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 3f8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFSRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKSRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.081 176.094 -0.021 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 G N 1.558 110.340 108.800 -0.029 0.000 2.829 2 G HA2 0.548 4.508 3.960 -0.001 0.000 0.173 2 G HA3 0.548 4.508 3.960 -0.001 0.000 0.173 2 G C 0.443 175.299 174.900 -0.073 0.000 1.476 2 G CA 0.314 45.392 45.100 -0.036 0.000 1.072 2 G HN 1.296 nan 8.290 nan 0.000 0.577 3 S N -0.909 114.724 115.700 -0.112 0.000 2.579 3 S HA 0.341 4.811 4.470 -0.001 0.000 0.275 3 S C -0.267 174.189 174.600 -0.239 0.000 1.345 3 S CA -0.426 57.659 58.200 -0.191 0.000 1.031 3 S CB 1.203 64.273 63.200 -0.216 0.000 0.892 3 S HN 0.587 nan 8.310 nan 0.000 0.529 4 L N 2.667 123.756 121.223 -0.222 0.000 2.289 4 L HA 0.583 4.922 4.340 -0.001 0.000 0.285 4 L C -0.710 176.025 176.870 -0.225 0.000 1.049 4 L CA -0.071 54.656 54.840 -0.189 0.000 0.804 4 L CB 0.642 42.668 42.059 -0.055 0.000 1.195 4 L HN 0.837 nan 8.230 nan 0.000 0.428 5 N N 3.489 122.011 118.700 -0.298 0.000 2.277 5 N HA 0.464 5.204 4.740 -0.001 0.000 0.286 5 N C -1.616 173.909 175.510 0.026 0.000 1.140 5 N CA -0.452 52.428 53.050 -0.282 0.000 0.799 5 N CB 1.848 39.666 38.487 -1.114 0.000 1.596 5 N HN 0.473 nan 8.380 nan 0.000 0.473 6 C N 1.123 120.594 119.300 0.285 0.000 2.435 6 C HA 0.696 5.156 4.460 -0.001 0.000 0.333 6 C C 0.319 175.689 174.990 0.634 0.000 1.202 6 C CA -0.648 58.671 59.018 0.501 0.000 1.830 6 C CB 0.656 28.706 27.740 0.516 0.000 2.326 6 C HN 0.702 nan 8.230 nan 0.000 0.507 7 I N 2.153 123.140 120.570 0.696 0.000 2.619 7 I HA 0.806 4.975 4.170 -0.001 0.000 0.292 7 I C -1.322 175.089 176.117 0.490 0.000 1.100 7 I CA -0.201 61.459 61.300 0.600 0.000 1.043 7 I CB 1.480 39.802 38.000 0.538 0.000 1.239 7 I HN 0.512 nan 8.210 nan 0.000 0.420 8 V N 6.361 126.429 119.914 0.257 0.000 3.147 8 V HA 0.869 4.988 4.120 -0.001 0.000 0.299 8 V C -1.317 174.817 176.094 0.067 0.000 1.302 8 V CA -0.160 62.180 62.300 0.067 0.000 1.015 8 V CB 2.173 33.672 31.823 -0.539 0.000 1.086 8 V HN 0.888 nan 8.190 nan 0.000 0.437 9 A N 4.648 127.548 122.820 0.132 0.000 2.330 9 A HA 0.938 5.257 4.320 -0.001 0.000 0.327 9 A C -0.989 176.683 177.584 0.148 0.000 1.155 9 A CA -0.371 51.725 52.037 0.099 0.000 0.803 9 A CB 1.638 20.727 19.000 0.148 0.000 1.208 9 A HN 1.703 nan 8.150 nan 0.000 0.477 10 V N 0.882 120.760 119.914 -0.061 0.000 2.760 10 V HA 0.730 4.850 4.120 -0.001 0.000 0.309 10 V C 0.294 176.345 176.094 -0.071 0.000 1.077 10 V CA -0.450 61.873 62.300 0.038 0.000 0.910 10 V CB 0.957 32.750 31.823 -0.050 0.000 1.008 10 V HN 1.150 nan 8.190 nan 0.000 0.424 11 S N 2.395 118.168 115.700 0.123 0.000 2.634 11 S HA 0.236 4.706 4.470 -0.001 0.000 0.261 11 S C 0.879 175.555 174.600 0.127 0.000 1.271 11 S CA -0.148 58.134 58.200 0.136 0.000 0.985 11 S CB 0.849 64.316 63.200 0.445 0.000 0.968 11 S HN 0.779 nan 8.310 nan 0.000 0.568 12 Q N 1.196 121.058 119.800 0.104 0.000 2.152 12 Q HA -0.166 4.174 4.340 -0.001 0.000 0.206 12 Q C 1.262 177.335 176.000 0.121 0.000 0.985 12 Q CA 1.621 57.473 55.803 0.081 0.000 0.863 12 Q CB -0.417 28.347 28.738 0.044 0.000 0.904 12 Q HN 0.876 nan 8.270 nan 0.000 0.422 13 N N -0.368 118.439 118.700 0.178 0.000 2.313 13 N HA -0.024 4.715 4.740 -0.001 0.000 0.207 13 N C -0.006 175.717 175.510 0.354 0.000 1.141 13 N CA 0.261 53.445 53.050 0.224 0.000 0.830 13 N CB 0.460 39.090 38.487 0.239 0.000 1.008 13 N HN 0.110 nan 8.380 nan 0.000 0.481 14 M N -1.768 118.020 119.600 0.313 0.000 2.939 14 M HA -0.112 4.367 4.480 -0.001 0.000 0.202 14 M C 0.400 176.969 176.300 0.449 0.000 0.592 14 M CA 0.578 56.104 55.300 0.377 0.000 0.749 14 M CB -2.352 30.473 32.600 0.374 0.000 2.692 14 M HN 0.349 nan 8.290 nan 0.000 0.382 15 G N 1.059 110.044 108.800 0.308 0.000 2.415 15 G HA2 0.591 4.551 3.960 -0.001 0.000 0.269 15 G HA3 0.591 4.551 3.960 -0.001 0.000 0.269 15 G C 0.996 175.948 174.900 0.087 0.000 1.209 15 G CA -0.083 44.973 45.100 -0.074 0.000 0.835 15 G HN 0.716 nan 8.290 nan 0.000 0.534 16 I N -0.424 120.090 120.570 -0.093 0.000 4.592 16 I HA 0.544 4.714 4.170 -0.001 0.000 0.329 16 I C 0.619 176.595 176.117 -0.234 0.000 1.309 16 I CA -0.235 61.062 61.300 -0.005 0.000 1.243 16 I CB 0.996 39.098 38.000 0.170 0.000 1.241 16 I HN 0.580 nan 8.210 nan 0.000 0.434 17 G N 1.386 110.006 108.800 -0.300 0.000 2.698 17 G HA2 0.554 4.513 3.960 -0.001 0.000 0.293 17 G HA3 0.554 4.513 3.960 -0.001 0.000 0.293 17 G C -2.043 172.689 174.900 -0.279 0.000 1.437 17 G CA -0.658 44.263 45.100 -0.298 0.000 0.852 17 G HN 0.108 nan 8.290 nan 0.000 0.499 18 K N 0.816 121.075 120.400 -0.235 0.000 2.588 18 K HA 0.328 4.648 4.320 -0.001 0.000 0.250 18 K C -0.209 176.319 176.600 -0.120 0.000 0.972 18 K CA -0.674 55.518 56.287 -0.157 0.000 0.821 18 K CB 0.758 33.175 32.500 -0.139 0.000 1.249 18 K HN 0.481 nan 8.250 nan 0.000 0.442 19 N N 2.553 121.207 118.700 -0.077 0.000 2.721 19 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 19 N C 0.448 175.918 175.510 -0.066 0.000 1.072 19 N CA 1.651 54.667 53.050 -0.057 0.000 0.710 19 N CB -1.379 37.079 38.487 -0.048 0.000 0.993 19 N HN 1.115 nan 8.380 nan 0.000 0.547 20 G N -1.605 107.151 108.800 -0.073 0.000 2.148 20 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 20 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 20 G C -0.304 174.535 174.900 -0.102 0.000 0.981 20 G CA 0.646 45.706 45.100 -0.068 0.000 0.670 20 G HN 0.667 nan 8.290 nan 0.000 0.528 21 D N -0.995 119.319 120.400 -0.143 0.000 2.566 21 D HA 0.616 5.255 4.640 -0.001 0.000 0.254 21 D C 0.810 176.930 176.300 -0.300 0.000 1.090 21 D CA -0.747 53.139 54.000 -0.190 0.000 1.034 21 D CB 1.059 41.760 40.800 -0.166 0.000 1.434 21 D HN 0.100 nan 8.370 nan 0.000 0.509 22 L N 1.604 122.582 121.223 -0.410 0.000 2.439 22 L HA 0.206 4.545 4.340 -0.001 0.000 0.269 22 L C -1.318 175.038 176.870 -0.857 0.000 1.179 22 L CA -1.252 53.118 54.840 -0.784 0.000 0.828 22 L CB 0.390 41.858 42.059 -0.986 0.000 1.106 22 L HN 0.309 nan 8.230 nan 0.000 0.467 23 P HA -0.070 nan 4.420 nan 0.000 0.226 23 P C -0.852 176.068 177.300 -0.633 0.000 1.153 23 P CA 0.741 63.465 63.100 -0.626 0.000 0.777 23 P CB 0.121 31.615 31.700 -0.343 0.000 0.794 24 W N -1.637 119.260 121.300 -0.672 0.000 2.655 24 W HA 0.680 5.337 4.660 -0.005 0.000 0.358 24 W C -2.769 173.495 176.519 -0.425 0.000 1.100 24 W CA -3.172 53.621 57.345 -0.920 0.000 1.195 24 W CB -1.225 27.502 29.460 -1.222 0.000 1.403 24 W HN -0.371 nan 8.180 nan 0.000 0.589 25 P HA 0.123 nan 4.420 nan 0.000 0.269 25 P C -2.287 174.987 177.300 -0.042 0.000 1.217 25 P CA -0.746 62.330 63.100 -0.041 0.000 0.783 25 P CB -0.185 31.522 31.700 0.012 0.000 0.898 26 P HA 0.014 nan 4.420 nan 0.000 0.260 26 P C -0.787 176.357 177.300 -0.260 0.000 1.172 26 P CA 0.909 63.910 63.100 -0.165 0.000 0.760 26 P CB 0.081 31.783 31.700 0.004 0.000 0.773 27 L N 4.612 125.494 121.223 -0.568 0.000 2.337 27 L HA 0.358 4.698 4.340 -0.001 0.000 0.269 27 L C 1.369 177.980 176.870 -0.431 0.000 1.018 27 L CA -0.761 53.831 54.840 -0.413 0.000 0.876 27 L CB 1.309 43.090 42.059 -0.463 0.000 1.236 27 L HN 0.192 nan 8.230 nan 0.000 0.436 28 R N 1.051 121.462 120.500 -0.148 0.000 2.094 28 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 28 R C 1.718 178.089 176.300 0.118 0.000 1.137 28 R CA 1.670 57.790 56.100 0.033 0.000 0.943 28 R CB -0.341 30.001 30.300 0.071 0.000 0.850 28 R HN 0.543 nan 8.270 nan 0.000 0.433 29 N N 0.371 119.145 118.700 0.124 0.000 2.331 29 N HA -0.121 4.618 4.740 -0.001 0.000 0.180 29 N C 1.489 177.183 175.510 0.306 0.000 1.019 29 N CA 0.614 53.792 53.050 0.214 0.000 0.881 29 N CB -0.135 38.482 38.487 0.217 0.000 0.972 29 N HN 0.232 nan 8.380 nan 0.000 0.435 30 E N 0.587 120.904 120.200 0.195 0.000 2.051 30 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 30 E C 1.451 178.268 176.600 0.362 0.000 0.991 30 E CA 0.766 57.275 56.400 0.181 0.000 0.799 30 E CB -0.161 29.303 29.700 -0.393 0.000 0.748 30 E HN 0.157 nan 8.360 nan 0.000 0.449 31 F N 1.210 121.258 119.950 0.164 0.000 2.126 31 F HA -0.123 4.396 4.527 -0.013 0.000 0.299 31 F C 2.627 178.550 175.800 0.206 0.000 1.096 31 F CA 1.012 59.109 58.000 0.162 0.000 1.255 31 F CB -0.922 38.125 39.000 0.077 0.000 0.997 31 F HN 0.033 nan 8.300 nan 0.000 0.479 32 R N -1.256 119.468 120.500 0.374 0.000 2.103 32 R HA -0.255 4.085 4.340 -0.001 0.000 0.242 32 R C 2.202 178.617 176.300 0.193 0.000 1.142 32 R CA 1.908 58.149 56.100 0.236 0.000 0.960 32 R CB -0.864 29.551 30.300 0.191 0.000 0.858 32 R HN 0.383 nan 8.270 nan 0.000 0.439 33 Y N 0.264 120.645 120.300 0.136 0.000 2.163 33 Y HA -0.275 4.273 4.550 -0.004 0.000 0.288 33 Y C 2.041 177.922 175.900 -0.031 0.000 1.136 33 Y CA 1.665 59.767 58.100 0.003 0.000 1.147 33 Y CB -0.457 37.978 38.460 -0.041 0.000 0.987 33 Y HN 0.037 nan 8.280 nan 0.000 0.509 34 F N 0.713 120.631 119.950 -0.054 0.000 2.091 34 F HA -0.299 4.225 4.527 -0.005 0.000 0.299 34 F C 2.356 177.954 175.800 -0.336 0.000 1.103 34 F CA 2.291 60.167 58.000 -0.206 0.000 1.228 34 F CB -0.854 38.162 39.000 0.028 0.000 0.984 34 F HN 0.048 nan 8.300 nan 0.000 0.477 35 S N 0.419 115.996 115.700 -0.206 0.000 2.348 35 S HA -0.233 4.236 4.470 -0.001 0.000 0.221 35 S C 2.041 176.389 174.600 -0.420 0.000 1.033 35 S CA 1.400 59.419 58.200 -0.303 0.000 1.010 35 S CB -0.524 62.649 63.200 -0.045 0.000 0.891 35 S HN 0.441 nan 8.310 nan 0.000 0.442 36 R N 0.609 120.911 120.500 -0.331 0.000 2.096 36 R HA -0.102 4.238 4.340 -0.001 0.000 0.240 36 R C 2.237 178.241 176.300 -0.494 0.000 1.139 36 R CA 1.645 57.550 56.100 -0.324 0.000 0.952 36 R CB -0.244 29.920 30.300 -0.227 0.000 0.854 36 R HN 0.271 nan 8.270 nan 0.000 0.436 37 M N 0.133 119.271 119.600 -0.770 0.000 2.099 37 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 37 M C 2.402 177.927 176.300 -1.291 0.000 1.067 37 M CA 2.272 56.980 55.300 -0.987 0.000 1.124 37 M CB -1.235 30.584 32.600 -1.300 0.000 1.353 37 M HN 0.346 nan 8.290 nan 0.000 0.410 38 T N -3.088 110.558 114.554 -1.512 0.000 2.951 38 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 38 T C 1.679 175.912 174.700 -0.779 0.000 1.073 38 T CA 1.615 62.734 62.100 -1.636 0.000 1.134 38 T CB -0.645 67.339 68.868 -1.473 0.000 0.884 38 T HN 0.292 nan 8.240 nan 0.000 0.479 39 T N 1.805 116.030 114.554 -0.547 0.000 2.976 39 T HA 0.076 4.426 4.350 -0.001 0.000 0.257 39 T C 0.856 175.453 174.700 -0.172 0.000 1.051 39 T CA 0.582 62.515 62.100 -0.279 0.000 1.141 39 T CB -0.364 68.370 68.868 -0.223 0.000 0.881 39 T HN 0.420 nan 8.240 nan 0.000 0.461 40 T N 3.219 117.659 114.554 -0.189 0.000 2.769 40 T HA 0.322 4.672 4.350 -0.001 0.000 0.293 40 T C 0.032 174.722 174.700 -0.018 0.000 0.931 40 T CA -0.145 61.900 62.100 -0.093 0.000 1.139 40 T CB 0.539 69.349 68.868 -0.096 0.000 0.881 40 T HN 0.178 nan 8.240 nan 0.000 0.532 41 S N 2.067 117.767 115.700 -0.000 0.000 2.472 41 S HA 0.363 4.832 4.470 -0.001 0.000 0.303 41 S C 1.400 176.013 174.600 0.023 0.000 1.099 41 S CA -0.809 57.409 58.200 0.030 0.000 1.077 41 S CB 1.043 64.259 63.200 0.027 0.000 1.031 41 S HN 0.637 nan 8.310 nan 0.000 0.487 42 S N 3.069 118.789 115.700 0.034 0.000 2.428 42 S HA 0.054 4.524 4.470 -0.001 0.000 0.230 42 S C 0.562 175.172 174.600 0.018 0.000 1.014 42 S CA 0.207 58.423 58.200 0.027 0.000 0.957 42 S CB -0.358 62.863 63.200 0.036 0.000 0.784 42 S HN 0.556 nan 8.310 nan 0.000 0.499 43 V N 3.302 123.227 119.914 0.018 0.000 2.407 43 V HA 0.351 4.470 4.120 -0.001 0.000 0.278 43 V C 0.126 176.225 176.094 0.009 0.000 1.037 43 V CA -1.003 61.305 62.300 0.013 0.000 0.900 43 V CB 1.088 32.918 31.823 0.012 0.000 0.983 43 V HN 0.380 nan 8.190 nan 0.000 0.459 44 E N 4.318 124.522 120.200 0.006 0.000 2.558 44 E HA 0.244 4.594 4.350 -0.001 0.000 0.255 44 E C 1.156 177.757 176.600 0.003 0.000 0.968 44 E CA 1.078 57.481 56.400 0.004 0.000 0.939 44 E CB 0.089 29.791 29.700 0.003 0.000 0.921 44 E HN 1.147 nan 8.360 nan 0.000 0.477 45 G N 3.700 112.501 108.800 0.002 0.000 2.153 45 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.252 45 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.252 45 G C -0.111 174.790 174.900 0.002 0.000 0.994 45 G CA 0.654 45.755 45.100 0.001 0.000 0.698 45 G HN 0.548 nan 8.290 nan 0.000 0.521 46 K N -0.498 119.904 120.400 0.004 0.000 2.281 46 K HA 0.636 4.955 4.320 -0.001 0.000 0.242 46 K C 0.020 176.626 176.600 0.010 0.000 0.971 46 K CA -0.776 55.515 56.287 0.006 0.000 0.834 46 K CB 1.611 34.115 32.500 0.008 0.000 1.181 46 K HN 0.246 nan 8.250 nan 0.000 0.435 47 Q N 0.890 120.699 119.800 0.015 0.000 2.351 47 Q HA 0.330 4.670 4.340 -0.001 0.000 0.273 47 Q C -0.784 175.241 176.000 0.041 0.000 1.077 47 Q CA -1.166 54.650 55.803 0.022 0.000 0.843 47 Q CB 1.680 30.431 28.738 0.021 0.000 1.367 47 Q HN 0.430 nan 8.270 nan 0.000 0.449 48 N N 1.073 119.809 118.700 0.061 0.000 2.503 48 N HA 0.263 5.003 4.740 -0.001 0.000 0.267 48 N C -0.868 174.714 175.510 0.120 0.000 1.214 48 N CA -0.296 52.825 53.050 0.118 0.000 0.959 48 N CB 0.595 39.206 38.487 0.206 0.000 1.142 48 N HN 0.376 nan 8.380 nan 0.000 0.455 49 L N 1.546 122.850 121.223 0.135 0.000 2.295 49 L HA 0.467 4.806 4.340 -0.001 0.000 0.285 49 L C -0.650 176.329 176.870 0.182 0.000 1.035 49 L CA -0.789 54.128 54.840 0.128 0.000 0.806 49 L CB 1.242 43.337 42.059 0.059 0.000 1.214 49 L HN 0.347 nan 8.230 nan 0.000 0.426 50 V N 3.474 123.495 119.914 0.179 0.000 2.435 50 V HA 0.618 4.737 4.120 -0.001 0.000 0.290 50 V C -0.137 176.054 176.094 0.163 0.000 1.030 50 V CA -0.601 61.818 62.300 0.198 0.000 0.881 50 V CB 1.273 33.205 31.823 0.183 0.000 0.983 50 V HN 0.684 nan 8.190 nan 0.000 0.445 51 I N 6.545 127.204 120.570 0.149 0.000 2.406 51 I HA 0.675 4.845 4.170 -0.001 0.000 0.290 51 I C -0.083 176.083 176.117 0.082 0.000 0.999 51 I CA -0.502 60.854 61.300 0.093 0.000 1.124 51 I CB 1.823 39.858 38.000 0.059 0.000 1.289 51 I HN 0.873 nan 8.210 nan 0.000 0.441 52 M N 4.281 123.919 119.600 0.062 0.000 2.520 52 M HA 0.677 5.156 4.480 -0.001 0.000 0.283 52 M C -0.432 175.885 176.300 0.028 0.000 1.237 52 M CA -0.677 54.649 55.300 0.043 0.000 0.885 52 M CB 1.871 34.532 32.600 0.100 0.000 1.727 52 M HN 0.489 nan 8.290 nan 0.000 0.468 53 G N 1.394 110.197 108.800 0.005 0.000 2.664 53 G HA2 0.151 4.110 3.960 -0.001 0.000 0.242 53 G HA3 0.151 4.110 3.960 -0.001 0.000 0.242 53 G C 0.273 175.224 174.900 0.085 0.000 1.225 53 G CA -0.258 44.858 45.100 0.026 0.000 0.849 53 G HN 1.053 nan 8.290 nan 0.000 0.581 54 K N 0.148 120.612 120.400 0.106 0.000 2.032 54 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 54 K C 2.315 179.113 176.600 0.330 0.000 1.048 54 K CA 1.754 58.165 56.287 0.208 0.000 0.927 54 K CB -0.157 32.465 32.500 0.204 0.000 0.712 54 K HN 0.507 nan 8.250 nan 0.000 0.441 55 K N -0.230 120.301 120.400 0.218 0.000 2.097 55 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 55 K C 1.826 178.521 176.600 0.158 0.000 1.049 55 K CA 1.872 58.279 56.287 0.200 0.000 0.933 55 K CB -0.044 32.517 32.500 0.101 0.000 0.717 55 K HN 0.170 nan 8.250 nan 0.000 0.442 56 T N 0.861 115.477 114.554 0.103 0.000 2.708 56 T HA -0.199 4.151 4.350 -0.001 0.000 0.266 56 T C 1.188 175.903 174.700 0.025 0.000 1.037 56 T CA 1.282 63.406 62.100 0.040 0.000 1.146 56 T CB -0.406 68.473 68.868 0.019 0.000 0.865 56 T HN 0.477 nan 8.240 nan 0.000 0.435 57 W N 1.473 122.702 121.300 -0.118 0.000 2.301 57 W HA -0.250 4.418 4.660 0.014 0.000 0.325 57 W C 1.559 177.889 176.519 -0.316 0.000 1.250 57 W CA 1.338 58.522 57.345 -0.268 0.000 1.261 57 W CB -0.817 28.394 29.460 -0.414 0.000 1.157 57 W HN 0.308 nan 8.180 nan 0.000 0.473 58 F N 1.659 121.619 119.950 0.017 0.000 2.451 58 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 58 F C 2.858 178.562 175.800 -0.161 0.000 1.101 58 F CA 1.620 59.561 58.000 -0.099 0.000 1.436 58 F CB -0.767 38.262 39.000 0.048 0.000 1.074 58 F HN -0.110 nan 8.300 nan 0.000 0.553 59 S N -0.005 115.684 115.700 -0.019 0.000 2.489 59 S HA 0.005 4.475 4.470 -0.001 0.000 0.228 59 S C 0.676 175.161 174.600 -0.192 0.000 0.995 59 S CA 0.078 58.225 58.200 -0.088 0.000 0.934 59 S CB -0.821 62.331 63.200 -0.081 0.000 0.771 59 S HN 0.226 nan 8.310 nan 0.000 0.522 60 I N 3.052 123.439 120.570 -0.305 0.000 2.441 60 I HA 0.291 4.460 4.170 -0.001 0.000 0.287 60 I C -2.366 173.544 176.117 -0.344 0.000 1.049 60 I CA -2.611 58.466 61.300 -0.372 0.000 1.381 60 I CB 0.694 38.397 38.000 -0.495 0.000 1.409 60 I HN -0.005 nan 8.210 nan 0.000 0.523 61 P HA -0.070 nan 4.420 nan 0.000 0.261 61 P C 0.645 177.799 177.300 -0.244 0.000 1.173 61 P CA 0.236 63.209 63.100 -0.211 0.000 0.760 61 P CB 0.519 32.114 31.700 -0.175 0.000 0.783 62 E N 3.235 123.320 120.200 -0.192 0.000 2.114 62 E HA -0.324 4.026 4.350 -0.001 0.000 0.199 62 E C 1.538 178.045 176.600 -0.155 0.000 1.008 62 E CA 1.974 58.268 56.400 -0.176 0.000 0.810 62 E CB 0.038 29.687 29.700 -0.086 0.000 0.739 62 E HN 0.457 nan 8.360 nan 0.000 0.456 63 K N -0.556 119.772 120.400 -0.121 0.000 2.280 63 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 63 K C 1.680 178.211 176.600 -0.115 0.000 1.047 63 K CA 1.624 57.854 56.287 -0.095 0.000 0.942 63 K CB 0.082 32.539 32.500 -0.071 0.000 0.739 63 K HN -0.153 nan 8.250 nan 0.000 0.457 64 S N -0.264 115.336 115.700 -0.167 0.000 2.540 64 S HA 0.193 4.662 4.470 -0.001 0.000 0.218 64 S C -0.094 174.369 174.600 -0.229 0.000 0.977 64 S CA -0.513 57.580 58.200 -0.178 0.000 0.918 64 S CB 0.094 63.170 63.200 -0.207 0.000 0.806 64 S HN 0.210 nan 8.310 nan 0.000 0.496 65 R N 2.565 122.890 120.500 -0.292 0.000 2.338 65 R HA 0.359 4.698 4.340 -0.001 0.000 0.317 65 R C -2.617 173.585 176.300 -0.164 0.000 0.968 65 R CA -1.929 53.913 56.100 -0.430 0.000 0.849 65 R CB 1.009 30.858 30.300 -0.752 0.000 1.128 65 R HN 0.123 nan 8.270 nan 0.000 0.448 66 P HA 0.026 nan 4.420 nan 0.000 0.272 66 P C -0.498 176.792 177.300 -0.018 0.000 1.240 66 P CA -0.270 62.853 63.100 0.039 0.000 0.791 66 P CB 0.717 32.446 31.700 0.049 0.000 0.978 67 L N 1.363 122.595 121.223 0.016 0.000 2.597 67 L HA 0.028 4.368 4.340 -0.001 0.000 0.271 67 L C 1.436 178.334 176.870 0.045 0.000 1.157 67 L CA -0.090 54.761 54.840 0.019 0.000 0.928 67 L CB -0.659 41.436 42.059 0.060 0.000 1.216 67 L HN 0.426 nan 8.230 nan 0.000 0.481 68 K N 2.270 122.680 120.400 0.017 0.000 2.382 68 K HA 0.356 4.676 4.320 -0.001 0.000 0.275 68 K C 0.988 177.598 176.600 0.017 0.000 1.009 68 K CA 0.102 56.408 56.287 0.031 0.000 0.970 68 K CB 0.661 33.167 32.500 0.010 0.000 0.934 68 K HN 0.699 nan 8.250 nan 0.000 0.479 69 G N 1.676 110.497 108.800 0.035 0.000 2.168 69 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.263 69 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.263 69 G C -0.268 174.643 174.900 0.018 0.000 0.977 69 G CA 0.504 45.612 45.100 0.013 0.000 0.659 69 G HN 0.673 nan 8.290 nan 0.000 0.533 70 R N -0.961 119.574 120.500 0.058 0.000 2.807 70 R HA 0.701 5.041 4.340 -0.001 0.000 0.276 70 R C 0.088 176.498 176.300 0.183 0.000 0.979 70 R CA -1.018 55.131 56.100 0.081 0.000 0.928 70 R CB 1.493 31.820 30.300 0.045 0.000 1.191 70 R HN 0.179 nan 8.270 nan 0.000 0.471 71 I N 1.807 122.492 120.570 0.191 0.000 2.416 71 I HA 0.125 4.295 4.170 -0.001 0.000 0.288 71 I C -0.055 176.293 176.117 0.384 0.000 1.051 71 I CA 0.020 61.519 61.300 0.331 0.000 1.375 71 I CB 0.662 38.797 38.000 0.225 0.000 1.407 71 I HN 0.352 nan 8.210 nan 0.000 0.516 72 N N 7.833 126.853 118.700 0.534 0.000 2.469 72 N HA 0.392 5.131 4.740 -0.001 0.000 0.253 72 N C -1.141 174.460 175.510 0.152 0.000 0.970 72 N CA -0.482 52.703 53.050 0.224 0.000 0.940 72 N CB 2.243 40.783 38.487 0.088 0.000 1.128 72 N HN 0.426 nan 8.380 nan 0.000 0.503 73 L N 3.380 124.690 121.223 0.144 0.000 2.313 73 L HA 0.507 4.847 4.340 -0.001 0.000 0.283 73 L C -0.949 175.920 176.870 -0.002 0.000 1.013 73 L CA -0.691 54.208 54.840 0.098 0.000 0.816 73 L CB 1.396 43.521 42.059 0.110 0.000 1.236 73 L HN 0.103 nan 8.230 nan 0.000 0.419 74 V N 5.887 125.741 119.914 -0.101 0.000 2.472 74 V HA 0.398 4.518 4.120 -0.001 0.000 0.290 74 V C 0.064 176.121 176.094 -0.063 0.000 1.037 74 V CA -0.573 61.650 62.300 -0.128 0.000 0.908 74 V CB 1.728 33.348 31.823 -0.337 0.000 0.985 74 V HN 0.603 nan 8.190 nan 0.000 0.454 75 L N 3.845 125.050 121.223 -0.029 0.000 2.295 75 L HA 0.749 5.089 4.340 -0.001 0.000 0.285 75 L C 0.048 176.915 176.870 -0.005 0.000 1.035 75 L CA 0.158 54.989 54.840 -0.015 0.000 0.806 75 L CB 1.613 43.665 42.059 -0.010 0.000 1.214 75 L HN 0.744 nan 8.230 nan 0.000 0.426 76 S N 1.988 117.685 115.700 -0.005 0.000 2.560 76 S HA 0.373 4.843 4.470 -0.001 0.000 0.283 76 S C 0.007 174.608 174.600 0.002 0.000 1.141 76 S CA -0.726 57.478 58.200 0.007 0.000 0.902 76 S CB 1.425 64.634 63.200 0.015 0.000 1.104 76 S HN 0.718 nan 8.310 nan 0.000 0.454 77 R N 1.913 122.416 120.500 0.005 0.000 2.265 77 R HA 0.219 4.559 4.340 -0.001 0.000 0.194 77 R C 1.345 177.647 176.300 0.003 0.000 0.931 77 R CA 0.395 56.496 56.100 0.002 0.000 1.032 77 R CB 0.188 30.489 30.300 0.002 0.000 0.980 77 R HN 0.657 nan 8.270 nan 0.000 0.497 78 E N 0.845 121.049 120.200 0.007 0.000 2.086 78 E HA 0.027 4.376 4.350 -0.001 0.000 0.190 78 E C 0.266 176.869 176.600 0.005 0.000 0.975 78 E CA 0.312 56.716 56.400 0.006 0.000 0.813 78 E CB 0.183 29.887 29.700 0.007 0.000 0.768 78 E HN 0.155 nan 8.360 nan 0.000 0.457 79 L N 1.884 123.113 121.223 0.009 0.000 2.461 79 L HA 0.026 4.366 4.340 -0.001 0.000 0.272 79 L C 1.267 178.133 176.870 -0.006 0.000 1.197 79 L CA -0.089 54.754 54.840 0.006 0.000 0.836 79 L CB 0.402 42.464 42.059 0.006 0.000 1.105 79 L HN -0.031 nan 8.230 nan 0.000 0.477 80 K N 1.626 122.021 120.400 -0.008 0.000 2.354 80 K HA 0.140 4.459 4.320 -0.001 0.000 0.194 80 K C 0.022 176.610 176.600 -0.019 0.000 1.038 80 K CA 0.318 56.599 56.287 -0.011 0.000 1.052 80 K CB 0.479 32.974 32.500 -0.008 0.000 0.861 80 K HN 0.764 nan 8.250 nan 0.000 0.535 81 E N 0.129 120.310 120.200 -0.030 0.000 2.430 81 E HA 0.391 4.740 4.350 -0.001 0.000 0.279 81 E C -3.076 173.472 176.600 -0.086 0.000 1.003 81 E CA -2.316 54.054 56.400 -0.050 0.000 0.801 81 E CB 1.465 31.138 29.700 -0.045 0.000 1.313 81 E HN -0.313 nan 8.360 nan 0.000 0.459 82 P HA 0.152 nan 4.420 nan 0.000 0.266 82 P C -2.416 174.740 177.300 -0.241 0.000 1.195 82 P CA -0.658 62.302 63.100 -0.233 0.000 0.768 82 P CB -0.310 31.227 31.700 -0.272 0.000 0.838 83 P HA -0.038 nan 4.420 nan 0.000 0.267 83 P C -0.263 176.930 177.300 -0.179 0.000 1.201 83 P CA -0.013 62.943 63.100 -0.240 0.000 0.775 83 P CB 0.187 31.535 31.700 -0.587 0.000 0.854 84 Q N 1.443 121.257 119.800 0.023 0.000 2.320 84 Q HA 0.087 4.427 4.340 -0.001 0.000 0.311 84 Q C 1.081 177.163 176.000 0.136 0.000 1.083 84 Q CA 1.248 57.089 55.803 0.063 0.000 1.001 84 Q CB -0.808 27.998 28.738 0.113 0.000 1.074 84 Q HN 0.822 nan 8.270 nan 0.000 0.379 85 G N 2.188 111.027 108.800 0.065 0.000 2.268 85 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.240 85 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.240 85 G C 0.177 175.060 174.900 -0.027 0.000 1.010 85 G CA 0.041 45.214 45.100 0.121 0.000 0.618 85 G HN 1.084 nan 8.290 nan 0.000 0.516 86 A N -0.158 122.441 122.820 -0.368 0.000 2.304 86 A HA 0.698 5.017 4.320 -0.001 0.000 0.271 86 A C 1.067 178.323 177.584 -0.547 0.000 1.091 86 A CA 0.594 52.145 52.037 -0.809 0.000 0.812 86 A CB 0.294 18.490 19.000 -1.340 0.000 1.056 86 A HN 0.383 nan 8.150 nan 0.000 0.489 87 H N 0.036 118.940 119.070 -0.277 0.000 2.439 87 H HA 0.279 4.835 4.556 -0.001 0.000 0.299 87 H C -0.557 174.329 175.328 -0.737 0.000 1.033 87 H CA 0.819 56.618 56.048 -0.415 0.000 1.348 87 H CB 0.099 29.722 29.762 -0.232 0.000 1.449 87 H HN 0.559 nan 8.280 nan 0.000 0.544 88 F N -0.111 119.813 119.950 -0.043 0.000 2.613 88 F HA 0.416 4.942 4.527 -0.001 0.000 0.314 88 F C -0.748 174.975 175.800 -0.129 0.000 1.075 88 F CA -1.188 56.776 58.000 -0.060 0.000 0.945 88 F CB 2.365 41.355 39.000 -0.017 0.000 1.310 88 F HN -0.209 nan 8.300 nan 0.000 0.467 89 L N 1.366 122.648 121.223 0.097 0.000 2.381 89 L HA 0.798 5.138 4.340 -0.001 0.000 0.274 89 L C -1.021 175.872 176.870 0.038 0.000 0.988 89 L CA -0.004 54.841 54.840 0.008 0.000 0.824 89 L CB 1.806 43.839 42.059 -0.042 0.000 1.263 89 L HN 0.523 nan 8.230 nan 0.000 0.410 90 S N 3.779 119.486 115.700 0.012 0.000 2.599 90 S HA 0.576 5.045 4.470 -0.001 0.000 0.294 90 S C 0.574 175.170 174.600 -0.006 0.000 1.094 90 S CA -0.797 57.405 58.200 0.004 0.000 0.931 90 S CB 2.192 65.388 63.200 -0.006 0.000 1.093 90 S HN 0.670 nan 8.310 nan 0.000 0.488 91 R N 0.669 121.165 120.500 -0.007 0.000 2.280 91 R HA 0.203 4.542 4.340 -0.001 0.000 0.195 91 R C 0.316 176.609 176.300 -0.012 0.000 0.935 91 R CA 0.266 56.361 56.100 -0.008 0.000 1.033 91 R CB 0.220 30.516 30.300 -0.006 0.000 0.964 91 R HN 0.719 nan 8.270 nan 0.000 0.489 92 S N -1.690 113.999 115.700 -0.018 0.000 2.615 92 S HA 0.134 4.603 4.470 -0.001 0.000 0.269 92 S C 0.176 174.753 174.600 -0.037 0.000 1.161 92 S CA -0.928 57.256 58.200 -0.027 0.000 0.817 92 S CB 1.068 64.250 63.200 -0.029 0.000 1.131 92 S HN -0.016 nan 8.310 nan 0.000 0.467 93 L N 1.226 122.417 121.223 -0.053 0.000 2.046 93 L HA 0.069 4.409 4.340 -0.001 0.000 0.208 93 L C 1.801 178.622 176.870 -0.082 0.000 1.077 93 L CA 2.230 57.029 54.840 -0.068 0.000 0.747 93 L CB -0.956 41.047 42.059 -0.092 0.000 0.896 93 L HN 0.834 nan 8.230 nan 0.000 0.432 94 D N -0.172 120.171 120.400 -0.096 0.000 2.123 94 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 94 D C 1.790 178.064 176.300 -0.044 0.000 0.992 94 D CA 1.504 55.458 54.000 -0.078 0.000 0.833 94 D CB -0.237 40.526 40.800 -0.061 0.000 0.954 94 D HN 0.407 nan 8.370 nan 0.000 0.455 95 D N 0.275 120.652 120.400 -0.038 0.000 2.097 95 D HA -0.098 4.542 4.640 -0.001 0.000 0.195 95 D C 2.028 178.305 176.300 -0.038 0.000 0.989 95 D CA 1.412 55.394 54.000 -0.030 0.000 0.827 95 D CB -0.409 40.379 40.800 -0.022 0.000 0.966 95 D HN 0.153 nan 8.370 nan 0.000 0.456 96 A N 0.615 123.410 122.820 -0.041 0.000 1.883 96 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 96 A C 2.389 179.937 177.584 -0.060 0.000 1.186 96 A CA 1.138 53.144 52.037 -0.052 0.000 0.624 96 A CB -0.859 18.119 19.000 -0.037 0.000 0.822 96 A HN 0.228 nan 8.150 nan 0.000 0.444 97 L N -0.791 120.406 121.223 -0.043 0.000 2.046 97 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 97 L C 2.602 179.453 176.870 -0.031 0.000 1.077 97 L CA 1.638 56.460 54.840 -0.029 0.000 0.747 97 L CB -0.537 41.522 42.059 0.000 0.000 0.896 97 L HN 0.356 nan 8.230 nan 0.000 0.432 98 K N 0.224 120.607 120.400 -0.029 0.000 2.044 98 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 98 K C 2.150 178.720 176.600 -0.049 0.000 1.049 98 K CA 1.367 57.638 56.287 -0.028 0.000 0.927 98 K CB -0.375 32.113 32.500 -0.021 0.000 0.713 98 K HN 0.267 nan 8.250 nan 0.000 0.443 99 L N 1.489 122.670 121.223 -0.071 0.000 2.013 99 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 99 L C 2.640 179.424 176.870 -0.143 0.000 1.073 99 L CA 2.204 56.977 54.840 -0.112 0.000 0.753 99 L CB -0.947 41.017 42.059 -0.158 0.000 0.890 99 L HN 0.446 nan 8.230 nan 0.000 0.432 100 T N -3.239 111.232 114.554 -0.138 0.000 2.822 100 T HA -0.210 4.139 4.350 -0.001 0.000 0.270 100 T C 1.433 176.083 174.700 -0.084 0.000 1.064 100 T CA 1.352 63.377 62.100 -0.126 0.000 1.131 100 T CB -0.347 68.467 68.868 -0.091 0.000 0.858 100 T HN 0.398 nan 8.240 nan 0.000 0.483 101 E N 0.816 120.979 120.200 -0.062 0.000 2.502 101 E HA 0.104 4.453 4.350 -0.001 0.000 0.194 101 E C 0.600 177.177 176.600 -0.039 0.000 1.062 101 E CA 0.124 56.499 56.400 -0.041 0.000 0.867 101 E CB -0.057 29.628 29.700 -0.025 0.000 0.888 101 E HN 0.605 nan 8.360 nan 0.000 0.510 102 Q N 1.177 120.945 119.800 -0.053 0.000 2.421 102 Q HA 0.043 4.383 4.340 -0.001 0.000 0.255 102 Q C -1.356 174.623 176.000 -0.034 0.000 1.013 102 Q CA -1.619 54.160 55.803 -0.041 0.000 0.895 102 Q CB 0.155 28.866 28.738 -0.046 0.000 1.271 102 Q HN -0.027 nan 8.270 nan 0.000 0.460 103 P HA -0.213 nan 4.420 nan 0.000 0.218 103 P C 0.594 177.890 177.300 -0.006 0.000 1.148 103 P CA 1.525 64.619 63.100 -0.010 0.000 0.822 103 P CB 0.188 31.886 31.700 -0.002 0.000 0.784 104 E N -0.224 119.976 120.200 -0.000 0.000 2.265 104 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 104 E C 1.791 178.390 176.600 -0.002 0.000 0.996 104 E CA 0.880 57.292 56.400 0.021 0.000 0.832 104 E CB -0.577 29.162 29.700 0.064 0.000 0.756 104 E HN 0.306 nan 8.360 nan 0.000 0.491 105 L N -0.729 120.463 121.223 -0.052 0.000 3.017 105 L HA 0.323 4.663 4.340 -0.001 0.000 0.265 105 L C 2.252 179.085 176.870 -0.063 0.000 1.128 105 L CA 0.410 55.197 54.840 -0.087 0.000 0.984 105 L CB 0.228 42.160 42.059 -0.211 0.000 1.464 105 L HN 0.120 nan 8.230 nan 0.000 0.556 106 A N 1.212 124.003 122.820 -0.049 0.000 1.948 106 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 106 A C 1.583 179.153 177.584 -0.023 0.000 1.177 106 A CA 2.460 54.477 52.037 -0.035 0.000 0.636 106 A CB -0.648 18.337 19.000 -0.026 0.000 0.815 106 A HN 0.608 nan 8.150 nan 0.000 0.449 107 N N -1.706 116.983 118.700 -0.017 0.000 2.236 107 N HA 0.118 4.857 4.740 -0.001 0.000 0.196 107 N C 1.258 176.763 175.510 -0.008 0.000 1.114 107 N CA 0.250 53.294 53.050 -0.010 0.000 0.859 107 N CB 0.338 38.821 38.487 -0.006 0.000 0.982 107 N HN 0.448 nan 8.380 nan 0.000 0.493 108 K N 0.089 120.483 120.400 -0.011 0.000 2.276 108 K HA 0.183 4.502 4.320 -0.001 0.000 0.198 108 K C -0.099 176.498 176.600 -0.005 0.000 1.052 108 K CA 0.293 56.576 56.287 -0.005 0.000 0.984 108 K CB 0.819 33.318 32.500 -0.000 0.000 0.836 108 K HN -0.077 nan 8.250 nan 0.000 0.490 109 V N 2.505 122.410 119.914 -0.015 0.000 2.432 109 V HA 0.001 4.120 4.120 -0.001 0.000 0.275 109 V C 0.418 176.509 176.094 -0.004 0.000 1.043 109 V CA -0.156 62.139 62.300 -0.010 0.000 0.925 109 V CB 1.263 33.068 31.823 -0.030 0.000 0.985 109 V HN 0.158 nan 8.190 nan 0.000 0.466 110 D N 4.147 124.554 120.400 0.011 0.000 2.384 110 D HA 0.179 4.818 4.640 -0.001 0.000 0.268 110 D C 0.763 177.062 176.300 -0.002 0.000 1.288 110 D CA 0.476 54.482 54.000 0.011 0.000 1.013 110 D CB 0.161 40.976 40.800 0.025 0.000 0.919 110 D HN 0.440 nan 8.370 nan 0.000 0.270 111 M N 0.772 120.383 119.600 0.019 0.000 2.250 111 M HA 0.238 4.718 4.480 -0.001 0.000 0.344 111 M C -0.193 176.069 176.300 -0.063 0.000 1.150 111 M CA -0.704 54.556 55.300 -0.067 0.000 1.147 111 M CB 2.024 34.575 32.600 -0.083 0.000 1.498 111 M HN 0.040 nan 8.290 nan 0.000 0.461 112 V N 2.585 122.385 119.914 -0.190 0.000 2.398 112 V HA 0.496 4.615 4.120 -0.001 0.000 0.286 112 V C -2.040 173.884 176.094 -0.283 0.000 1.026 112 V CA -0.367 61.863 62.300 -0.117 0.000 0.868 112 V CB 0.900 32.696 31.823 -0.044 0.000 0.982 112 V HN 0.838 nan 8.190 nan 0.000 0.443 113 W N 5.973 127.273 121.300 0.000 0.000 2.362 113 W HA 0.642 5.305 4.660 0.006 0.000 0.316 113 W C -0.166 176.400 176.519 0.078 0.000 1.024 113 W CA -0.637 56.721 57.345 0.021 0.000 1.270 113 W CB 1.473 30.900 29.460 -0.055 0.000 1.273 113 W HN 0.454 nan 8.180 nan 0.000 0.424 114 I N 4.648 125.401 120.570 0.305 0.000 2.379 114 I HA 0.046 4.215 4.170 -0.001 0.000 0.290 114 I C 1.083 177.419 176.117 0.366 0.000 1.063 114 I CA -0.204 61.247 61.300 0.251 0.000 1.351 114 I CB 0.712 38.834 38.000 0.204 0.000 1.410 114 I HN 0.426 nan 8.210 nan 0.000 0.505 115 V N 2.924 122.979 119.914 0.234 0.000 3.276 115 V HA 0.738 4.857 4.120 -0.001 0.000 0.319 115 V C 0.523 176.627 176.094 0.018 0.000 1.427 115 V CA 0.266 62.753 62.300 0.312 0.000 1.102 115 V CB -0.518 31.544 31.823 0.398 0.000 1.020 115 V HN 1.019 nan 8.190 nan 0.000 0.456 116 G N -0.892 107.629 108.800 -0.465 0.000 2.371 116 G HA2 0.402 4.361 3.960 -0.001 0.000 0.663 116 G HA3 0.402 4.361 3.960 -0.001 0.000 0.663 116 G C -0.054 174.642 174.900 -0.340 0.000 1.311 116 G CA -0.133 44.503 45.100 -0.773 0.000 0.985 116 G HN 1.051 nan 8.290 nan 0.000 0.566 117 G N -1.142 107.528 108.800 -0.217 0.000 2.882 117 G HA2 0.580 4.540 3.960 -0.001 0.000 0.164 117 G HA3 0.580 4.540 3.960 -0.001 0.000 0.164 117 G C 1.597 176.455 174.900 -0.070 0.000 1.429 117 G CA 1.251 46.270 45.100 -0.135 0.000 1.059 117 G HN 1.481 nan 8.290 nan 0.000 0.581 118 S N 0.325 116.105 115.700 0.133 0.000 2.359 118 S HA -0.220 4.249 4.470 -0.001 0.000 0.223 118 S C 2.761 177.420 174.600 0.097 0.000 1.039 118 S CA 2.323 60.642 58.200 0.198 0.000 1.042 118 S CB -0.578 62.719 63.200 0.162 0.000 0.915 118 S HN 0.762 nan 8.310 nan 0.000 0.439 119 S N 1.381 117.107 115.700 0.044 0.000 2.402 119 S HA -0.032 4.438 4.470 -0.001 0.000 0.229 119 S C 1.884 176.486 174.600 0.003 0.000 1.021 119 S CA 1.054 59.267 58.200 0.021 0.000 0.974 119 S CB -0.699 62.510 63.200 0.016 0.000 0.800 119 S HN 0.319 nan 8.310 nan 0.000 0.484 120 V N 0.603 120.496 119.914 -0.036 0.000 2.379 120 V HA -0.102 4.018 4.120 -0.001 0.000 0.245 120 V C 2.253 178.347 176.094 -0.000 0.000 1.044 120 V CA 1.576 63.842 62.300 -0.056 0.000 1.036 120 V CB -1.344 30.406 31.823 -0.121 0.000 0.664 120 V HN 0.488 nan 8.190 nan 0.000 0.453 121 Y N 0.809 121.128 120.300 0.030 0.000 2.081 121 Y HA -0.323 4.226 4.550 -0.003 0.000 0.280 121 Y C 2.751 178.592 175.900 -0.098 0.000 1.163 121 Y CA 2.119 60.212 58.100 -0.013 0.000 1.135 121 Y CB -0.240 38.163 38.460 -0.096 0.000 0.970 121 Y HN 0.143 nan 8.280 nan 0.000 0.498 122 K N 0.653 121.081 120.400 0.046 0.000 2.009 122 K HA -0.286 4.033 4.320 -0.001 0.000 0.210 122 K C 2.091 178.710 176.600 0.032 0.000 1.049 122 K CA 1.992 58.269 56.287 -0.016 0.000 0.929 122 K CB -0.248 32.241 32.500 -0.018 0.000 0.714 122 K HN 0.334 nan 8.250 nan 0.000 0.440 123 E N -0.257 119.963 120.200 0.033 0.000 2.038 123 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 123 E C 1.890 178.527 176.600 0.062 0.000 1.000 123 E CA 1.151 57.568 56.400 0.027 0.000 0.803 123 E CB -0.188 29.504 29.700 -0.014 0.000 0.750 123 E HN 0.452 nan 8.360 nan 0.000 0.448 124 A N 0.819 123.685 122.820 0.076 0.000 1.917 124 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 124 A C 2.168 179.887 177.584 0.225 0.000 1.182 124 A CA 2.091 54.217 52.037 0.147 0.000 0.633 124 A CB -0.581 18.517 19.000 0.164 0.000 0.819 124 A HN 0.313 nan 8.150 nan 0.000 0.448 125 M N -0.854 118.860 119.600 0.189 0.000 2.319 125 M HA -0.048 4.432 4.480 -0.001 0.000 0.265 125 M C 0.820 177.286 176.300 0.277 0.000 1.068 125 M CA 0.886 56.336 55.300 0.250 0.000 1.118 125 M CB -0.108 32.543 32.600 0.085 0.000 1.395 125 M HN 0.290 nan 8.290 nan 0.000 0.435 126 N N -0.816 117.997 118.700 0.188 0.000 2.230 126 N HA 0.024 4.764 4.740 -0.001 0.000 0.202 126 N C -0.362 175.250 175.510 0.169 0.000 1.119 126 N CA 0.207 53.345 53.050 0.148 0.000 0.851 126 N CB -0.058 38.487 38.487 0.097 0.000 0.990 126 N HN 0.386 nan 8.380 nan 0.000 0.497 127 H N 1.642 120.755 119.070 0.071 0.000 2.652 127 H HA 0.212 4.767 4.556 -0.001 0.000 0.298 127 H C -2.293 173.060 175.328 0.042 0.000 1.076 127 H CA -1.833 54.245 56.048 0.051 0.000 1.360 127 H CB 1.054 30.849 29.762 0.057 0.000 1.421 127 H HN -0.095 nan 8.280 nan 0.000 0.464 128 P HA 0.100 nan 4.420 nan 0.000 0.265 128 P C -0.071 177.045 177.300 -0.306 0.000 1.187 128 P CA 0.675 63.672 63.100 -0.172 0.000 0.766 128 P CB 0.754 32.384 31.700 -0.117 0.000 0.820 129 G N 0.611 109.313 108.800 -0.163 0.000 2.361 129 G HA2 0.055 4.014 3.960 -0.001 0.000 0.331 129 G HA3 0.055 4.014 3.960 -0.001 0.000 0.331 129 G C -1.723 173.186 174.900 0.014 0.000 1.324 129 G CA -0.858 44.177 45.100 -0.108 0.000 0.984 129 G HN 0.638 nan 8.290 nan 0.000 0.586 130 H N -0.277 118.756 119.070 -0.061 0.000 2.800 130 H HA 0.736 5.292 4.556 -0.000 0.000 0.291 130 H C -0.501 174.832 175.328 0.009 0.000 1.076 130 H CA -0.137 55.896 56.048 -0.026 0.000 1.452 130 H CB 0.931 30.683 29.762 -0.016 0.000 1.461 130 H HN 0.838 nan 8.280 nan 0.000 0.488 131 L N 4.754 126.098 121.223 0.202 0.000 2.472 131 L HA 0.452 4.791 4.340 -0.001 0.000 0.260 131 L C -1.466 175.522 176.870 0.196 0.000 0.963 131 L CA -0.546 54.367 54.840 0.123 0.000 0.829 131 L CB 1.740 43.927 42.059 0.213 0.000 1.348 131 L HN 0.581 nan 8.230 nan 0.000 0.408 132 K N 4.176 124.647 120.400 0.119 0.000 2.259 132 K HA 0.697 5.016 4.320 -0.001 0.000 0.252 132 K C -1.669 175.037 176.600 0.177 0.000 0.936 132 K CA -0.898 55.461 56.287 0.120 0.000 0.810 132 K CB 2.004 34.507 32.500 0.004 0.000 1.143 132 K HN 0.298 nan 8.250 nan 0.000 0.427 133 L N 3.298 124.592 121.223 0.118 0.000 2.305 133 L HA 0.418 4.758 4.340 -0.001 0.000 0.284 133 L C -0.966 175.958 176.870 0.089 0.000 1.013 133 L CA -0.397 54.541 54.840 0.163 0.000 0.819 133 L CB 0.491 42.561 42.059 0.019 0.000 1.227 133 L HN 0.482 nan 8.230 nan 0.000 0.417 134 F N 3.642 123.728 119.950 0.227 0.000 2.350 134 F HA 0.463 4.990 4.527 0.000 0.000 0.365 134 F C 0.287 176.226 175.800 0.233 0.000 1.122 134 F CA -0.697 57.467 58.000 0.272 0.000 1.139 134 F CB 1.123 40.347 39.000 0.372 0.000 1.220 134 F HN 0.032 nan 8.300 nan 0.000 0.499 135 V N 2.864 122.953 119.914 0.291 0.000 2.378 135 V HA 0.353 4.472 4.120 -0.001 0.000 0.288 135 V C -0.051 176.157 176.094 0.190 0.000 1.016 135 V CA -0.714 61.666 62.300 0.133 0.000 0.840 135 V CB 1.701 33.553 31.823 0.049 0.000 0.994 135 V HN 0.657 nan 8.190 nan 0.000 0.431 136 T N 5.834 120.481 114.554 0.156 0.000 2.743 136 T HA 0.371 4.721 4.350 -0.001 0.000 0.293 136 T C 0.178 174.840 174.700 -0.064 0.000 0.945 136 T CA -0.590 61.569 62.100 0.098 0.000 1.030 136 T CB 0.402 69.334 68.868 0.107 0.000 0.912 136 T HN 0.379 nan 8.240 nan 0.000 0.483 137 R N 3.531 123.989 120.500 -0.070 0.000 2.205 137 R HA 0.275 4.614 4.340 -0.001 0.000 0.342 137 R C -0.197 176.017 176.300 -0.143 0.000 1.058 137 R CA -0.581 55.465 56.100 -0.090 0.000 0.904 137 R CB 0.273 30.550 30.300 -0.038 0.000 1.089 137 R HN 0.538 nan 8.270 nan 0.000 0.471 138 I N 5.385 125.803 120.570 -0.254 0.000 2.363 138 I HA 0.088 4.257 4.170 -0.001 0.000 0.292 138 I C 1.182 177.226 176.117 -0.123 0.000 1.075 138 I CA -0.099 61.011 61.300 -0.318 0.000 1.333 138 I CB 0.506 38.043 38.000 -0.771 0.000 1.415 138 I HN 0.420 nan 8.210 nan 0.000 0.502 139 M N 6.696 126.256 119.600 -0.066 0.000 3.376 139 M HA 0.212 4.691 4.480 -0.001 0.000 0.218 139 M C -0.053 176.229 176.300 -0.030 0.000 1.295 139 M CA 0.241 55.517 55.300 -0.040 0.000 1.386 139 M CB -0.448 32.121 32.600 -0.052 0.000 1.205 139 M HN 0.518 nan 8.290 nan 0.000 0.496 140 Q N -0.623 119.169 119.800 -0.015 0.000 2.511 140 Q HA 0.374 4.714 4.340 -0.001 0.000 0.289 140 Q C -1.374 174.575 176.000 -0.086 0.000 1.021 140 Q CA -1.155 54.585 55.803 -0.105 0.000 0.785 140 Q CB 2.236 30.819 28.738 -0.258 0.000 1.472 140 Q HN 0.130 nan 8.270 nan 0.000 0.411 141 D N 0.843 121.144 120.400 -0.166 0.000 2.304 141 D HA 0.405 5.045 4.640 -0.001 0.000 0.250 141 D C -1.111 175.044 176.300 -0.242 0.000 1.107 141 D CA 0.489 54.446 54.000 -0.072 0.000 0.885 141 D CB 0.528 41.305 40.800 -0.039 0.000 1.192 141 D HN 0.190 nan 8.370 nan 0.000 0.436 142 F N 0.493 120.531 119.950 0.146 0.000 2.540 142 F HA 0.147 4.676 4.527 0.004 0.000 0.317 142 F C 0.779 176.651 175.800 0.119 0.000 1.104 142 F CA -1.014 57.077 58.000 0.152 0.000 0.913 142 F CB 1.566 40.722 39.000 0.260 0.000 1.170 142 F HN 0.157 nan 8.300 nan 0.000 0.450 143 E N 2.205 122.561 120.200 0.259 0.000 2.480 143 E HA 0.262 4.612 4.350 -0.001 0.000 0.258 143 E C -0.964 175.706 176.600 0.117 0.000 0.984 143 E CA 0.445 56.949 56.400 0.173 0.000 0.930 143 E CB 0.527 30.301 29.700 0.124 0.000 0.936 143 E HN 0.618 nan 8.360 nan 0.000 0.466 144 S N 2.853 118.597 115.700 0.075 0.000 2.588 144 S HA 0.164 4.634 4.470 -0.001 0.000 0.275 144 S C -0.619 173.909 174.600 -0.120 0.000 1.130 144 S CA -0.734 57.374 58.200 -0.154 0.000 0.855 144 S CB 1.455 64.368 63.200 -0.480 0.000 1.116 144 S HN 0.736 nan 8.310 nan 0.000 0.472 145 D N -0.426 119.854 120.400 -0.200 0.000 2.500 145 D HA 0.148 4.788 4.640 -0.001 0.000 0.217 145 D C 0.233 176.508 176.300 -0.042 0.000 1.159 145 D CA 0.058 54.049 54.000 -0.014 0.000 0.828 145 D CB 0.472 41.285 40.800 0.021 0.000 1.039 145 D HN 0.419 nan 8.370 nan 0.000 0.512 146 T N -1.019 113.319 114.554 -0.361 0.000 2.933 146 T HA 0.621 4.970 4.350 -0.001 0.000 0.305 146 T C -1.925 172.511 174.700 -0.440 0.000 1.092 146 T CA -0.625 61.370 62.100 -0.174 0.000 1.008 146 T CB 0.878 69.735 68.868 -0.018 0.000 1.102 146 T HN -0.084 nan 8.240 nan 0.000 0.469 147 F N 2.546 122.576 119.950 0.133 0.000 2.576 147 F HA 0.651 5.179 4.527 0.002 0.000 0.313 147 F C -0.370 175.560 175.800 0.216 0.000 1.078 147 F CA -1.254 56.846 58.000 0.167 0.000 0.921 147 F CB 1.559 40.630 39.000 0.119 0.000 1.232 147 F HN 0.587 nan 8.300 nan 0.000 0.459 148 F N 4.154 124.240 119.950 0.226 0.000 2.471 148 F HA 0.437 4.964 4.527 -0.001 0.000 0.353 148 F C -2.038 173.827 175.800 0.109 0.000 1.113 148 F CA -2.381 55.687 58.000 0.114 0.000 1.262 148 F CB 0.412 39.409 39.000 -0.006 0.000 1.146 148 F HN 0.202 nan 8.300 nan 0.000 0.578 149 P HA 0.015 nan 4.420 nan 0.000 0.272 149 P C -1.059 176.103 177.300 -0.230 0.000 1.230 149 P CA -0.373 62.537 63.100 -0.316 0.000 0.788 149 P CB 0.362 31.836 31.700 -0.376 0.000 0.949 150 E N 1.261 121.408 120.200 -0.088 0.000 2.465 150 E HA 0.019 4.368 4.350 -0.001 0.000 0.260 150 E C -0.487 176.077 176.600 -0.060 0.000 0.980 150 E CA -0.064 56.318 56.400 -0.029 0.000 0.927 150 E CB 0.025 29.720 29.700 -0.008 0.000 0.934 150 E HN 0.287 nan 8.360 nan 0.000 0.459 151 I N 4.294 124.837 120.570 -0.045 0.000 2.337 151 I HA 0.021 4.191 4.170 -0.001 0.000 0.291 151 I C 0.167 176.294 176.117 0.017 0.000 1.046 151 I CA -0.399 60.837 61.300 -0.106 0.000 1.324 151 I CB 0.779 38.608 38.000 -0.285 0.000 1.409 151 I HN 0.479 nan 8.210 nan 0.000 0.494 152 D N 7.313 127.799 120.400 0.142 0.000 2.352 152 D HA 0.129 4.769 4.640 -0.001 0.000 0.245 152 D C 0.794 177.217 176.300 0.205 0.000 1.224 152 D CA -0.018 54.078 54.000 0.160 0.000 0.879 152 D CB 0.886 41.778 40.800 0.155 0.000 1.057 152 D HN 0.442 nan 8.370 nan 0.000 0.491 153 L N 3.065 124.373 121.223 0.141 0.000 2.465 153 L HA -0.015 4.324 4.340 -0.001 0.000 0.224 153 L C 2.036 178.979 176.870 0.122 0.000 1.145 153 L CA 0.344 55.282 54.840 0.163 0.000 0.834 153 L CB -0.151 41.996 42.059 0.147 0.000 0.944 153 L HN 0.398 nan 8.230 nan 0.000 0.451 154 E N 1.430 121.680 120.200 0.083 0.000 2.110 154 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 154 E C 1.949 178.561 176.600 0.020 0.000 0.988 154 E CA 1.420 57.847 56.400 0.046 0.000 0.804 154 E CB 0.035 29.753 29.700 0.030 0.000 0.745 154 E HN 0.662 nan 8.360 nan 0.000 0.458 155 K N -0.525 119.877 120.400 0.004 0.000 2.287 155 K HA 0.021 4.340 4.320 -0.001 0.000 0.199 155 K C 0.324 176.813 176.600 -0.184 0.000 1.061 155 K CA 0.068 56.283 56.287 -0.118 0.000 0.976 155 K CB -0.015 32.365 32.500 -0.200 0.000 0.898 155 K HN -0.063 nan 8.250 nan 0.000 0.492 156 Y N 3.155 123.505 120.300 0.082 0.000 2.477 156 Y HA 0.214 4.764 4.550 -0.000 0.000 0.349 156 Y C -0.147 175.886 175.900 0.223 0.000 0.977 156 Y CA -0.723 57.463 58.100 0.143 0.000 1.214 156 Y CB 0.948 39.468 38.460 0.100 0.000 1.124 156 Y HN -0.177 nan 8.280 nan 0.000 0.521 157 K N 4.004 124.571 120.400 0.277 0.000 2.258 157 K HA 0.193 4.512 4.320 -0.001 0.000 0.284 157 K C -0.683 176.003 176.600 0.145 0.000 1.051 157 K CA -0.887 55.513 56.287 0.189 0.000 0.923 157 K CB 1.735 34.287 32.500 0.086 0.000 1.046 157 K HN 0.507 nan 8.250 nan 0.000 0.474 158 L N 4.987 126.222 121.223 0.021 0.000 2.361 158 L HA 0.150 4.489 4.340 -0.001 0.000 0.278 158 L C -0.458 176.295 176.870 -0.194 0.000 1.113 158 L CA 0.096 54.716 54.840 -0.365 0.000 0.849 158 L CB 0.052 41.876 42.059 -0.392 0.000 1.155 158 L HN 0.436 nan 8.230 nan 0.000 0.452 159 L N 8.019 129.119 121.223 -0.206 0.000 2.380 159 L HA 0.271 4.611 4.340 -0.001 0.000 0.273 159 L C -0.902 175.936 176.870 -0.053 0.000 1.138 159 L CA -1.332 53.465 54.840 -0.072 0.000 0.832 159 L CB 0.274 42.326 42.059 -0.011 0.000 1.124 159 L HN 0.589 nan 8.230 nan 0.000 0.454 160 P HA -0.065 nan 4.420 nan 0.000 0.233 160 P C -0.311 177.002 177.300 0.021 0.000 1.167 160 P CA 0.842 63.940 63.100 -0.003 0.000 0.770 160 P CB 0.289 31.992 31.700 0.004 0.000 0.837 161 E N -2.332 117.901 120.200 0.054 0.000 2.396 161 E HA 0.414 4.763 4.350 -0.001 0.000 0.280 161 E C -1.930 174.776 176.600 0.177 0.000 1.065 161 E CA -0.976 55.475 56.400 0.084 0.000 0.831 161 E CB 0.845 30.573 29.700 0.046 0.000 1.272 161 E HN -0.143 nan 8.360 nan 0.000 0.443 162 Y N 0.670 120.995 120.300 0.041 0.000 2.399 162 Y HA 0.345 4.894 4.550 -0.002 0.000 0.327 162 Y C -2.767 173.191 175.900 0.097 0.000 1.111 162 Y CA -1.746 56.398 58.100 0.073 0.000 1.047 162 Y CB 2.299 40.811 38.460 0.086 0.000 1.259 162 Y HN 0.434 nan 8.280 nan 0.000 0.434 163 P HA 0.211 nan 4.420 nan 0.000 0.261 163 P C 0.493 177.813 177.300 0.034 0.000 1.183 163 P CA 2.027 65.036 63.100 -0.152 0.000 0.761 163 P CB 0.525 32.077 31.700 -0.247 0.000 0.785 164 G N 1.511 110.360 108.800 0.080 0.000 2.159 164 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.256 164 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.256 164 G C -0.063 174.953 174.900 0.193 0.000 0.977 164 G CA -0.142 45.031 45.100 0.122 0.000 0.652 164 G HN 0.533 nan 8.290 nan 0.000 0.531 165 V N 2.001 122.052 119.914 0.229 0.000 2.378 165 V HA 0.553 4.673 4.120 -0.001 0.000 0.288 165 V C 0.494 176.681 176.094 0.154 0.000 1.016 165 V CA -1.177 61.251 62.300 0.212 0.000 0.840 165 V CB 1.509 33.532 31.823 0.333 0.000 0.994 165 V HN 0.225 nan 8.190 nan 0.000 0.431 166 L N 3.937 125.241 121.223 0.135 0.000 2.490 166 L HA 0.186 4.526 4.340 -0.001 0.000 0.274 166 L C 1.425 178.409 176.870 0.190 0.000 1.201 166 L CA 0.834 55.776 54.840 0.170 0.000 0.869 166 L CB 0.852 43.037 42.059 0.211 0.000 1.123 166 L HN 0.730 nan 8.230 nan 0.000 0.484 167 S N 0.022 115.781 115.700 0.098 0.000 2.503 167 S HA 0.027 4.497 4.470 -0.001 0.000 0.215 167 S C 0.305 174.907 174.600 0.004 0.000 1.003 167 S CA -0.257 57.977 58.200 0.057 0.000 0.910 167 S CB -0.033 63.191 63.200 0.039 0.000 0.790 167 S HN 0.847 nan 8.310 nan 0.000 0.514 168 D N 1.147 121.539 120.400 -0.014 0.000 2.387 168 D HA 0.226 4.865 4.640 -0.001 0.000 0.251 168 D C -0.001 176.213 176.300 -0.144 0.000 1.141 168 D CA -0.563 53.399 54.000 -0.064 0.000 0.987 168 D CB 0.459 41.228 40.800 -0.052 0.000 1.116 168 D HN -0.119 nan 8.370 nan 0.000 0.491 169 V N 1.282 121.095 119.914 -0.169 0.000 2.572 169 V HA 0.048 4.168 4.120 -0.001 0.000 0.291 169 V C 0.603 176.489 176.094 -0.347 0.000 1.039 169 V CA -0.192 61.951 62.300 -0.261 0.000 1.055 169 V CB 0.495 32.202 31.823 -0.193 0.000 0.969 169 V HN 0.419 nan 8.190 nan 0.000 0.482 170 Q N 3.506 122.937 119.800 -0.615 0.000 2.215 170 Q HA 0.638 4.977 4.340 -0.001 0.000 0.256 170 Q C -0.450 175.126 176.000 -0.706 0.000 0.972 170 Q CA -0.487 54.854 55.803 -0.771 0.000 0.889 170 Q CB 2.438 30.313 28.738 -1.438 0.000 1.281 170 Q HN 0.820 nan 8.270 nan 0.000 0.456 171 E N 0.746 120.687 120.200 -0.432 0.000 2.291 171 E HA 0.322 4.672 4.350 -0.001 0.000 0.276 171 E C -1.496 175.077 176.600 -0.045 0.000 0.896 171 E CA -0.083 56.198 56.400 -0.199 0.000 0.774 171 E CB 1.463 31.088 29.700 -0.125 0.000 1.227 171 E HN 0.483 nan 8.360 nan 0.000 0.413 172 E N 3.089 123.339 120.200 0.084 0.000 2.292 172 E HA 0.290 4.640 4.350 -0.001 0.000 0.272 172 E C -0.970 175.664 176.600 0.058 0.000 0.881 172 E CA -0.879 55.571 56.400 0.083 0.000 0.754 172 E CB 1.902 31.676 29.700 0.124 0.000 1.201 172 E HN 0.451 nan 8.360 nan 0.000 0.425 173 K N 0.987 121.409 120.400 0.037 0.000 3.071 173 K HA -0.275 4.044 4.320 -0.001 0.000 0.265 173 K C 0.619 177.248 176.600 0.048 0.000 1.060 173 K CA 0.621 56.930 56.287 0.037 0.000 0.767 173 K CB -1.516 31.005 32.500 0.035 0.000 1.241 173 K HN 1.110 nan 8.250 nan 0.000 0.486 174 G N -0.136 108.685 108.800 0.035 0.000 2.162 174 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 174 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 174 G C 0.154 175.080 174.900 0.043 0.000 0.976 174 G CA 0.573 45.691 45.100 0.031 0.000 0.655 174 G HN 0.410 nan 8.290 nan 0.000 0.533 175 I N 0.974 121.582 120.570 0.064 0.000 2.330 175 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 175 I C 0.448 176.607 176.117 0.070 0.000 1.001 175 I CA -0.718 60.634 61.300 0.086 0.000 1.193 175 I CB 1.425 39.496 38.000 0.119 0.000 1.345 175 I HN -0.071 nan 8.210 nan 0.000 0.461 176 K N 6.621 127.026 120.400 0.008 0.000 2.298 176 K HA 0.432 4.751 4.320 -0.001 0.000 0.280 176 K C -1.116 175.466 176.600 -0.030 0.000 1.032 176 K CA -0.213 56.029 56.287 -0.075 0.000 0.958 176 K CB 0.908 33.350 32.500 -0.097 0.000 0.978 176 K HN 0.517 nan 8.250 nan 0.000 0.472 177 Y N -0.796 119.350 120.300 -0.255 0.000 2.625 177 Y HA 0.522 5.071 4.550 -0.000 0.000 0.338 177 Y C -1.397 174.252 175.900 -0.420 0.000 1.123 177 Y CA -1.478 56.417 58.100 -0.341 0.000 1.046 177 Y CB 1.316 39.521 38.460 -0.425 0.000 1.299 177 Y HN 0.488 nan 8.280 nan 0.000 0.464 178 K N 1.194 121.419 120.400 -0.291 0.000 2.502 178 K HA 0.634 4.954 4.320 -0.001 0.000 0.257 178 K C -2.099 174.302 176.600 -0.331 0.000 0.938 178 K CA -0.723 55.324 56.287 -0.399 0.000 0.819 178 K CB 2.329 34.701 32.500 -0.213 0.000 1.333 178 K HN 0.621 nan 8.250 nan 0.000 0.434 179 F N 1.091 120.998 119.950 -0.071 0.000 2.379 179 F HA 0.391 4.916 4.527 -0.004 0.000 0.332 179 F C 0.245 176.025 175.800 -0.034 0.000 1.096 179 F CA -0.405 57.550 58.000 -0.075 0.000 1.105 179 F CB 1.645 40.517 39.000 -0.213 0.000 1.189 179 F HN 0.470 nan 8.300 nan 0.000 0.515 180 E N 0.936 121.256 120.200 0.201 0.000 2.383 180 E HA 0.621 4.971 4.350 -0.001 0.000 0.275 180 E C -1.625 174.940 176.600 -0.058 0.000 0.918 180 E CA -0.977 55.433 56.400 0.016 0.000 0.764 180 E CB 3.177 32.871 29.700 -0.010 0.000 1.252 180 E HN 0.241 nan 8.360 nan 0.000 0.449 181 V N 2.481 122.218 119.914 -0.295 0.000 2.483 181 V HA 0.389 4.508 4.120 -0.001 0.000 0.297 181 V C -1.368 174.444 176.094 -0.471 0.000 1.027 181 V CA -0.807 61.194 62.300 -0.498 0.000 0.855 181 V CB 0.658 32.012 31.823 -0.781 0.000 0.995 181 V HN 0.571 nan 8.190 nan 0.000 0.424 182 Y N 2.087 122.250 120.300 -0.228 0.000 2.487 182 Y HA 0.705 5.254 4.550 -0.002 0.000 0.337 182 Y C 0.227 176.141 175.900 0.023 0.000 1.076 182 Y CA -0.792 57.290 58.100 -0.030 0.000 1.115 182 Y CB 1.954 40.445 38.460 0.050 0.000 1.235 182 Y HN 0.656 nan 8.280 nan 0.000 0.468 183 E N 2.392 122.761 120.200 0.283 0.000 2.275 183 E HA 0.427 4.776 4.350 -0.001 0.000 0.270 183 E C -1.650 175.057 176.600 0.177 0.000 0.882 183 E CA -0.974 55.567 56.400 0.235 0.000 0.758 183 E CB 1.494 31.284 29.700 0.150 0.000 1.195 183 E HN 0.668 nan 8.360 nan 0.000 0.419 184 K N 2.587 123.037 120.400 0.084 0.000 2.350 184 K HA 0.529 4.848 4.320 -0.001 0.000 0.241 184 K C -0.983 175.600 176.600 -0.029 0.000 0.994 184 K CA -0.896 55.293 56.287 -0.163 0.000 0.839 184 K CB 1.887 33.976 32.500 -0.684 0.000 1.244 184 K HN 0.374 nan 8.250 nan 0.000 0.443 185 N N 1.446 120.083 118.700 -0.104 0.000 2.747 185 N HA 0.092 4.832 4.740 -0.001 0.000 0.262 185 N C -2.187 173.260 175.510 -0.105 0.000 1.261 185 N CA -0.354 52.636 53.050 -0.099 0.000 0.809 185 N CB 0.959 39.318 38.487 -0.213 0.000 1.450 185 N HN 0.875 nan 8.380 nan 0.000 0.560 186 D N 0.000 120.344 120.400 -0.093 0.000 6.856 186 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 186 D CA 0.000 53.948 54.000 -0.086 0.000 0.868 186 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683