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 1pkq_1_G DATA FIRST_RESID 1 DATA SEQUENCE EVKLHESGAG LVKPGASVEI ScKATGYTFS SFWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGRGRTNYN EKFKGKATFT AETSSNTAYM QLTSEDSAVY YcATGNTMVM DATA SEQUENCE PYWGQGTTVT VSSASTKGPS VFPLAPSSXX XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.499 176.600 -0.168 0.000 1.382 1 E CA 0.000 56.335 56.400 -0.109 0.000 0.976 1 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 2 V N 1.880 121.600 119.914 -0.324 0.000 2.488 2 V HA 0.665 4.785 4.120 0.000 0.000 0.277 2 V C -0.012 175.843 176.094 -0.398 0.000 1.046 2 V CA 0.074 62.083 62.300 -0.485 0.000 0.986 2 V CB 1.008 32.197 31.823 -1.056 0.000 0.989 2 V HN 0.406 nan 8.190 nan 0.000 0.475 3 K N 4.047 124.312 120.400 -0.225 0.000 2.561 3 K HA 0.633 4.953 4.320 0.000 0.000 0.254 3 K C -1.843 174.738 176.600 -0.032 0.000 0.942 3 K CA -0.663 55.556 56.287 -0.114 0.000 0.818 3 K CB 1.986 34.452 32.500 -0.057 0.000 1.306 3 K HN 0.428 nan 8.250 nan 0.000 0.435 4 L N 2.477 123.698 121.223 -0.002 0.000 2.334 4 L HA 0.547 4.887 4.340 0.000 0.000 0.272 4 L C -0.316 176.599 176.870 0.075 0.000 1.020 4 L CA -0.656 54.198 54.840 0.025 0.000 0.812 4 L CB 1.356 43.403 42.059 -0.021 0.000 1.264 4 L HN 0.555 nan 8.230 nan 0.000 0.439 5 H N 1.413 120.457 119.070 -0.044 0.000 2.856 5 H HA 0.492 5.048 4.556 0.000 0.000 0.355 5 H C -1.451 173.848 175.328 -0.048 0.000 1.079 5 H CA -0.536 55.491 56.048 -0.035 0.000 1.240 5 H CB 1.914 31.652 29.762 -0.040 0.000 1.701 5 H HN 0.741 nan 8.280 nan 0.000 0.527 6 E N 1.703 121.704 120.200 -0.333 0.000 2.235 6 E HA 0.583 4.933 4.350 0.000 0.000 0.265 6 E C -0.850 175.681 176.600 -0.115 0.000 0.940 6 E CA -0.975 55.340 56.400 -0.140 0.000 0.819 6 E CB 2.219 31.854 29.700 -0.108 0.000 1.206 6 E HN 0.647 nan 8.360 nan 0.000 0.409 7 S N -0.413 115.299 115.700 0.020 0.000 2.586 7 S HA 0.807 5.277 4.470 0.000 0.000 0.277 7 S C -0.605 174.033 174.600 0.064 0.000 1.131 7 S CA -0.625 57.604 58.200 0.049 0.000 0.848 7 S CB 1.606 64.877 63.200 0.118 0.000 1.091 7 S HN 0.943 nan 8.310 nan 0.000 0.453 8 G N 0.001 108.831 108.800 0.049 0.000 2.378 8 G HA2 0.641 4.601 3.960 0.000 0.000 0.302 8 G HA3 0.641 4.601 3.960 0.000 0.000 0.302 8 G C -0.206 174.713 174.900 0.031 0.000 1.669 8 G CA -0.134 44.998 45.100 0.053 0.000 0.920 8 G HN 1.882 nan 8.290 nan 0.000 0.697 9 A N -0.284 122.552 122.820 0.026 0.000 2.616 9 A HA 0.409 4.729 4.320 0.000 0.000 0.242 9 A C 1.681 179.268 177.584 0.005 0.000 0.987 9 A CA 1.693 53.736 52.037 0.011 0.000 0.800 9 A CB 0.192 19.202 19.000 0.016 0.000 0.883 9 A HN 2.310 nan 8.150 nan 0.000 0.496 10 G N 0.921 109.706 108.800 -0.026 0.000 3.088 10 G HA2 0.414 4.374 3.960 0.000 0.000 0.217 10 G HA3 0.414 4.374 3.960 0.000 0.000 0.217 10 G C -0.051 174.821 174.900 -0.048 0.000 1.159 10 G CA 0.718 45.794 45.100 -0.042 0.000 0.760 10 G HN 1.131 nan 8.290 nan 0.000 0.550 11 L N 0.756 121.961 121.223 -0.031 0.000 2.528 11 L HA 0.690 5.030 4.340 0.000 0.000 0.267 11 L C -1.376 175.502 176.870 0.012 0.000 0.961 11 L CA -0.835 53.988 54.840 -0.028 0.000 0.866 11 L CB 2.188 44.210 42.059 -0.062 0.000 1.248 11 L HN -0.137 nan 8.230 nan 0.000 0.404 12 V N 3.531 123.465 119.914 0.032 0.000 2.925 12 V HA 0.584 4.704 4.120 0.000 0.000 0.311 12 V C -0.516 175.611 176.094 0.056 0.000 1.104 12 V CA -1.086 61.239 62.300 0.042 0.000 0.954 12 V CB 2.113 33.959 31.823 0.038 0.000 1.022 12 V HN 0.549 nan 8.190 nan 0.000 0.427 13 K N 2.538 122.971 120.400 0.054 0.000 2.350 13 K HA 0.346 4.667 4.320 0.000 0.000 0.279 13 K C -2.526 174.104 176.600 0.050 0.000 1.027 13 K CA -1.772 54.550 56.287 0.058 0.000 0.969 13 K CB 0.544 33.074 32.500 0.051 0.000 0.954 13 K HN 0.355 nan 8.250 nan 0.000 0.474 14 P HA -0.108 nan 4.420 nan 0.000 0.269 14 P C 0.490 177.810 177.300 0.032 0.000 1.205 14 P CA 0.776 63.904 63.100 0.045 0.000 0.780 14 P CB 0.327 32.055 31.700 0.046 0.000 0.858 15 G N -0.157 108.659 108.800 0.026 0.000 2.258 15 G HA2 -0.084 3.876 3.960 0.000 0.000 0.274 15 G HA3 -0.084 3.876 3.960 0.000 0.000 0.274 15 G C 0.405 175.312 174.900 0.011 0.000 1.021 15 G CA 0.346 45.456 45.100 0.015 0.000 0.798 15 G HN 0.818 nan 8.290 nan 0.000 0.507 16 A N -0.997 121.832 122.820 0.014 0.000 3.184 16 A HA 1.023 5.343 4.320 0.000 0.000 0.206 16 A C 0.490 178.075 177.584 0.001 0.000 1.262 16 A CA 0.597 52.639 52.037 0.009 0.000 0.891 16 A CB 1.056 20.066 19.000 0.016 0.000 1.526 16 A HN 1.970 nan 8.150 nan 0.000 0.508 17 S N -1.377 114.321 115.700 -0.003 0.000 2.548 17 S HA 0.625 5.095 4.470 0.000 0.000 0.276 17 S C -1.290 173.302 174.600 -0.012 0.000 1.129 17 S CA -0.527 57.664 58.200 -0.015 0.000 0.931 17 S CB 1.061 64.246 63.200 -0.025 0.000 1.068 17 S HN 1.738 nan 8.310 nan 0.000 0.480 18 V N 2.065 121.965 119.914 -0.024 0.000 2.680 18 V HA 0.630 4.750 4.120 0.000 0.000 0.309 18 V C -1.278 174.790 176.094 -0.043 0.000 1.052 18 V CA -0.584 61.704 62.300 -0.020 0.000 0.908 18 V CB 1.837 33.654 31.823 -0.010 0.000 1.001 18 V HN 1.045 nan 8.190 nan 0.000 0.431 19 E N 7.146 127.339 120.200 -0.010 0.000 2.346 19 E HA 0.330 4.681 4.350 0.000 0.000 0.239 19 E C -0.319 176.316 176.600 0.058 0.000 0.943 19 E CA -0.360 56.046 56.400 0.010 0.000 0.751 19 E CB 2.212 31.938 29.700 0.043 0.000 1.241 19 E HN 0.740 nan 8.360 nan 0.000 0.423 20 I N 1.827 122.396 120.570 -0.002 0.000 2.588 20 I HA 0.122 4.292 4.170 0.000 0.000 0.283 20 I C -0.047 176.169 176.117 0.165 0.000 1.119 20 I CA 0.097 61.439 61.300 0.069 0.000 1.419 20 I CB 0.727 38.760 38.000 0.055 0.000 1.394 20 I HN 0.364 nan 8.210 nan 0.000 0.562 21 S N 7.081 122.876 115.700 0.159 0.000 2.532 21 S HA 0.513 4.983 4.470 0.000 0.000 0.301 21 S C -0.719 173.903 174.600 0.036 0.000 1.083 21 S CA -0.827 57.397 58.200 0.040 0.000 1.025 21 S CB 1.525 64.647 63.200 -0.130 0.000 1.056 21 S HN 0.832 nan 8.310 nan 0.000 0.494 22 c N 4.097 122.665 118.600 -0.053 0.000 2.322 22 c HA 0.692 5.262 4.570 0.000 0.000 0.324 22 c C -0.478 173.524 174.090 -0.146 0.000 1.249 22 c CA -0.594 55.659 56.329 -0.127 0.000 1.453 22 c CB 0.261 42.549 42.510 -0.369 0.000 2.145 22 c HN 0.931 nan 8.230 nan 0.000 0.466 23 K N 4.161 124.511 120.400 -0.083 0.000 2.185 23 K HA 0.735 5.055 4.320 0.000 0.000 0.269 23 K C -0.471 176.093 176.600 -0.060 0.000 0.987 23 K CA 0.040 56.259 56.287 -0.113 0.000 0.865 23 K CB 1.595 34.043 32.500 -0.087 0.000 1.090 23 K HN 0.883 nan 8.250 nan 0.000 0.450 24 A N 2.699 125.456 122.820 -0.105 0.000 2.342 24 A HA 0.668 4.988 4.320 0.000 0.000 0.323 24 A C -0.595 176.978 177.584 -0.018 0.000 1.125 24 A CA -0.561 51.510 52.037 0.057 0.000 0.785 24 A CB 0.936 20.159 19.000 0.371 0.000 1.221 24 A HN 0.749 nan 8.150 nan 0.000 0.463 25 T N -1.457 113.138 114.554 0.068 0.000 2.912 25 T HA 0.671 5.021 4.350 0.000 0.000 0.299 25 T C 0.333 175.087 174.700 0.090 0.000 1.052 25 T CA 0.064 62.174 62.100 0.016 0.000 0.996 25 T CB 1.363 70.205 68.868 -0.043 0.000 1.070 25 T HN 2.450 nan 8.240 nan 0.000 0.465 26 G N 1.168 110.016 108.800 0.080 0.000 2.151 26 G HA2 0.198 4.158 3.960 0.000 0.000 0.156 26 G HA3 0.198 4.158 3.960 0.000 0.000 0.156 26 G C -0.345 174.672 174.900 0.195 0.000 1.017 26 G CA 0.401 45.544 45.100 0.070 0.000 0.686 26 G HN 2.169 nan 8.290 nan 0.000 0.503 27 Y N -3.567 116.677 120.300 -0.093 0.000 2.932 27 Y HA 0.622 5.172 4.550 0.000 0.000 0.384 27 Y C -0.161 175.758 175.900 0.033 0.000 1.193 27 Y CA -0.834 57.219 58.100 -0.078 0.000 1.161 27 Y CB 0.435 38.750 38.460 -0.242 0.000 1.500 27 Y HN 0.725 nan 8.280 nan 0.000 0.463 28 T N 3.138 117.727 114.554 0.058 0.000 3.416 28 T HA 0.057 4.407 4.350 0.000 0.000 0.247 28 T C 0.828 175.458 174.700 -0.117 0.000 0.973 28 T CA 0.274 62.391 62.100 0.028 0.000 1.166 28 T CB -1.199 67.787 68.868 0.196 0.000 1.040 28 T HN 0.605 nan 8.240 nan 0.000 0.746 29 F N 4.107 123.639 119.950 -0.696 0.000 2.167 29 F HA -0.166 4.361 4.527 0.000 0.000 0.301 29 F C 2.313 177.997 175.800 -0.192 0.000 1.066 29 F CA 2.103 59.654 58.000 -0.748 0.000 1.285 29 F CB -0.560 38.136 39.000 -0.506 0.000 1.032 29 F HN 0.568 nan 8.300 nan 0.000 0.495 30 S N -1.567 114.016 115.700 -0.195 0.000 2.603 30 S HA 0.051 4.521 4.470 0.000 0.000 0.220 30 S C 1.432 175.912 174.600 -0.200 0.000 0.967 30 S CA 0.759 58.799 58.200 -0.266 0.000 0.920 30 S CB -0.338 62.786 63.200 -0.126 0.000 0.773 30 S HN 0.344 nan 8.310 nan 0.000 0.529 31 S N 0.597 116.262 115.700 -0.057 0.000 2.650 31 S HA 0.435 4.905 4.470 0.000 0.000 0.240 31 S C -0.785 173.582 174.600 -0.389 0.000 1.007 31 S CA -0.458 57.614 58.200 -0.214 0.000 0.984 31 S CB 0.137 63.194 63.200 -0.239 0.000 0.910 31 S HN 0.403 nan 8.310 nan 0.000 0.509 32 F N 0.440 120.361 119.950 -0.048 0.000 2.529 32 F HA 0.485 5.012 4.527 0.000 0.000 0.320 32 F C -0.567 175.206 175.800 -0.045 0.000 1.118 32 F CA -1.565 56.468 58.000 0.055 0.000 0.915 32 F CB 0.781 39.895 39.000 0.191 0.000 1.161 32 F HN 0.122 nan 8.300 nan 0.000 0.445 33 W N 4.700 126.062 121.300 0.103 0.000 2.251 33 W HA 0.375 5.035 4.660 0.000 0.000 0.327 33 W C -0.382 176.133 176.519 -0.007 0.000 1.361 33 W CA -0.291 57.070 57.345 0.027 0.000 1.234 33 W CB 0.229 29.704 29.460 0.025 0.000 1.212 33 W HN 0.069 nan 8.180 nan 0.000 0.557 34 I N 4.319 124.950 120.570 0.101 0.000 2.359 34 I HA 0.188 4.358 4.170 0.000 0.000 0.294 34 I C 0.174 176.189 176.117 -0.170 0.000 0.987 34 I CA -1.424 59.807 61.300 -0.115 0.000 1.225 34 I CB 0.869 38.707 38.000 -0.270 0.000 1.366 34 I HN 0.343 nan 8.210 nan 0.000 0.466 35 E N 5.100 125.136 120.200 -0.272 0.000 2.204 35 E HA 0.346 4.696 4.350 0.000 0.000 0.276 35 E C -1.417 174.913 176.600 -0.451 0.000 0.974 35 E CA -0.392 55.907 56.400 -0.169 0.000 0.815 35 E CB 1.582 31.284 29.700 0.003 0.000 1.119 35 E HN 0.361 nan 8.360 nan 0.000 0.393 36 W N 1.321 122.426 121.300 -0.326 0.000 2.417 36 W HA 0.437 5.097 4.660 0.000 0.000 0.315 36 W C -0.627 175.778 176.519 -0.190 0.000 1.045 36 W CA -0.701 56.474 57.345 -0.285 0.000 1.221 36 W CB 1.385 30.605 29.460 -0.401 0.000 1.309 36 W HN 0.072 nan 8.180 nan 0.000 0.453 37 V N 4.249 124.306 119.914 0.240 0.000 2.407 37 V HA 0.295 4.415 4.120 0.000 0.000 0.291 37 V C 0.141 176.485 176.094 0.416 0.000 1.018 37 V CA -1.492 60.988 62.300 0.299 0.000 0.842 37 V CB 1.093 33.145 31.823 0.382 0.000 0.996 37 V HN 0.465 nan 8.190 nan 0.000 0.426 38 K N 4.627 125.214 120.400 0.312 0.000 2.154 38 K HA 0.556 4.876 4.320 0.000 0.000 0.264 38 K C -0.553 176.161 176.600 0.190 0.000 1.008 38 K CA -0.450 55.988 56.287 0.251 0.000 0.937 38 K CB 1.279 33.932 32.500 0.255 0.000 1.002 38 K HN 0.755 nan 8.250 nan 0.000 0.469 39 Q N 3.489 123.331 119.800 0.069 0.000 2.334 39 Q HA 0.228 4.568 4.340 0.000 0.000 0.249 39 Q C -1.667 174.360 176.000 0.044 0.000 0.909 39 Q CA -0.673 55.209 55.803 0.131 0.000 0.823 39 Q CB 1.232 30.124 28.738 0.258 0.000 1.353 39 Q HN 0.671 nan 8.270 nan 0.000 0.433 40 R N 3.835 124.385 120.500 0.082 0.000 2.445 40 R HA 0.495 4.835 4.340 0.000 0.000 0.308 40 R C -2.605 173.797 176.300 0.170 0.000 0.961 40 R CA -2.083 54.075 56.100 0.097 0.000 0.862 40 R CB 1.209 31.570 30.300 0.102 0.000 1.144 40 R HN 0.388 nan 8.270 nan 0.000 0.447 41 P HA -0.085 nan 4.420 nan 0.000 0.260 41 P C 0.763 178.096 177.300 0.055 0.000 1.172 41 P CA 1.346 64.496 63.100 0.082 0.000 0.760 41 P CB 0.539 32.274 31.700 0.059 0.000 0.773 42 G N 2.653 111.454 108.800 0.003 0.000 2.268 42 G HA2 -0.290 3.670 3.960 0.000 0.000 0.240 42 G HA3 -0.290 3.670 3.960 0.000 0.000 0.240 42 G C 1.137 175.938 174.900 -0.165 0.000 1.010 42 G CA -0.074 44.964 45.100 -0.103 0.000 0.618 42 G HN 0.618 nan 8.290 nan 0.000 0.516 43 H N 0.961 120.059 119.070 0.047 0.000 2.486 43 H HA 0.388 4.944 4.556 0.000 0.000 0.287 43 H C 1.840 177.207 175.328 0.065 0.000 1.010 43 H CA 1.844 57.927 56.048 0.059 0.000 1.324 43 H CB 0.659 30.464 29.762 0.071 0.000 1.446 43 H HN 1.542 nan 8.280 nan 0.000 0.537 44 G N 0.667 109.569 108.800 0.170 0.000 2.610 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.304 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.304 44 G C -0.729 174.258 174.900 0.145 0.000 1.309 44 G CA -0.451 44.721 45.100 0.121 0.000 0.906 44 G HN 0.155 nan 8.290 nan 0.000 0.521 45 L N 0.478 121.778 121.223 0.128 0.000 2.371 45 L HA 0.573 4.913 4.340 0.000 0.000 0.272 45 L C 0.573 177.579 176.870 0.227 0.000 1.124 45 L CA -0.358 54.586 54.840 0.173 0.000 0.816 45 L CB 1.022 43.174 42.059 0.155 0.000 1.129 45 L HN 0.523 nan 8.230 nan 0.000 0.448 46 E N 1.598 121.960 120.200 0.270 0.000 2.234 46 E HA 0.160 4.510 4.350 0.000 0.000 0.266 46 E C -1.655 175.145 176.600 0.333 0.000 0.877 46 E CA -0.651 55.940 56.400 0.319 0.000 0.758 46 E CB 2.658 32.567 29.700 0.348 0.000 1.170 46 E HN 0.441 nan 8.360 nan 0.000 0.415 47 W N 5.158 126.573 121.300 0.190 0.000 2.338 47 W HA 0.300 4.960 4.660 0.000 0.000 0.307 47 W C 0.094 176.677 176.519 0.106 0.000 1.167 47 W CA -0.250 57.181 57.345 0.144 0.000 1.208 47 W CB 0.417 29.957 29.460 0.134 0.000 1.228 47 W HN 0.598 nan 8.180 nan 0.000 0.499 48 I N 4.488 124.630 120.570 -0.713 0.000 2.729 48 I HA 0.374 4.544 4.170 0.000 0.000 0.256 48 I C 1.378 176.966 176.117 -0.882 0.000 1.115 48 I CA 0.803 61.631 61.300 -0.787 0.000 1.446 48 I CB -0.350 37.253 38.000 -0.662 0.000 1.176 48 I HN 0.591 nan 8.210 nan 0.000 0.446 49 G N 0.821 108.829 108.800 -1.320 0.000 2.356 49 G HA2 0.366 4.326 3.960 0.000 0.000 0.281 49 G HA3 0.366 4.326 3.960 0.000 0.000 0.281 49 G C -1.760 173.013 174.900 -0.211 0.000 1.246 49 G CA -0.375 44.115 45.100 -1.016 0.000 0.889 49 G HN 0.282 nan 8.290 nan 0.000 0.486 50 E N -1.553 118.836 120.200 0.314 0.000 2.449 50 E HA 0.812 5.162 4.350 0.000 0.000 0.278 50 E C -0.798 176.086 176.600 0.474 0.000 1.059 50 E CA -0.948 55.686 56.400 0.391 0.000 0.854 50 E CB 2.353 32.405 29.700 0.586 0.000 1.465 50 E HN 0.979 nan 8.360 nan 0.000 0.462 51 I N -1.180 119.636 120.570 0.409 0.000 3.439 51 I HA 0.515 4.685 4.170 0.000 0.000 0.319 51 I C -2.953 172.970 176.117 -0.323 0.000 1.294 51 I CA -2.020 59.365 61.300 0.142 0.000 1.028 51 I CB 2.687 40.778 38.000 0.152 0.000 1.243 51 I HN 0.508 nan 8.210 nan 0.000 0.436 52 P HA 0.494 nan 4.420 nan 0.000 0.349 52 P C -0.913 176.195 177.300 -0.320 0.000 1.533 52 P CA 0.537 63.377 63.100 -0.433 0.000 1.373 52 P CB 2.704 33.815 31.700 -0.982 0.000 2.166 53 G N 2.466 111.171 108.800 -0.158 0.000 5.259 53 G HA2 -0.340 3.621 3.960 0.000 0.000 0.288 53 G HA3 -0.340 3.621 3.960 0.000 0.000 0.288 53 G C 1.316 176.156 174.900 -0.100 0.000 1.534 53 G CA 0.268 45.304 45.100 -0.105 0.000 1.031 53 G HN 0.474 nan 8.290 nan 0.000 0.724 54 R N 1.389 121.801 120.500 -0.146 0.000 2.103 54 R HA 0.263 4.603 4.340 0.000 0.000 0.242 54 R C 2.372 178.622 176.300 -0.084 0.000 1.142 54 R CA 2.682 58.715 56.100 -0.111 0.000 0.960 54 R CB -0.859 29.352 30.300 -0.148 0.000 0.858 54 R HN 2.185 nan 8.270 nan 0.000 0.439 55 G N -0.277 108.451 108.800 -0.120 0.000 2.132 55 G HA2 -0.302 3.658 3.960 0.000 0.000 0.234 55 G HA3 -0.302 3.658 3.960 0.000 0.000 0.234 55 G C -0.359 174.526 174.900 -0.026 0.000 0.989 55 G CA 0.024 45.092 45.100 -0.053 0.000 0.676 55 G HN 0.232 nan 8.290 nan 0.000 0.522 56 R N 0.712 121.158 120.500 -0.091 0.000 2.543 56 R HA 0.502 4.842 4.340 0.000 0.000 0.277 56 R C 0.524 176.895 176.300 0.119 0.000 1.074 56 R CA 0.828 56.944 56.100 0.027 0.000 1.076 56 R CB 0.649 30.986 30.300 0.062 0.000 0.993 56 R HN 0.537 nan 8.270 nan 0.000 0.459 57 T N -0.877 113.815 114.554 0.231 0.000 2.906 57 T HA 0.448 4.798 4.350 0.000 0.000 0.295 57 T C -0.499 174.279 174.700 0.130 0.000 1.061 57 T CA -1.020 61.172 62.100 0.155 0.000 1.000 57 T CB 1.789 70.659 68.868 0.004 0.000 1.103 57 T HN 0.656 nan 8.240 nan 0.000 0.486 58 N N 1.216 119.893 118.700 -0.039 0.000 2.549 58 N HA 0.412 5.152 4.740 0.000 0.000 0.290 58 N C -1.822 173.634 175.510 -0.090 0.000 1.122 58 N CA -0.601 52.482 53.050 0.056 0.000 0.885 58 N CB 1.482 40.076 38.487 0.178 0.000 1.455 58 N HN 0.555 nan 8.380 nan 0.000 0.521 59 Y N 0.234 120.597 120.300 0.104 0.000 2.496 59 Y HA 0.363 4.913 4.550 0.000 0.000 0.331 59 Y C 0.635 176.598 175.900 0.104 0.000 1.140 59 Y CA -1.046 57.047 58.100 -0.013 0.000 1.166 59 Y CB 0.674 39.048 38.460 -0.144 0.000 1.249 59 Y HN 0.409 nan 8.280 nan 0.000 0.479 60 N N 1.541 120.398 118.700 0.261 0.000 2.513 60 N HA -0.051 4.689 4.740 0.000 0.000 0.268 60 N C 0.941 176.626 175.510 0.292 0.000 1.180 60 N CA 0.234 53.512 53.050 0.380 0.000 0.948 60 N CB 1.180 39.965 38.487 0.498 0.000 1.083 60 N HN 0.854 nan 8.380 nan 0.000 0.455 61 E N 3.553 123.883 120.200 0.216 0.000 2.065 61 E HA -0.287 4.063 4.350 0.000 0.000 0.201 61 E C 1.500 178.122 176.600 0.036 0.000 1.016 61 E CA 2.321 58.788 56.400 0.111 0.000 0.818 61 E CB -0.073 29.678 29.700 0.085 0.000 0.749 61 E HN 0.808 nan 8.360 nan 0.000 0.453 62 K N -0.988 119.405 120.400 -0.012 0.000 2.280 62 K HA -0.138 4.182 4.320 0.000 0.000 0.202 62 K C 1.448 177.830 176.600 -0.363 0.000 1.047 62 K CA 1.491 57.652 56.287 -0.211 0.000 0.942 62 K CB -0.349 31.956 32.500 -0.324 0.000 0.739 62 K HN 0.182 nan 8.250 nan 0.000 0.457 63 F N 1.692 121.643 119.950 0.001 0.000 2.727 63 F HA 0.234 4.761 4.527 0.000 0.000 0.302 63 F C 0.275 175.989 175.800 -0.143 0.000 1.097 63 F CA -0.480 57.491 58.000 -0.048 0.000 1.330 63 F CB 0.320 39.305 39.000 -0.025 0.000 1.084 63 F HN -0.249 nan 8.300 nan 0.000 0.578 64 K N 0.757 121.144 120.400 -0.022 0.000 2.447 64 K HA 0.262 4.582 4.320 0.000 0.000 0.281 64 K C 1.152 177.640 176.600 -0.187 0.000 1.031 64 K CA 0.937 57.119 56.287 -0.174 0.000 1.019 64 K CB 0.310 32.748 32.500 -0.103 0.000 0.918 64 K HN 0.380 nan 8.250 nan 0.000 0.476 65 G N 2.907 111.539 108.800 -0.278 0.000 2.420 65 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 65 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 65 G C 1.116 175.914 174.900 -0.169 0.000 1.117 65 G CA 0.513 45.491 45.100 -0.203 0.000 0.657 65 G HN 0.562 nan 8.290 nan 0.000 0.512 66 K N 1.714 122.040 120.400 -0.125 0.000 1.984 66 K HA 0.535 4.855 4.320 0.000 0.000 0.209 66 K C 1.579 178.120 176.600 -0.098 0.000 1.046 66 K CA 2.045 58.296 56.287 -0.061 0.000 0.934 66 K CB -0.665 31.859 32.500 0.040 0.000 0.717 66 K HN 1.186 nan 8.250 nan 0.000 0.438 67 A N -0.552 122.186 122.820 -0.137 0.000 2.282 67 A HA 0.637 4.957 4.320 0.000 0.000 0.319 67 A C -0.925 176.391 177.584 -0.446 0.000 1.121 67 A CA -0.322 51.570 52.037 -0.243 0.000 0.836 67 A CB 1.155 20.033 19.000 -0.203 0.000 1.146 67 A HN 0.272 nan 8.150 nan 0.000 0.494 68 T N 1.280 115.618 114.554 -0.360 0.000 3.395 68 T HA 0.456 4.806 4.350 0.000 0.000 0.330 68 T C -0.910 173.795 174.700 0.008 0.000 1.076 68 T CA -0.149 61.789 62.100 -0.271 0.000 1.070 68 T CB 0.295 69.054 68.868 -0.181 0.000 1.119 68 T HN 0.428 nan 8.240 nan 0.000 0.462 69 F N 1.259 121.318 119.950 0.181 0.000 2.440 69 F HA 0.851 5.378 4.527 0.000 0.000 0.328 69 F C 1.055 176.930 175.800 0.124 0.000 1.070 69 F CA -0.925 57.116 58.000 0.068 0.000 1.011 69 F CB 2.087 41.120 39.000 0.055 0.000 1.226 69 F HN 0.521 nan 8.300 nan 0.000 0.491 70 T N 0.162 114.951 114.554 0.392 0.000 2.686 70 T HA 0.662 5.012 4.350 0.000 0.000 0.308 70 T C -2.022 172.905 174.700 0.379 0.000 1.667 70 T CA -0.355 61.915 62.100 0.283 0.000 0.987 70 T CB 1.390 70.360 68.868 0.169 0.000 1.652 70 T HN 1.115 nan 8.240 nan 0.000 0.496 71 A N 1.434 124.444 122.820 0.317 0.000 2.610 71 A HA 0.799 5.119 4.320 0.000 0.000 0.291 71 A C -1.658 176.124 177.584 0.330 0.000 1.086 71 A CA -0.502 51.794 52.037 0.433 0.000 0.677 71 A CB 1.519 20.731 19.000 0.354 0.000 1.278 71 A HN 1.027 nan 8.150 nan 0.000 0.414 72 E N -0.084 120.348 120.200 0.387 0.000 2.325 72 E HA 0.409 4.759 4.350 0.000 0.000 0.248 72 E C 0.464 177.193 176.600 0.216 0.000 0.912 72 E CA -0.164 56.379 56.400 0.238 0.000 0.782 72 E CB 0.922 30.731 29.700 0.183 0.000 1.264 72 E HN 0.713 nan 8.360 nan 0.000 0.417 73 T N 0.923 115.611 114.554 0.222 0.000 2.760 73 T HA -0.315 4.035 4.350 0.000 0.000 0.269 73 T C 1.743 176.476 174.700 0.055 0.000 1.047 73 T CA 1.902 64.131 62.100 0.215 0.000 1.139 73 T CB -0.741 68.216 68.868 0.149 0.000 0.855 73 T HN 0.433 nan 8.240 nan 0.000 0.471 74 S N 2.272 117.996 115.700 0.040 0.000 2.420 74 S HA -0.130 4.341 4.470 0.000 0.000 0.237 74 S C 2.039 176.609 174.600 -0.049 0.000 1.023 74 S CA 1.296 59.496 58.200 -0.001 0.000 0.991 74 S CB -0.627 62.581 63.200 0.014 0.000 0.792 74 S HN 0.899 nan 8.310 nan 0.000 0.488 75 S N -0.323 115.329 115.700 -0.079 0.000 2.819 75 S HA 0.317 4.787 4.470 0.000 0.000 0.249 75 S C 0.039 174.426 174.600 -0.355 0.000 1.030 75 S CA -0.369 57.742 58.200 -0.148 0.000 1.052 75 S CB -0.374 62.792 63.200 -0.057 0.000 1.017 75 S HN 0.272 nan 8.310 nan 0.000 0.576 76 N N 1.249 119.572 118.700 -0.628 0.000 2.727 76 N HA -0.125 4.615 4.740 0.000 0.000 0.249 76 N C -1.075 173.663 175.510 -1.287 0.000 1.048 76 N CA 1.475 53.525 53.050 -1.667 0.000 0.714 76 N CB -1.800 36.015 38.487 -1.121 0.000 0.959 76 N HN 0.573 nan 8.380 nan 0.000 0.544 77 T N -0.443 113.769 114.554 -0.571 0.000 2.812 77 T HA 0.766 5.116 4.350 0.000 0.000 0.282 77 T C 0.056 174.744 174.700 -0.020 0.000 0.990 77 T CA -0.282 61.639 62.100 -0.298 0.000 0.960 77 T CB 1.836 70.497 68.868 -0.345 0.000 0.948 77 T HN 0.323 nan 8.240 nan 0.000 0.438 78 A N 3.197 126.010 122.820 -0.012 0.000 2.317 78 A HA 0.825 5.145 4.320 0.000 0.000 0.327 78 A C -1.408 176.242 177.584 0.110 0.000 1.178 78 A CA -0.604 51.560 52.037 0.212 0.000 0.817 78 A CB 0.500 19.639 19.000 0.232 0.000 1.189 78 A HN 0.777 nan 8.150 nan 0.000 0.489 79 Y N 0.277 120.805 120.300 0.381 0.000 2.562 79 Y HA 0.714 5.264 4.550 0.000 0.000 0.343 79 Y C 0.071 175.960 175.900 -0.018 0.000 1.025 79 Y CA -0.940 57.308 58.100 0.246 0.000 1.082 79 Y CB 2.182 40.717 38.460 0.126 0.000 1.264 79 Y HN 0.698 nan 8.280 nan 0.000 0.478 80 M N 2.847 122.318 119.600 -0.215 0.000 2.263 80 M HA 0.374 4.854 4.480 0.000 0.000 0.295 80 M C -1.658 174.505 176.300 -0.227 0.000 1.028 80 M CA -0.389 54.612 55.300 -0.498 0.000 0.921 80 M CB 1.903 33.606 32.600 -1.496 0.000 1.601 80 M HN 0.796 nan 8.290 nan 0.000 0.440 81 Q N 4.370 124.088 119.800 -0.137 0.000 2.387 81 Q HA 0.698 5.039 4.340 0.000 0.000 0.273 81 Q C -2.209 173.706 176.000 -0.143 0.000 1.089 81 Q CA -0.793 54.942 55.803 -0.115 0.000 0.824 81 Q CB 2.177 30.875 28.738 -0.066 0.000 1.367 81 Q HN 0.738 nan 8.270 nan 0.000 0.443 82 L N 1.382 122.617 121.223 0.020 0.000 2.556 82 L HA 0.559 4.899 4.340 0.000 0.000 0.257 82 L C -0.754 176.143 176.870 0.046 0.000 0.955 82 L CA -0.332 54.533 54.840 0.041 0.000 0.850 82 L CB 1.961 44.049 42.059 0.048 0.000 1.398 82 L HN 0.805 nan 8.230 nan 0.000 0.412 83 T N -0.527 114.063 114.554 0.060 0.000 2.841 83 T HA 0.336 4.686 4.350 0.000 0.000 0.296 83 T C 0.887 175.630 174.700 0.071 0.000 1.166 83 T CA -0.335 61.798 62.100 0.055 0.000 1.007 83 T CB 2.032 70.924 68.868 0.041 0.000 1.253 83 T HN 0.521 nan 8.240 nan 0.000 0.511 84 S N 0.851 116.590 115.700 0.065 0.000 2.399 84 S HA -0.097 4.374 4.470 0.000 0.000 0.231 84 S C 1.806 176.448 174.600 0.069 0.000 1.022 84 S CA 0.963 59.208 58.200 0.074 0.000 0.983 84 S CB -0.128 63.116 63.200 0.073 0.000 0.803 84 S HN 0.563 nan 8.310 nan 0.000 0.480 85 E N 1.162 121.394 120.200 0.053 0.000 2.401 85 E HA -0.097 4.253 4.350 0.000 0.000 0.199 85 E C 0.334 176.978 176.600 0.073 0.000 1.023 85 E CA 0.639 57.057 56.400 0.031 0.000 0.859 85 E CB -0.197 29.506 29.700 0.005 0.000 0.780 85 E HN 0.473 nan 8.360 nan 0.000 0.523 86 D N -0.232 120.237 120.400 0.115 0.000 2.342 86 D HA 0.042 4.682 4.640 0.000 0.000 0.221 86 D C -0.279 176.138 176.300 0.195 0.000 1.101 86 D CA 0.134 54.258 54.000 0.207 0.000 0.837 86 D CB 0.370 41.284 40.800 0.189 0.000 0.938 86 D HN -0.178 nan 8.370 nan 0.000 0.508 87 S N 0.761 116.523 115.700 0.103 0.000 2.399 87 S HA 0.652 5.122 4.470 0.000 0.000 0.301 87 S C 0.139 174.728 174.600 -0.018 0.000 1.093 87 S CA -0.405 57.834 58.200 0.065 0.000 1.077 87 S CB 1.149 64.392 63.200 0.072 0.000 0.980 87 S HN 0.341 nan 8.310 nan 0.000 0.494 88 A N 3.103 125.846 122.820 -0.128 0.000 2.457 88 A HA 0.660 4.980 4.320 0.000 0.000 0.305 88 A C -1.600 175.762 177.584 -0.370 0.000 1.110 88 A CA -0.617 51.265 52.037 -0.258 0.000 0.616 88 A CB 0.567 19.363 19.000 -0.340 0.000 1.371 88 A HN 0.450 nan 8.150 nan 0.000 0.525 89 V N 1.407 121.120 119.914 -0.334 0.000 2.333 89 V HA 0.415 4.535 4.120 0.000 0.000 0.274 89 V C -1.276 174.631 176.094 -0.313 0.000 1.028 89 V CA -0.028 62.103 62.300 -0.281 0.000 0.851 89 V CB 0.083 31.795 31.823 -0.185 0.000 1.000 89 V HN 0.601 nan 8.190 nan 0.000 0.456 90 Y N 4.649 124.925 120.300 -0.041 0.000 2.320 90 Y HA 0.577 5.127 4.550 0.000 0.000 0.334 90 Y C -0.081 175.827 175.900 0.012 0.000 1.055 90 Y CA -0.279 57.870 58.100 0.081 0.000 1.143 90 Y CB 1.044 39.577 38.460 0.121 0.000 1.193 90 Y HN 0.517 nan 8.280 nan 0.000 0.477 91 Y N 1.189 121.679 120.300 0.317 0.000 2.602 91 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 91 Y C -0.098 175.819 175.900 0.028 0.000 1.114 91 Y CA -1.504 56.719 58.100 0.205 0.000 1.182 91 Y CB 1.581 40.253 38.460 0.353 0.000 1.305 91 Y HN 0.673 nan 8.280 nan 0.000 0.502 92 c N 0.228 118.812 118.600 -0.027 0.000 2.535 92 c HA 1.002 5.572 4.570 0.000 0.000 0.319 92 c C -0.566 173.262 174.090 -0.437 0.000 1.171 92 c CA -0.899 55.118 56.329 -0.518 0.000 1.394 92 c CB 0.305 42.232 42.510 -0.972 0.000 1.990 92 c HN 1.032 nan 8.230 nan 0.000 0.466 93 A N 2.393 124.853 122.820 -0.600 0.000 2.454 93 A HA 0.972 5.292 4.320 0.000 0.000 0.302 93 A C -0.363 176.983 177.584 -0.397 0.000 1.079 93 A CA -0.285 51.362 52.037 -0.649 0.000 0.731 93 A CB 1.940 20.127 19.000 -1.356 0.000 1.299 93 A HN 1.233 nan 8.150 nan 0.000 0.413 94 T N -1.089 113.317 114.554 -0.246 0.000 2.804 94 T HA 0.828 5.178 4.350 0.000 0.000 0.290 94 T C 0.126 174.799 174.700 -0.045 0.000 1.099 94 T CA 0.280 62.324 62.100 -0.093 0.000 1.011 94 T CB 1.794 70.608 68.868 -0.091 0.000 1.291 94 T HN 1.764 nan 8.240 nan 0.000 0.523 95 G N 0.482 109.309 108.800 0.045 0.000 2.846 95 G HA2 0.634 4.594 3.960 0.000 0.000 0.299 95 G HA3 0.634 4.594 3.960 0.000 0.000 0.299 95 G C -1.462 173.552 174.900 0.190 0.000 1.242 95 G CA -0.583 44.512 45.100 -0.008 0.000 0.800 95 G HN 0.989 nan 8.290 nan 0.000 0.538 96 N N -2.677 116.134 118.700 0.186 0.000 3.343 96 N HA 0.271 5.012 4.740 0.000 0.000 0.330 96 N C 0.426 176.092 175.510 0.260 0.000 1.560 96 N CA -0.225 53.045 53.050 0.367 0.000 0.752 96 N CB 1.110 39.730 38.487 0.221 0.000 1.863 96 N HN 0.224 nan 8.380 nan 0.000 0.636 97 T N 0.369 115.062 114.554 0.231 0.000 2.929 97 T HA -0.027 4.323 4.350 0.000 0.000 0.271 97 T C 1.474 176.209 174.700 0.058 0.000 1.085 97 T CA 1.586 63.754 62.100 0.112 0.000 1.125 97 T CB -0.307 68.620 68.868 0.099 0.000 0.874 97 T HN 0.430 nan 8.240 nan 0.000 0.494 98 M N -0.420 119.209 119.600 0.048 0.000 2.304 98 M HA 0.288 4.768 4.480 0.000 0.000 0.281 98 M C 0.149 176.441 176.300 -0.013 0.000 1.014 98 M CA -0.048 55.260 55.300 0.012 0.000 1.054 98 M CB 0.907 33.513 32.600 0.011 0.000 1.551 98 M HN -0.016 nan 8.290 nan 0.000 0.548 99 V N -3.365 116.536 119.914 -0.021 0.000 3.189 99 V HA 0.362 4.482 4.120 0.000 0.000 0.312 99 V C 0.589 176.644 176.094 -0.065 0.000 1.452 99 V CA -1.331 60.933 62.300 -0.060 0.000 1.006 99 V CB 0.787 32.548 31.823 -0.104 0.000 1.083 99 V HN 0.277 nan 8.190 nan 0.000 0.481 100 M N 1.934 121.434 119.600 -0.166 0.000 2.023 100 M HA -0.148 4.332 4.480 0.000 0.000 0.190 100 M C -1.425 174.814 176.300 -0.102 0.000 0.273 100 M CA 0.952 56.114 55.300 -0.230 0.000 0.355 100 M CB -1.249 31.253 32.600 -0.164 0.000 0.954 100 M HN 0.666 nan 8.290 nan 0.000 0.950 101 P HA 0.043 nan 4.420 nan 0.000 0.252 101 P C -0.527 176.622 177.300 -0.253 0.000 1.211 101 P CA 0.851 63.736 63.100 -0.357 0.000 0.824 101 P CB 0.439 31.698 31.700 -0.735 0.000 1.077 102 Y N -0.292 120.035 120.300 0.045 0.000 2.335 102 Y HA 0.479 5.029 4.550 0.000 0.000 0.338 102 Y C -0.331 175.569 175.900 0.000 0.000 0.977 102 Y CA -1.222 56.900 58.100 0.036 0.000 1.114 102 Y CB 0.572 38.958 38.460 -0.123 0.000 1.182 102 Y HN -0.141 nan 8.280 nan 0.000 0.463 103 W N 1.164 122.515 121.300 0.086 0.000 2.785 103 W HA 0.698 5.358 4.660 0.000 0.000 0.333 103 W C 0.461 177.023 176.519 0.073 0.000 1.062 103 W CA -1.255 56.119 57.345 0.049 0.000 1.233 103 W CB 1.761 31.218 29.460 -0.007 0.000 1.413 103 W HN 0.744 nan 8.180 nan 0.000 0.489 104 G N 1.515 110.477 108.800 0.270 0.000 2.611 104 G HA2 0.182 4.142 3.960 0.000 0.000 0.273 104 G HA3 0.182 4.142 3.960 0.000 0.000 0.273 104 G C 0.733 175.759 174.900 0.209 0.000 1.305 104 G CA -0.244 44.947 45.100 0.151 0.000 1.010 104 G HN 0.503 nan 8.290 nan 0.000 0.509 105 Q N -0.333 119.484 119.800 0.029 0.000 2.432 105 Q HA 0.210 4.550 4.340 0.000 0.000 0.205 105 Q C 0.946 176.889 176.000 -0.094 0.000 0.945 105 Q CA 0.958 56.766 55.803 0.009 0.000 0.924 105 Q CB -0.700 27.986 28.738 -0.087 0.000 1.016 105 Q HN 1.838 nan 8.270 nan 0.000 0.503 106 G N 1.202 109.877 108.800 -0.209 0.000 2.750 106 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 106 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 106 G C -0.378 174.314 174.900 -0.347 0.000 1.395 106 G CA -0.028 44.738 45.100 -0.556 0.000 0.918 106 G HN 0.714 nan 8.290 nan 0.000 0.594 107 T N -0.978 113.426 114.554 -0.250 0.000 2.907 107 T HA 0.815 5.165 4.350 0.000 0.000 0.292 107 T C 0.123 174.762 174.700 -0.102 0.000 1.043 107 T CA -0.097 61.919 62.100 -0.139 0.000 1.003 107 T CB 2.195 71.027 68.868 -0.060 0.000 1.084 107 T HN 0.981 nan 8.240 nan 0.000 0.483 108 T N 1.268 115.772 114.554 -0.083 0.000 2.928 108 T HA 0.676 5.026 4.350 0.000 0.000 0.284 108 T C -0.616 174.082 174.700 -0.004 0.000 1.008 108 T CA -0.636 61.425 62.100 -0.065 0.000 1.057 108 T CB 1.311 70.130 68.868 -0.081 0.000 1.018 108 T HN 0.627 nan 8.240 nan 0.000 0.493 109 V N 2.002 121.930 119.914 0.024 0.000 2.711 109 V HA 0.503 4.623 4.120 0.000 0.000 0.304 109 V C -0.620 175.508 176.094 0.057 0.000 1.097 109 V CA -0.672 61.677 62.300 0.082 0.000 0.906 109 V CB 2.531 34.499 31.823 0.242 0.000 1.015 109 V HN 1.051 nan 8.190 nan 0.000 0.427 110 T N 4.132 118.707 114.554 0.036 0.000 2.848 110 T HA 0.601 4.951 4.350 0.000 0.000 0.285 110 T C -0.660 174.074 174.700 0.056 0.000 0.995 110 T CA -0.475 61.648 62.100 0.039 0.000 0.970 110 T CB 1.826 70.694 68.868 -0.000 0.000 0.976 110 T HN 0.346 nan 8.240 nan 0.000 0.441 111 V N 2.871 122.834 119.914 0.082 0.000 2.370 111 V HA 0.833 4.953 4.120 0.000 0.000 0.279 111 V C 0.111 176.269 176.094 0.108 0.000 1.029 111 V CA -0.459 61.893 62.300 0.087 0.000 0.870 111 V CB 1.187 33.062 31.823 0.086 0.000 0.984 111 V HN 0.955 nan 8.190 nan 0.000 0.451 112 S N 2.710 118.481 115.700 0.119 0.000 2.552 112 S HA 0.343 4.813 4.470 0.000 0.000 0.272 112 S C 0.457 175.146 174.600 0.149 0.000 1.150 112 S CA 0.082 58.379 58.200 0.161 0.000 0.849 112 S CB 2.020 65.389 63.200 0.282 0.000 1.113 112 S HN 0.895 nan 8.310 nan 0.000 0.458 113 S N 1.683 117.459 115.700 0.127 0.000 2.605 113 S HA 0.501 4.971 4.470 0.000 0.000 0.217 113 S C 0.709 175.379 174.600 0.117 0.000 0.958 113 S CA 0.123 58.383 58.200 0.101 0.000 0.919 113 S CB -0.101 63.139 63.200 0.066 0.000 0.780 113 S HN 1.118 nan 8.310 nan 0.000 0.507 114 A N 1.727 124.655 122.820 0.180 0.000 2.327 114 A HA 0.678 4.998 4.320 0.000 0.000 0.283 114 A C 0.420 178.196 177.584 0.319 0.000 1.127 114 A CA -0.476 51.664 52.037 0.172 0.000 0.810 114 A CB 0.673 19.688 19.000 0.025 0.000 1.066 114 A HN 0.305 nan 8.150 nan 0.000 0.492 115 S N 0.990 116.817 115.700 0.210 0.000 2.572 115 S HA 0.283 4.753 4.470 0.000 0.000 0.279 115 S C 0.861 175.690 174.600 0.382 0.000 1.341 115 S CA 0.393 58.731 58.200 0.230 0.000 1.043 115 S CB 0.152 63.429 63.200 0.129 0.000 0.887 115 S HN 1.072 nan 8.310 nan 0.000 0.516 116 T N 3.000 117.728 114.554 0.290 0.000 2.640 116 T HA 0.297 4.647 4.350 0.000 0.000 0.316 116 T C -0.535 174.345 174.700 0.299 0.000 1.036 116 T CA 0.110 62.392 62.100 0.303 0.000 1.009 116 T CB -0.006 68.982 68.868 0.199 0.000 1.017 116 T HN 0.653 nan 8.240 nan 0.000 0.530 117 K N -0.465 120.096 120.400 0.269 0.000 2.579 117 K HA 0.458 4.778 4.320 0.000 0.000 0.284 117 K C -0.571 176.045 176.600 0.025 0.000 0.990 117 K CA -0.647 55.737 56.287 0.163 0.000 0.880 117 K CB 1.777 34.400 32.500 0.205 0.000 1.488 117 K HN 0.780 nan 8.250 nan 0.000 0.425 118 G N 2.241 111.050 108.800 0.015 0.000 2.377 118 G HA2 0.484 4.444 3.960 0.000 0.000 0.316 118 G HA3 0.484 4.444 3.960 0.000 0.000 0.316 118 G C -2.578 172.303 174.900 -0.033 0.000 1.115 118 G CA -1.174 43.902 45.100 -0.041 0.000 0.952 118 G HN 0.072 nan 8.290 nan 0.000 0.441 119 P HA 0.167 nan 4.420 nan 0.000 0.271 119 P C 0.131 177.401 177.300 -0.050 0.000 1.233 119 P CA 0.099 63.194 63.100 -0.008 0.000 0.764 119 P CB 1.114 32.703 31.700 -0.184 0.000 0.825 120 S N 1.724 117.413 115.700 -0.018 0.000 2.632 120 S HA 0.450 4.920 4.470 0.000 0.000 0.271 120 S C -0.071 174.323 174.600 -0.344 0.000 1.260 120 S CA -0.481 57.590 58.200 -0.216 0.000 1.010 120 S CB 0.673 63.821 63.200 -0.087 0.000 0.965 120 S HN 0.164 nan 8.310 nan 0.000 0.534 121 V N 3.134 122.658 119.914 -0.650 0.000 2.445 121 V HA 0.391 4.511 4.120 0.000 0.000 0.283 121 V C -1.527 174.203 176.094 -0.606 0.000 1.014 121 V CA -0.518 61.512 62.300 -0.451 0.000 0.852 121 V CB 0.309 31.972 31.823 -0.267 0.000 1.021 121 V HN 0.734 nan 8.190 nan 0.000 0.435 122 F N 5.126 125.099 119.950 0.037 0.000 2.347 122 F HA 0.565 5.092 4.527 0.000 0.000 0.366 122 F C -2.107 173.728 175.800 0.059 0.000 1.107 122 F CA -2.843 55.182 58.000 0.043 0.000 1.058 122 F CB 1.369 40.394 39.000 0.042 0.000 1.236 122 F HN 0.277 nan 8.300 nan 0.000 0.456 123 P HA 0.027 nan 4.420 nan 0.000 0.266 123 P C -0.542 176.868 177.300 0.183 0.000 1.193 123 P CA 0.194 63.398 63.100 0.174 0.000 0.770 123 P CB 0.607 32.395 31.700 0.148 0.000 0.836 124 L N 2.183 123.520 121.223 0.189 0.000 2.297 124 L HA 0.442 4.782 4.340 0.000 0.000 0.277 124 L C 0.520 177.469 176.870 0.132 0.000 1.040 124 L CA -0.903 54.028 54.840 0.152 0.000 0.867 124 L CB 0.708 42.862 42.059 0.158 0.000 1.244 124 L HN 0.378 nan 8.230 nan 0.000 0.433 125 A N 5.343 128.228 122.820 0.108 0.000 2.492 125 A HA 0.440 4.760 4.320 0.000 0.000 0.254 125 A C -2.183 175.442 177.584 0.068 0.000 1.091 125 A CA -0.796 51.296 52.037 0.093 0.000 0.768 125 A CB -0.398 18.650 19.000 0.081 0.000 1.028 125 A HN 0.383 nan 8.150 nan 0.000 0.498 126 P HA 0.303 nan 4.420 nan 0.000 0.269 126 P C 0.123 177.448 177.300 0.041 0.000 1.215 126 P CA 0.328 63.453 63.100 0.041 0.000 0.780 126 P CB 0.967 32.698 31.700 0.053 0.000 0.898 127 S N -0.670 115.048 115.700 0.030 0.000 2.714 127 S HA 0.454 4.925 4.470 0.000 0.000 0.280 127 S C -0.494 174.118 174.600 0.021 0.000 1.200 127 S CA -0.810 57.407 58.200 0.028 0.000 0.900 127 S CB 0.163 63.380 63.200 0.028 0.000 1.235 127 S HN 0.223 nan 8.310 nan 0.000 0.512 134 G N -0.013 108.786 108.800 -0.002 0.000 3.327 134 G HA2 0.437 4.397 3.960 0.000 0.000 0.240 134 G HA3 0.437 4.397 3.960 0.000 0.000 0.240 134 G C 0.105 175.003 174.900 -0.004 0.000 1.222 134 G CA 0.913 46.013 45.100 -0.001 0.000 0.871 134 G HN 0.632 nan 8.290 nan 0.000 0.525 135 T N 0.545 115.093 114.554 -0.010 0.000 2.807 135 T HA 0.681 5.031 4.350 0.000 0.000 0.279 135 T C -0.270 174.416 174.700 -0.024 0.000 0.993 135 T CA -0.245 61.842 62.100 -0.022 0.000 0.970 135 T CB 2.030 70.880 68.868 -0.029 0.000 0.950 135 T HN 0.283 nan 8.240 nan 0.000 0.441 136 A N 2.044 124.842 122.820 -0.036 0.000 2.374 136 A HA 0.921 5.241 4.320 0.000 0.000 0.317 136 A C -0.514 177.022 177.584 -0.080 0.000 1.094 136 A CA -0.970 51.045 52.037 -0.038 0.000 0.765 136 A CB 1.253 20.245 19.000 -0.014 0.000 1.268 136 A HN 1.038 nan 8.150 nan 0.000 0.438 137 A N 1.384 124.166 122.820 -0.063 0.000 2.303 137 A HA 0.695 5.015 4.320 0.000 0.000 0.320 137 A C -0.229 177.309 177.584 -0.077 0.000 1.192 137 A CA -0.399 51.586 52.037 -0.087 0.000 0.821 137 A CB 0.092 19.071 19.000 -0.036 0.000 1.188 137 A HN 1.755 nan 8.150 nan 0.000 0.492 138 L N 1.245 122.379 121.223 -0.149 0.000 2.305 138 L HA 1.126 5.466 4.340 0.000 0.000 0.261 138 L C 0.424 177.263 176.870 -0.052 0.000 1.100 138 L CA -0.323 54.466 54.840 -0.085 0.000 1.073 138 L CB 0.415 42.394 42.059 -0.133 0.000 1.656 138 L HN 1.527 nan 8.230 nan 0.000 0.536 139 G N -2.197 106.673 108.800 0.118 0.000 2.368 139 G HA2 0.397 4.357 3.960 0.000 0.000 0.302 139 G HA3 0.397 4.357 3.960 0.000 0.000 0.302 139 G C -1.841 173.375 174.900 0.526 0.000 1.329 139 G CA -0.236 45.101 45.100 0.395 0.000 0.935 139 G HN 0.860 nan 8.290 nan 0.000 0.590 140 c N -0.970 117.922 118.600 0.487 0.000 2.848 140 c HA 0.858 5.429 4.570 0.000 0.000 0.317 140 c C -0.549 173.665 174.090 0.207 0.000 1.260 140 c CA -0.546 55.925 56.329 0.237 0.000 1.656 140 c CB 1.362 43.878 42.510 0.010 0.000 2.174 140 c HN 1.011 nan 8.230 nan 0.000 0.479 141 L N 2.474 123.800 121.223 0.171 0.000 2.388 141 L HA 0.622 4.962 4.340 0.000 0.000 0.267 141 L C -0.796 176.178 176.870 0.172 0.000 0.995 141 L CA 0.075 55.031 54.840 0.192 0.000 0.864 141 L CB 1.015 43.210 42.059 0.226 0.000 1.216 141 L HN 0.500 nan 8.230 nan 0.000 0.430 142 V N 5.097 125.110 119.914 0.164 0.000 2.408 142 V HA 0.394 4.514 4.120 0.000 0.000 0.267 142 V C 0.253 176.516 176.094 0.281 0.000 1.047 142 V CA -0.328 62.069 62.300 0.161 0.000 0.937 142 V CB 0.896 32.800 31.823 0.134 0.000 0.999 142 V HN 0.764 nan 8.190 nan 0.000 0.472 143 K N 3.210 123.765 120.400 0.258 0.000 2.328 143 K HA 0.392 4.712 4.320 0.000 0.000 0.246 143 K C -0.580 176.160 176.600 0.234 0.000 0.955 143 K CA -0.647 55.799 56.287 0.265 0.000 0.817 143 K CB 1.307 33.995 32.500 0.313 0.000 1.208 143 K HN 0.711 nan 8.250 nan 0.000 0.432 144 D N 2.336 122.813 120.400 0.130 0.000 2.737 144 D HA -0.237 4.403 4.640 0.000 0.000 0.238 144 D C -1.022 175.350 176.300 0.119 0.000 1.157 144 D CA 1.223 55.265 54.000 0.071 0.000 0.694 144 D CB -1.538 39.313 40.800 0.085 0.000 1.021 144 D HN 0.472 nan 8.370 nan 0.000 0.420 145 Y N -1.339 119.019 120.300 0.097 0.000 2.562 145 Y HA 0.793 5.343 4.550 0.000 0.000 0.343 145 Y C -0.887 175.189 175.900 0.293 0.000 1.025 145 Y CA -1.874 56.248 58.100 0.037 0.000 1.082 145 Y CB 1.658 40.026 38.460 -0.154 0.000 1.264 145 Y HN -0.031 nan 8.280 nan 0.000 0.478 146 F N 3.889 124.014 119.950 0.291 0.000 2.654 146 F HA 0.710 5.237 4.527 0.000 0.000 0.314 146 F C -3.234 172.829 175.800 0.437 0.000 1.116 146 F CA -2.007 56.211 58.000 0.364 0.000 1.017 146 F CB 2.358 41.449 39.000 0.151 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.297 nan 4.420 nan 0.000 0.314 147 P C -1.028 176.346 177.300 0.124 0.000 1.306 147 P CA -0.287 62.488 63.100 -0.540 0.000 0.782 147 P CB 1.434 32.594 31.700 -0.899 0.000 1.337 148 E N 0.191 120.386 120.200 -0.009 0.000 2.409 148 E HA 0.184 4.534 4.350 0.000 0.000 0.257 148 E C -1.769 174.784 176.600 -0.078 0.000 1.150 148 E CA -1.058 55.331 56.400 -0.017 0.000 0.942 148 E CB -0.157 29.398 29.700 -0.241 0.000 0.979 148 E HN 0.446 nan 8.360 nan 0.000 0.447 149 P HA 0.362 nan 4.420 nan 0.000 0.295 149 P C -1.192 176.034 177.300 -0.125 0.000 1.303 149 P CA -0.553 62.506 63.100 -0.068 0.000 0.907 149 P CB 1.542 33.188 31.700 -0.090 0.000 1.322 150 V N -0.002 119.832 119.914 -0.133 0.000 2.823 150 V HA 0.509 4.629 4.120 0.000 0.000 0.312 150 V C -0.066 175.953 176.094 -0.124 0.000 1.072 150 V CA -0.425 61.753 62.300 -0.203 0.000 0.937 150 V CB 2.167 33.740 31.823 -0.416 0.000 1.013 150 V HN 0.821 nan 8.190 nan 0.000 0.430 151 T N 1.365 115.852 114.554 -0.112 0.000 2.770 151 T HA 0.774 5.124 4.350 0.000 0.000 0.283 151 T C -0.886 173.759 174.700 -0.092 0.000 0.988 151 T CA -0.641 61.412 62.100 -0.078 0.000 0.957 151 T CB 1.323 70.154 68.868 -0.062 0.000 0.930 151 T HN 0.312 nan 8.240 nan 0.000 0.443 152 V N 3.897 123.764 119.914 -0.078 0.000 2.487 152 V HA 0.778 4.898 4.120 0.000 0.000 0.298 152 V C 0.059 176.086 176.094 -0.111 0.000 1.028 152 V CA -0.572 61.651 62.300 -0.127 0.000 0.860 152 V CB 1.675 33.430 31.823 -0.113 0.000 0.991 152 V HN 1.251 nan 8.190 nan 0.000 0.427 153 S N 2.958 118.542 115.700 -0.193 0.000 2.661 153 S HA 0.803 5.273 4.470 0.000 0.000 0.285 153 S C -1.789 172.665 174.600 -0.242 0.000 1.138 153 S CA -0.894 57.250 58.200 -0.093 0.000 0.855 153 S CB 1.802 64.991 63.200 -0.019 0.000 1.136 153 S HN 0.486 nan 8.310 nan 0.000 0.484 154 W N 1.225 122.531 121.300 0.010 0.000 2.538 154 W HA 0.562 5.222 4.660 0.000 0.000 0.322 154 W C 0.033 176.578 176.519 0.043 0.000 1.028 154 W CA -0.377 56.984 57.345 0.028 0.000 1.228 154 W CB 0.695 30.165 29.460 0.016 0.000 1.356 154 W HN 0.847 nan 8.180 nan 0.000 0.452 155 N N 1.564 120.401 118.700 0.228 0.000 2.741 155 N HA -0.281 4.459 4.740 0.000 0.000 0.250 155 N C 0.733 176.299 175.510 0.094 0.000 1.115 155 N CA 1.637 54.781 53.050 0.157 0.000 0.724 155 N CB -1.655 36.945 38.487 0.189 0.000 1.090 155 N HN 0.603 nan 8.380 nan 0.000 0.558 156 S N -2.413 113.325 115.700 0.063 0.000 3.358 156 S HA -0.243 4.227 4.470 0.000 0.000 0.309 156 S C 1.195 175.824 174.600 0.048 0.000 1.247 156 S CA 2.501 60.722 58.200 0.035 0.000 0.961 156 S CB -1.300 61.911 63.200 0.019 0.000 1.074 156 S HN 1.855 nan 8.310 nan 0.000 0.625 157 G N -1.037 107.810 108.800 0.078 0.000 2.551 157 G HA2 0.148 4.108 3.960 0.000 0.000 0.186 157 G HA3 0.148 4.108 3.960 0.000 0.000 0.186 157 G C 0.749 175.695 174.900 0.076 0.000 1.002 157 G CA 0.809 45.951 45.100 0.071 0.000 0.723 157 G HN 1.660 nan 8.290 nan 0.000 0.481 158 A N -0.371 122.502 122.820 0.088 0.000 2.264 158 A HA 0.597 4.917 4.320 0.000 0.000 0.207 158 A C 0.592 178.239 177.584 0.105 0.000 1.196 158 A CA 1.514 53.601 52.037 0.085 0.000 0.778 158 A CB -0.131 18.919 19.000 0.084 0.000 0.779 158 A HN 1.433 nan 8.150 nan 0.000 0.483 159 L N -2.065 119.227 121.223 0.115 0.000 2.549 159 L HA 0.551 4.891 4.340 0.000 0.000 0.259 159 L C 0.352 177.264 176.870 0.071 0.000 0.934 159 L CA 0.763 55.659 54.840 0.092 0.000 0.865 159 L CB 1.756 43.889 42.059 0.124 0.000 1.352 159 L HN 0.267 nan 8.230 nan 0.000 0.410 160 T N -1.804 112.758 114.554 0.013 0.000 3.525 160 T HA 0.233 4.583 4.350 0.000 0.000 0.286 160 T C 0.520 175.190 174.700 -0.050 0.000 0.944 160 T CA 0.448 62.551 62.100 0.006 0.000 1.063 160 T CB -0.222 68.656 68.868 0.016 0.000 1.179 160 T HN 0.441 nan 8.240 nan 0.000 0.493 161 S N 1.068 116.730 115.700 -0.063 0.000 2.562 161 S HA 0.484 4.954 4.470 0.000 0.000 0.281 161 S C 1.503 176.000 174.600 -0.172 0.000 1.333 161 S CA 0.712 58.854 58.200 -0.096 0.000 1.052 161 S CB 0.364 63.521 63.200 -0.071 0.000 0.884 161 S HN 1.414 nan 8.310 nan 0.000 0.506 162 G N 1.503 110.169 108.800 -0.224 0.000 2.179 162 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 162 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 162 G C 0.052 174.674 174.900 -0.465 0.000 0.977 162 G CA 0.040 44.931 45.100 -0.349 0.000 0.641 162 G HN 0.723 nan 8.290 nan 0.000 0.533 163 V N 1.645 121.353 119.914 -0.344 0.000 2.353 163 V HA 0.368 4.488 4.120 0.000 0.000 0.264 163 V C 0.362 176.355 176.094 -0.169 0.000 1.049 163 V CA -0.378 61.762 62.300 -0.267 0.000 0.896 163 V CB 0.490 32.256 31.823 -0.094 0.000 1.025 163 V HN 0.420 nan 8.190 nan 0.000 0.475 164 H N 2.469 121.468 119.070 -0.118 0.000 2.597 164 H HA 0.403 4.959 4.556 0.000 0.000 0.303 164 H C -0.035 175.180 175.328 -0.189 0.000 1.057 164 H CA -0.531 55.376 56.048 -0.236 0.000 1.261 164 H CB 1.070 30.591 29.762 -0.401 0.000 1.397 164 H HN 0.562 nan 8.280 nan 0.000 0.461 165 T N 4.943 119.491 114.554 -0.010 0.000 2.756 165 T HA 0.180 4.530 4.350 0.000 0.000 0.290 165 T C -0.038 174.652 174.700 -0.016 0.000 0.985 165 T CA -0.658 61.493 62.100 0.086 0.000 0.955 165 T CB 0.095 69.033 68.868 0.117 0.000 0.930 165 T HN 0.242 nan 8.240 nan 0.000 0.451 166 F N 3.680 123.705 119.950 0.125 0.000 2.459 166 F HA 0.320 4.847 4.527 0.000 0.000 0.346 166 F C -1.631 174.220 175.800 0.084 0.000 1.128 166 F CA -2.066 55.988 58.000 0.090 0.000 1.268 166 F CB -0.020 39.032 39.000 0.088 0.000 1.161 166 F HN 0.335 nan 8.300 nan 0.000 0.583 167 P HA 0.130 nan 4.420 nan 0.000 0.268 167 P C -0.592 176.823 177.300 0.192 0.000 1.205 167 P CA -0.114 63.083 63.100 0.162 0.000 0.771 167 P CB 0.546 32.318 31.700 0.121 0.000 0.858 168 A N 2.805 125.719 122.820 0.156 0.000 2.454 168 A HA 0.386 4.706 4.320 0.000 0.000 0.256 168 A C 0.226 177.931 177.584 0.201 0.000 1.132 168 A CA 0.487 52.634 52.037 0.183 0.000 0.810 168 A CB -0.291 18.758 19.000 0.081 0.000 1.083 168 A HN 0.536 nan 8.150 nan 0.000 0.516 169 V N -2.472 117.605 119.914 0.271 0.000 3.120 169 V HA 0.642 4.762 4.120 0.000 0.000 0.303 169 V C -1.072 175.155 176.094 0.221 0.000 1.238 169 V CA -0.988 61.443 62.300 0.219 0.000 1.008 169 V CB 1.632 33.522 31.823 0.112 0.000 1.064 169 V HN 0.995 nan 8.190 nan 0.000 0.434 170 L N 3.809 125.092 121.223 0.101 0.000 2.268 170 L HA 0.499 4.840 4.340 0.000 0.000 0.289 170 L C 0.496 177.293 176.870 -0.121 0.000 1.064 170 L CA 0.501 55.264 54.840 -0.129 0.000 0.824 170 L CB 0.641 42.638 42.059 -0.104 0.000 1.202 170 L HN 0.876 nan 8.230 nan 0.000 0.433 171 Q N 1.928 121.628 119.800 -0.167 0.000 2.340 171 Q HA 0.134 4.474 4.340 0.000 0.000 0.249 171 Q C 1.243 177.165 176.000 -0.130 0.000 0.957 171 Q CA 0.369 56.103 55.803 -0.115 0.000 0.882 171 Q CB 0.879 29.555 28.738 -0.103 0.000 1.235 171 Q HN 0.810 nan 8.270 nan 0.000 0.439 172 S N -0.138 115.508 115.700 -0.090 0.000 2.528 172 S HA -0.161 4.309 4.470 0.000 0.000 0.244 172 S C 1.552 176.091 174.600 -0.101 0.000 0.982 172 S CA 1.154 59.303 58.200 -0.085 0.000 0.953 172 S CB -0.252 62.912 63.200 -0.060 0.000 0.754 172 S HN 0.664 nan 8.310 nan 0.000 0.529 173 S N 0.170 115.802 115.700 -0.114 0.000 2.603 173 S HA 0.450 4.920 4.470 0.000 0.000 0.220 173 S C 1.606 176.100 174.600 -0.176 0.000 0.967 173 S CA 0.323 58.451 58.200 -0.120 0.000 0.920 173 S CB -0.602 62.540 63.200 -0.097 0.000 0.773 173 S HN 1.333 nan 8.310 nan 0.000 0.529 174 G N 0.602 109.271 108.800 -0.220 0.000 2.179 174 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 174 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 174 G C -0.053 174.592 174.900 -0.425 0.000 0.977 174 G CA 0.504 45.416 45.100 -0.314 0.000 0.641 174 G HN 0.552 nan 8.290 nan 0.000 0.533 175 L N -1.005 120.015 121.223 -0.339 0.000 2.331 175 L HA 0.747 5.088 4.340 0.000 0.000 0.268 175 L C 0.445 177.059 176.870 -0.427 0.000 1.015 175 L CA -1.602 53.056 54.840 -0.303 0.000 0.807 175 L CB 0.841 42.814 42.059 -0.144 0.000 1.293 175 L HN 0.004 nan 8.230 nan 0.000 0.451 176 Y N -0.310 119.817 120.300 -0.289 0.000 2.403 176 Y HA 0.470 5.021 4.550 0.000 0.000 0.323 176 Y C 0.409 176.005 175.900 -0.507 0.000 1.226 176 Y CA -0.125 57.691 58.100 -0.473 0.000 1.235 176 Y CB 1.903 39.910 38.460 -0.754 0.000 1.248 176 Y HN 0.403 nan 8.280 nan 0.000 0.489 177 S N 2.670 118.352 115.700 -0.031 0.000 2.546 177 S HA 0.787 5.257 4.470 0.000 0.000 0.274 177 S C -1.850 172.869 174.600 0.199 0.000 1.121 177 S CA -0.711 57.541 58.200 0.086 0.000 0.887 177 S CB 0.866 64.103 63.200 0.063 0.000 1.094 177 S HN 0.654 nan 8.310 nan 0.000 0.474 178 L N 2.309 123.692 121.223 0.267 0.000 2.545 178 L HA 0.682 5.022 4.340 0.000 0.000 0.258 178 L C -1.532 175.481 176.870 0.238 0.000 0.942 178 L CA -0.278 54.723 54.840 0.268 0.000 0.855 178 L CB 2.077 44.340 42.059 0.341 0.000 1.374 178 L HN 0.686 nan 8.230 nan 0.000 0.411 179 S N 1.851 117.697 115.700 0.244 0.000 2.482 179 S HA 0.556 5.026 4.470 0.000 0.000 0.303 179 S C -0.773 174.086 174.600 0.432 0.000 1.091 179 S CA -0.493 57.864 58.200 0.260 0.000 1.057 179 S CB 1.766 65.046 63.200 0.133 0.000 1.031 179 S HN 0.552 nan 8.310 nan 0.000 0.485 180 S N 2.564 118.502 115.700 0.395 0.000 2.669 180 S HA 0.594 5.064 4.470 0.000 0.000 0.315 180 S C -0.388 174.533 174.600 0.535 0.000 1.106 180 S CA -0.653 57.822 58.200 0.460 0.000 1.107 180 S CB -0.088 63.343 63.200 0.385 0.000 0.990 180 S HN 0.684 nan 8.310 nan 0.000 0.471 181 V N 2.887 123.032 119.914 0.386 0.000 2.850 181 V HA 0.996 5.116 4.120 0.000 0.000 0.315 181 V C -0.404 175.608 176.094 -0.137 0.000 1.064 181 V CA -0.664 61.737 62.300 0.168 0.000 0.979 181 V CB 1.597 33.553 31.823 0.221 0.000 1.039 181 V HN 0.679 nan 8.190 nan 0.000 0.452 182 V N 2.807 122.475 119.914 -0.410 0.000 2.789 182 V HA 0.629 4.749 4.120 0.000 0.000 0.300 182 V C -0.151 175.635 176.094 -0.514 0.000 1.184 182 V CA 0.464 62.406 62.300 -0.598 0.000 0.930 182 V CB 2.413 33.596 31.823 -1.068 0.000 1.041 182 V HN 1.401 nan 8.190 nan 0.000 0.430 183 T N 4.495 118.822 114.554 -0.377 0.000 2.882 183 T HA 0.845 5.195 4.350 0.000 0.000 0.287 183 T C -0.201 174.329 174.700 -0.284 0.000 0.992 183 T CA -0.187 61.746 62.100 -0.278 0.000 1.076 183 T CB 1.527 70.287 68.868 -0.181 0.000 0.961 183 T HN 1.576 nan 8.240 nan 0.000 0.490 184 V N -1.574 118.205 119.914 -0.225 0.000 3.202 184 V HA 0.742 4.862 4.120 0.000 0.000 0.306 184 V C -3.291 172.777 176.094 -0.044 0.000 1.283 184 V CA -3.336 58.876 62.300 -0.146 0.000 1.065 184 V CB 1.343 33.048 31.823 -0.196 0.000 1.079 184 V HN 0.578 nan 8.190 nan 0.000 0.448 185 P HA 0.255 nan 4.420 nan 0.000 0.268 185 P C 0.812 178.135 177.300 0.039 0.000 1.204 185 P CA 0.454 63.566 63.100 0.021 0.000 0.768 185 P CB 0.925 32.643 31.700 0.029 0.000 0.842 186 S N 1.364 117.077 115.700 0.022 0.000 2.387 186 S HA -0.173 4.297 4.470 0.000 0.000 0.230 186 S C 1.810 176.433 174.600 0.037 0.000 1.035 186 S CA 1.973 60.190 58.200 0.028 0.000 1.014 186 S CB -0.654 62.556 63.200 0.016 0.000 0.836 186 S HN 0.526 nan 8.310 nan 0.000 0.466 187 S N 2.093 117.810 115.700 0.029 0.000 2.351 187 S HA -0.174 4.296 4.470 0.000 0.000 0.220 187 S C 2.392 177.010 174.600 0.030 0.000 1.035 187 S CA 1.404 59.618 58.200 0.023 0.000 1.031 187 S CB -0.904 62.306 63.200 0.016 0.000 0.928 187 S HN 0.787 nan 8.310 nan 0.000 0.433 188 S N 3.447 119.176 115.700 0.049 0.000 2.393 188 S HA -0.248 4.222 4.470 0.000 0.000 0.235 188 S C 1.847 176.464 174.600 0.029 0.000 1.061 188 S CA 1.789 60.025 58.200 0.059 0.000 1.129 188 S CB -1.387 61.916 63.200 0.170 0.000 1.011 188 S HN 0.468 nan 8.310 nan 0.000 0.436 189 L N 1.654 122.953 121.223 0.128 0.000 2.085 189 L HA -0.185 4.155 4.340 0.000 0.000 0.218 189 L C 2.971 179.846 176.870 0.008 0.000 1.080 189 L CA 1.613 56.525 54.840 0.121 0.000 0.776 189 L CB -1.527 40.613 42.059 0.135 0.000 0.891 189 L HN 0.628 nan 8.230 nan 0.000 0.437 190 G N -2.091 106.710 108.800 0.002 0.000 2.509 190 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 190 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 190 G C 1.380 176.256 174.900 -0.041 0.000 1.124 190 G CA 1.234 46.326 45.100 -0.013 0.000 0.776 190 G HN 0.383 nan 8.290 nan 0.000 0.547 191 T N -1.163 113.346 114.554 -0.075 0.000 2.969 191 T HA 0.207 4.557 4.350 0.000 0.000 0.258 191 T C 0.514 175.120 174.700 -0.155 0.000 0.962 191 T CA -0.283 61.764 62.100 -0.088 0.000 0.903 191 T CB 0.641 69.471 68.868 -0.063 0.000 1.177 191 T HN 0.102 nan 8.240 nan 0.000 0.511 192 Q N 2.646 122.282 119.800 -0.273 0.000 2.279 192 Q HA 0.345 4.685 4.340 0.000 0.000 0.256 192 Q C 0.014 175.668 176.000 -0.577 0.000 0.937 192 Q CA 0.137 55.625 55.803 -0.525 0.000 0.933 192 Q CB 1.138 29.304 28.738 -0.953 0.000 1.189 192 Q HN 0.141 nan 8.270 nan 0.000 0.417 193 T N 4.597 118.930 114.554 -0.369 0.000 2.992 193 T HA 0.216 4.566 4.350 0.000 0.000 0.299 193 T C -0.946 173.713 174.700 -0.068 0.000 1.027 193 T CA -0.252 61.748 62.100 -0.167 0.000 1.001 193 T CB -0.329 68.505 68.868 -0.057 0.000 1.005 193 T HN 0.311 nan 8.240 nan 0.000 0.599 194 Y N 5.734 126.098 120.300 0.107 0.000 2.595 194 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 194 Y C 0.432 176.506 175.900 0.291 0.000 1.025 194 Y CA -1.620 56.594 58.100 0.191 0.000 1.295 194 Y CB -0.072 38.469 38.460 0.136 0.000 1.147 194 Y HN 0.541 nan 8.280 nan 0.000 0.515 195 I N 3.474 124.324 120.570 0.466 0.000 2.465 195 I HA 0.329 4.499 4.170 0.000 0.000 0.291 195 I C -0.485 175.656 176.117 0.040 0.000 1.014 195 I CA -1.001 60.440 61.300 0.236 0.000 1.093 195 I CB 1.435 39.496 38.000 0.102 0.000 1.267 195 I HN 0.507 nan 8.210 nan 0.000 0.431 196 c N 3.982 122.313 118.600 -0.448 0.000 2.285 196 c HA 0.487 5.057 4.570 0.000 0.000 0.335 196 c C -0.074 173.700 174.090 -0.527 0.000 1.267 196 c CA -0.896 54.779 56.329 -1.090 0.000 1.762 196 c CB -0.248 41.218 42.510 -1.740 0.000 2.365 196 c HN 0.661 nan 8.230 nan 0.000 0.527 197 N N 3.606 122.056 118.700 -0.416 0.000 2.469 197 N HA 0.302 5.042 4.740 0.000 0.000 0.239 197 N C -0.361 175.012 175.510 -0.228 0.000 1.053 197 N CA -0.070 52.839 53.050 -0.235 0.000 0.937 197 N CB 1.532 39.933 38.487 -0.143 0.000 1.163 197 N HN 0.658 nan 8.380 nan 0.000 0.509 198 V N 2.392 122.183 119.914 -0.204 0.000 2.567 198 V HA 0.342 4.462 4.120 0.000 0.000 0.289 198 V C 0.481 176.499 176.094 -0.125 0.000 1.049 198 V CA -0.651 61.544 62.300 -0.175 0.000 0.969 198 V CB 1.477 33.194 31.823 -0.177 0.000 0.995 198 V HN 0.623 nan 8.190 nan 0.000 0.471 199 N N 2.129 120.760 118.700 -0.113 0.000 2.425 199 N HA 0.246 4.986 4.740 0.000 0.000 0.289 199 N C -1.596 173.879 175.510 -0.059 0.000 1.074 199 N CA -0.410 52.594 53.050 -0.076 0.000 0.905 199 N CB 1.740 40.184 38.487 -0.072 0.000 1.586 199 N HN 0.899 nan 8.380 nan 0.000 0.490 200 H N 3.453 122.439 119.070 -0.140 0.000 2.607 200 H HA 0.127 4.683 4.556 0.000 0.000 0.248 200 H C 0.466 175.747 175.328 -0.078 0.000 1.355 200 H CA -0.281 55.681 56.048 -0.144 0.000 1.524 200 H CB 1.028 30.681 29.762 -0.181 0.000 1.563 200 H HN 0.549 nan 8.280 nan 0.000 0.509 201 K N 3.635 123.912 120.400 -0.204 0.000 2.059 201 K HA -0.052 4.268 4.320 0.000 0.000 0.212 201 K C -1.186 175.321 176.600 -0.155 0.000 1.050 201 K CA 1.299 57.503 56.287 -0.139 0.000 0.927 201 K CB -0.928 31.499 32.500 -0.121 0.000 0.714 201 K HN 0.393 nan 8.250 nan 0.000 0.447 202 P HA -0.086 nan 4.420 nan 0.000 0.231 202 P C 0.153 177.485 177.300 0.053 0.000 1.154 202 P CA 1.324 64.299 63.100 -0.207 0.000 0.762 202 P CB -0.001 31.477 31.700 -0.370 0.000 0.790 203 S N -1.477 114.326 115.700 0.172 0.000 2.661 203 S HA 0.058 4.528 4.470 0.000 0.000 0.275 203 S C 0.943 175.623 174.600 0.133 0.000 1.075 203 S CA 0.486 58.838 58.200 0.255 0.000 1.251 203 S CB -1.107 62.346 63.200 0.420 0.000 1.167 203 S HN 0.312 nan 8.310 nan 0.000 0.648 204 N N -0.620 118.133 118.700 0.088 0.000 2.980 204 N HA -0.188 4.552 4.740 0.000 0.000 0.213 204 N C -0.657 174.874 175.510 0.034 0.000 0.892 204 N CA 1.023 54.097 53.050 0.040 0.000 1.025 204 N CB -2.614 35.892 38.487 0.031 0.000 1.030 204 N HN 0.321 nan 8.380 nan 0.000 0.585 205 T N 1.683 116.275 114.554 0.063 0.000 2.871 205 T HA 0.099 4.449 4.350 0.000 0.000 0.296 205 T C 0.182 174.879 174.700 -0.005 0.000 0.998 205 T CA 0.295 62.409 62.100 0.024 0.000 1.162 205 T CB 1.190 70.067 68.868 0.015 0.000 0.947 205 T HN 0.165 nan 8.240 nan 0.000 0.536 206 K N 3.627 124.010 120.400 -0.028 0.000 2.895 206 K HA 0.316 4.636 4.320 0.000 0.000 0.191 206 K C -1.041 175.524 176.600 -0.059 0.000 1.117 206 K CA -0.301 55.959 56.287 -0.045 0.000 0.988 206 K CB 1.244 33.723 32.500 -0.034 0.000 1.181 206 K HN 0.397 nan 8.250 nan 0.000 0.598 207 V N 1.423 121.289 119.914 -0.081 0.000 2.567 207 V HA 0.330 4.450 4.120 0.000 0.000 0.289 207 V C 0.089 176.119 176.094 -0.106 0.000 1.049 207 V CA -0.488 61.756 62.300 -0.093 0.000 0.969 207 V CB 1.569 33.322 31.823 -0.117 0.000 0.995 207 V HN 0.384 nan 8.190 nan 0.000 0.471 208 D N 3.258 123.605 120.400 -0.089 0.000 2.469 208 D HA 0.388 5.028 4.640 0.000 0.000 0.251 208 D C -0.583 175.673 176.300 -0.073 0.000 1.173 208 D CA -0.554 53.393 54.000 -0.087 0.000 0.882 208 D CB 2.037 42.803 40.800 -0.056 0.000 1.129 208 D HN 0.323 nan 8.370 nan 0.000 0.549 209 K N 1.462 121.806 120.400 -0.093 0.000 2.274 209 K HA 0.472 4.792 4.320 0.000 0.000 0.262 209 K C 0.107 176.712 176.600 0.008 0.000 0.961 209 K CA -0.527 55.731 56.287 -0.049 0.000 0.833 209 K CB 1.159 33.620 32.500 -0.066 0.000 1.102 209 K HN 0.328 nan 8.250 nan 0.000 0.436 210 K N 1.132 121.559 120.400 0.045 0.000 2.185 210 K HA 0.394 4.714 4.320 0.000 0.000 0.271 210 K C 0.133 176.812 176.600 0.131 0.000 1.013 210 K CA -0.336 56.009 56.287 0.097 0.000 0.943 210 K CB 0.807 33.349 32.500 0.071 0.000 0.998 210 K HN 0.434 nan 8.250 nan 0.000 0.468 211 V N 1.967 122.001 119.914 0.200 0.000 3.047 211 V HA 0.101 4.222 4.120 0.000 0.000 0.374 211 V C -0.197 176.014 176.094 0.195 0.000 1.399 211 V CA -0.523 61.901 62.300 0.206 0.000 1.251 211 V CB -0.606 31.388 31.823 0.285 0.000 1.228 211 V HN 0.933 nan 8.190 nan 0.000 0.589 212 E N 0.812 121.109 120.200 0.161 0.000 2.569 212 E HA 0.252 4.602 4.350 0.000 0.000 0.258 212 E C -2.010 174.655 176.600 0.108 0.000 1.390 212 E CA -1.259 55.224 56.400 0.138 0.000 1.049 212 E CB -1.309 28.442 29.700 0.085 0.000 1.009 212 E HN 0.163 nan 8.360 nan 0.000 0.580 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.141 63.100 0.068 0.000 0.800 213 P CB 0.000 31.731 31.700 0.052 0.000 0.726