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 2fww_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 17 V N 3.938 123.862 119.914 0.016 0.000 2.472 17 V HA 0.706 4.825 4.120 -0.000 0.000 0.290 17 V C 1.202 177.302 176.094 0.010 0.000 1.037 17 V CA 0.382 62.692 62.300 0.017 0.000 0.908 17 V CB 1.364 33.194 31.823 0.011 0.000 0.985 17 V HN 1.125 nan 8.190 nan 0.000 0.454 18 G N 3.292 112.101 108.800 0.015 0.000 2.179 18 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.257 18 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.257 18 G C 0.467 175.380 174.900 0.021 0.000 1.010 18 G CA 0.334 45.441 45.100 0.012 0.000 0.736 18 G HN 1.327 nan 8.290 nan 0.000 0.513 19 G N -1.625 107.196 108.800 0.036 0.000 2.702 19 G HA2 0.716 4.676 3.960 -0.000 0.000 0.254 19 G HA3 0.716 4.676 3.960 -0.000 0.000 0.254 19 G C -0.415 174.535 174.900 0.083 0.000 1.380 19 G CA -0.028 45.110 45.100 0.065 0.000 1.042 19 G HN 0.588 nan 8.290 nan 0.000 0.557 20 Q N -1.372 118.496 119.800 0.113 0.000 2.462 20 Q HA 0.356 4.696 4.340 -0.000 0.000 0.285 20 Q C -0.980 175.075 176.000 0.093 0.000 1.035 20 Q CA -0.664 55.202 55.803 0.104 0.000 0.799 20 Q CB 2.397 31.212 28.738 0.129 0.000 1.452 20 Q HN 0.633 nan 8.270 nan 0.000 0.404 21 E N 0.811 121.053 120.200 0.069 0.000 2.415 21 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 21 E C -0.956 175.671 176.600 0.045 0.000 0.995 21 E CA -0.033 56.395 56.400 0.047 0.000 0.915 21 E CB 0.602 30.331 29.700 0.048 0.000 0.951 21 E HN 0.602 nan 8.360 nan 0.000 0.449 22 A N 5.788 128.630 122.820 0.037 0.000 2.425 22 A HA 0.313 4.633 4.320 -0.000 0.000 0.249 22 A C -2.242 175.303 177.584 -0.065 0.000 1.084 22 A CA -1.224 50.842 52.037 0.049 0.000 0.781 22 A CB 0.179 19.285 19.000 0.177 0.000 1.019 22 A HN 0.530 nan 8.150 nan 0.000 0.490 23 P HA 0.159 nan 4.420 nan 0.000 0.272 23 P C 0.443 177.637 177.300 -0.176 0.000 1.240 23 P CA -0.266 62.739 63.100 -0.157 0.000 0.791 23 P CB 0.465 32.036 31.700 -0.214 0.000 0.978 24 R N 0.438 120.874 120.500 -0.106 0.000 2.235 24 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 24 R C 1.557 177.840 176.300 -0.028 0.000 1.059 24 R CA 1.480 57.558 56.100 -0.037 0.000 0.997 24 R CB -0.490 29.809 30.300 -0.002 0.000 0.884 24 R HN 0.542 nan 8.270 nan 0.000 0.462 25 S N -0.242 115.368 115.700 -0.150 0.000 2.535 25 S HA 0.142 4.612 4.470 -0.000 0.000 0.214 25 S C 0.518 174.864 174.600 -0.423 0.000 0.980 25 S CA -0.268 57.827 58.200 -0.176 0.000 0.907 25 S CB 0.338 63.453 63.200 -0.141 0.000 0.790 25 S HN 0.045 nan 8.310 nan 0.000 0.510 26 K N 0.688 120.682 120.400 -0.676 0.000 2.098 26 K HA 0.325 4.644 4.320 -0.000 0.000 0.258 26 K C -0.962 174.883 176.600 -1.259 0.000 0.973 26 K CA -0.734 54.776 56.287 -1.293 0.000 0.898 26 K CB 0.599 31.908 32.500 -1.984 0.000 1.057 26 K HN 0.479 nan 8.250 nan 0.000 0.447 27 W N 0.010 120.696 121.300 -1.023 0.000 5.432 27 W HA -0.095 4.565 4.660 -0.000 0.000 0.413 27 W C -2.049 173.643 176.519 -1.377 0.000 1.618 27 W CA -0.923 55.582 57.345 -1.400 0.000 0.942 27 W CB -1.668 27.300 29.460 -0.820 0.000 2.830 27 W HN 0.551 nan 8.180 nan 0.000 1.362 28 P HA -0.164 nan 4.420 nan 0.000 0.226 28 P C 1.300 178.246 177.300 -0.591 0.000 1.153 28 P CA 2.130 64.727 63.100 -0.839 0.000 0.777 28 P CB -0.164 31.099 31.700 -0.728 0.000 0.794 29 W N -1.185 119.991 121.300 -0.208 0.000 2.942 29 W HA 0.303 4.963 4.660 -0.000 0.000 0.263 29 W C 0.530 177.012 176.519 -0.062 0.000 1.296 29 W CA -0.321 56.947 57.345 -0.127 0.000 1.504 29 W CB -1.631 27.760 29.460 -0.114 0.000 1.096 29 W HN -0.195 nan 8.180 nan 0.000 0.639 30 Q N 2.937 122.666 119.800 -0.117 0.000 2.269 30 Q HA 0.234 4.574 4.340 -0.000 0.000 0.300 30 Q C -0.206 175.852 176.000 0.096 0.000 1.070 30 Q CA 0.359 56.156 55.803 -0.010 0.000 0.957 30 Q CB 0.737 29.338 28.738 -0.229 0.000 1.131 30 Q HN 0.291 nan 8.270 nan 0.000 0.377 31 V N 0.809 120.827 119.914 0.175 0.000 3.001 31 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 31 V C -0.731 175.555 176.094 0.321 0.000 1.099 31 V CA -0.667 61.761 62.300 0.213 0.000 0.989 31 V CB 2.190 34.083 31.823 0.116 0.000 1.040 31 V HN 0.696 nan 8.190 nan 0.000 0.434 32 S N 2.824 118.658 115.700 0.223 0.000 2.472 32 S HA 0.750 5.220 4.470 -0.000 0.000 0.303 32 S C -0.738 173.849 174.600 -0.022 0.000 1.099 32 S CA -0.754 57.545 58.200 0.165 0.000 1.077 32 S CB 0.875 63.958 63.200 -0.196 0.000 1.031 32 S HN 0.806 nan 8.310 nan 0.000 0.487 33 L N 5.116 126.216 121.223 -0.206 0.000 2.289 33 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 33 L C 0.129 176.850 176.870 -0.248 0.000 1.049 33 L CA -0.908 53.702 54.840 -0.384 0.000 0.804 33 L CB 0.919 42.431 42.059 -0.911 0.000 1.195 33 L HN 0.502 nan 8.230 nan 0.000 0.428 34 R N 2.671 123.295 120.500 0.207 0.000 2.445 34 R HA 0.568 4.908 4.340 -0.000 0.000 0.308 34 R C -0.828 175.949 176.300 0.795 0.000 0.961 34 R CA -0.753 55.659 56.100 0.520 0.000 0.862 34 R CB 2.373 32.956 30.300 0.471 0.000 1.144 34 R HN 0.362 nan 8.270 nan 0.000 0.447 35 V N 2.596 122.855 119.914 0.574 0.000 2.581 35 V HA 0.273 4.392 4.120 -0.000 0.000 0.303 35 V C -0.676 175.368 176.094 -0.083 0.000 1.041 35 V CA -0.828 61.562 62.300 0.151 0.000 0.907 35 V CB 1.570 33.183 31.823 -0.350 0.000 0.994 35 V HN 0.823 nan 8.190 nan 0.000 0.442 36 H N 6.106 124.884 119.070 -0.486 0.000 2.878 36 H HA 0.355 4.911 4.556 -0.000 0.000 0.290 36 H C -0.151 174.807 175.328 -0.617 0.000 1.065 36 H CA 0.103 55.540 56.048 -1.019 0.000 1.477 36 H CB 0.021 29.126 29.762 -1.096 0.000 1.484 36 H HN 0.725 nan 8.280 nan 0.000 0.504 37 Y N 1.793 121.926 120.300 -0.278 0.000 3.133 37 Y HA -0.203 4.347 4.550 -0.000 0.000 0.351 37 Y C -0.333 175.456 175.900 -0.185 0.000 1.271 37 Y CA -0.735 57.256 58.100 -0.180 0.000 1.471 37 Y CB 0.067 38.457 38.460 -0.117 0.000 1.282 37 Y HN 0.628 nan 8.280 nan 0.000 0.656 38 W N 4.345 125.747 121.300 0.169 0.000 2.598 38 W HA 0.243 4.903 4.660 -0.000 0.000 0.396 38 W C 0.263 176.917 176.519 0.224 0.000 1.142 38 W CA -0.344 57.087 57.345 0.143 0.000 1.568 38 W CB 0.068 29.651 29.460 0.204 0.000 1.637 38 W HN 0.486 nan 8.180 nan 0.000 0.417 39 M N 3.254 122.886 119.600 0.053 0.000 2.216 39 M HA 0.176 4.656 4.480 -0.000 0.000 0.356 39 M C 0.345 176.875 176.300 0.382 0.000 1.205 39 M CA -0.622 54.776 55.300 0.164 0.000 1.122 39 M CB 0.571 32.964 32.600 -0.345 0.000 1.571 39 M HN 0.407 nan 8.290 nan 0.000 0.464 40 H N 4.283 123.553 119.070 0.334 0.000 2.815 40 H HA 0.180 4.736 4.556 -0.000 0.000 0.350 40 H C -0.418 175.057 175.328 0.246 0.000 1.080 40 H CA 0.854 56.980 56.048 0.131 0.000 1.433 40 H CB 0.410 30.102 29.762 -0.117 0.000 1.432 40 H HN 0.620 nan 8.280 nan 0.000 0.592 41 F N 0.354 119.948 119.950 -0.593 0.000 2.964 41 F HA 0.426 4.953 4.527 -0.000 0.000 0.371 41 F C -0.753 174.821 175.800 -0.376 0.000 1.026 41 F CA -0.734 57.062 58.000 -0.340 0.000 1.106 41 F CB -0.041 38.874 39.000 -0.141 0.000 1.135 41 F HN 0.522 nan 8.300 nan 0.000 0.557 42 c N 0.552 118.484 118.600 -1.113 0.000 3.303 42 c HA 0.728 5.298 4.570 -0.000 0.000 0.340 42 c C 0.591 174.444 174.090 -0.395 0.000 1.274 42 c CA -0.506 55.458 56.329 -0.607 0.000 1.234 42 c CB 1.124 43.305 42.510 -0.549 0.000 1.532 42 c HN 0.751 nan 8.230 nan 0.000 0.483 43 G N 0.024 108.796 108.800 -0.047 0.000 2.642 43 G HA2 0.859 4.819 3.960 -0.000 0.000 0.291 43 G HA3 0.859 4.819 3.960 -0.000 0.000 0.291 43 G C -0.172 174.729 174.900 0.002 0.000 1.345 43 G CA 0.188 45.359 45.100 0.118 0.000 1.043 43 G HN 1.523 nan 8.290 nan 0.000 0.528 44 G N -1.717 107.117 108.800 0.057 0.000 2.488 44 G HA2 0.631 4.591 3.960 -0.000 0.000 0.301 44 G HA3 0.631 4.591 3.960 -0.000 0.000 0.301 44 G C -1.016 173.941 174.900 0.096 0.000 1.339 44 G CA 0.370 45.497 45.100 0.044 0.000 0.803 44 G HN 1.549 nan 8.290 nan 0.000 0.482 45 S N -1.188 114.577 115.700 0.108 0.000 2.541 45 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 45 S C -1.164 173.534 174.600 0.164 0.000 1.112 45 S CA -0.680 57.617 58.200 0.161 0.000 0.925 45 S CB 1.951 65.212 63.200 0.102 0.000 1.067 45 S HN 1.302 nan 8.310 nan 0.000 0.479 46 L N 3.777 125.127 121.223 0.212 0.000 2.295 46 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 46 L C 0.579 177.564 176.870 0.193 0.000 1.079 46 L CA -0.297 54.661 54.840 0.196 0.000 0.830 46 L CB 0.026 42.194 42.059 0.181 0.000 1.200 46 L HN 0.848 nan 8.230 nan 0.000 0.438 47 I N 0.918 121.612 120.570 0.208 0.000 3.968 47 I HA 0.384 4.554 4.170 -0.000 0.000 0.328 47 I C -0.016 176.274 176.117 0.288 0.000 1.290 47 I CA -0.265 61.149 61.300 0.191 0.000 1.163 47 I CB -0.106 37.991 38.000 0.162 0.000 1.024 47 I HN 0.677 nan 8.210 nan 0.000 0.413 48 H N -0.137 119.062 119.070 0.216 0.000 3.068 48 H HA 0.333 4.888 4.556 -0.000 0.000 0.342 48 H C -2.612 172.848 175.328 0.221 0.000 1.284 48 H CA -0.953 55.238 56.048 0.238 0.000 1.181 48 H CB 1.878 31.840 29.762 0.334 0.000 1.898 48 H HN -0.365 nan 8.280 nan 0.000 0.540 49 P HA -0.160 nan 4.420 nan 0.000 0.218 49 P C 0.471 177.833 177.300 0.104 0.000 1.146 49 P CA 1.529 64.606 63.100 -0.039 0.000 0.820 49 P CB 0.280 31.886 31.700 -0.156 0.000 0.778 50 Q N -3.212 116.778 119.800 0.317 0.000 2.139 50 Q HA 0.124 4.464 4.340 -0.000 0.000 0.219 50 Q C -0.973 174.884 176.000 -0.238 0.000 0.805 50 Q CA -0.235 55.594 55.803 0.044 0.000 1.024 50 Q CB 0.438 29.173 28.738 -0.006 0.000 1.163 50 Q HN 0.123 nan 8.270 nan 0.000 0.485 51 W N 0.010 121.426 121.300 0.194 0.000 2.739 51 W HA 0.537 5.197 4.660 -0.000 0.000 0.331 51 W C -0.955 175.623 176.519 0.098 0.000 1.049 51 W CA -0.681 56.732 57.345 0.114 0.000 1.234 51 W CB 1.545 31.055 29.460 0.083 0.000 1.404 51 W HN -0.308 nan 8.180 nan 0.000 0.477 52 V N 4.863 124.940 119.914 0.272 0.000 2.417 52 V HA 0.398 4.517 4.120 -0.000 0.000 0.291 52 V C -0.584 175.626 176.094 0.194 0.000 1.024 52 V CA -1.010 61.401 62.300 0.185 0.000 0.861 52 V CB 1.299 33.178 31.823 0.093 0.000 0.985 52 V HN 0.384 nan 8.190 nan 0.000 0.436 53 L N 4.989 126.306 121.223 0.157 0.000 2.307 53 L HA 0.859 5.199 4.340 -0.000 0.000 0.282 53 L C -0.020 176.894 176.870 0.075 0.000 1.051 53 L CA 1.070 55.988 54.840 0.130 0.000 0.804 53 L CB 1.698 43.826 42.059 0.115 0.000 1.197 53 L HN 0.857 nan 8.230 nan 0.000 0.431 54 T N 2.949 117.530 114.554 0.045 0.000 2.718 54 T HA 0.724 5.074 4.350 -0.000 0.000 0.306 54 T C -1.418 173.227 174.700 -0.092 0.000 1.485 54 T CA -0.095 61.989 62.100 -0.028 0.000 0.997 54 T CB 0.983 69.818 68.868 -0.055 0.000 1.504 54 T HN 0.905 nan 8.240 nan 0.000 0.497 55 A N 1.124 123.832 122.820 -0.187 0.000 2.401 55 A HA 0.679 4.999 4.320 -0.000 0.000 0.259 55 A C 1.615 178.936 177.584 -0.438 0.000 1.103 55 A CA 0.393 52.245 52.037 -0.309 0.000 0.789 55 A CB 0.025 18.786 19.000 -0.399 0.000 1.035 55 A HN 1.296 nan 8.150 nan 0.000 0.491 56 A N 1.736 124.212 122.820 -0.572 0.000 1.917 56 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 56 A C 1.864 178.987 177.584 -0.768 0.000 1.182 56 A CA 1.965 53.522 52.037 -0.799 0.000 0.633 56 A CB -1.170 16.948 19.000 -1.470 0.000 0.819 56 A HN 1.152 nan 8.150 nan 0.000 0.448 57 H N -1.666 116.966 119.070 -0.729 0.000 2.518 57 H HA -0.113 4.443 4.556 -0.000 0.000 0.289 57 H C 1.829 177.133 175.328 -0.041 0.000 1.051 57 H CA 1.395 57.331 56.048 -0.187 0.000 1.280 57 H CB -0.695 29.087 29.762 0.033 0.000 1.380 57 H HN 0.440 nan 8.280 nan 0.000 0.566 58 c N 1.369 119.724 118.600 -0.408 0.000 2.446 58 c HA 0.119 4.689 4.570 -0.000 0.000 0.279 58 c C 1.476 175.639 174.090 0.122 0.000 1.366 58 c CA 0.402 56.672 56.329 -0.099 0.000 1.763 58 c CB -0.521 41.879 42.510 -0.183 0.000 1.929 58 c HN 0.556 nan 8.230 nan 0.000 0.509 59 V N -2.657 117.267 119.914 0.016 0.000 3.141 59 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 59 V C -0.538 175.580 176.094 0.041 0.000 1.157 59 V CA -0.955 61.381 62.300 0.059 0.000 1.041 59 V CB 0.859 32.726 31.823 0.073 0.000 1.071 59 V HN 0.087 nan 8.190 nan 0.000 0.441 60 D N 0.599 121.009 120.400 0.017 0.000 2.752 60 D HA -0.073 4.567 4.640 -0.000 0.000 0.225 60 D C 1.192 177.517 176.300 0.042 0.000 1.104 60 D CA 0.764 54.779 54.000 0.025 0.000 0.832 60 D CB 0.770 41.580 40.800 0.017 0.000 1.161 60 D HN 0.671 nan 8.370 nan 0.000 0.505 61 L N 4.055 125.302 121.223 0.040 0.000 2.042 61 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 61 L C 2.586 179.496 176.870 0.067 0.000 1.076 61 L CA 1.510 56.377 54.840 0.046 0.000 0.749 61 L CB -0.431 41.642 42.059 0.023 0.000 0.893 61 L HN 0.566 nan 8.230 nan 0.000 0.432 62 A N -0.020 122.835 122.820 0.057 0.000 1.958 62 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 62 A C 2.259 179.942 177.584 0.166 0.000 1.178 62 A CA 1.942 54.023 52.037 0.073 0.000 0.642 62 A CB -0.615 18.403 19.000 0.030 0.000 0.816 62 A HN 0.457 nan 8.150 nan 0.000 0.453 63 A N -2.061 120.850 122.820 0.152 0.000 2.238 63 A HA 0.486 4.806 4.320 -0.000 0.000 0.208 63 A C 0.554 178.396 177.584 0.429 0.000 1.177 63 A CA 0.207 52.373 52.037 0.216 0.000 0.804 63 A CB -0.326 18.716 19.000 0.070 0.000 0.823 63 A HN 0.542 nan 8.150 nan 0.000 0.482 64 L N -0.057 121.382 121.223 0.360 0.000 2.334 64 L HA 0.731 5.071 4.340 -0.000 0.000 0.273 64 L C -0.588 176.367 176.870 0.143 0.000 1.013 64 L CA -0.446 54.596 54.840 0.336 0.000 0.816 64 L CB 1.407 43.589 42.059 0.204 0.000 1.278 64 L HN 0.149 nan 8.230 nan 0.000 0.431 65 R N 2.537 123.081 120.500 0.073 0.000 2.710 65 R HA 0.658 4.998 4.340 -0.000 0.000 0.270 65 R C -1.810 174.444 176.300 -0.078 0.000 1.021 65 R CA -0.740 55.243 56.100 -0.195 0.000 0.889 65 R CB 1.905 31.794 30.300 -0.684 0.000 1.243 65 R HN 0.484 nan 8.270 nan 0.000 0.464 66 V N 1.439 121.284 119.914 -0.115 0.000 2.769 66 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 66 V C -1.307 174.735 176.094 -0.087 0.000 1.061 66 V CA -0.473 61.784 62.300 -0.072 0.000 0.931 66 V CB 2.050 33.842 31.823 -0.050 0.000 1.010 66 V HN 0.766 nan 8.190 nan 0.000 0.433 67 Q N 4.883 124.646 119.800 -0.060 0.000 2.310 67 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 67 Q C -1.396 174.597 176.000 -0.011 0.000 1.025 67 Q CA -0.487 55.278 55.803 -0.064 0.000 0.772 67 Q CB 1.618 30.289 28.738 -0.112 0.000 1.253 67 Q HN 0.702 nan 8.270 nan 0.000 0.450 68 L N 1.861 123.084 121.223 0.001 0.000 2.464 68 L HA 0.395 4.735 4.340 -0.000 0.000 0.224 68 L C 0.681 177.588 176.870 0.062 0.000 1.219 68 L CA 0.021 54.880 54.840 0.032 0.000 0.831 68 L CB -0.157 41.910 42.059 0.013 0.000 1.284 68 L HN 0.792 nan 8.230 nan 0.000 0.522 69 R N 1.013 121.537 120.500 0.040 0.000 2.486 69 R HA -0.076 4.264 4.340 -0.000 0.000 0.304 69 R C -0.493 175.873 176.300 0.109 0.000 0.913 69 R CA 0.676 56.808 56.100 0.053 0.000 1.124 69 R CB -0.042 30.160 30.300 -0.164 0.000 0.891 69 R HN 0.547 nan 8.270 nan 0.000 0.410 70 E N 2.713 123.056 120.200 0.239 0.000 2.246 70 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 70 E C -0.212 176.555 176.600 0.279 0.000 0.880 70 E CA -0.558 55.963 56.400 0.201 0.000 0.762 70 E CB 1.945 31.674 29.700 0.047 0.000 1.180 70 E HN 0.541 nan 8.360 nan 0.000 0.416 71 Q N 1.798 121.705 119.800 0.179 0.000 2.050 71 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 71 Q C -0.397 175.526 176.000 -0.128 0.000 0.980 71 Q CA 1.874 57.680 55.803 0.004 0.000 0.840 71 Q CB 0.103 28.810 28.738 -0.050 0.000 0.898 71 Q HN 0.495 nan 8.270 nan 0.000 0.424 72 H N -0.896 118.327 119.070 0.255 0.000 2.658 72 H HA 0.380 4.936 4.556 -0.000 0.000 0.337 72 H C -0.935 174.470 175.328 0.128 0.000 1.009 72 H CA -0.755 55.428 56.048 0.225 0.000 1.231 72 H CB 1.157 30.997 29.762 0.131 0.000 1.508 72 H HN 0.090 nan 8.280 nan 0.000 0.517 73 L N 3.650 124.878 121.223 0.008 0.000 2.543 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.285 73 L C 0.260 177.056 176.870 -0.124 0.000 1.236 73 L CA 0.638 55.173 54.840 -0.509 0.000 0.871 73 L CB 0.019 41.382 42.059 -1.159 0.000 1.121 73 L HN 0.947 nan 8.230 nan 0.000 0.501 74 Y N 0.299 120.571 120.300 -0.048 0.000 4.784 74 Y HA -0.366 4.184 4.550 -0.000 0.000 0.278 74 Y C 0.403 176.396 175.900 0.156 0.000 0.980 74 Y CA 0.959 59.084 58.100 0.042 0.000 1.845 74 Y CB -2.347 36.117 38.460 0.006 0.000 1.177 74 Y HN 0.540 nan 8.280 nan 0.000 0.460 80 D N 2.378 122.769 120.400 -0.014 0.000 2.586 80 D HA -0.041 4.599 4.640 -0.000 0.000 0.234 80 D C 0.196 176.478 176.300 -0.030 0.000 1.132 80 D CA 1.274 55.270 54.000 -0.005 0.000 0.860 80 D CB 0.477 41.312 40.800 0.058 0.000 1.159 80 D HN 0.051 nan 8.370 nan 0.000 0.490 81 Q N 2.354 122.125 119.800 -0.049 0.000 3.255 81 Q HA 0.226 4.566 4.340 -0.000 0.000 0.231 81 Q C -0.643 175.302 176.000 -0.092 0.000 0.935 81 Q CA -0.431 55.336 55.803 -0.060 0.000 0.714 81 Q CB 0.886 29.598 28.738 -0.044 0.000 1.345 81 Q HN 0.351 nan 8.270 nan 0.000 0.463 82 L N 2.752 123.890 121.223 -0.143 0.000 2.462 82 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 82 L C -0.137 176.605 176.870 -0.213 0.000 1.166 82 L CA 0.164 54.865 54.840 -0.231 0.000 0.880 82 L CB 0.136 41.936 42.059 -0.432 0.000 1.142 82 L HN 0.343 nan 8.230 nan 0.000 0.473 83 L N 6.213 127.325 121.223 -0.186 0.000 2.296 83 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 83 L C -1.989 174.780 176.870 -0.169 0.000 1.023 83 L CA -2.036 52.715 54.840 -0.148 0.000 0.812 83 L CB 1.476 43.474 42.059 -0.102 0.000 1.223 83 L HN 0.394 nan 8.230 nan 0.000 0.421 84 P HA 0.126 nan 4.420 nan 0.000 0.272 84 P C -0.764 176.472 177.300 -0.108 0.000 1.240 84 P CA -0.279 62.740 63.100 -0.136 0.000 0.791 84 P CB 1.580 33.217 31.700 -0.105 0.000 0.978 85 V N 1.224 121.087 119.914 -0.084 0.000 2.581 85 V HA 0.173 4.293 4.120 -0.000 0.000 0.303 85 V C 1.599 177.643 176.094 -0.082 0.000 1.041 85 V CA 0.093 62.341 62.300 -0.086 0.000 0.907 85 V CB 1.346 33.140 31.823 -0.048 0.000 0.994 85 V HN 0.745 nan 8.190 nan 0.000 0.442 86 S N 3.375 119.002 115.700 -0.121 0.000 2.492 86 S HA 0.266 4.736 4.470 -0.000 0.000 0.218 86 S C 0.646 175.198 174.600 -0.080 0.000 1.016 86 S CA -0.110 58.029 58.200 -0.102 0.000 0.916 86 S CB 0.257 63.377 63.200 -0.133 0.000 0.791 86 S HN 0.720 nan 8.310 nan 0.000 0.513 87 R N 0.167 120.610 120.500 -0.096 0.000 2.633 87 R HA 0.361 4.701 4.340 -0.000 0.000 0.256 87 R C -2.200 174.086 176.300 -0.024 0.000 1.131 87 R CA -0.586 55.486 56.100 -0.045 0.000 0.994 87 R CB 0.875 31.157 30.300 -0.031 0.000 1.261 87 R HN 0.160 nan 8.270 nan 0.000 0.446 88 I N 6.376 126.955 120.570 0.015 0.000 2.312 88 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 88 I C 0.121 176.268 176.117 0.049 0.000 1.008 88 I CA -0.527 60.796 61.300 0.039 0.000 1.226 88 I CB 1.238 39.267 38.000 0.049 0.000 1.371 88 I HN 0.540 nan 8.210 nan 0.000 0.468 89 I N 7.141 127.747 120.570 0.060 0.000 2.390 89 I HA 0.321 4.491 4.170 -0.000 0.000 0.283 89 I C -0.313 175.916 176.117 0.187 0.000 1.016 89 I CA -0.665 60.660 61.300 0.042 0.000 1.151 89 I CB 1.701 39.572 38.000 -0.215 0.000 1.293 89 I HN 0.131 nan 8.210 nan 0.000 0.458 90 V N 5.105 125.124 119.914 0.175 0.000 2.427 90 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 90 V C 0.461 176.627 176.094 0.119 0.000 1.034 90 V CA -0.745 61.630 62.300 0.125 0.000 0.893 90 V CB 1.372 33.247 31.823 0.086 0.000 0.982 90 V HN 0.586 nan 8.190 nan 0.000 0.452 91 H N 8.572 127.457 119.070 -0.308 0.000 3.157 91 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 91 H C -1.447 173.791 175.328 -0.150 0.000 0.961 91 H CA -1.113 54.557 56.048 -0.630 0.000 1.428 91 H CB 1.524 30.630 29.762 -1.093 0.000 1.459 91 H HN 0.417 nan 8.280 nan 0.000 0.566 92 P HA -0.116 nan 4.420 nan 0.000 0.228 92 P C 0.689 178.115 177.300 0.210 0.000 1.151 92 P CA 0.825 64.031 63.100 0.177 0.000 0.770 92 P CB 0.476 32.264 31.700 0.148 0.000 0.786 93 Q N -1.177 118.811 119.800 0.312 0.000 2.425 93 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 93 Q C 0.613 176.662 176.000 0.081 0.000 0.933 93 Q CA -0.084 55.809 55.803 0.150 0.000 0.939 93 Q CB -0.382 28.402 28.738 0.076 0.000 1.044 93 Q HN 0.319 nan 8.270 nan 0.000 0.513 94 F N 0.632 120.570 119.950 -0.019 0.000 2.456 94 F HA 0.093 4.620 4.527 -0.000 0.000 0.358 94 F C 0.615 176.455 175.800 0.067 0.000 1.095 94 F CA -0.254 57.719 58.000 -0.045 0.000 1.216 94 F CB 0.462 39.398 39.000 -0.106 0.000 1.125 94 F HN -0.097 nan 8.300 nan 0.000 0.549 95 Y N 2.948 122.446 120.300 -1.338 0.000 2.844 95 Y HA 0.215 4.764 4.550 -0.000 0.000 0.256 95 Y C 0.078 175.154 175.900 -1.374 0.000 1.134 95 Y CA 0.904 58.359 58.100 -1.075 0.000 1.209 95 Y CB 0.195 38.363 38.460 -0.487 0.000 1.418 95 Y HN 0.607 nan 8.280 nan 0.000 0.459 96 T N -1.946 111.890 114.554 -1.195 0.000 2.883 96 T HA 0.627 4.977 4.350 -0.000 0.000 0.301 96 T C 0.738 175.287 174.700 -0.253 0.000 1.158 96 T CA -0.292 61.398 62.100 -0.682 0.000 1.007 96 T CB 1.463 70.062 68.868 -0.448 0.000 1.186 96 T HN 0.231 nan 8.240 nan 0.000 0.499 97 A N 0.619 123.386 122.820 -0.088 0.000 2.019 97 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 97 A C 2.096 179.287 177.584 -0.655 0.000 1.164 97 A CA 1.581 53.523 52.037 -0.158 0.000 0.644 97 A CB -0.928 17.951 19.000 -0.202 0.000 0.805 97 A HN 0.806 nan 8.150 nan 0.000 0.449 98 Q N -0.380 118.896 119.800 -0.873 0.000 2.172 98 Q HA 0.111 4.451 4.340 -0.000 0.000 0.200 98 Q C 1.795 177.529 176.000 -0.443 0.000 0.964 98 Q CA 1.127 56.310 55.803 -1.032 0.000 0.855 98 Q CB -0.306 27.886 28.738 -0.909 0.000 0.918 98 Q HN 0.748 nan 8.270 nan 0.000 0.444 99 I N -0.871 119.518 120.570 -0.302 0.000 2.353 99 I HA 0.012 4.182 4.170 -0.000 0.000 0.248 99 I C 1.062 177.116 176.117 -0.106 0.000 1.119 99 I CA 0.877 62.076 61.300 -0.169 0.000 1.417 99 I CB -0.011 37.902 38.000 -0.145 0.000 1.078 99 I HN 0.297 nan 8.210 nan 0.000 0.421 100 G N -0.832 107.921 108.800 -0.080 0.000 2.331 100 G HA2 0.268 4.228 3.960 -0.000 0.000 0.402 100 G HA3 0.268 4.228 3.960 -0.000 0.000 0.402 100 G C 0.005 174.911 174.900 0.010 0.000 1.275 100 G CA -0.403 44.687 45.100 -0.016 0.000 1.003 100 G HN 0.777 nan 8.290 nan 0.000 0.500 101 A N -0.971 121.789 122.820 -0.101 0.000 2.687 101 A HA -0.045 4.275 4.320 -0.000 0.000 0.299 101 A C 0.508 177.891 177.584 -0.335 0.000 1.497 101 A CA 1.943 53.693 52.037 -0.479 0.000 0.751 101 A CB -1.465 17.175 19.000 -0.600 0.000 1.048 101 A HN 2.113 nan 8.150 nan 0.000 0.464 102 D N 0.170 120.452 120.400 -0.197 0.000 2.558 102 D HA 0.541 5.181 4.640 -0.000 0.000 0.221 102 D C -0.200 175.889 176.300 -0.352 0.000 1.143 102 D CA 0.397 54.245 54.000 -0.253 0.000 1.010 102 D CB -0.277 40.537 40.800 0.023 0.000 1.068 102 D HN 0.668 nan 8.370 nan 0.000 0.511 103 I N 0.975 121.252 120.570 -0.489 0.000 2.775 103 I HA 0.660 4.829 4.170 -0.000 0.000 0.295 103 I C -1.837 174.114 176.117 -0.277 0.000 1.287 103 I CA -0.560 60.532 61.300 -0.345 0.000 1.029 103 I CB 1.724 39.493 38.000 -0.384 0.000 1.282 103 I HN 0.269 nan 8.210 nan 0.000 0.426 104 A N 7.005 129.798 122.820 -0.045 0.000 2.594 104 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 104 A C -2.148 175.575 177.584 0.231 0.000 1.105 104 A CA -0.585 51.520 52.037 0.113 0.000 0.694 104 A CB 1.939 20.924 19.000 -0.025 0.000 1.291 104 A HN 0.621 nan 8.150 nan 0.000 0.410 105 L N 0.796 122.175 121.223 0.259 0.000 2.362 105 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 105 L C -1.458 175.546 176.870 0.224 0.000 0.998 105 L CA -0.795 54.190 54.840 0.242 0.000 0.820 105 L CB 1.864 44.012 42.059 0.147 0.000 1.270 105 L HN 0.550 nan 8.230 nan 0.000 0.415 106 L N 3.208 124.555 121.223 0.206 0.000 2.305 106 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 106 L C -0.057 176.747 176.870 -0.109 0.000 1.013 106 L CA 0.002 54.877 54.840 0.058 0.000 0.819 106 L CB 1.588 43.665 42.059 0.030 0.000 1.227 106 L HN 0.501 nan 8.230 nan 0.000 0.417 107 E N 4.172 124.146 120.200 -0.376 0.000 2.109 107 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 107 E C -0.941 175.359 176.600 -0.501 0.000 0.954 107 E CA -0.614 55.235 56.400 -0.918 0.000 0.779 107 E CB 0.817 29.755 29.700 -1.270 0.000 1.093 107 E HN 0.494 nan 8.360 nan 0.000 0.401 108 L N 3.846 124.806 121.223 -0.439 0.000 2.452 108 L HA 0.100 4.439 4.340 -0.000 0.000 0.267 108 L C 1.462 178.198 176.870 -0.223 0.000 1.188 108 L CA -0.044 54.648 54.840 -0.246 0.000 0.821 108 L CB 0.482 42.439 42.059 -0.171 0.000 1.102 108 L HN 0.687 nan 8.230 nan 0.000 0.470 109 E N 0.433 120.544 120.200 -0.148 0.000 2.274 109 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 109 E C -0.080 176.466 176.600 -0.090 0.000 0.996 109 E CA 0.814 57.147 56.400 -0.112 0.000 0.840 109 E CB 0.296 29.946 29.700 -0.083 0.000 0.772 109 E HN 0.447 nan 8.360 nan 0.000 0.491 110 E N -0.068 120.080 120.200 -0.088 0.000 2.356 110 E HA 0.222 4.572 4.350 -0.000 0.000 0.275 110 E C -2.693 173.877 176.600 -0.049 0.000 0.904 110 E CA -2.618 53.748 56.400 -0.056 0.000 0.757 110 E CB 2.060 31.734 29.700 -0.043 0.000 1.232 110 E HN -0.218 nan 8.360 nan 0.000 0.442 111 P HA 0.109 nan 4.420 nan 0.000 0.275 111 P C -0.549 176.749 177.300 -0.002 0.000 1.228 111 P CA -0.346 62.756 63.100 0.003 0.000 0.786 111 P CB 0.847 32.564 31.700 0.029 0.000 0.927 112 V N 3.561 123.479 119.914 0.006 0.000 2.546 112 V HA 0.139 4.259 4.120 -0.000 0.000 0.284 112 V C 0.821 176.924 176.094 0.015 0.000 1.050 112 V CA -0.242 62.064 62.300 0.010 0.000 0.981 112 V CB 0.564 32.401 31.823 0.023 0.000 0.990 112 V HN 0.412 nan 8.190 nan 0.000 0.474 113 K N 4.166 124.575 120.400 0.015 0.000 2.171 113 K HA 0.265 4.585 4.320 -0.000 0.000 0.274 113 K C -0.221 176.398 176.600 0.031 0.000 1.110 113 K CA -0.092 56.205 56.287 0.017 0.000 0.952 113 K CB 0.277 32.784 32.500 0.012 0.000 1.309 113 K HN 0.624 nan 8.250 nan 0.000 0.414 114 V N 0.663 120.601 119.914 0.040 0.000 3.139 114 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 114 V C 0.376 176.501 176.094 0.052 0.000 1.095 114 V CA -0.266 62.075 62.300 0.068 0.000 1.160 114 V CB 1.112 32.990 31.823 0.093 0.000 1.003 114 V HN 0.733 nan 8.190 nan 0.000 0.489 115 S N 0.987 116.731 115.700 0.072 0.000 2.776 115 S HA 0.485 4.955 4.470 -0.000 0.000 0.292 115 S C 0.755 175.375 174.600 0.034 0.000 1.187 115 S CA -0.041 58.186 58.200 0.045 0.000 0.834 115 S CB 1.036 64.280 63.200 0.074 0.000 1.199 115 S HN 1.902 nan 8.310 nan 0.000 0.514 116 S N -0.443 115.265 115.700 0.013 0.000 2.489 116 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 116 S C 1.348 176.033 174.600 0.141 0.000 0.995 116 S CA 1.413 59.606 58.200 -0.012 0.000 0.934 116 S CB -0.778 62.410 63.200 -0.020 0.000 0.771 116 S HN 0.896 nan 8.310 nan 0.000 0.522 117 H N 0.570 119.668 119.070 0.047 0.000 2.547 117 H HA 0.467 5.023 4.556 -0.000 0.000 0.272 117 H C -0.354 174.986 175.328 0.021 0.000 0.971 117 H CA 0.630 56.684 56.048 0.011 0.000 1.245 117 H CB 0.479 30.232 29.762 -0.015 0.000 1.440 117 H HN 0.243 nan 8.280 nan 0.000 0.540 118 V N 3.845 123.765 119.914 0.011 0.000 2.509 118 V HA 0.301 4.421 4.120 -0.000 0.000 0.289 118 V C -1.138 175.042 176.094 0.144 0.000 1.026 118 V CA -0.602 61.670 62.300 -0.047 0.000 0.872 118 V CB 1.254 33.060 31.823 -0.028 0.000 1.017 118 V HN 0.629 nan 8.190 nan 0.000 0.436 119 H N 1.616 120.691 119.070 0.007 0.000 3.003 119 H HA 0.457 5.013 4.556 -0.000 0.000 0.327 119 H C -0.228 175.237 175.328 0.228 0.000 1.353 119 H CA -0.153 55.953 56.048 0.097 0.000 1.142 119 H CB 1.568 31.385 29.762 0.092 0.000 1.864 119 H HN 0.562 nan 8.280 nan 0.000 0.529 120 T N -0.647 114.059 114.554 0.253 0.000 2.906 120 T HA 0.263 4.613 4.350 -0.000 0.000 0.320 120 T C 0.457 175.289 174.700 0.220 0.000 1.088 120 T CA -0.106 62.127 62.100 0.221 0.000 1.120 120 T CB 0.688 69.666 68.868 0.182 0.000 1.000 120 T HN 0.498 nan 8.240 nan 0.000 0.550 121 V N 1.767 121.711 119.914 0.049 0.000 3.109 121 V HA 0.593 4.713 4.120 -0.000 0.000 0.317 121 V C 0.300 176.305 176.094 -0.148 0.000 1.074 121 V CA -0.583 61.492 62.300 -0.374 0.000 1.033 121 V CB 2.056 33.252 31.823 -1.045 0.000 1.111 121 V HN 1.207 nan 8.190 nan 0.000 0.458 122 T N 5.428 119.888 114.554 -0.156 0.000 2.795 122 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 122 T C -0.253 174.451 174.700 0.005 0.000 0.980 122 T CA -0.160 61.937 62.100 -0.005 0.000 1.012 122 T CB 0.860 69.761 68.868 0.056 0.000 0.936 122 T HN 0.518 nan 8.240 nan 0.000 0.457 123 L N 5.734 126.994 121.223 0.062 0.000 2.395 123 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 123 L C -1.659 175.282 176.870 0.118 0.000 1.133 123 L CA -1.951 52.941 54.840 0.087 0.000 0.812 123 L CB 0.606 42.727 42.059 0.103 0.000 1.125 123 L HN 0.381 nan 8.230 nan 0.000 0.452 124 P HA 0.256 nan 4.420 nan 0.000 0.282 124 P C -2.676 174.674 177.300 0.083 0.000 1.249 124 P CA -1.722 61.468 63.100 0.148 0.000 0.806 124 P CB 0.604 32.481 31.700 0.296 0.000 0.984 125 P HA 0.028 nan 4.420 nan 0.000 0.272 125 P C 0.785 178.088 177.300 0.004 0.000 1.223 125 P CA -0.115 63.004 63.100 0.032 0.000 0.784 125 P CB 0.439 32.143 31.700 0.006 0.000 0.923 126 A N 2.353 125.184 122.820 0.018 0.000 2.148 126 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 126 A C 1.949 179.510 177.584 -0.038 0.000 1.161 126 A CA 2.257 54.292 52.037 -0.004 0.000 0.662 126 A CB -1.387 17.613 19.000 0.000 0.000 0.799 126 A HN 0.670 nan 8.150 nan 0.000 0.466 127 S N -1.244 114.424 115.700 -0.054 0.000 2.503 127 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 127 S C 0.628 175.146 174.600 -0.137 0.000 1.003 127 S CA 0.230 58.383 58.200 -0.078 0.000 0.910 127 S CB -0.105 63.057 63.200 -0.063 0.000 0.790 127 S HN 0.452 nan 8.310 nan 0.000 0.514 128 E N 2.033 122.113 120.200 -0.200 0.000 2.442 128 E HA 0.181 4.531 4.350 -0.000 0.000 0.262 128 E C 0.856 177.178 176.600 -0.462 0.000 1.004 128 E CA 0.587 56.742 56.400 -0.408 0.000 0.928 128 E CB 0.839 30.172 29.700 -0.612 0.000 0.937 128 E HN 0.160 nan 8.360 nan 0.000 0.446 129 T N 2.786 117.036 114.554 -0.507 0.000 3.019 129 T HA 0.138 4.488 4.350 -0.000 0.000 0.247 129 T C -0.510 174.098 174.700 -0.154 0.000 0.992 129 T CA 0.266 62.203 62.100 -0.271 0.000 1.036 129 T CB -0.182 68.610 68.868 -0.126 0.000 1.063 129 T HN 0.461 nan 8.240 nan 0.000 0.476 130 F N 2.356 122.305 119.950 -0.003 0.000 2.355 130 F HA -0.072 4.455 4.527 -0.000 0.000 0.340 130 F C -2.294 173.502 175.800 -0.007 0.000 1.097 130 F CA -0.753 57.242 58.000 -0.007 0.000 1.174 130 F CB -1.885 37.108 39.000 -0.011 0.000 1.642 130 F HN 0.184 nan 8.300 nan 0.000 0.791 131 P HA 0.213 nan 4.420 nan 0.000 0.274 131 P C -2.495 174.851 177.300 0.076 0.000 1.231 131 P CA -1.409 61.736 63.100 0.076 0.000 0.790 131 P CB 0.633 32.357 31.700 0.039 0.000 0.951 132 P HA 0.089 nan 4.420 nan 0.000 0.263 132 P C 0.877 178.195 177.300 0.030 0.000 1.195 132 P CA 1.411 64.539 63.100 0.046 0.000 0.762 132 P CB -0.280 31.454 31.700 0.057 0.000 0.799 133 G N 2.032 110.840 108.800 0.014 0.000 2.131 133 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 133 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 133 G C -0.080 174.825 174.900 0.007 0.000 1.000 133 G CA -0.238 44.864 45.100 0.003 0.000 0.680 133 G HN 0.553 nan 8.290 nan 0.000 0.514 134 M N 1.228 120.837 119.600 0.015 0.000 2.211 134 M HA 0.650 5.130 4.480 -0.000 0.000 0.356 134 M C -2.376 173.926 176.300 0.004 0.000 1.216 134 M CA -2.617 52.703 55.300 0.033 0.000 1.134 134 M CB 0.660 33.309 32.600 0.082 0.000 1.564 134 M HN -0.082 nan 8.290 nan 0.000 0.463 135 P HA 0.224 nan 4.420 nan 0.000 0.273 135 P C -1.225 176.124 177.300 0.082 0.000 1.319 135 P CA -0.144 62.975 63.100 0.031 0.000 0.885 135 P CB 0.018 31.775 31.700 0.095 0.000 1.015 136 c N 3.293 121.871 118.600 -0.037 0.000 2.779 136 c HA 0.653 5.223 4.570 -0.000 0.000 0.314 136 c C -0.912 173.113 174.090 -0.109 0.000 1.231 136 c CA -0.481 55.882 56.329 0.055 0.000 1.652 136 c CB 1.302 43.758 42.510 -0.090 0.000 2.198 136 c HN 0.514 nan 8.230 nan 0.000 0.483 137 W N 0.243 121.563 121.300 0.034 0.000 2.915 137 W HA 0.699 5.359 4.660 -0.000 0.000 0.337 137 W C -0.553 175.802 176.519 -0.274 0.000 1.102 137 W CA -0.625 56.657 57.345 -0.106 0.000 1.224 137 W CB 1.307 30.681 29.460 -0.143 0.000 1.416 137 W HN 0.471 nan 8.180 nan 0.000 0.503 138 V N 3.215 123.093 119.914 -0.061 0.000 2.680 138 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 138 V C -0.430 175.525 176.094 -0.233 0.000 1.052 138 V CA -0.424 61.807 62.300 -0.115 0.000 0.908 138 V CB 1.790 33.635 31.823 0.037 0.000 1.001 138 V HN 0.632 nan 8.190 nan 0.000 0.431 139 T N 2.368 116.718 114.554 -0.340 0.000 2.901 139 T HA 1.010 5.360 4.350 -0.000 0.000 0.293 139 T C -0.122 174.353 174.700 -0.376 0.000 1.084 139 T CA -0.251 61.575 62.100 -0.457 0.000 1.008 139 T CB 1.764 70.132 68.868 -0.833 0.000 1.170 139 T HN 1.874 nan 8.240 nan 0.000 0.509 140 G N -0.741 107.762 108.800 -0.495 0.000 2.341 140 G HA2 0.324 4.284 3.960 -0.000 0.000 0.293 140 G HA3 0.324 4.284 3.960 -0.000 0.000 0.293 140 G C -1.494 173.085 174.900 -0.536 0.000 1.298 140 G CA -0.782 44.002 45.100 -0.528 0.000 0.868 140 G HN 0.699 nan 8.290 nan 0.000 0.540 141 W N 1.249 122.489 121.300 -0.101 0.000 2.693 141 W HA 0.456 5.116 4.660 -0.000 0.000 0.415 141 W C 0.941 177.434 176.519 -0.043 0.000 0.932 141 W CA -0.232 57.030 57.345 -0.139 0.000 2.200 141 W CB 0.830 30.049 29.460 -0.403 0.000 1.188 141 W HN 0.831 nan 8.180 nan 0.000 0.665 142 G N 0.783 109.698 108.800 0.192 0.000 2.588 142 G HA2 0.115 4.075 3.960 -0.000 0.000 0.278 142 G HA3 0.115 4.075 3.960 -0.000 0.000 0.278 142 G C -0.215 174.782 174.900 0.161 0.000 1.307 142 G CA -0.373 44.846 45.100 0.198 0.000 1.016 142 G HN -0.171 nan 8.290 nan 0.000 0.503 143 D N -0.669 119.818 120.400 0.146 0.000 2.506 143 D HA 0.033 4.673 4.640 -0.000 0.000 0.234 143 D C 1.685 178.042 176.300 0.094 0.000 1.143 143 D CA 0.175 54.249 54.000 0.123 0.000 0.871 143 D CB 1.452 42.313 40.800 0.102 0.000 1.190 143 D HN 0.221 nan 8.370 nan 0.000 0.459 144 V N -1.573 118.395 119.914 0.090 0.000 3.541 144 V HA 0.133 4.252 4.120 -0.000 0.000 0.267 144 V C 0.590 176.714 176.094 0.051 0.000 1.213 144 V CA 0.685 63.026 62.300 0.068 0.000 1.149 144 V CB -0.067 31.798 31.823 0.069 0.000 0.822 144 V HN 0.448 nan 8.190 nan 0.000 0.462 145 D N -0.875 119.556 120.400 0.052 0.000 2.769 145 D HA 0.144 4.784 4.640 -0.000 0.000 0.309 145 D C -1.298 175.027 176.300 0.041 0.000 1.315 145 D CA -0.663 53.360 54.000 0.039 0.000 0.780 145 D CB 1.186 42.006 40.800 0.034 0.000 1.312 145 D HN 0.078 nan 8.370 nan 0.000 0.437 146 N N 2.038 120.757 118.700 0.031 0.000 2.429 146 N HA 0.146 4.886 4.740 -0.000 0.000 0.271 146 N C 0.094 175.627 175.510 0.038 0.000 1.272 146 N CA 0.907 53.976 53.050 0.031 0.000 0.921 146 N CB 0.174 38.674 38.487 0.020 0.000 1.128 146 N HN 0.548 nan 8.380 nan 0.000 0.481 150 R N 1.629 122.197 120.500 0.113 0.000 2.756 150 R HA 0.151 4.491 4.340 -0.000 0.000 0.264 150 R C 0.620 177.025 176.300 0.175 0.000 1.026 150 R CA -0.397 55.799 56.100 0.159 0.000 1.121 150 R CB -0.120 30.290 30.300 0.183 0.000 0.999 150 R HN 0.508 nan 8.270 nan 0.000 0.449 151 L N 3.516 124.882 121.223 0.238 0.000 2.671 151 L HA 0.195 4.535 4.340 -0.000 0.000 0.188 151 L C -0.916 176.114 176.870 0.267 0.000 1.165 151 L CA -0.516 54.475 54.840 0.252 0.000 0.926 151 L CB -0.680 41.579 42.059 0.334 0.000 1.664 151 L HN 0.564 nan 8.230 nan 0.000 0.512 152 P HA -0.241 nan 4.420 nan 0.000 0.250 152 P C -0.606 176.623 177.300 -0.118 0.000 1.217 152 P CA 0.574 63.430 63.100 -0.406 0.000 0.762 152 P CB -0.987 30.475 31.700 -0.397 0.000 0.953 153 F N -3.002 117.056 119.950 0.181 0.000 2.803 153 F HA -0.120 4.407 4.527 -0.000 0.000 0.323 153 F C -1.826 174.171 175.800 0.328 0.000 1.033 153 F CA -0.820 57.310 58.000 0.216 0.000 1.066 153 F CB -2.734 36.340 39.000 0.123 0.000 1.283 153 F HN 0.194 nan 8.300 nan 0.000 0.816 154 P HA 0.320 nan 4.420 nan 0.000 0.279 154 P C -0.060 177.393 177.300 0.255 0.000 1.239 154 P CA -0.485 62.777 63.100 0.270 0.000 0.789 154 P CB 1.866 33.669 31.700 0.171 0.000 0.933 155 L N 3.625 124.929 121.223 0.135 0.000 2.513 155 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 155 L C 0.313 177.042 176.870 -0.234 0.000 1.187 155 L CA 0.880 55.475 54.840 -0.408 0.000 0.895 155 L CB -0.391 41.405 42.059 -0.439 0.000 1.147 155 L HN 0.291 nan 8.230 nan 0.000 0.483 156 K N 4.248 124.489 120.400 -0.265 0.000 2.168 156 K HA 0.547 4.866 4.320 -0.000 0.000 0.239 156 K C -0.999 175.528 176.600 -0.122 0.000 0.999 156 K CA -0.779 55.446 56.287 -0.103 0.000 0.900 156 K CB 1.531 34.010 32.500 -0.035 0.000 1.111 156 K HN 0.778 nan 8.250 nan 0.000 0.452 157 Q N -0.752 119.060 119.800 0.021 0.000 2.418 157 Q HA 0.687 5.027 4.340 -0.000 0.000 0.282 157 Q C -1.740 174.399 176.000 0.231 0.000 1.044 157 Q CA -1.040 54.818 55.803 0.091 0.000 0.813 157 Q CB 2.309 31.234 28.738 0.311 0.000 1.428 157 Q HN 0.314 nan 8.270 nan 0.000 0.402 158 V N 0.946 121.002 119.914 0.238 0.000 2.891 158 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 158 V C -1.611 174.323 176.094 -0.267 0.000 1.171 158 V CA -0.685 61.651 62.300 0.060 0.000 0.943 158 V CB 2.202 34.017 31.823 -0.014 0.000 1.037 158 V HN 0.843 nan 8.190 nan 0.000 0.427 159 K N 5.203 125.132 120.400 -0.784 0.000 2.316 159 K HA 0.579 4.899 4.320 -0.000 0.000 0.289 159 K C -0.668 175.606 176.600 -0.543 0.000 1.070 159 K CA -0.269 55.291 56.287 -1.211 0.000 0.928 159 K CB 1.099 32.790 32.500 -1.349 0.000 1.039 159 K HN 0.810 nan 8.250 nan 0.000 0.480 160 V N 2.400 122.066 119.914 -0.413 0.000 2.581 160 V HA 0.637 4.757 4.120 -0.000 0.000 0.303 160 V C -2.579 173.395 176.094 -0.200 0.000 1.041 160 V CA -2.461 59.700 62.300 -0.231 0.000 0.907 160 V CB 1.382 33.117 31.823 -0.147 0.000 0.994 160 V HN 0.697 nan 8.190 nan 0.000 0.442 161 P HA 0.480 nan 4.420 nan 0.000 0.297 161 P C -0.040 177.209 177.300 -0.085 0.000 1.319 161 P CA -0.393 62.645 63.100 -0.104 0.000 0.810 161 P CB 1.464 33.118 31.700 -0.077 0.000 0.947 162 I N 3.782 124.302 120.570 -0.083 0.000 2.993 162 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 162 I C 1.003 177.106 176.117 -0.023 0.000 1.215 162 I CA 0.642 61.901 61.300 -0.069 0.000 1.393 162 I CB 0.160 38.132 38.000 -0.047 0.000 1.371 162 I HN 0.234 nan 8.210 nan 0.000 0.602 163 M N 3.904 123.501 119.600 -0.005 0.000 2.371 163 M HA 0.266 4.745 4.480 -0.000 0.000 0.287 163 M C -0.746 175.584 176.300 0.050 0.000 1.149 163 M CA -0.666 54.645 55.300 0.018 0.000 0.929 163 M CB 2.275 34.877 32.600 0.003 0.000 1.683 163 M HN 0.472 nan 8.290 nan 0.000 0.470 164 E N 1.779 122.034 120.200 0.093 0.000 2.568 164 E HA -0.072 4.278 4.350 -0.000 0.000 0.262 164 E C 0.484 177.195 176.600 0.185 0.000 0.961 164 E CA 0.324 56.834 56.400 0.184 0.000 0.945 164 E CB 0.669 30.595 29.700 0.376 0.000 0.924 164 E HN 0.644 nan 8.360 nan 0.000 0.467 165 N N 1.807 120.616 118.700 0.182 0.000 2.061 165 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 165 N C 1.840 177.445 175.510 0.157 0.000 1.030 165 N CA 1.287 54.416 53.050 0.131 0.000 0.856 165 N CB -0.185 38.364 38.487 0.102 0.000 1.023 165 N HN 0.587 nan 8.380 nan 0.000 0.424 166 H N 0.917 120.000 119.070 0.023 0.000 2.421 166 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 166 H C 1.982 177.329 175.328 0.032 0.000 1.087 166 H CA 0.766 56.830 56.048 0.026 0.000 1.330 166 H CB -0.500 29.276 29.762 0.024 0.000 1.388 166 H HN 0.202 nan 8.280 nan 0.000 0.526 167 I N 0.975 121.228 120.570 -0.529 0.000 2.286 167 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 167 I C 2.729 178.775 176.117 -0.119 0.000 1.104 167 I CA 0.539 61.591 61.300 -0.413 0.000 1.397 167 I CB -1.084 36.727 38.000 -0.316 0.000 1.072 167 I HN 0.319 nan 8.210 nan 0.000 0.417 168 c N 0.519 119.101 118.600 -0.030 0.000 2.446 168 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 168 c C 2.616 176.781 174.090 0.125 0.000 1.275 168 c CA 0.951 57.319 56.329 0.065 0.000 1.727 168 c CB -0.879 41.653 42.510 0.036 0.000 2.010 168 c HN 0.521 nan 8.230 nan 0.000 0.486 169 D N 0.835 121.264 120.400 0.048 0.000 2.117 169 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 169 D C 2.138 178.495 176.300 0.095 0.000 0.987 169 D CA 1.657 55.696 54.000 0.064 0.000 0.829 169 D CB -0.113 40.719 40.800 0.053 0.000 0.961 169 D HN 0.400 nan 8.370 nan 0.000 0.460 170 A N 0.397 123.240 122.820 0.038 0.000 1.877 170 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 170 A C 2.154 179.761 177.584 0.038 0.000 1.186 170 A CA 1.627 53.675 52.037 0.019 0.000 0.620 170 A CB -0.511 18.461 19.000 -0.047 0.000 0.822 170 A HN 0.189 nan 8.150 nan 0.000 0.443 171 K N -1.592 118.832 120.400 0.040 0.000 2.032 171 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 171 K C 1.859 178.464 176.600 0.009 0.000 1.048 171 K CA 1.843 58.136 56.287 0.010 0.000 0.927 171 K CB -0.423 32.072 32.500 -0.008 0.000 0.712 171 K HN 0.558 nan 8.250 nan 0.000 0.441 172 Y N 1.225 121.509 120.300 -0.027 0.000 2.073 172 Y HA -0.204 4.346 4.550 -0.000 0.000 0.257 172 Y C 0.916 176.824 175.900 0.013 0.000 1.093 172 Y CA 1.004 59.102 58.100 -0.005 0.000 1.076 172 Y CB -0.598 37.868 38.460 0.011 0.000 0.984 172 Y HN -0.263 nan 8.280 nan 0.000 0.478 173 V N 1.800 121.733 119.914 0.033 0.000 3.790 173 V HA -0.295 3.825 4.120 -0.000 0.000 0.528 173 V C -0.037 176.081 176.094 0.040 0.000 0.682 173 V CA -0.268 62.051 62.300 0.031 0.000 2.075 173 V CB -0.528 31.312 31.823 0.028 0.000 2.474 173 V HN 0.317 nan 8.190 nan 0.000 0.516 174 R N 4.631 125.153 120.500 0.036 0.000 2.537 174 R HA 0.429 4.769 4.340 -0.000 0.000 0.280 174 R C 0.930 177.259 176.300 0.048 0.000 1.058 174 R CA 0.070 56.195 56.100 0.041 0.000 1.057 174 R CB 0.439 30.759 30.300 0.033 0.000 0.973 174 R HN 0.755 nan 8.270 nan 0.000 0.438 175 I N 0.734 121.342 120.570 0.062 0.000 3.873 175 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 175 I C 0.188 176.370 176.117 0.109 0.000 1.186 175 I CA 0.256 61.613 61.300 0.096 0.000 1.362 175 I CB 0.454 38.529 38.000 0.125 0.000 1.432 175 I HN 0.096 nan 8.210 nan 0.000 0.454 176 V N 4.253 124.173 119.914 0.011 0.000 2.339 176 V HA 0.279 4.399 4.120 -0.000 0.000 0.261 176 V C 0.261 176.371 176.094 0.027 0.000 1.058 176 V CA -0.413 61.871 62.300 -0.027 0.000 0.897 176 V CB 0.088 31.834 31.823 -0.129 0.000 1.052 176 V HN 0.222 nan 8.190 nan 0.000 0.480 177 R N 2.456 122.987 120.500 0.052 0.000 2.577 177 R HA 0.255 4.595 4.340 -0.000 0.000 0.269 177 R C 0.666 176.960 176.300 -0.010 0.000 1.084 177 R CA -0.771 55.340 56.100 0.018 0.000 1.163 177 R CB 0.747 31.047 30.300 0.001 0.000 1.100 177 R HN 0.546 nan 8.270 nan 0.000 0.547 178 D N 1.277 121.665 120.400 -0.020 0.000 2.311 178 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 178 D C 0.711 176.933 176.300 -0.129 0.000 0.972 178 D CA 1.341 55.336 54.000 -0.008 0.000 0.887 178 D CB 0.007 40.848 40.800 0.069 0.000 0.915 178 D HN 0.549 nan 8.370 nan 0.000 0.497 179 D N -0.658 119.514 120.400 -0.380 0.000 2.342 179 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 179 D C 0.621 176.815 176.300 -0.175 0.000 1.101 179 D CA -0.067 53.496 54.000 -0.728 0.000 0.837 179 D CB 0.048 40.090 40.800 -1.264 0.000 0.938 179 D HN 0.132 nan 8.370 nan 0.000 0.508 180 M N 0.308 119.878 119.600 -0.050 0.000 2.777 180 M HA 0.556 5.036 4.480 -0.000 0.000 0.307 180 M C -0.801 175.530 176.300 0.050 0.000 1.228 180 M CA -1.023 54.304 55.300 0.045 0.000 0.871 180 M CB 3.183 35.825 32.600 0.070 0.000 1.721 180 M HN -0.049 nan 8.290 nan 0.000 0.487 181 L N 0.631 121.896 121.223 0.070 0.000 2.479 181 L HA 0.899 5.239 4.340 -0.000 0.000 0.255 181 L C -1.911 175.005 176.870 0.077 0.000 1.026 181 L CA -0.548 54.328 54.840 0.060 0.000 0.842 181 L CB 2.189 44.276 42.059 0.048 0.000 1.444 181 L HN 1.055 nan 8.230 nan 0.000 0.409 182 c N 1.782 120.408 118.600 0.042 0.000 2.985 182 c HA 1.027 5.597 4.570 -0.000 0.000 0.314 182 c C -0.400 173.702 174.090 0.020 0.000 1.215 182 c CA -0.083 56.298 56.329 0.087 0.000 1.414 182 c CB 0.513 43.034 42.510 0.019 0.000 1.842 182 c HN 1.213 nan 8.230 nan 0.000 0.477 183 A N 1.717 124.583 122.820 0.076 0.000 2.609 183 A HA 1.087 5.407 4.320 -0.000 0.000 0.291 183 A C -0.045 177.575 177.584 0.061 0.000 1.096 183 A CA 0.350 52.376 52.037 -0.018 0.000 0.684 183 A CB 1.097 19.970 19.000 -0.212 0.000 1.282 183 A HN 3.250 nan 8.150 nan 0.000 0.412 184 G N 0.259 109.055 108.800 -0.007 0.000 2.479 184 G HA2 0.469 4.429 3.960 -0.000 0.000 0.686 184 G HA3 0.469 4.429 3.960 -0.000 0.000 0.686 184 G C -1.031 173.857 174.900 -0.021 0.000 1.295 184 G CA 0.215 45.311 45.100 -0.006 0.000 0.922 184 G HN 2.396 nan 8.290 nan 0.000 0.582 185 N N -3.320 115.363 118.700 -0.029 0.000 3.522 185 N HA 0.638 5.378 4.740 -0.000 0.000 0.328 185 N C 1.034 176.523 175.510 -0.035 0.000 1.623 185 N CA 0.607 53.636 53.050 -0.034 0.000 0.812 185 N CB 0.099 38.563 38.487 -0.039 0.000 2.008 185 N HN 1.213 nan 8.380 nan 0.000 0.601 186 T N -2.995 111.537 114.554 -0.036 0.000 3.160 186 T HA 0.200 4.550 4.350 -0.000 0.000 0.257 186 T C 0.762 175.446 174.700 -0.027 0.000 1.147 186 T CA 0.655 62.734 62.100 -0.034 0.000 1.064 186 T CB -0.265 68.582 68.868 -0.034 0.000 0.949 186 T HN 0.492 nan 8.240 nan 0.000 0.526 187 R N -0.018 120.466 120.500 -0.027 0.000 2.383 187 R HA 0.324 4.664 4.340 -0.000 0.000 0.205 187 R C 0.280 176.566 176.300 -0.023 0.000 0.875 187 R CA -0.095 55.992 56.100 -0.022 0.000 1.039 187 R CB 0.739 31.025 30.300 -0.023 0.000 1.267 187 R HN 0.277 nan 8.270 nan 0.000 0.635 188 R N 1.034 121.515 120.500 -0.032 0.000 2.621 188 R HA 0.442 4.782 4.340 -0.000 0.000 0.292 188 R C -1.489 174.796 176.300 -0.024 0.000 0.969 188 R CA -0.723 55.355 56.100 -0.036 0.000 0.887 188 R CB 1.890 32.149 30.300 -0.068 0.000 1.180 188 R HN -0.138 nan 8.270 nan 0.000 0.450 189 D N 0.382 120.777 120.400 -0.010 0.000 2.926 189 D HA 0.069 4.708 4.640 -0.000 0.000 0.282 189 D C -1.100 175.206 176.300 0.010 0.000 1.201 189 D CA -0.343 53.663 54.000 0.010 0.000 0.735 189 D CB 1.309 42.106 40.800 -0.004 0.000 1.257 189 D HN 0.444 nan 8.370 nan 0.000 0.428 190 S N -0.120 115.585 115.700 0.009 0.000 2.669 190 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 190 S C 0.022 174.610 174.600 -0.019 0.000 1.225 190 S CA -0.528 57.666 58.200 -0.010 0.000 0.991 190 S CB 1.398 64.571 63.200 -0.045 0.000 0.987 190 S HN 0.717 nan 8.310 nan 0.000 0.552 191 c N 0.023 118.627 118.600 0.007 0.000 3.318 191 c HA 0.570 5.140 4.570 -0.000 0.000 0.329 191 c C -1.034 173.090 174.090 0.056 0.000 1.449 191 c CA -0.527 55.818 56.329 0.027 0.000 1.397 191 c CB 1.354 43.889 42.510 0.041 0.000 1.810 191 c HN 1.001 nan 8.230 nan 0.000 0.449 192 Q N 0.739 120.582 119.800 0.072 0.000 2.269 192 Q HA 0.405 4.745 4.340 -0.000 0.000 0.300 192 Q C 0.944 177.027 176.000 0.139 0.000 1.070 192 Q CA 2.058 57.921 55.803 0.101 0.000 0.957 192 Q CB 0.093 28.888 28.738 0.096 0.000 1.131 192 Q HN 1.381 nan 8.270 nan 0.000 0.377 193 G N 2.556 111.455 108.800 0.165 0.000 2.238 193 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 193 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 193 G C 0.529 175.594 174.900 0.276 0.000 0.996 193 G CA 0.114 45.364 45.100 0.250 0.000 0.632 193 G HN 0.617 nan 8.290 nan 0.000 0.503 194 D N 0.975 121.470 120.400 0.157 0.000 2.327 194 D HA 0.184 4.824 4.640 -0.000 0.000 0.205 194 D C 1.376 177.713 176.300 0.062 0.000 0.989 194 D CA 0.700 54.761 54.000 0.101 0.000 0.873 194 D CB 0.110 40.932 40.800 0.037 0.000 0.955 194 D HN 0.330 nan 8.370 nan 0.000 0.515 195 S N -0.401 115.340 115.700 0.069 0.000 2.593 195 S HA 0.170 4.639 4.470 -0.000 0.000 0.303 195 S C 1.561 176.135 174.600 -0.044 0.000 1.267 195 S CA 1.050 59.279 58.200 0.048 0.000 1.047 195 S CB 0.574 63.871 63.200 0.161 0.000 0.777 195 S HN 0.513 nan 8.310 nan 0.000 0.498 196 G N 2.207 110.961 108.800 -0.077 0.000 2.212 196 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.266 196 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.266 196 G C 0.452 175.337 174.900 -0.025 0.000 0.978 196 G CA 0.182 45.223 45.100 -0.099 0.000 0.632 196 G HN 1.170 nan 8.290 nan 0.000 0.537 197 G N 0.761 109.563 108.800 0.003 0.000 2.606 197 G HA2 0.575 4.535 3.960 -0.000 0.000 0.252 197 G HA3 0.575 4.535 3.960 -0.000 0.000 0.252 197 G C -1.791 173.133 174.900 0.040 0.000 1.206 197 G CA -0.172 44.939 45.100 0.018 0.000 0.861 197 G HN 0.372 nan 8.290 nan 0.000 0.561 198 P HA 0.286 nan 4.420 nan 0.000 0.284 198 P C -0.862 176.430 177.300 -0.013 0.000 1.258 198 P CA -0.482 62.626 63.100 0.014 0.000 0.824 198 P CB 1.943 33.655 31.700 0.020 0.000 1.038 199 L N 3.488 124.677 121.223 -0.057 0.000 2.342 199 L HA 0.401 4.741 4.340 -0.000 0.000 0.276 199 L C -0.438 176.328 176.870 -0.174 0.000 0.997 199 L CA -0.930 53.806 54.840 -0.174 0.000 0.838 199 L CB 1.433 43.242 42.059 -0.416 0.000 1.224 199 L HN 0.194 nan 8.230 nan 0.000 0.416 200 V N 1.112 120.985 119.914 -0.069 0.000 2.715 200 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 200 V C -0.411 175.864 176.094 0.301 0.000 1.054 200 V CA -0.721 61.625 62.300 0.077 0.000 0.928 200 V CB 1.564 33.493 31.823 0.177 0.000 1.007 200 V HN 0.794 nan 8.190 nan 0.000 0.437 201 c N 3.108 121.867 118.600 0.266 0.000 2.626 201 c HA 0.646 5.216 4.570 -0.000 0.000 0.310 201 c C -0.149 174.028 174.090 0.144 0.000 1.191 201 c CA -0.879 55.596 56.329 0.243 0.000 1.517 201 c CB 1.405 43.931 42.510 0.026 0.000 2.102 201 c HN 1.072 nan 8.230 nan 0.000 0.479 202 K N 1.864 122.114 120.400 -0.250 0.000 2.262 202 K HA 0.601 4.921 4.320 -0.000 0.000 0.282 202 K C -1.156 175.311 176.600 -0.221 0.000 1.066 202 K CA -0.115 55.807 56.287 -0.608 0.000 0.901 202 K CB 0.513 32.224 32.500 -1.315 0.000 1.089 202 K HN 0.602 nan 8.250 nan 0.000 0.476 203 V N 5.542 125.398 119.914 -0.097 0.000 2.350 203 V HA 0.195 4.315 4.120 -0.000 0.000 0.285 203 V C -0.235 175.829 176.094 -0.050 0.000 1.014 203 V CA -1.025 61.260 62.300 -0.025 0.000 0.831 203 V CB 1.120 32.974 31.823 0.051 0.000 1.000 203 V HN 0.995 nan 8.190 nan 0.000 0.433 204 N N 4.079 122.745 118.700 -0.056 0.000 2.708 204 N HA -0.176 4.564 4.740 -0.000 0.000 0.255 204 N C 1.067 176.544 175.510 -0.056 0.000 1.046 204 N CA 1.281 54.304 53.050 -0.045 0.000 0.715 204 N CB -0.752 37.719 38.487 -0.027 0.000 0.895 204 N HN 1.562 nan 8.380 nan 0.000 0.545 205 G N -0.491 108.252 108.800 -0.095 0.000 2.305 205 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.287 205 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.287 205 G C -0.113 174.737 174.900 -0.084 0.000 1.036 205 G CA 0.977 46.018 45.100 -0.098 0.000 0.887 205 G HN 0.646 nan 8.290 nan 0.000 0.505 206 T N -0.868 113.605 114.554 -0.135 0.000 3.237 206 T HA 0.382 4.732 4.350 -0.000 0.000 0.319 206 T C -0.457 174.210 174.700 -0.056 0.000 1.037 206 T CA -0.703 61.374 62.100 -0.037 0.000 1.048 206 T CB 0.814 69.702 68.868 0.032 0.000 1.081 206 T HN 0.359 nan 8.240 nan 0.000 0.455 207 W N 3.897 125.260 121.300 0.104 0.000 2.304 207 W HA 0.562 5.222 4.660 -0.000 0.000 0.313 207 W C -0.111 176.382 176.519 -0.043 0.000 1.323 207 W CA -0.706 56.681 57.345 0.068 0.000 1.223 207 W CB 0.372 29.898 29.460 0.110 0.000 1.237 207 W HN 0.342 nan 8.180 nan 0.000 0.535 208 L N 3.081 124.437 121.223 0.222 0.000 2.365 208 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 208 L C 0.038 176.932 176.870 0.040 0.000 1.000 208 L CA -1.247 53.682 54.840 0.148 0.000 0.819 208 L CB 1.801 44.048 42.059 0.314 0.000 1.284 208 L HN 0.335 nan 8.230 nan 0.000 0.418 209 Q N 1.422 121.191 119.800 -0.051 0.000 2.344 209 Q HA 0.277 4.617 4.340 -0.000 0.000 0.253 209 Q C 0.530 176.461 176.000 -0.115 0.000 1.050 209 Q CA -0.108 55.620 55.803 -0.126 0.000 0.912 209 Q CB 1.579 30.231 28.738 -0.144 0.000 1.258 209 Q HN 0.868 nan 8.270 nan 0.000 0.443 210 A N 3.348 125.946 122.820 -0.370 0.000 2.021 210 A HA 0.286 4.606 4.320 -0.000 0.000 0.216 210 A C 0.754 178.216 177.584 -0.204 0.000 1.163 210 A CA 1.092 52.795 52.037 -0.557 0.000 0.676 210 A CB 0.301 18.488 19.000 -1.356 0.000 0.818 210 A HN 0.736 nan 8.150 nan 0.000 0.453 211 G N -2.406 106.293 108.800 -0.169 0.000 2.649 211 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 211 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 211 G C -1.740 173.213 174.900 0.087 0.000 1.426 211 G CA -0.242 44.850 45.100 -0.013 0.000 0.794 211 G HN 0.335 nan 8.290 nan 0.000 0.483 212 V N 0.443 120.469 119.914 0.187 0.000 2.487 212 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 212 V C 0.341 176.556 176.094 0.201 0.000 1.028 212 V CA -0.766 61.630 62.300 0.159 0.000 0.860 212 V CB 1.638 33.506 31.823 0.074 0.000 0.991 212 V HN 0.649 nan 8.190 nan 0.000 0.427 213 V N 4.034 124.025 119.914 0.129 0.000 2.509 213 V HA 0.037 4.156 4.120 -0.000 0.000 0.297 213 V C 1.155 177.216 176.094 -0.056 0.000 1.014 213 V CA 1.376 63.580 62.300 -0.161 0.000 1.127 213 V CB 0.680 32.434 31.823 -0.116 0.000 0.925 213 V HN 1.102 nan 8.190 nan 0.000 0.480 214 S N 5.388 121.032 115.700 -0.094 0.000 2.998 214 S HA 0.346 4.816 4.470 -0.000 0.000 0.208 214 S C 0.034 174.797 174.600 0.272 0.000 0.876 214 S CA 0.110 58.425 58.200 0.193 0.000 0.836 214 S CB 0.504 63.872 63.200 0.279 0.000 0.817 214 S HN 0.877 nan 8.310 nan 0.000 0.631 215 W N -0.263 120.964 121.300 -0.122 0.000 2.923 215 W HA 0.655 5.315 4.660 -0.000 0.000 0.373 215 W C -0.245 176.218 176.519 -0.092 0.000 1.205 215 W CA -0.391 56.879 57.345 -0.125 0.000 1.180 215 W CB 0.230 29.611 29.460 -0.131 0.000 1.477 215 W HN 0.600 nan 8.180 nan 0.000 0.581 216 G N -0.063 108.788 108.800 0.085 0.000 2.435 216 G HA2 0.413 4.373 3.960 -0.000 0.000 0.296 216 G HA3 0.413 4.373 3.960 -0.000 0.000 0.296 216 G C -2.028 172.988 174.900 0.193 0.000 1.240 216 G CA -0.482 44.582 45.100 -0.060 0.000 0.872 216 G HN 0.808 nan 8.290 nan 0.000 0.480 220 c N 2.580 121.177 118.600 -0.004 0.000 3.297 220 c HA 0.479 5.049 4.570 -0.000 0.000 0.533 220 c C 0.184 174.265 174.090 -0.016 0.000 1.228 220 c CA -0.460 55.864 56.329 -0.009 0.000 1.402 220 c CB -2.418 40.096 42.510 0.006 0.000 1.728 220 c HN 0.574 nan 8.230 nan 0.000 0.637 221 Q N -0.619 119.149 119.800 -0.055 0.000 2.776 221 Q HA 0.201 4.541 4.340 -0.000 0.000 0.248 221 Q C -3.109 172.837 176.000 -0.091 0.000 0.990 221 Q CA -1.214 54.547 55.803 -0.069 0.000 0.953 221 Q CB 0.626 29.315 28.738 -0.082 0.000 1.801 221 Q HN 0.008 nan 8.270 nan 0.000 0.448 222 P HA 0.097 nan 4.420 nan 0.000 0.264 222 P C -0.193 177.030 177.300 -0.128 0.000 1.193 222 P CA 0.672 63.721 63.100 -0.085 0.000 0.763 222 P CB 0.191 31.852 31.700 -0.065 0.000 0.810 223 N N 0.903 119.524 118.700 -0.132 0.000 2.753 223 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 223 N C -0.348 174.940 175.510 -0.369 0.000 1.097 223 N CA 0.229 53.170 53.050 -0.181 0.000 0.786 223 N CB -0.519 37.877 38.487 -0.152 0.000 1.137 223 N HN 0.412 nan 8.380 nan 0.000 0.566 224 R N -0.303 119.976 120.500 -0.369 0.000 2.674 224 R HA 0.249 4.589 4.340 -0.000 0.000 0.270 224 R C -2.625 173.546 176.300 -0.215 0.000 1.492 224 R CA -1.144 54.574 56.100 -0.638 0.000 1.624 224 R CB 0.584 30.584 30.300 -0.501 0.000 1.307 224 R HN 0.215 nan 8.270 nan 0.000 0.683 225 P HA 0.004 nan 4.420 nan 0.000 0.269 225 P C 0.485 177.820 177.300 0.058 0.000 1.215 225 P CA 0.049 63.173 63.100 0.041 0.000 0.780 225 P CB 0.815 32.551 31.700 0.059 0.000 0.898 226 G N 2.723 111.533 108.800 0.017 0.000 2.305 226 G HA2 0.242 4.202 3.960 -0.000 0.000 0.243 226 G HA3 0.242 4.202 3.960 -0.000 0.000 0.243 226 G C 0.028 174.849 174.900 -0.131 0.000 1.288 226 G CA -0.351 44.693 45.100 -0.094 0.000 0.901 226 G HN 0.377 nan 8.290 nan 0.000 0.516 227 I N 2.383 122.681 120.570 -0.454 0.000 2.359 227 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 227 I C -0.600 175.278 176.117 -0.398 0.000 0.987 227 I CA -0.996 60.009 61.300 -0.492 0.000 1.225 227 I CB 0.930 38.206 38.000 -1.206 0.000 1.366 227 I HN 0.346 nan 8.210 nan 0.000 0.466 228 Y N 2.649 122.857 120.300 -0.153 0.000 2.524 228 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 228 Y C 0.711 176.616 175.900 0.008 0.000 1.012 228 Y CA -1.046 57.024 58.100 -0.051 0.000 1.068 228 Y CB 1.457 39.884 38.460 -0.055 0.000 1.249 228 Y HN 0.377 nan 8.280 nan 0.000 0.468 229 T N 3.076 117.752 114.554 0.204 0.000 2.737 229 T HA 0.161 4.511 4.350 -0.000 0.000 0.296 229 T C 0.203 175.015 174.700 0.186 0.000 0.922 229 T CA -0.577 61.624 62.100 0.168 0.000 1.079 229 T CB -0.118 68.811 68.868 0.102 0.000 0.892 229 T HN 0.408 nan 8.240 nan 0.000 0.514 230 R N 3.902 124.509 120.500 0.178 0.000 2.446 230 R HA 0.086 4.426 4.340 -0.000 0.000 0.314 230 R C 0.933 177.387 176.300 0.257 0.000 1.003 230 R CA -0.193 56.015 56.100 0.180 0.000 1.018 230 R CB 0.067 30.460 30.300 0.154 0.000 0.945 230 R HN 0.495 nan 8.270 nan 0.000 0.419 231 V N 3.848 123.893 119.914 0.219 0.000 2.295 231 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 231 V C 2.473 178.710 176.094 0.239 0.000 1.049 231 V CA 2.402 64.844 62.300 0.237 0.000 1.024 231 V CB -0.779 31.142 31.823 0.163 0.000 0.648 231 V HN 1.018 nan 8.190 nan 0.000 0.447 232 T N -1.523 113.162 114.554 0.218 0.000 2.685 232 T HA -0.396 3.954 4.350 -0.000 0.000 0.268 232 T C 1.850 176.608 174.700 0.096 0.000 1.034 232 T CA 2.324 64.512 62.100 0.147 0.000 1.149 232 T CB -0.853 68.092 68.868 0.128 0.000 0.860 232 T HN 0.476 nan 8.240 nan 0.000 0.449 233 Y N 1.498 121.771 120.300 -0.045 0.000 2.315 233 Y HA -0.074 4.476 4.550 -0.000 0.000 0.288 233 Y C 1.142 176.783 175.900 -0.432 0.000 1.154 233 Y CA 0.803 58.744 58.100 -0.265 0.000 1.229 233 Y CB -0.256 37.968 38.460 -0.392 0.000 0.980 233 Y HN 0.354 nan 8.280 nan 0.000 0.540 234 Y N -1.375 119.095 120.300 0.283 0.000 2.660 234 Y HA 0.181 4.731 4.550 -0.000 0.000 0.254 234 Y C 1.492 177.500 175.900 0.180 0.000 1.176 234 Y CA -0.499 57.770 58.100 0.282 0.000 1.195 234 Y CB -0.181 38.479 38.460 0.333 0.000 1.190 234 Y HN -0.007 nan 8.280 nan 0.000 0.535 235 L N -0.379 120.919 121.223 0.125 0.000 2.013 235 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 235 L C 1.673 178.481 176.870 -0.103 0.000 1.073 235 L CA 1.573 56.364 54.840 -0.082 0.000 0.753 235 L CB -0.258 41.753 42.059 -0.080 0.000 0.890 235 L HN 0.219 nan 8.230 nan 0.000 0.432 236 D N -0.887 119.532 120.400 0.032 0.000 2.123 236 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 236 D C 1.686 177.964 176.300 -0.035 0.000 0.992 236 D CA 1.238 55.272 54.000 0.056 0.000 0.833 236 D CB -0.286 40.541 40.800 0.045 0.000 0.954 236 D HN 0.437 nan 8.370 nan 0.000 0.455 237 W N 1.260 122.482 121.300 -0.131 0.000 2.381 237 W HA -0.026 4.634 4.660 -0.000 0.000 0.301 237 W C 2.063 178.559 176.519 -0.038 0.000 1.205 237 W CA 0.908 58.133 57.345 -0.200 0.000 1.285 237 W CB -0.372 29.131 29.460 0.070 0.000 1.133 237 W HN -0.121 nan 8.180 nan 0.000 0.521 238 I N -0.519 120.043 120.570 -0.013 0.000 2.286 238 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 238 I C 1.893 177.859 176.117 -0.252 0.000 1.115 238 I CA 1.654 62.823 61.300 -0.219 0.000 1.392 238 I CB -0.729 37.209 38.000 -0.104 0.000 1.065 238 I HN 0.034 nan 8.210 nan 0.000 0.418 239 H N -1.495 117.499 119.070 -0.128 0.000 2.555 239 H HA -0.065 4.491 4.556 -0.000 0.000 0.269 239 H C 1.672 176.894 175.328 -0.176 0.000 0.988 239 H CA 0.066 56.029 56.048 -0.142 0.000 1.178 239 H CB 0.147 29.878 29.762 -0.052 0.000 1.373 239 H HN 0.304 nan 8.280 nan 0.000 0.588 240 H N -1.085 117.770 119.070 -0.359 0.000 2.521 240 H HA -0.080 4.476 4.556 -0.000 0.000 0.286 240 H C 0.665 175.455 175.328 -0.896 0.000 1.034 240 H CA 1.152 56.823 56.048 -0.628 0.000 1.278 240 H CB 0.246 29.489 29.762 -0.864 0.000 1.386 240 H HN 0.499 nan 8.280 nan 0.000 0.567 241 Y N -2.216 117.851 120.300 -0.388 0.000 2.769 241 Y HA 0.207 4.757 4.550 -0.000 0.000 0.266 241 Y C 0.791 176.210 175.900 -0.803 0.000 1.091 241 Y CA -0.218 57.532 58.100 -0.583 0.000 1.272 241 Y CB 0.457 38.422 38.460 -0.826 0.000 1.469 241 Y HN -0.280 nan 8.280 nan 0.000 0.475 242 V N 5.623 125.111 119.914 -0.710 0.000 2.405 242 V HA 0.150 4.270 4.120 -0.000 0.000 0.264 242 V C -2.053 173.816 176.094 -0.374 0.000 1.048 242 V CA -1.895 59.928 62.300 -0.795 0.000 0.966 242 V CB 0.091 31.570 31.823 -0.572 0.000 1.015 242 V HN 0.025 nan 8.190 nan 0.000 0.477 243 P HA 0.154 nan 4.420 nan 0.000 0.269 243 P C -0.386 176.842 177.300 -0.120 0.000 1.215 243 P CA -0.404 62.572 63.100 -0.206 0.000 0.780 243 P CB 0.893 32.519 31.700 -0.124 0.000 0.898 244 K N 0.000 120.315 120.400 -0.141 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 244 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543