.100 -0.053 0.000 0.958 80 T CB 1.088 69.906 68.868 -0.084 0.000 0.944 80 T HN 0.140 nan 8.240 nan 0.000 0.442 81 V N 5.287 125.196 119.914 -0.008 0.000 2.328 81 V HA 0.491 4.649 4.120 0.063 0.000 0.278 81 V C -0.196 175.926 176.094 0.046 0.000 1.021 81 V CA -0.694 61.615 62.300 0.016 0.000 0.838 81 V CB 0.784 32.620 31.823 0.021 0.000 0.999 81 V HN 0.821 nan 8.190 nan 0.000 0.447 82 I N 3.905 124.515 120.570 0.068 0.000 2.406 82 I HA 0.568 4.776 4.170 0.063 0.000 0.290 82 I C 1.100 177.291 176.117 0.124 0.000 0.999 82 I CA -0.257 61.123 61.300 0.134 0.000 1.124 82 I CB 1.986 40.098 38.000 0.186 0.000 1.289 82 I HN 0.678 nan 8.210 nan 0.000 0.441 83 G N 4.824 113.701 108.800 0.129 0.000 2.873 83 G HA2 0.172 4.170 3.960 0.063 0.000 0.170 83 G HA3 0.172 4.170 3.960 0.063 0.000 0.170 83 G C -0.472 174.491 174.900 0.106 0.000 1.608 83 G CA -0.146 45.015 45.100 0.102 0.000 1.084 83 G HN 0.538 nan 8.290 nan 0.000 0.563 84 D N -1.305 119.158 120.400 0.105 0.000 2.228 84 D HA 0.424 5.102 4.640 0.063 0.000 0.247 84 D C -0.250 176.136 176.300 0.144 0.000 0.995 84 D CA -0.420 53.635 54.000 0.092 0.000 0.903 84 D CB 1.161 42.043 40.800 0.136 0.000 1.205 84 D HN 0.597 nan 8.370 nan 0.000 0.459 85 H N -0.920 118.227 119.070 0.128 0.000 2.899 85 H HA -0.145 4.450 4.556 0.064 0.000 0.282 85 H C -0.214 175.114 175.328 -0.000 0.000 1.198 85 H CA 0.527 56.623 56.048 0.081 0.000 1.140 85 H CB -1.088 28.702 29.762 0.047 0.000 1.317 85 H HN 0.259 nan 8.280 nan 0.000 0.375 86 N N 0.551 119.277 118.700 0.043 0.000 2.508 86 N HA 0.493 5.271 4.740 0.063 0.000 0.285 86 N C 0.117 175.474 175.510 -0.255 0.000 1.144 86 N CA -0.187 52.788 53.050 -0.125 0.000 0.978 86 N CB 1.666 40.088 38.487 -0.108 0.000 1.180 86 N HN 0.161 nan 8.380 nan 0.000 0.484 87 I N 1.407 121.690 120.570 -0.478 0.000 2.466 87 I HA 0.335 4.543 4.170 0.063 0.000 0.289 87 I C -1.075 174.619 176.117 -0.705 0.000 1.026 87 I CA -0.570 60.434 61.300 -0.495 0.000 1.078 87 I CB 1.150 38.821 38.000 -0.548 0.000 1.249 87 I HN 0.275 nan 8.210 nan 0.000 0.429 88 F N 5.620 125.398 119.950 -0.287 0.000 2.403 88 F HA 0.507 5.072 4.527 0.064 0.000 0.355 88 F C 0.588 176.319 175.800 -0.115 0.000 1.119 88 F CA -0.798 57.103 58.000 -0.165 0.000 1.007 88 F CB 0.794 39.674 39.000 -0.200 0.000 1.194 88 F HN 0.296 nan 8.300 nan 0.000 0.443 89 R N 0.805 121.251 120.500 -0.089 0.000 2.668 89 R HA 0.239 4.617 4.340 0.063 0.000 0.268 89 R C -0.182 176.101 176.300 -0.028 0.000 1.232 89 R CA -0.859 55.124 56.100 -0.195 0.000 1.166 89 R CB 0.300 30.451 30.300 -0.249 0.000 1.179 89 R HN 0.493 nan 8.270 nan 0.000 0.606 90 E N 0.761 120.922 120.200 -0.065 0.000 2.493 90 E HA -0.044 4.344 4.350 0.063 0.000 0.255 90 E C -0.558 175.983 176.600 -0.098 0.000 0.999 90 E CA 0.744 57.039 56.400 -0.176 0.000 0.934 90 E CB -0.386 29.215 29.700 -0.165 0.000 0.940 90 E HN 0.417 nan 8.360 nan 0.000 0.473 91 Y N -0.211 120.146 120.300 0.094 0.000 4.409 91 Y HA -0.336 4.251 4.550 0.061 0.000 0.228 91 Y C 0.563 176.496 175.900 0.055 0.000 1.108 91 Y CA 0.354 58.494 58.100 0.067 0.000 1.955 91 Y CB -2.312 36.179 38.460 0.052 0.000 1.615 91 Y HN 0.470 nan 8.280 nan 0.000 0.665 92 S N 0.652 116.441 115.700 0.147 0.000 2.568 92 S HA 0.307 4.816 4.470 0.063 0.000 0.282 92 S C 0.067 174.756 174.600 0.149 0.000 1.338 92 S CA -0.343 57.941 58.200 0.140 0.000 1.045 92 S CB 1.664 64.964 63.200 0.168 0.000 0.873 92 S HN 0.411 nan 8.310 nan 0.000 0.516 93 N N 1.769 120.561 118.700 0.154 0.000 2.549 93 N HA 0.313 5.091 4.740 0.063 0.000 0.281 93 N C -1.736 173.908 175.510 0.223 0.000 1.084 93 N CA -0.549 52.627 53.050 0.210 0.000 0.862 93 N CB 0.783 39.435 38.487 0.276 0.000 1.333 93 N HN 0.595 nan 8.380 nan 0.000 0.523 94 I N 3.423 124.063 120.570 0.117 0.000 2.378 94 I HA 0.315 4.523 4.170 0.063 0.000 0.291 94 I C 0.455 176.643 176.117 0.118 0.000 0.992 94 I CA -0.481 60.831 61.300 0.021 0.000 1.154 94 I CB 0.902 38.810 38.000 -0.153 0.000 1.315 94 I HN 0.374 nan 8.210 nan 0.000 0.448 95 H N 4.982 123.978 119.070 -0.123 0.000 2.472 95 H HA 0.334 4.929 4.556 0.064 0.000 0.335 95 H C 0.050 175.296 175.328 -0.137 0.000 1.136 95 H CA -0.865 55.127 56.048 -0.095 0.000 1.264 95 H CB 2.516 32.257 29.762 -0.035 0.000 1.486 95 H HN 0.504 nan 8.280 nan 0.000 0.517 96 K N 1.277 121.630 120.400 -0.078 0.000 2.117 96 K HA 0.381 4.739 4.320 0.063 0.000 0.240 96 K C 0.562 177.068 176.600 -0.157 0.000 1.031 96 K CA -0.767 55.449 56.287 -0.118 0.000 0.909 96 K CB 0.515 32.938 32.500 -0.129 0.000 1.097 96 K HN 0.549 nan 8.250 nan 0.000 0.492 97 G N -0.595 108.120 108.800 -0.141 0.000 2.684 97 G HA2 0.127 4.126 3.960 0.063 0.000 0.255 97 G HA3 0.127 4.126 3.960 0.063 0.000 0.255 97 G C 0.611 175.349 174.900 -0.270 0.000 1.219 97 G CA -0.107 44.905 45.100 -0.147 0.000 0.901 97 G HN 0.759 nan 8.290 nan 0.000 0.548 98 T N -2.955 111.489 114.554 -0.183 0.000 3.001 98 T HA 0.321 4.709 4.350 0.063 0.000 0.251 98 T C 0.699 175.517 174.700 0.197 0.000 1.040 98 T CA 0.226 62.244 62.100 -0.136 0.000 0.985 98 T CB 0.203 68.983 68.868 -0.147 0.000 1.011 98 T HN 0.375 nan 8.240 nan 0.000 0.509 99 K N 0.559 121.035 120.400 0.127 0.000 2.395 99 K HA 0.484 4.842 4.320 0.063 0.000 0.247 99 K C 0.252 176.913 176.600 0.102 0.000 0.973 99 K CA -0.714 55.654 56.287 0.135 0.000 0.828 99 K CB 2.263 34.830 32.500 0.112 0.000 1.272 99 K HN -0.094 nan 8.250 nan 0.000 0.439 100 E N 0.806 121.059 120.200 0.088 0.000 2.204 100 E HA -0.195 4.194 4.350 0.063 0.000 0.195 100 E C 0.544 177.174 176.600 0.050 0.000 0.990 100 E CA 1.445 57.882 56.400 0.063 0.000 0.821 100 E CB 0.107 29.836 29.700 0.049 0.000 0.750 100 E HN 0.522 nan 8.360 nan 0.000 0.477 101 D N -0.536 119.898 120.400 0.055 0.000 2.342 101 D HA -0.001 4.677 4.640 0.063 0.000 0.221 101 D C -0.124 176.211 176.300 0.058 0.000 1.101 101 D CA -0.009 54.022 54.000 0.052 0.000 0.837 101 D CB 0.583 41.414 40.800 0.051 0.000 0.938 101 D HN -0.118 nan 8.370 nan 0.000 0.508 102 S N 1.400 117.135 115.700 0.059 0.000 2.389 102 S HA 0.401 4.909 4.470 0.063 0.000 0.201 102 S C -2.882 171.731 174.600 0.022 0.000 1.422 102 S CA -1.071 57.163 58.200 0.057 0.000 1.216 102 S CB 0.978 64.233 63.200 0.092 0.000 1.130 102 S HN -0.046 nan 8.310 nan 0.000 0.465 103 P HA 0.346 nan 4.420 nan 0.000 0.278 103 P C -0.552 176.725 177.300 -0.039 0.000 1.266 103 P CA -0.348 62.743 63.100 -0.014 0.000 0.807 103 P CB 0.534 32.233 31.700 -0.001 0.000 1.094 104 T N 0.299 114.818 114.554 -0.057 0.000 2.817 104 T HA 0.345 4.733 4.350 0.063 0.000 0.293 104 T C -0.112 174.569 174.700 -0.031 0.000 0.964 104 T CA -0.105 61.954 62.100 -0.069 0.000 1.085 104 T CB 0.096 68.911 68.868 -0.088 0.000 0.921 104 T HN 0.092 nan 8.240 nan 0.000 0.502 105 V N 5.230 125.135 119.914 -0.015 0.000 2.483 105 V HA 0.520 4.678 4.120 0.063 0.000 0.297 105 V C -0.303 175.819 176.094 0.046 0.000 1.027 105 V CA -0.777 61.535 62.300 0.021 0.000 0.855 105 V CB 1.485 33.326 31.823 0.030 0.000 0.995 105 V HN 0.793 nan 8.190 nan 0.000 0.424 106 I N 3.270 123.887 120.570 0.078 0.000 2.465 106 I HA 0.623 4.831 4.170 0.063 0.000 0.291 106 I C 1.063 177.252 176.117 0.121 0.000 1.014 106 I CA -0.236 61.145 61.300 0.134 0.000 1.093 106 I CB 2.187 40.316 38.000 0.215 0.000 1.267 106 I HN 0.723 nan 8.210 nan 0.000 0.431 107 G N 5.215 114.074 108.800 0.098 0.000 3.022 107 G HA2 0.212 4.210 3.960 0.063 0.000 0.157 107 G HA3 0.212 4.210 3.960 0.063 0.000 0.157 107 G C -0.161 174.783 174.900 0.073 0.000 1.691 107 G CA -0.278 44.864 45.100 0.069 0.000 1.079 107 G HN 0.581 nan 8.290 nan 0.000 0.549 108 N N -0.297 118.424 118.700 0.036 0.000 2.335 108 N HA 0.345 5.123 4.740 0.063 0.000 0.304 108 N C -0.513 174.983 175.510 -0.023 0.000 1.135 108 N CA -0.643 52.433 53.050 0.043 0.000 0.817 108 N CB 1.920 40.449 38.487 0.069 0.000 1.294 108 N HN 0.526 nan 8.380 nan 0.000 0.497 109 K N -0.491 119.911 120.400 0.003 0.000 3.129 109 K HA -0.158 4.200 4.320 0.063 0.000 0.273 109 K C -0.613 175.891 176.600 -0.160 0.000 1.123 109 K CA 0.575 56.827 56.287 -0.057 0.000 0.800 109 K CB -1.121 31.322 32.500 -0.094 0.000 1.238 109 K HN 0.590 nan 8.250 nan 0.000 0.492 110 N N 0.208 118.788 118.700 -0.199 0.000 2.493 110 N HA 0.244 5.022 4.740 0.063 0.000 0.275 110 N C -0.871 174.345 175.510 -0.490 0.000 1.186 110 N CA -0.163 52.651 53.050 -0.393 0.000 0.978 110 N CB 0.764 38.967 38.487 -0.473 0.000 1.184 110 N HN 0.070 nan 8.380 nan 0.000 0.487 111 Y N 0.986 120.822 120.300 -0.774 0.000 2.326 111 Y HA 0.376 4.964 4.550 0.065 0.000 0.329 111 Y C -1.376 174.049 175.900 -0.792 0.000 0.973 111 Y CA -0.839 56.898 58.100 -0.604 0.000 1.162 111 Y CB 0.591 38.847 38.460 -0.340 0.000 1.147 111 Y HN 0.351 nan 8.280 nan 0.000 0.456 112 F N 6.418 126.086 119.950 -0.470 0.000 2.347 112 F HA 0.451 5.017 4.527 0.064 0.000 0.366 112 F C 0.126 175.788 175.800 -0.229 0.000 1.107 112 F CA -0.664 57.163 58.000 -0.289 0.000 1.058 112 F CB 0.817 39.634 39.000 -0.305 0.000 1.236 112 F HN 0.306 nan 8.300 nan 0.000 0.456 113 M N 1.626 121.252 119.600 0.044 0.000 2.157 113 M HA 0.278 4.796 4.480 0.063 0.000 0.304 113 M C 1.117 177.338 176.300 -0.131 0.000 1.171 113 M CA -0.269 55.050 55.300 0.031 0.000 1.157 113 M CB 0.368 33.036 32.600 0.113 0.000 1.403 113 M HN 0.731 nan 8.290 nan 0.000 0.473 114 G N 0.808 109.457 108.800 -0.252 0.000 2.391 114 G HA2 -0.048 3.950 3.960 0.063 0.000 0.234 114 G HA3 -0.048 3.950 3.960 0.063 0.000 0.234 114 G C 0.444 174.992 174.900 -0.587 0.000 1.284 114 G CA -0.269 44.615 45.100 -0.360 0.000 0.873 114 G HN 0.942 nan 8.290 nan 0.000 0.549 115 N N -1.390 117.222 118.700 -0.148 0.000 2.815 115 N HA -0.217 4.561 4.740 0.063 0.000 0.247 115 N C 0.896 176.388 175.510 -0.030 0.000 1.030 115 N CA 1.345 54.364 53.050 -0.052 0.000 0.881 115 N CB -1.418 37.040 38.487 -0.048 0.000 1.134 115 N HN 1.028 nan 8.380 nan 0.000 0.582 116 S N -0.409 115.273 115.700 -0.029 0.000 2.592 116 S HA 0.432 4.941 4.470 0.063 0.000 0.271 116 S C -0.172 174.502 174.600 0.124 0.000 1.326 116 S CA -0.409 57.819 58.200 0.046 0.000 1.024 116 S CB 2.115 65.353 63.200 0.065 0.000 0.921 116 S HN 0.408 nan 8.310 nan 0.000 0.527 117 H N 0.430 119.495 119.070 -0.008 0.000 2.667 117 H HA 0.623 5.216 4.556 0.063 0.000 0.353 117 H C -1.689 173.591 175.328 -0.081 0.000 1.072 117 H CA -0.770 55.245 56.048 -0.055 0.000 1.214 117 H CB 1.525 31.229 29.762 -0.098 0.000 1.600 117 H HN 0.536 nan 8.280 nan 0.000 0.527 118 V N 5.483 124.978 119.914 -0.699 0.000 2.376 118 V HA 0.483 4.641 4.120 0.063 0.000 0.287 118 V C 1.044 176.630 176.094 -0.847 0.000 1.015 118 V CA -0.195 61.741 62.300 -0.607 0.000 0.834 118 V CB 1.190 32.838 31.823 -0.292 0.000 1.001 118 V HN 1.034 nan 8.190 nan 0.000 0.428 119 G N 2.714 111.007 108.800 -0.846 0.000 2.651 119 G HA2 0.308 4.306 3.960 0.063 0.000 0.260 119 G HA3 0.308 4.306 3.960 0.063 0.000 0.260 119 G C -0.052 174.596 174.900 -0.420 0.000 1.216 119 G CA -0.420 44.299 45.100 -0.636 0.000 0.913 119 G HN 1.079 nan 8.290 nan 0.000 0.535 120 H N -1.482 117.440 119.070 -0.247 0.000 3.001 120 H HA 0.186 4.780 4.556 0.063 0.000 0.334 120 H C 0.211 175.282 175.328 -0.429 0.000 1.034 120 H CA 0.169 56.053 56.048 -0.273 0.000 1.420 120 H CB 0.322 29.921 29.762 -0.271 0.000 1.405 120 H HN 0.568 nan 8.280 nan 0.000 0.593 121 D N -0.047 120.187 120.400 -0.276 0.000 3.076 121 D HA -0.232 4.446 4.640 0.063 0.000 0.218 121 D C -0.400 175.689 176.300 -0.352 0.000 1.156 121 D CA 0.860 54.643 54.000 -0.361 0.000 0.921 121 D CB -1.806 38.584 40.800 -0.683 0.000 1.113 121 D HN 0.551 nan 8.370 nan 0.000 0.418 122 C N 1.016 120.130 119.300 -0.309 0.000 2.689 122 C HA 0.277 4.776 4.460 0.063 0.000 0.409 122 C C 0.907 175.826 174.990 -0.118 0.000 1.293 122 C CA -0.295 58.586 59.018 -0.229 0.000 2.136 122 C CB 0.210 27.817 27.740 -0.222 0.000 2.719 122 C HN 0.212 nan 8.230 nan 0.000 0.644 123 I N 3.779 124.305 120.570 -0.074 0.000 2.439 123 I HA 0.418 4.626 4.170 0.063 0.000 0.285 123 I C -0.495 175.635 176.117 0.021 0.000 1.021 123 I CA -0.308 60.989 61.300 -0.005 0.000 1.091 123 I CB 1.079 39.099 38.000 0.032 0.000 1.242 123 I HN 0.379 nan 8.210 nan 0.000 0.439 124 L N 4.943 126.193 121.223 0.044 0.000 2.346 124 L HA 0.725 5.103 4.340 0.063 0.000 0.276 124 L C 0.973 177.876 176.870 0.055 0.000 1.006 124 L CA 0.020 54.895 54.840 0.058 0.000 0.817 124 L CB 1.903 44.023 42.059 0.102 0.000 1.272 124 L HN 0.691 nan 8.230 nan 0.000 0.421 125 G N 1.747 110.569 108.800 0.037 0.000 3.022 125 G HA2 0.160 4.158 3.960 0.063 0.000 0.157 125 G HA3 0.160 4.158 3.960 0.063 0.000 0.157 125 G C -0.170 174.715 174.900 -0.024 0.000 1.691 125 G CA -0.305 44.807 45.100 0.020 0.000 1.079 125 G HN 0.549 nan 8.290 nan 0.000 0.549 126 N N 0.507 119.161 118.700 -0.077 0.000 2.335 126 N HA 0.259 5.037 4.740 0.063 0.000 0.304 126 N C -0.264 175.036 175.510 -0.350 0.000 1.135 126 N CA -0.669 52.288 53.050 -0.155 0.000 0.817 126 N CB 1.411 39.829 38.487 -0.115 0.000 1.294 126 N HN 0.504 nan 8.380 nan 0.000 0.497 127 N N -0.071 118.370 118.700 -0.431 0.000 2.741 127 N HA -0.169 4.609 4.740 0.063 0.000 0.251 127 N C -0.927 174.252 175.510 -0.551 0.000 1.112 127 N CA 0.612 53.245 53.050 -0.694 0.000 0.750 127 N CB -0.959 36.541 38.487 -1.646 0.000 1.119 127 N HN 0.597 nan 8.380 nan 0.000 0.561 128 N N 0.832 119.309 118.700 -0.372 0.000 2.515 128 N HA 0.433 5.211 4.740 0.063 0.000 0.279 128 N C 0.310 175.619 175.510 -0.334 0.000 1.164 128 N CA 0.100 52.976 53.050 -0.289 0.000 0.982 128 N CB 1.211 39.553 38.487 -0.241 0.000 1.170 128 N HN 0.168 nan 8.380 nan 0.000 0.474 129 I N 1.585 121.996 120.570 -0.266 0.000 2.436 129 I HA 0.218 4.426 4.170 0.063 0.000 0.289 129 I C -0.765 175.085 176.117 -0.446 0.000 1.010 129 I CA -0.762 60.345 61.300 -0.322 0.000 1.098 129 I CB 1.863 39.770 38.000 -0.154 0.000 1.266 129 I HN 0.146 nan 8.210 nan 0.000 0.434 130 L N 6.740 127.717 121.223 -0.409 0.000 2.301 130 L HA 0.465 4.843 4.340 0.063 0.000 0.278 130 L C 0.218 176.966 176.870 -0.203 0.000 1.022 130 L CA 0.211 54.882 54.840 -0.282 0.000 0.854 130 L CB 1.065 43.057 42.059 -0.112 0.000 1.226 130 L HN 0.574 nan 8.230 nan 0.000 0.429 131 T N 2.729 117.117 114.554 -0.277 0.000 2.726 131 T HA 0.104 4.492 4.350 0.063 0.000 0.294 131 T C 0.124 174.815 174.700 -0.015 0.000 1.013 131 T CA -0.279 61.732 62.100 -0.148 0.000 0.996 131 T CB 0.179 68.916 68.868 -0.218 0.000 1.016 131 T HN 0.365 nan 8.240 nan 0.000 0.529 132 H N 0.426 119.491 119.070 -0.009 0.000 3.125 132 H HA 0.091 4.685 4.556 0.063 0.000 0.310 132 H C 1.565 176.908 175.328 0.024 0.000 0.980 132 H CA 1.798 57.863 56.048 0.028 0.000 1.422 132 H CB -0.198 29.587 29.762 0.037 0.000 1.432 132 H HN 0.993 nan 8.280 nan 0.000 0.577 133 G N 2.987 111.771 108.800 -0.027 0.000 2.184 133 G HA2 -0.291 3.707 3.960 0.063 0.000 0.264 133 G HA3 -0.291 3.707 3.960 0.063 0.000 0.264 133 G C 0.447 175.367 174.900 0.032 0.000 0.975 133 G CA 0.370 45.498 45.100 0.046 0.000 0.642 133 G HN 0.918 nan 8.290 nan 0.000 0.536 134 A N -0.365 122.463 122.820 0.013 0.000 2.425 134 A HA 0.721 5.079 4.320 0.063 0.000 0.249 134 A C 0.586 178.183 177.584 0.022 0.000 1.084 134 A CA 0.452 52.490 52.037 0.003 0.000 0.781 134 A CB 0.925 19.903 19.000 -0.037 0.000 1.019 134 A HN 1.895 nan 8.150 nan 0.000 0.490 135 V N 1.241 121.168 119.914 0.021 0.000 2.531 135 V HA 0.702 4.860 4.120 0.063 0.000 0.301 135 V C -0.627 175.461 176.094 -0.010 0.000 1.034 135 V CA -0.746 61.585 62.300 0.051 0.000 0.865 135 V CB 1.063 32.938 31.823 0.086 0.000 0.995 135 V HN 0.675 nan 8.190 nan 0.000 0.424 136 L N 4.975 126.150 121.223 -0.081 0.000 2.282 136 L HA 0.826 5.204 4.340 0.063 0.000 0.288 136 L C 0.991 177.737 176.870 -0.207 0.000 1.033 136 L CA -0.461 54.291 54.840 -0.146 0.000 0.807 136 L CB 1.505 43.458 42.059 -0.177 0.000 1.209 136 L HN 0.951 nan 8.230 nan 0.000 0.423 137 A N 2.563 125.270 122.820 -0.188 0.000 2.325 137 A HA 0.512 4.870 4.320 0.063 0.000 0.260 137 A C 0.789 178.130 177.584 -0.405 0.000 1.133 137 A CA 0.286 52.174 52.037 -0.248 0.000 0.801 137 A CB -0.050 18.797 19.000 -0.254 0.000 1.092 137 A HN 0.801 nan 8.150 nan 0.000 0.504 138 G N -1.928 106.531 108.800 -0.569 0.000 2.630 138 G HA2 0.364 4.362 3.960 0.063 0.000 0.236 138 G HA3 0.364 4.362 3.960 0.063 0.000 0.236 138 G C 0.175 174.663 174.900 -0.687 0.000 1.248 138 G CA 0.521 45.044 45.100 -0.962 0.000 0.844 138 G HN 1.053 nan 8.290 nan 0.000 0.588 139 H N -1.969 116.707 119.070 -0.657 0.000 2.791 139 H HA -0.164 4.430 4.556 0.064 0.000 0.302 139 H C 0.146 175.126 175.328 -0.579 0.000 1.198 139 H CA 0.768 56.418 56.048 -0.663 0.000 1.145 139 H CB -1.959 27.053 29.762 -1.250 0.000 1.385 139 H HN 0.257 nan 8.280 nan 0.000 0.409 140 V N 1.072 120.778 119.914 -0.346 0.000 2.539 140 V HA 0.358 4.516 4.120 0.063 0.000 0.292 140 V C 0.900 176.857 176.094 -0.227 0.000 1.045 140 V CA -0.177 61.959 62.300 -0.273 0.000 0.945 140 V CB 2.207 33.910 31.823 -0.200 0.000 0.993 140 V HN 0.303 nan 8.190 nan 0.000 0.464 141 T N 5.687 120.103 114.554 -0.230 0.000 2.809 141 T HA 0.658 5.046 4.350 0.063 0.000 0.284 141 T C -0.781 173.951 174.700 0.053 0.000 0.992 141 T CA -0.352 61.689 62.100 -0.098 0.000 0.957 141 T CB 1.172 69.951 68.868 -0.149 0.000 0.942 141 T HN 0.208 nan 8.240 nan 0.000 0.439 142 L N 2.372 123.638 121.223 0.071 0.000 2.331 142 L HA 0.729 5.107 4.340 0.063 0.000 0.275 142 L C 1.169 178.116 176.870 0.129 0.000 1.022 142 L CA -0.091 54.808 54.840 0.099 0.000 0.812 142 L CB 1.375 43.454 42.059 0.033 0.000 1.257 142 L HN 0.796 nan 8.230 nan 0.000 0.435 143 G N 1.127 110.017 108.800 0.151 0.000 3.152 143 G HA2 0.148 4.147 3.960 0.063 0.000 0.157 143 G HA3 0.148 4.147 3.960 0.063 0.000 0.157 143 G C -0.163 174.761 174.900 0.041 0.000 1.786 143 G CA -0.283 44.895 45.100 0.130 0.000 1.055 143 G HN 0.548 nan 8.290 nan 0.000 0.528 144 N N -0.903 117.805 118.700 0.015 0.000 2.319 144 N HA 0.394 5.172 4.740 0.063 0.000 0.305 144 N C -0.697 174.746 175.510 -0.111 0.000 1.103 144 N CA -0.667 52.348 53.050 -0.059 0.000 0.815 144 N CB 1.716 40.214 38.487 0.019 0.000 1.288 144 N HN 0.301 nan 8.380 nan 0.000 0.493 145 F N -0.973 118.797 119.950 -0.299 0.000 3.093 145 F HA -0.276 4.289 4.527 0.064 0.000 0.287 145 F C 0.502 176.169 175.800 -0.221 0.000 0.882 145 F CA 0.318 58.097 58.000 -0.368 0.000 1.063 145 F CB -1.559 36.904 39.000 -0.895 0.000 1.097 145 F HN 0.516 nan 8.300 nan 0.000 0.604 146 A N 0.089 122.902 122.820 -0.012 0.000 2.327 146 A HA 0.615 4.973 4.320 0.063 0.000 0.283 146 A C -0.649 176.983 177.584 0.080 0.000 1.127 146 A CA -0.237 51.826 52.037 0.043 0.000 0.810 146 A CB 0.498 19.505 19.000 0.012 0.000 1.066 146 A HN 0.348 nan 8.150 nan 0.000 0.492 147 F N 3.754 123.690 119.950 -0.024 0.000 2.403 147 F HA 0.533 5.099 4.527 0.064 0.000 0.355 147 F C -0.636 175.147 175.800 -0.029 0.000 1.119 147 F CA -0.917 57.063 58.000 -0.034 0.000 1.007 147 F CB 0.951 39.941 39.000 -0.016 0.000 1.194 147 F HN 0.372 nan 8.300 nan 0.000 0.443 148 I N 5.235 125.520 120.570 -0.474 0.000 2.312 148 I HA 0.202 4.410 4.170 0.063 0.000 0.290 148 I C 0.530 176.309 176.117 -0.563 0.000 1.008 148 I CA -0.223 60.877 61.300 -0.333 0.000 1.226 148 I CB 1.010 38.877 38.000 -0.223 0.000 1.371 148 I HN 0.526 nan 8.210 nan 0.000 0.468 149 S N 4.350 119.886 115.700 -0.273 0.000 2.625 149 S HA 0.490 4.998 4.470 0.063 0.000 0.262 149 S C 0.604 175.154 174.600 -0.085 0.000 1.223 149 S CA -0.203 57.916 58.200 -0.136 0.000 0.993 149 S CB 1.024 64.311 63.200 0.145 0.000 1.051 149 S HN 0.802 nan 8.310 nan 0.000 0.562 150 G N 0.153 108.955 108.800 0.003 0.000 2.442 150 G HA2 0.439 4.437 3.960 0.063 0.000 0.249 150 G HA3 0.439 4.437 3.960 0.063 0.000 0.249 150 G C 0.068 174.986 174.900 0.030 0.000 1.263 150 G CA -0.433 44.686 45.100 0.032 0.000 0.846 150 G HN 1.040 nan 8.290 nan 0.000 0.555 151 L N -0.162 121.083 121.223 0.036 0.000 3.843 151 L HA -0.185 4.193 4.340 0.063 0.000 0.411 151 L C 0.479 177.359 176.870 0.016 0.000 1.205 151 L CA -0.312 54.547 54.840 0.031 0.000 0.945 151 L CB -2.093 39.988 42.059 0.037 0.000 1.929 151 L HN 0.294 nan 8.230 nan 0.000 0.934 152 V N 0.347 120.263 119.914 0.003 0.000 2.649 152 V HA 0.649 4.807 4.120 0.063 0.000 0.292 152 V C 0.909 177.004 176.094 0.001 0.000 1.055 152 V CA 0.401 62.700 62.300 -0.002 0.000 1.023 152 V CB 1.637 33.449 31.823 -0.019 0.000 0.992 152 V HN 0.364 nan 8.190 nan 0.000 0.480 153 A N 4.776 127.600 122.820 0.007 0.000 2.330 153 A HA 0.774 5.132 4.320 0.063 0.000 0.313 153 A C -0.914 176.679 177.584 0.015 0.000 1.124 153 A CA -0.483 51.559 52.037 0.008 0.000 0.774 153 A CB 1.407 20.414 19.000 0.012 0.000 1.198 153 A HN 0.612 nan 8.150 nan 0.000 0.465 154 V N 3.960 123.875 119.914 0.003 0.000 2.417 154 V HA 0.260 4.418 4.120 0.063 0.000 0.291 154 V C 0.350 176.457 176.094 0.022 0.000 1.024 154 V CA -0.697 61.613 62.300 0.018 0.000 0.861 154 V CB 1.296 33.113 31.823 -0.009 0.000 0.985 154 V HN 0.957 nan 8.190 nan 0.000 0.436 155 H N 5.584 124.640 119.070 -0.024 0.000 2.707 155 H HA 0.136 4.730 4.556 0.064 0.000 0.359 155 H C 0.240 175.541 175.328 -0.045 0.000 1.113 155 H CA -0.395 55.643 56.048 -0.016 0.000 1.422 155 H CB 1.221 30.994 29.762 0.017 0.000 1.443 155 H HN 0.809 nan 8.280 nan 0.000 0.591 156 Q N 3.430 123.094 119.800 -0.228 0.000 2.333 156 Q HA -0.126 4.253 4.340 0.063 0.000 0.299 156 Q C -0.176 175.898 176.000 0.123 0.000 1.067 156 Q CA 0.156 55.843 55.803 -0.192 0.000 0.943 156 Q CB 0.181 28.749 28.738 -0.283 0.000 1.233 156 Q HN 0.731 nan 8.270 nan 0.000 0.401 157 F N -2.128 117.810 119.950 -0.019 0.000 2.840 157 F HA -0.245 4.320 4.527 0.064 0.000 0.310 157 F C 0.131 175.848 175.800 -0.138 0.000 0.688 157 F CA 0.435 58.378 58.000 -0.096 0.000 1.286 157 F CB -2.126 36.855 39.000 -0.031 0.000 1.612 157 F HN 0.610 nan 8.300 nan 0.000 0.335 158 C N 0.952 120.257 119.300 0.007 0.000 2.539 158 C HA 0.583 5.081 4.460 0.063 0.000 0.392 158 C C 0.589 175.489 174.990 -0.150 0.000 1.269 158 C CA -0.314 58.713 59.018 0.015 0.000 2.250 158 C CB 0.128 27.913 27.740 0.075 0.000 2.584 158 C HN 0.206 nan 8.230 nan 0.000 0.589 159 F N 1.170 121.172 119.950 0.087 0.000 2.480 159 F HA 0.566 5.132 4.527 0.064 0.000 0.329 159 F C 0.076 176.032 175.800 0.260 0.000 1.091 159 F CA -0.549 57.534 58.000 0.139 0.000 0.972 159 F CB 1.327 40.352 39.000 0.042 0.000 1.150 159 F HN 0.171 nan 8.300 nan 0.000 0.467 160 V N 2.638 122.798 119.914 0.409 0.000 2.378 160 V HA 0.545 4.703 4.120 0.063 0.000 0.288 160 V C 0.416 176.659 176.094 0.249 0.000 1.016 160 V CA -0.957 61.504 62.300 0.269 0.000 0.840 160 V CB 1.092 32.990 31.823 0.125 0.000 0.994 160 V HN 0.916 nan 8.190 nan 0.000 0.431 161 G N 2.609 111.434 108.800 0.041 0.000 2.569 161 G HA2 0.295 4.293 3.960 0.063 0.000 0.249 161 G HA3 0.295 4.293 3.960 0.063 0.000 0.249 161 G C -0.328 174.563 174.900 -0.015 0.000 1.216 161 G CA -0.430 44.588 45.100 -0.137 0.000 0.845 161 G HN 0.673 nan 8.290 nan 0.000 0.568 162 D N -0.401 120.064 120.400 0.108 0.000 2.506 162 D HA 0.004 4.682 4.640 0.063 0.000 0.234 162 D C 0.287 176.651 176.300 0.106 0.000 1.143 162 D CA 0.947 55.009 54.000 0.103 0.000 0.871 162 D CB 0.015 40.979 40.800 0.273 0.000 1.190 162 D HN 0.479 nan 8.370 nan 0.000 0.459 163 Y N -1.432 118.945 120.300 0.130 0.000 4.079 163 Y HA -0.314 4.274 4.550 0.064 0.000 0.223 163 Y C 0.798 176.724 175.900 0.042 0.000 1.155 163 Y CA 0.639 58.807 58.100 0.113 0.000 1.805 163 Y CB -1.835 36.713 38.460 0.146 0.000 1.571 163 Y HN 0.330 nan 8.280 nan 0.000 0.654 164 S N -0.072 115.693 115.700 0.110 0.000 2.687 164 S HA 0.805 5.313 4.470 0.063 0.000 0.283 164 S C -0.308 174.354 174.600 0.103 0.000 1.170 164 S CA -0.631 57.606 58.200 0.061 0.000 1.008 164 S CB 2.446 65.637 63.200 -0.015 0.000 1.026 164 S HN 0.364 nan 8.310 nan 0.000 0.541 165 M N 2.044 121.694 119.600 0.083 0.000 2.263 165 M HA 0.601 5.119 4.480 0.063 0.000 0.295 165 M C -2.157 174.198 176.300 0.092 0.000 1.028 165 M CA -0.490 54.891 55.300 0.134 0.000 0.921 165 M CB 1.748 34.403 32.600 0.091 0.000 1.601 165 M HN 0.463 nan 8.290 nan 0.000 0.440 166 V N 5.008 124.991 119.914 0.115 0.000 2.357 166 V HA 0.841 4.999 4.120 0.063 0.000 0.284 166 V C 0.533 176.680 176.094 0.088 0.000 1.018 166 V CA -0.669 61.668 62.300 0.061 0.000 0.841 166 V CB 0.685 32.521 31.823 0.023 0.000 0.991 166 V HN 1.063 nan 8.190 nan 0.000 0.437 167 A N 3.900 126.757 122.820 0.060 0.000 2.346 167 A HA 0.649 5.007 4.320 0.063 0.000 0.252 167 A C 0.998 178.614 177.584 0.053 0.000 1.089 167 A CA 0.325 52.402 52.037 0.067 0.000 0.797 167 A CB 0.147 19.165 19.000 0.030 0.000 1.047 167 A HN 1.152 nan 8.150 nan 0.000 0.494 168 G N -1.153 107.683 108.800 0.060 0.000 2.414 168 G HA2 0.416 4.414 3.960 0.063 0.000 0.236 168 G HA3 0.416 4.414 3.960 0.063 0.000 0.236 168 G C 0.396 175.311 174.900 0.026 0.000 1.293 168 G CA 0.230 45.356 45.100 0.044 0.000 0.869 168 G HN 1.477 nan 8.290 nan 0.000 0.556 169 L N -0.920 120.316 121.223 0.021 0.000 4.496 169 L HA -0.208 4.170 4.340 0.063 0.000 0.419 169 L C 1.530 178.408 176.870 0.012 0.000 1.139 169 L CA 0.259 55.108 54.840 0.016 0.000 0.975 169 L CB -1.692 40.376 42.059 0.015 0.000 2.099 169 L HN 0.866 nan 8.230 nan 0.000 0.818 170 A N 0.795 123.621 122.820 0.011 0.000 2.401 170 A HA 0.372 4.730 4.320 0.063 0.000 0.259 170 A C 0.589 178.179 177.584 0.010 0.000 1.103 170 A CA 0.036 52.077 52.037 0.007 0.000 0.789 170 A CB 0.522 19.524 19.000 0.004 0.000 1.035 170 A HN 0.209 nan 8.150 nan 0.000 0.491 171 K N 3.218 123.625 120.400 0.012 0.000 2.268 171 K HA 0.435 4.793 4.320 0.063 0.000 0.276 171 K C -1.287 175.328 176.600 0.024 0.000 1.080 171 K CA -0.265 56.035 56.287 0.022 0.000 0.910 171 K CB 0.549 33.063 32.500 0.023 0.000 1.163 171 K HN 0.446 nan 8.250 nan 0.000 0.465 172 V N 6.036 125.971 119.914 0.035 0.000 2.348 172 V HA 0.071 4.229 4.120 0.063 0.000 0.270 172 V C 0.928 177.061 176.094 0.064 0.000 1.037 172 V CA -0.374 61.949 62.300 0.039 0.000 0.872 172 V CB 1.079 32.925 31.823 0.038 0.000 1.002 172 V HN 0.719 nan 8.190 nan 0.000 0.464 173 V N 1.516 121.445 119.914 0.025 0.000 3.604 173 V HA 0.415 4.573 4.120 0.063 0.000 0.277 173 V C 0.448 176.500 176.094 -0.070 0.000 1.399 173 V CA 0.363 62.639 62.300 -0.040 0.000 1.034 173 V CB -0.127 31.647 31.823 -0.081 0.000 0.824 173 V HN 0.759 nan 8.190 nan 0.000 0.439 174 Q N -0.007 119.789 119.800 -0.007 0.000 2.683 174 Q HA 0.410 4.788 4.340 0.063 0.000 0.302 174 Q C -1.375 174.663 176.000 0.064 0.000 1.042 174 Q CA -1.098 54.713 55.803 0.013 0.000 0.773 174 Q CB 1.566 30.305 28.738 0.001 0.000 1.508 174 Q HN 0.258 nan 8.270 nan 0.000 0.459 175 D N 0.690 121.142 120.400 0.087 0.000 2.423 175 D HA 0.106 4.784 4.640 0.063 0.000 0.238 175 D C -0.810 175.601 176.300 0.186 0.000 1.142 175 D CA 0.287 54.400 54.000 0.188 0.000 0.884 175 D CB 0.775 41.682 40.800 0.178 0.000 1.199 175 D HN 0.040 nan 8.370 nan 0.000 0.438 176 V N 4.706 124.757 119.914 0.228 0.000 2.333 176 V HA 0.252 4.410 4.120 0.063 0.000 0.274 176 V C -1.941 174.134 176.094 -0.032 0.000 1.028 176 V CA -1.467 60.888 62.300 0.091 0.000 0.851 176 V CB 1.328 33.183 31.823 0.054 0.000 1.000 176 V HN 0.456 nan 8.190 nan 0.000 0.456 177 P HA 0.272 nan 4.420 nan 0.000 0.274 177 P C -2.700 174.327 177.300 -0.455 0.000 1.237 177 P CA -1.849 60.999 63.100 -0.421 0.000 0.793 177 P CB 0.203 31.961 31.700 0.098 0.000 0.977 178 P HA -0.030 nan 4.420 nan 0.000 0.272 178 P C -0.357 176.751 177.300 -0.319 0.000 1.223 178 P CA 0.394 63.112 63.100 -0.637 0.000 0.784 178 P CB -0.117 30.974 31.700 -1.015 0.000 0.923 179 Y N -2.352 118.033 120.300 0.142 0.000 4.881 179 Y HA -0.216 4.372 4.550 0.064 0.000 0.241 179 Y C 0.551 176.464 175.900 0.022 0.000 0.985 179 Y CA 0.779 58.943 58.100 0.106 0.000 1.976 179 Y CB -2.801 35.765 38.460 0.177 0.000 1.528 179 Y HN 0.191 nan 8.280 nan 0.000 0.581 180 S N -0.748 114.970 115.700 0.030 0.000 2.664 180 S HA 0.783 5.291 4.470 0.063 0.000 0.304 180 S C 0.329 174.900 174.600 -0.049 0.000 1.099 180 S CA -0.604 57.552 58.200 -0.073 0.000 1.003 180 S CB 2.295 65.373 63.200 -0.204 0.000 1.092 180 S HN 0.133 nan 8.310 nan 0.000 0.525 181 T N 1.634 116.143 114.554 -0.074 0.000 2.797 181 T HA 0.603 4.991 4.350 0.063 0.000 0.279 181 T C -0.910 173.735 174.700 -0.093 0.000 0.991 181 T CA -0.421 61.645 62.100 -0.056 0.000 0.979 181 T CB 1.175 70.017 68.868 -0.044 0.000 0.943 181 T HN 0.303 nan 8.240 nan 0.000 0.444 182 V N 3.004 122.882 119.914 -0.059 0.000 2.588 182 V HA 0.651 4.809 4.120 0.063 0.000 0.304 182 V C -0.840 175.227 176.094 -0.045 0.000 1.042 182 V CA -0.687 61.570 62.300 -0.072 0.000 0.877 182 V CB 2.090 33.883 31.823 -0.051 0.000 0.996 182 V HN 0.981 nan 8.190 nan 0.000 0.425 183 D N 2.480 122.844 120.400 -0.059 0.000 2.859 183 D HA 0.748 5.426 4.640 0.063 0.000 0.223 183 D C -0.284 175.993 176.300 -0.038 0.000 1.218 183 D CA 0.849 54.827 54.000 -0.037 0.000 0.850 183 D CB 2.170 42.948 40.800 -0.037 0.000 1.656 183 D HN 1.057 nan 8.370 nan 0.000 0.484 184 G N 1.818 110.605 108.800 -0.020 0.000 2.440 184 G HA2 0.211 4.209 3.960 0.063 0.000 0.684 184 G HA3 0.211 4.209 3.960 0.063 0.000 0.684 184 G C -1.574 173.320 174.900 -0.009 0.000 1.309 184 G CA -0.838 44.252 45.100 -0.017 0.000 0.931 184 G HN 0.665 nan 8.290 nan 0.000 0.612 185 N N 1.177 119.873 118.700 -0.006 0.000 2.577 185 N HA 0.580 5.359 4.740 0.063 0.000 0.275 185 N C -1.868 173.641 175.510 -0.001 0.000 1.091 185 N CA -1.104 51.946 53.050 -0.001 0.000 0.843 185 N CB 1.301 39.791 38.487 0.005 0.000 1.295 185 N HN 0.704 nan 8.380 nan 0.000 0.530 186 P HA 0.279 nan 4.420 nan 0.000 0.275 186 P C -0.380 176.910 177.300 -0.016 0.000 1.227 186 P CA -0.312 62.785 63.100 -0.006 0.000 0.781 186 P CB 0.730 32.427 31.700 -0.005 0.000 0.906 187 S N 1.077 116.767 115.700 -0.017 0.000 2.601 187 S HA 0.586 5.095 4.470 0.063 0.000 0.271 187 S C 0.228 174.797 174.600 -0.052 0.000 1.305 187 S CA -0.464 57.717 58.200 -0.032 0.000 1.022 187 S CB 0.754 63.940 63.200 -0.023 0.000 0.940 187 S HN 0.776 nan 8.310 nan 0.000 0.525 188 T N -1.927 112.574 114.554 -0.089 0.000 2.883 188 T HA 0.538 4.926 4.350 0.063 0.000 0.301 188 T C -0.591 173.971 174.700 -0.230 0.000 1.158 188 T CA -0.939 61.072 62.100 -0.149 0.000 1.007 188 T CB 0.809 69.579 68.868 -0.162 0.000 1.186 188 T HN 0.536 nan 8.240 nan 0.000 0.499 189 V N 3.210 122.907 119.914 -0.362 0.000 2.446 189 V HA 0.151 4.309 4.120 0.063 0.000 0.276 189 V C 1.807 177.443 176.094 -0.764 0.000 1.030 189 V CA 0.249 62.252 62.300 -0.495 0.000 1.033 189 V CB 0.447 31.934 31.823 -0.559 0.000 0.993 189 V HN 0.912 nan 8.190 nan 0.000 0.477 190 V N 2.813 122.467 119.914 -0.432 0.000 2.825 190 V HA 0.644 4.802 4.120 0.063 0.000 0.246 190 V C 0.857 176.828 176.094 -0.205 0.000 1.068 190 V CA 1.429 63.535 62.300 -0.323 0.000 1.088 190 V CB -0.123 31.608 31.823 -0.155 0.000 0.733 190 V HN 1.018 nan 8.190 nan 0.000 0.468 191 G N -0.368 108.343 108.800 -0.149 0.000 2.392 191 G HA2 0.357 4.356 3.960 0.063 0.000 0.260 191 G HA3 0.357 4.356 3.960 0.063 0.000 0.260 191 G C -1.569 173.315 174.900 -0.026 0.000 1.226 191 G CA -0.666 44.443 45.100 0.016 0.000 0.913 191 G HN 0.281 nan 8.290 nan 0.000 0.483 192 L N 0.899 122.136 121.223 0.024 0.000 2.375 192 L HA 0.383 4.761 4.340 0.063 0.000 0.271 192 L C 0.293 177.167 176.870 0.007 0.000 1.107 192 L CA -0.788 54.069 54.840 0.028 0.000 0.806 192 L CB 1.240 43.346 42.059 0.078 0.000 1.146 192 L HN 0.504 nan 8.230 nan 0.000 0.447 193 N N 0.660 119.370 118.700 0.017 0.000 3.050 193 N HA 0.046 4.824 4.740 0.063 0.000 0.289 193 N C 0.696 176.183 175.510 -0.038 0.000 1.209 193 N CA 0.141 53.190 53.050 -0.003 0.000 1.154 193 N CB 0.433 38.936 38.487 0.028 0.000 1.444 193 N HN 0.529 nan 8.380 nan 0.000 0.529 194 S N 0.352 116.026 115.700 -0.042 0.000 2.356 194 S HA -0.120 4.389 4.470 0.063 0.000 0.223 194 S C 1.886 176.432 174.600 -0.090 0.000 1.032 194 S CA 1.048 59.209 58.200 -0.064 0.000 1.005 194 S CB -0.105 63.071 63.200 -0.040 0.000 0.867 194 S HN 0.397 nan 8.310 nan 0.000 0.449 195 V N 1.716 121.583 119.914 -0.078 0.000 2.332 195 V HA -0.198 3.960 4.120 0.063 0.000 0.248 195 V C 2.585 178.621 176.094 -0.098 0.000 1.055 195 V CA 2.025 64.273 62.300 -0.087 0.000 1.038 195 V CB -1.471 30.296 31.823 -0.093 0.000 0.651 195 V HN 0.610 nan 8.190 nan 0.000 0.450 196 G N -1.223 107.523 108.800 -0.089 0.000 2.408 196 G HA2 -0.226 3.772 3.960 0.063 0.000 0.217 196 G HA3 -0.226 3.772 3.960 0.063 0.000 0.217 196 G C 1.602 176.397 174.900 -0.174 0.000 1.150 196 G CA 0.874 45.941 45.100 -0.054 0.000 0.776 196 G HN 0.437 nan 8.290 nan 0.000 0.542 197 M N -0.238 119.162 119.600 -0.334 0.000 2.236 197 M HA 0.082 4.600 4.480 0.063 0.000 0.266 197 M C 2.547 178.616 176.300 -0.385 0.000 1.070 197 M CA 0.968 55.837 55.300 -0.718 0.000 1.137 197 M CB -0.091 32.043 32.600 -0.777 0.000 1.378 197 M HN 0.103 nan 8.290 nan 0.000 0.426 198 K N 0.310 120.593 120.400 -0.195 0.000 2.063 198 K HA -0.139 4.219 4.320 0.063 0.000 0.208 198 K C 1.927 178.485 176.600 -0.071 0.000 1.048 198 K CA 1.392 57.622 56.287 -0.096 0.000 0.928 198 K CB -0.122 32.335 32.500 -0.072 0.000 0.713 198 K HN 0.297 nan 8.250 nan 0.000 0.442 199 R N -0.014 120.438 120.500 -0.080 0.000 2.193 199 R HA -0.061 4.317 4.340 0.063 0.000 0.229 199 R C 1.564 177.837 176.300 -0.046 0.000 1.110 199 R CA 1.084 57.157 56.100 -0.046 0.000 0.988 199 R CB -0.070 30.214 30.300 -0.026 0.000 0.871 199 R HN 0.114 nan 8.270 nan 0.000 0.458 200 A N 0.051 122.821 122.820 -0.083 0.000 2.460 200 A HA 0.360 4.718 4.320 0.063 0.000 0.258 200 A C 1.266 178.903 177.584 0.089 0.000 1.300 200 A CA 0.345 52.346 52.037 -0.060 0.000 0.913 200 A CB 0.024 18.850 19.000 -0.289 0.000 1.031 200 A HN 0.371 nan 8.150 nan 0.000 0.512 201 G N -1.013 107.820 108.800 0.054 0.000 2.196 201 G HA2 -0.304 3.694 3.960 0.063 0.000 0.268 201 G HA3 -0.304 3.694 3.960 0.063 0.000 0.268 201 G C 0.039 174.965 174.900 0.042 0.000 0.975 201 G CA 0.277 45.394 45.100 0.028 0.000 0.648 201 G HN 0.380 nan 8.290 nan 0.000 0.538 202 F N 2.864 122.699 119.950 -0.193 0.000 2.569 202 F HA 0.329 4.894 4.527 0.063 0.000 0.395 202 F C 1.706 177.425 175.800 -0.135 0.000 1.028 202 F CA 0.121 58.005 58.000 -0.193 0.000 1.158 202 F CB 0.144 38.993 39.000 -0.251 0.000 1.023 202 F HN 0.358 nan 8.300 nan 0.000 0.547 203 S N 4.767 120.461 115.700 -0.011 0.000 2.584 203 S HA 0.159 4.667 4.470 0.063 0.000 0.270 203 S C -1.713 172.887 174.600 0.001 0.000 1.346 203 S CA -1.118 57.070 58.200 -0.019 0.000 1.018 203 S CB 0.919 64.087 63.200 -0.053 0.000 0.899 203 S HN 0.366 nan 8.310 nan 0.000 0.542 204 P HA -0.154 nan 4.420 nan 0.000 0.216 204 P C 1.453 178.748 177.300 -0.009 0.000 1.154 204 P CA 1.279 64.375 63.100 -0.006 0.000 0.865 204 P CB 0.034 31.726 31.700 -0.013 0.000 0.789 205 E N -0.649 119.538 120.200 -0.022 0.000 2.077 205 E HA -0.103 4.285 4.350 0.063 0.000 0.193 205 E C 2.151 178.733 176.600 -0.031 0.000 0.989 205 E CA 0.911 57.293 56.400 -0.030 0.000 0.800 205 E CB -1.133 28.543 29.700 -0.041 0.000 0.746 205 E HN 0.089 nan 8.360 nan 0.000 0.452 206 V N 1.396 121.286 119.914 -0.039 0.000 2.287 206 V HA -0.274 3.884 4.120 0.063 0.000 0.248 206 V C 2.476 178.576 176.094 0.010 0.000 1.053 206 V CA 1.941 64.213 62.300 -0.047 0.000 1.027 206 V CB -0.462 31.286 31.823 -0.125 0.000 0.646 206 V HN 0.193 nan 8.190 nan 0.000 0.447 207 R N 0.014 120.542 120.500 0.046 0.000 2.083 207 R HA -0.204 4.174 4.340 0.063 0.000 0.237 207 R C 2.366 178.681 176.300 0.025 0.000 1.137 207 R CA 1.771 57.889 56.100 0.030 0.000 0.951 207 R CB -0.560 29.749 30.300 0.014 0.000 0.851 207 R HN 0.487 nan 8.270 nan 0.000 0.434 208 N N 0.628 119.339 118.700 0.018 0.000 2.069 208 N HA -0.166 4.612 4.740 0.063 0.000 0.191 208 N C 1.557 177.094 175.510 0.046 0.000 1.031 208 N CA 1.937 55.002 53.050 0.026 0.000 0.852 208 N CB -0.207 38.281 38.487 0.002 0.000 1.018 208 N HN 0.255 nan 8.380 nan 0.000 0.423 209 A N 0.646 123.478 122.820 0.019 0.000 1.898 209 A HA -0.014 4.345 4.320 0.063 0.000 0.216 209 A C 2.489 180.102 177.584 0.049 0.000 1.181 209 A CA 0.917 52.969 52.037 0.025 0.000 0.620 209 A CB -0.643 18.346 19.000 -0.019 0.000 0.819 209 A HN 0.344 nan 8.150 nan 0.000 0.442 210 I N -0.482 120.098 120.570 0.016 0.000 2.226 210 I HA -0.274 3.934 4.170 0.063 0.000 0.245 210 I C 2.555 178.749 176.117 0.129 0.000 1.100 210 I CA 1.754 63.065 61.300 0.019 0.000 1.374 210 I CB -0.197 37.769 38.000 -0.057 0.000 1.057 210 I HN 0.350 nan 8.210 nan 0.000 0.413 211 K N 0.265 120.753 120.400 0.147 0.000 2.026 211 K HA -0.288 4.070 4.320 0.063 0.000 0.208 211 K C 2.275 178.979 176.600 0.174 0.000 1.048 211 K CA 1.930 58.331 56.287 0.190 0.000 0.929 211 K CB -0.220 32.360 32.500 0.134 0.000 0.713 211 K HN 0.354 nan 8.250 nan 0.000 0.439 212 H N -0.011 119.087 119.070 0.047 0.000 2.387 212 H HA -0.052 4.542 4.556 0.063 0.000 0.299 212 H C 1.621 176.938 175.328 -0.018 0.000 1.090 212 H CA 1.880 57.939 56.048 0.019 0.000 1.332 212 H CB -0.092 29.665 29.762 -0.008 0.000 1.386 212 H HN 0.318 nan 8.280 nan 0.000 0.516 213 A N 0.065 122.836 122.820 -0.082 0.000 1.865 213 A HA -0.205 4.153 4.320 0.063 0.000 0.217 213 A C 2.010 179.397 177.584 -0.329 0.000 1.191 213 A CA 1.686 53.565 52.037 -0.263 0.000 0.623 213 A CB -1.191 17.626 19.000 -0.305 0.000 0.826 213 A HN 0.599 nan 8.150 nan 0.000 0.444 214 Y N -0.037 120.220 120.300 -0.072 0.000 2.439 214 Y HA -0.068 4.520 4.550 0.063 0.000 0.292 214 Y C 2.295 178.174 175.900 -0.036 0.000 1.130 214 Y CA 1.228 59.304 58.100 -0.040 0.000 1.254 214 Y CB -0.151 38.422 38.460 0.189 0.000 1.000 214 Y HN 0.311 nan 8.280 nan 0.000 0.554 215 K N 0.048 120.513 120.400 0.110 0.000 2.057 215 K HA -0.117 4.242 4.320 0.063 0.000 0.206 215 K C 1.905 178.464 176.600 -0.068 0.000 1.050 215 K CA 1.349 57.703 56.287 0.111 0.000 0.935 215 K CB -0.221 32.301 32.500 0.037 0.000 0.715 215 K HN 0.173 nan 8.250 nan 0.000 0.439 216 V N 1.686 121.455 119.914 -0.242 0.000 2.307 216 V HA -0.244 3.914 4.120 0.063 0.000 0.245 216 V C 2.339 178.283 176.094 -0.249 0.000 1.045 216 V CA 1.619 63.764 62.300 -0.259 0.000 1.024 216 V CB -0.290 31.329 31.823 -0.340 0.000 0.651 216 V HN 0.284 nan 8.190 nan 0.000 0.449 217 I N -1.466 118.895 120.570 -0.348 0.000 2.252 217 I HA -0.237 3.971 4.170 0.063 0.000 0.245 217 I C 2.133 177.962 176.117 -0.479 0.000 1.102 217 I CA 1.893 62.880 61.300 -0.521 0.000 1.385 217 I CB -0.186 37.311 38.000 -0.837 0.000 1.064 217 I HN 0.308 nan 8.210 nan 0.000 0.414 218 Y N -1.564 118.577 120.300 -0.266 0.000 2.483 218 Y HA 0.126 4.714 4.550 0.063 0.000 0.258 218 Y C 1.203 176.733 175.900 -0.617 0.000 1.083 218 Y CA 0.117 57.906 58.100 -0.518 0.000 1.283 218 Y CB 0.013 37.932 38.460 -0.902 0.000 1.178 218 Y HN 0.167 nan 8.280 nan 0.000 0.515 219 H N -2.293 116.776 119.070 -0.002 0.000 2.510 219 H HA 0.367 4.961 4.556 0.063 0.000 0.266 219 H C 0.689 175.998 175.328 -0.032 0.000 1.146 219 H CA 0.154 56.184 56.048 -0.031 0.000 0.993 219 H CB 0.617 30.357 29.762 -0.037 0.000 1.727 219 H HN -0.068 nan 8.280 nan 0.000 0.590 220 S N -0.201 115.516 115.700 0.028 0.000 2.730 220 S HA 0.227 4.735 4.470 0.063 0.000 0.244 220 S C 1.524 176.124 174.600 0.000 0.000 1.022 220 S CA 0.319 58.521 58.200 0.005 0.000 1.014 220 S CB 1.032 64.210 63.200 -0.037 0.000 0.963 220 S HN 0.719 nan 8.310 nan 0.000 0.540 221 G N 2.771 111.576 108.800 0.009 0.000 2.198 221 G HA2 -0.256 3.742 3.960 0.063 0.000 0.260 221 G HA3 -0.256 3.742 3.960 0.063 0.000 0.260 221 G C -0.000 174.898 174.900 -0.002 0.000 1.025 221 G CA 0.742 45.848 45.100 0.009 0.000 0.769 221 G HN 0.726 nan 8.290 nan 0.000 0.507 222 I N -2.648 117.912 120.570 -0.017 0.000 2.828 222 I HA 0.812 5.020 4.170 0.063 0.000 0.302 222 I C 0.507 176.607 176.117 -0.029 0.000 1.101 222 I CA -0.710 60.575 61.300 -0.025 0.000 1.031 222 I CB 2.002 39.980 38.000 -0.038 0.000 1.231 222 I HN 0.324 nan 8.210 nan 0.000 0.427 223 S N 2.407 118.095 115.700 -0.019 0.000 2.569 223 S HA 0.073 4.581 4.470 0.063 0.000 0.274 223 S C 0.956 175.530 174.600 -0.044 0.000 1.353 223 S CA 0.266 58.459 58.200 -0.012 0.000 1.023 223 S CB 0.843 64.042 63.200 -0.001 0.000 0.876 223 S HN 0.783 nan 8.310 nan 0.000 0.540 224 T N 2.241 116.778 114.554 -0.029 0.000 2.720 224 T HA -0.131 4.257 4.350 0.063 0.000 0.268 224 T C 2.000 176.654 174.700 -0.077 0.000 1.037 224 T CA 1.716 63.770 62.100 -0.076 0.000 1.144 224 T CB -0.321 68.567 68.868 0.032 0.000 0.864 224 T HN 0.627 nan 8.240 nan 0.000 0.444 225 R N 1.083 121.567 120.500 -0.026 0.000 2.083 225 R HA -0.048 4.330 4.340 0.063 0.000 0.237 225 R C 2.560 178.833 176.300 -0.045 0.000 1.137 225 R CA 1.364 57.449 56.100 -0.024 0.000 0.951 225 R CB -0.212 30.085 30.300 -0.004 0.000 0.851 225 R HN 0.362 nan 8.270 nan 0.000 0.434 226 K N 0.357 120.730 120.400 -0.045 0.000 2.148 226 K HA -0.043 4.315 4.320 0.063 0.000 0.204 226 K C 2.160 178.716 176.600 -0.073 0.000 1.050 226 K CA 1.193 57.451 56.287 -0.048 0.000 0.942 226 K CB -0.078 32.400 32.500 -0.036 0.000 0.724 226 K HN 0.165 nan 8.250 nan 0.000 0.446 227 A N 1.311 124.067 122.820 -0.107 0.000 1.898 227 A HA -0.107 4.251 4.320 0.063 0.000 0.216 227 A C 2.081 179.561 177.584 -0.174 0.000 1.181 227 A CA 1.149 53.093 52.037 -0.155 0.000 0.620 227 A CB -0.574 18.294 19.000 -0.219 0.000 0.819 227 A HN 0.137 nan 8.150 nan 0.000 0.442 228 L N -0.448 120.669 121.223 -0.178 0.000 2.046 228 L HA -0.182 4.196 4.340 0.063 0.000 0.208 228 L C 2.049 178.862 176.870 -0.096 0.000 1.077 228 L CA 1.417 56.161 54.840 -0.160 0.000 0.747 228 L CB -0.782 41.194 42.059 -0.137 0.000 0.896 228 L HN 0.308 nan 8.230 nan 0.000 0.432 229 D N 0.001 120.358 120.400 -0.071 0.000 2.144 229 D HA -0.218 4.460 4.640 0.063 0.000 0.199 229 D C 2.048 178.322 176.300 -0.043 0.000 0.984 229 D CA 1.186 55.158 54.000 -0.045 0.000 0.834 229 D CB 0.010 40.789 40.800 -0.035 0.000 0.955 229 D HN 0.390 nan 8.370 nan 0.000 0.465 230 E N 0.127 120.295 120.200 -0.054 0.000 2.106 230 E HA -0.089 4.299 4.350 0.063 0.000 0.192 230 E C 2.274 178.856 176.600 -0.031 0.000 0.984 230 E CA 0.344 56.719 56.400 -0.042 0.000 0.806 230 E CB 0.017 29.685 29.700 -0.053 0.000 0.750 230 E HN 0.206 nan 8.360 nan 0.000 0.458 231 L N 0.597 121.787 121.223 -0.054 0.000 2.201 231 L HA -0.125 4.253 4.340 0.063 0.000 0.212 231 L C 1.885 178.743 176.870 -0.019 0.000 1.105 231 L CA 0.961 55.781 54.840 -0.033 0.000 0.775 231 L CB -0.134 41.876 42.059 -0.081 0.000 0.913 231 L HN 0.115 nan 8.230 nan 0.000 0.440 232 E N -0.052 120.132 120.200 -0.027 0.000 2.511 232 E HA -0.045 4.343 4.350 0.063 0.000 0.196 232 E C 2.115 178.708 176.600 -0.011 0.000 1.066 232 E CA 0.473 56.863 56.400 -0.017 0.000 0.871 232 E CB 0.106 29.795 29.700 -0.018 0.000 0.863 232 E HN 0.453 nan 8.360 nan 0.000 0.520 233 A N 1.391 124.205 122.820 -0.010 0.000 1.933 233 A HA -0.117 4.241 4.320 0.063 0.000 0.218 233 A C 1.656 179.236 177.584 -0.007 0.000 1.175 233 A CA 0.747 52.780 52.037 -0.007 0.000 0.628 233 A CB -0.172 18.825 19.000 -0.005 0.000 0.814 233 A HN 0.206 nan 8.150 nan 0.000 0.444 234 S N -0.604 115.092 115.700 -0.007 0.000 2.549 234 S HA 0.368 4.876 4.470 0.063 0.000 0.283 234 S C 1.245 175.838 174.600 -0.012 0.000 1.320 234 S CA 0.032 58.224 58.200 -0.013 0.000 1.058 234 S CB 1.176 64.366 63.200 -0.017 0.000 0.882 234 S HN 0.512 nan 8.310 nan 0.000 0.498 235 G N 3.515 112.306 108.800 -0.015 0.000 2.623 235 G HA2 -0.013 3.985 3.960 0.063 0.000 0.214 235 G HA3 -0.013 3.985 3.960 0.063 0.000 0.214 235 G C 0.691 175.582 174.900 -0.015 0.000 1.138 235 G CA -0.164 44.928 45.100 -0.012 0.000 0.794 235 G HN 0.727 nan 8.290 nan 0.000 0.535 236 N N 0.409 119.097 118.700 -0.021 0.000 2.451 236 N HA 0.298 5.076 4.740 0.063 0.000 0.264 236 N C -0.275 175.219 175.510 -0.026 0.000 1.167 236 N CA -0.216 52.819 53.050 -0.025 0.000 0.898 236 N CB 0.383 38.850 38.487 -0.034 0.000 1.176 236 N HN 0.132 nan 8.380 nan 0.000 0.507 237 L N 2.063 123.276 121.223 -0.016 0.000 2.418 237 L HA 0.256 4.634 4.340 0.063 0.000 0.274 237 L C 0.767 177.633 176.870 -0.007 0.000 1.135 237 L CA -0.449 54.385 54.840 -0.010 0.000 0.870 237 L CB 0.192 42.250 42.059 -0.001 0.000 1.154 237 L HN 0.265 nan 8.230 nan 0.000 0.462 238 I N -0.099 120.464 120.570 -0.012 0.000 2.938 238 I HA 0.061 4.269 4.170 0.063 0.000 0.285 238 I C 1.141 177.269 176.117 0.019 0.000 1.182 238 I CA -0.536 60.756 61.300 -0.013 0.000 1.388 238 I CB 0.602 38.577 38.000 -0.041 0.000 1.390 238 I HN 0.542 nan 8.210 nan 0.000 0.600 239 E N 2.688 122.900 120.200 0.021 0.000 2.118 239 E HA -0.225 4.163 4.350 0.063 0.000 0.195 239 E C 1.896 178.587 176.600 0.151 0.000 0.992 239 E CA 1.543 57.983 56.400 0.066 0.000 0.804 239 E CB -0.294 29.428 29.700 0.037 0.000 0.741 239 E HN 0.724 nan 8.360 nan 0.000 0.458 240 Q N 0.112 119.994 119.800 0.136 0.000 2.096 240 Q HA -0.095 4.283 4.340 0.063 0.000 0.204 240 Q C 2.330 178.522 176.000 0.319 0.000 0.982 240 Q CA 1.142 57.120 55.803 0.291 0.000 0.850 240 Q CB -0.297 28.483 28.738 0.069 0.000 0.901 240 Q HN 0.118 nan 8.270 nan 0.000 0.422 241 V N 0.503 120.498 119.914 0.136 0.000 2.488 241 V HA -0.197 3.961 4.120 0.063 0.000 0.246 241 V C 1.909 178.045 176.094 0.070 0.000 1.046 241 V CA 1.500 63.836 62.300 0.060 0.000 1.053 241 V CB -0.385 31.436 31.823 -0.004 0.000 0.679 241 V HN 0.308 nan 8.190 nan 0.000 0.458 242 K N -0.549 119.912 120.400 0.102 0.000 2.103 242 K HA -0.247 4.111 4.320 0.063 0.000 0.207 242 K C 2.151 178.865 176.600 0.191 0.000 1.048 242 K CA 2.200 58.554 56.287 0.112 0.000 0.930 242 K CB -0.393 32.168 32.500 0.102 0.000 0.716 242 K HN 0.662 nan 8.250 nan 0.000 0.444 243 Y N 1.451 121.830 120.300 0.133 0.000 2.145 243 Y HA -0.223 4.365 4.550 0.063 0.000 0.286 243 Y C 1.985 178.021 175.900 0.227 0.000 1.145 243 Y CA 1.250 59.459 58.100 0.182 0.000 1.148 243 Y CB -0.087 38.502 38.460 0.215 0.000 0.981 243 Y HN -0.079 nan 8.280 nan 0.000 0.507 244 I N 0.463 121.021 120.570 -0.020 0.000 2.151 244 I HA -0.379 3.829 4.170 0.063 0.000 0.243 244 I C 2.293 178.474 176.117 0.107 0.000 1.080 244 I CA 1.779 63.043 61.300 -0.060 0.000 1.339 244 I CB -0.433 37.482 38.000 -0.141 0.000 1.039 244 I HN 0.312 nan 8.210 nan 0.000 0.409 245 I N 0.527 121.114 120.570 0.028 0.000 2.179 245 I HA -0.329 3.879 4.170 0.063 0.000 0.242 245 I C 2.633 178.824 176.117 0.123 0.000 1.088 245 I CA 1.524 62.839 61.300 0.025 0.000 1.357 245 I CB -0.394 37.596 38.000 -0.017 0.000 1.051 245 I HN 0.185 nan 8.210 nan 0.000 0.409 246 K N 0.728 121.208 120.400 0.132 0.000 2.097 246 K HA -0.236 4.122 4.320 0.063 0.000 0.206 246 K C 2.195 178.868 176.600 0.121 0.000 1.049 246 K CA 1.553 57.917 56.287 0.129 0.000 0.933 246 K CB -0.236 32.367 32.500 0.172 0.000 0.717 246 K HN 0.141 nan 8.250 nan 0.000 0.442 247 F N 0.321 120.266 119.950 -0.009 0.000 2.102 247 F HA -0.185 4.380 4.527 0.063 0.000 0.298 247 F C 1.548 177.316 175.800 -0.053 0.000 1.105 247 F CA 1.496 59.441 58.000 -0.091 0.000 1.239 247 F CB -0.201 38.654 39.000 -0.241 0.000 0.991 247 F HN -0.024 nan 8.300 nan 0.000 0.474 248 F N 0.632 120.640 119.950 0.096 0.000 2.134 248 F HA -0.127 4.438 4.527 0.064 0.000 0.299 248 F C 2.521 178.282 175.800 -0.065 0.000 1.097 248 F CA 1.610 59.626 58.000 0.027 0.000 1.264 248 F CB -0.729 38.297 39.000 0.043 0.000 1.001 248 F HN -0.175 nan 8.300 nan 0.000 0.479 249 R N -0.222 120.349 120.500 0.119 0.000 2.148 249 R HA -0.104 4.274 4.340 0.063 0.000 0.223 249 R C 1.078 177.346 176.300 -0.052 0.000 1.088 249 R CA 1.299 57.419 56.100 0.032 0.000 0.985 249 R CB -0.366 29.955 30.300 0.034 0.000 0.880 249 R HN 0.216 nan 8.270 nan 0.000 0.451 250 D N 0.171 120.490 120.400 -0.135 0.000 2.349 250 D HA -0.007 4.671 4.640 0.063 0.000 0.215 250 D C 0.286 176.394 176.300 -0.320 0.000 1.016 250 D CA 0.417 54.283 54.000 -0.224 0.000 0.870 250 D CB 0.143 40.771 40.800 -0.287 0.000 0.917 250 D HN -0.095 nan 8.370 nan 0.000 0.524 251 S N 0.785 116.285 115.700 -0.333 0.000 2.525 251 S HA -0.043 4.466 4.470 0.063 0.000 0.285 251 S C 0.898 175.425 174.600 -0.121 0.000 1.283 251 S CA -0.322 57.692 58.200 -0.310 0.000 1.072 251 S CB 0.614 63.644 63.200 -0.285 0.000 0.867 251 S HN 0.003 nan 8.310 nan 0.000 0.492 252 D N 4.364 124.759 120.400 -0.009 0.000 2.149 252 D HA 0.025 4.703 4.640 0.063 0.000 0.206 252 D C 1.751 178.061 176.300 0.016 0.000 0.967 252 D CA 1.122 55.145 54.000 0.039 0.000 0.848 252 D CB 0.034 40.919 40.800 0.141 0.000 0.998 252 D HN 0.591 nan 8.370 nan 0.000 0.474 253 R N 0.071 120.597 120.500 0.043 0.000 2.280 253 R HA 0.336 4.714 4.340 0.063 0.000 0.195 253 R C 0.855 177.150 176.300 -0.009 0.000 0.935 253 R CA 0.418 56.526 56.100 0.013 0.000 1.033 253 R CB 0.774 31.092 30.300 0.030 0.000 0.964 253 R HN 0.123 nan 8.270 nan 0.000 0.489 254 G N 0.406 109.192 108.800 -0.023 0.000 2.663 254 G HA2 -0.196 3.802 3.960 0.063 0.000 0.686 254 G HA3 -0.196 3.802 3.960 0.063 0.000 0.686 254 G C -0.779 174.093 174.900 -0.046 0.000 1.288 254 G CA -0.947 44.135 45.100 -0.031 0.000 0.836 254 G HN -0.009 nan 8.290 nan 0.000 0.584 255 V N 0.865 120.740 119.914 -0.065 0.000 2.532 255 V HA 0.593 4.751 4.120 0.063 0.000 0.295 255 V C 1.287 177.400 176.094 0.032 0.000 1.041 255 V CA -0.036 62.216 62.300 -0.081 0.000 0.926 255 V CB 1.581 33.165 31.823 -0.398 0.000 0.992 255 V HN 1.093 nan 8.190 nan 0.000 0.457 256 T N 4.431 119.009 114.554 0.040 0.000 2.923 256 T HA -0.040 4.348 4.350 0.063 0.000 0.304 256 T C 0.527 175.264 174.700 0.061 0.000 1.044 256 T CA 0.145 62.265 62.100 0.033 0.000 1.141 256 T CB -0.294 68.576 68.868 0.004 0.000 1.023 256 T HN 0.669 nan 8.240 nan 0.000 0.533 257 N N 2.584 121.308 118.700 0.040 0.000 2.407 257 N HA -0.040 4.738 4.740 0.063 0.000 0.250 257 N C 0.132 175.614 175.510 -0.048 0.000 1.236 257 N CA 0.179 53.261 53.050 0.052 0.000 0.879 257 N CB 0.222 38.727 38.487 0.032 0.000 1.088 257 N HN 0.585 nan 8.380 nan 0.000 0.450 258 H N 1.867 120.832 119.070 -0.175 0.000 2.562 258 H HA 0.120 4.714 4.556 0.064 0.000 0.352 258 H C 0.510 175.731 175.328 -0.178 0.000 1.125 258 H CA -0.128 55.686 56.048 -0.389 0.000 1.379 258 H CB 0.920 30.212 29.762 -0.783 0.000 1.464 258 H HN 0.454 nan 8.280 nan 0.000 0.563 259 R N 0.000 120.325 120.500 -0.292 0.000 2.786 259 R HA 0.000 4.378 4.340 0.063 0.000 0.208 259 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 259 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535