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 1eaw_1_C DATA FIRST_RESID 16 DATA SEQUENCE VVGGTDADEG EWPWQVSLHA LGQGHIcGAS LISPNWLVSA AHcYDPTQWT DATA SEQUENCE AFLGLHDQSQ RAPGVQERRL KRIISHPFFN DFTFDYDIAL LELEKPAEYS DATA SEQUENCE SMVRPICLPD ASHVFPAGKA IWVTGWGHTQ YGGXTGALIL QKGEIRVINQ DATA SEQUENCE TTcENLLPQQ ITPRMMcVFL GGVDScQGDS GGPLSSVEDG RIFQAGVVSW DATA SEQUENCE GDXGcQRNKP GVYTRLPLFR DWIKENTGV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.316 62.300 0.026 0.000 1.235 16 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 17 V N 3.321 123.265 119.914 0.051 0.000 2.409 17 V HA 0.822 4.942 4.120 -0.001 0.000 0.291 17 V C 1.019 177.140 176.094 0.045 0.000 1.020 17 V CA 0.799 63.133 62.300 0.056 0.000 0.848 17 V CB 1.183 33.054 31.823 0.080 0.000 0.990 17 V HN 1.566 nan 8.190 nan 0.000 0.430 18 G N 3.717 112.538 108.800 0.036 0.000 2.176 18 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.232 18 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.232 18 G C 0.569 175.485 174.900 0.027 0.000 0.986 18 G CA 0.175 45.291 45.100 0.027 0.000 0.643 18 G HN 1.249 nan 8.290 nan 0.000 0.522 19 G N -1.088 107.729 108.800 0.030 0.000 2.514 19 G HA2 0.689 4.649 3.960 -0.001 0.000 0.245 19 G HA3 0.689 4.649 3.960 -0.001 0.000 0.245 19 G C 0.241 175.175 174.900 0.056 0.000 1.488 19 G CA 1.085 46.210 45.100 0.042 0.000 1.063 19 G HN 1.576 nan 8.290 nan 0.000 0.557 20 T N -1.781 112.818 114.554 0.074 0.000 2.893 20 T HA 0.320 4.669 4.350 -0.001 0.000 0.337 20 T C -1.747 172.993 174.700 0.067 0.000 1.587 20 T CA -0.577 61.568 62.100 0.075 0.000 1.066 20 T CB 1.434 70.367 68.868 0.109 0.000 1.414 20 T HN 0.326 nan 8.240 nan 0.000 0.488 21 D N 2.209 122.637 120.400 0.047 0.000 2.662 21 D HA 0.414 5.054 4.640 -0.001 0.000 0.233 21 D C 0.443 176.791 176.300 0.081 0.000 1.129 21 D CA 1.086 55.107 54.000 0.036 0.000 0.851 21 D CB 0.610 41.439 40.800 0.049 0.000 1.152 21 D HN 0.835 nan 8.370 nan 0.000 0.507 22 A N 3.579 126.442 122.820 0.071 0.000 2.354 22 A HA 0.217 4.536 4.320 -0.001 0.000 0.269 22 A C 0.067 177.792 177.584 0.235 0.000 1.109 22 A CA -0.562 51.584 52.037 0.183 0.000 0.800 22 A CB 0.541 19.664 19.000 0.205 0.000 1.045 22 A HN 0.465 nan 8.150 nan 0.000 0.489 23 D N 2.394 122.874 120.400 0.134 0.000 2.313 23 D HA 0.151 4.791 4.640 -0.001 0.000 0.239 23 D C 0.027 176.309 176.300 -0.030 0.000 1.142 23 D CA 0.093 54.126 54.000 0.054 0.000 0.847 23 D CB 0.940 41.720 40.800 -0.033 0.000 1.082 23 D HN 0.732 nan 8.370 nan 0.000 0.480 24 E N 1.196 121.294 120.200 -0.169 0.000 3.056 24 E HA -0.028 4.322 4.350 -0.001 0.000 0.264 24 E C 0.881 177.361 176.600 -0.199 0.000 0.899 24 E CA 0.446 56.657 56.400 -0.315 0.000 0.966 24 E CB 0.155 29.466 29.700 -0.647 0.000 0.913 24 E HN 0.717 nan 8.360 nan 0.000 0.522 25 G N 3.313 112.016 108.800 -0.162 0.000 2.279 25 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.223 25 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.223 25 G C 0.845 175.532 174.900 -0.356 0.000 1.015 25 G CA 0.327 45.301 45.100 -0.210 0.000 0.621 25 G HN 0.637 nan 8.290 nan 0.000 0.506 26 E N -0.331 119.603 120.200 -0.443 0.000 2.048 26 E HA -0.143 4.207 4.350 -0.001 0.000 0.202 26 E C 0.641 176.494 176.600 -1.246 0.000 1.021 26 E CA 1.850 57.739 56.400 -0.852 0.000 0.825 26 E CB -0.110 28.985 29.700 -1.009 0.000 0.756 26 E HN 0.695 nan 8.360 nan 0.000 0.454 27 W N 0.738 121.663 121.300 -0.625 0.000 1.967 27 W HA 0.316 4.976 4.660 -0.001 0.000 0.296 27 W C -1.924 173.907 176.519 -1.148 0.000 0.817 27 W CA -1.747 54.902 57.345 -1.161 0.000 1.981 27 W CB 0.849 29.938 29.460 -0.618 0.000 2.207 27 W HN 0.125 nan 8.180 nan 0.000 0.374 28 P HA -0.168 nan 4.420 nan 0.000 0.231 28 P C 0.572 177.742 177.300 -0.217 0.000 1.158 28 P CA 1.371 64.211 63.100 -0.433 0.000 0.763 28 P CB -0.010 31.503 31.700 -0.312 0.000 0.805 29 W N -0.829 120.538 121.300 0.111 0.000 3.114 29 W HA 0.379 5.039 4.660 -0.000 0.000 0.279 29 W C 0.704 177.319 176.519 0.160 0.000 1.277 29 W CA -0.490 56.917 57.345 0.103 0.000 1.630 29 W CB -1.401 28.103 29.460 0.074 0.000 1.087 29 W HN -0.177 nan 8.180 nan 0.000 0.637 30 Q N 2.556 122.408 119.800 0.087 0.000 2.300 30 Q HA 0.320 4.659 4.340 -0.001 0.000 0.280 30 Q C -0.752 175.433 176.000 0.309 0.000 1.033 30 Q CA 0.297 56.232 55.803 0.220 0.000 0.903 30 Q CB 0.911 29.689 28.738 0.067 0.000 1.195 30 Q HN 0.126 nan 8.270 nan 0.000 0.386 31 V N 3.121 123.255 119.914 0.367 0.000 2.735 31 V HA 0.538 4.657 4.120 -0.001 0.000 0.310 31 V C -0.573 175.767 176.094 0.410 0.000 1.061 31 V CA -0.951 61.569 62.300 0.368 0.000 0.913 31 V CB 2.048 34.038 31.823 0.279 0.000 1.005 31 V HN 0.792 nan 8.190 nan 0.000 0.428 32 S N 3.739 119.615 115.700 0.293 0.000 2.462 32 S HA 0.736 5.206 4.470 -0.001 0.000 0.294 32 S C -0.870 173.926 174.600 0.326 0.000 1.144 32 S CA -0.475 57.785 58.200 0.099 0.000 1.088 32 S CB 0.491 63.360 63.200 -0.552 0.000 1.009 32 S HN 0.593 nan 8.310 nan 0.000 0.484 33 L N 6.232 127.660 121.223 0.340 0.000 2.316 33 L HA 0.474 4.813 4.340 -0.001 0.000 0.280 33 L C -0.054 177.044 176.870 0.380 0.000 1.006 33 L CA -0.554 54.540 54.840 0.423 0.000 0.836 33 L CB 0.980 43.260 42.059 0.369 0.000 1.221 33 L HN 0.698 nan 8.230 nan 0.000 0.418 34 H N 2.283 121.590 119.070 0.396 0.000 2.472 34 H HA 0.655 5.211 4.556 -0.001 0.000 0.335 34 H C -0.422 174.989 175.328 0.140 0.000 1.136 34 H CA -0.624 55.562 56.048 0.231 0.000 1.264 34 H CB 2.229 32.114 29.762 0.205 0.000 1.486 34 H HN 0.627 nan 8.280 nan 0.000 0.517 35 A N 3.089 125.878 122.820 -0.052 0.000 2.365 35 A HA 0.417 4.736 4.320 -0.001 0.000 0.318 35 A C -0.211 177.264 177.584 -0.182 0.000 1.091 35 A CA -0.817 50.986 52.037 -0.389 0.000 0.763 35 A CB 0.864 19.327 19.000 -0.896 0.000 1.248 35 A HN 0.634 nan 8.150 nan 0.000 0.442 36 L N 1.693 122.814 121.223 -0.170 0.000 2.540 36 L HA 0.283 4.623 4.340 -0.001 0.000 0.276 36 L C 1.595 178.408 176.870 -0.096 0.000 1.212 36 L CA 1.212 55.999 54.840 -0.089 0.000 0.893 36 L CB -0.170 41.842 42.059 -0.078 0.000 1.138 36 L HN 1.316 nan 8.230 nan 0.000 0.491 37 G N 1.858 110.627 108.800 -0.052 0.000 2.175 37 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.265 37 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.265 37 G C 0.899 175.763 174.900 -0.059 0.000 0.979 37 G CA 0.524 45.595 45.100 -0.048 0.000 0.663 37 G HN 0.690 nan 8.290 nan 0.000 0.533 38 Q N -1.000 118.755 119.800 -0.075 0.000 2.477 38 Q HA 0.395 4.734 4.340 -0.001 0.000 0.252 38 Q C 1.584 177.552 176.000 -0.053 0.000 0.869 38 Q CA 1.328 57.076 55.803 -0.092 0.000 0.969 38 Q CB 0.648 29.279 28.738 -0.178 0.000 1.144 38 Q HN 1.742 nan 8.270 nan 0.000 0.577 39 G N 1.530 110.339 108.800 0.015 0.000 2.693 39 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.226 39 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.226 39 G C -0.466 174.355 174.900 -0.133 0.000 1.354 39 G CA 0.032 45.206 45.100 0.124 0.000 0.873 39 G HN 0.517 nan 8.290 nan 0.000 0.562 40 H N 0.033 118.779 119.070 -0.540 0.000 3.094 40 H HA 0.382 4.938 4.556 -0.001 0.000 0.320 40 H C 1.499 176.665 175.328 -0.270 0.000 1.000 40 H CA 1.389 56.990 56.048 -0.745 0.000 1.413 40 H CB 0.102 29.490 29.762 -0.623 0.000 1.405 40 H HN 0.524 nan 8.280 nan 0.000 0.586 41 I N 2.392 122.458 120.570 -0.840 0.000 4.046 41 I HA 0.111 4.281 4.170 -0.001 0.000 0.285 41 I C -0.048 175.725 176.117 -0.574 0.000 1.183 41 I CA 0.237 61.194 61.300 -0.571 0.000 1.337 41 I CB 0.579 38.487 38.000 -0.154 0.000 1.478 41 I HN 0.462 nan 8.210 nan 0.000 0.452 42 c N 0.536 118.959 118.600 -0.294 0.000 3.173 42 c HA 0.716 5.286 4.570 -0.001 0.000 0.310 42 c C 0.519 174.777 174.090 0.280 0.000 1.306 42 c CA -0.888 55.438 56.329 -0.005 0.000 1.426 42 c CB 1.174 43.623 42.510 -0.102 0.000 1.800 42 c HN 0.470 nan 8.230 nan 0.000 0.470 43 G N 0.233 109.219 108.800 0.309 0.000 2.531 43 G HA2 0.857 4.816 3.960 -0.001 0.000 0.313 43 G HA3 0.857 4.816 3.960 -0.001 0.000 0.313 43 G C -0.811 174.237 174.900 0.247 0.000 1.238 43 G CA 0.196 45.505 45.100 0.348 0.000 0.994 43 G HN 1.524 nan 8.290 nan 0.000 0.493 44 A N -0.809 122.168 122.820 0.263 0.000 2.601 44 A HA 0.745 5.064 4.320 -0.001 0.000 0.291 44 A C -0.339 177.392 177.584 0.245 0.000 1.075 44 A CA -0.075 52.092 52.037 0.218 0.000 0.671 44 A CB 0.994 20.107 19.000 0.188 0.000 1.277 44 A HN 1.781 nan 8.150 nan 0.000 0.417 45 S N 0.091 115.925 115.700 0.223 0.000 2.501 45 S HA 0.685 5.154 4.470 -0.001 0.000 0.301 45 S C -0.680 174.060 174.600 0.234 0.000 1.096 45 S CA -0.615 57.741 58.200 0.260 0.000 1.063 45 S CB 1.439 64.769 63.200 0.216 0.000 1.042 45 S HN 1.571 nan 8.310 nan 0.000 0.494 46 L N 3.485 124.872 121.223 0.273 0.000 2.265 46 L HA 0.543 4.883 4.340 -0.001 0.000 0.288 46 L C 0.261 177.247 176.870 0.194 0.000 1.058 46 L CA -0.249 54.732 54.840 0.235 0.000 0.809 46 L CB 0.419 42.624 42.059 0.243 0.000 1.179 46 L HN 0.894 nan 8.230 nan 0.000 0.429 47 I N 0.270 120.952 120.570 0.186 0.000 4.327 47 I HA 0.472 4.641 4.170 -0.001 0.000 0.331 47 I C 0.301 176.523 176.117 0.176 0.000 1.348 47 I CA -0.003 61.381 61.300 0.141 0.000 1.152 47 I CB 0.501 38.571 38.000 0.117 0.000 1.151 47 I HN 0.501 nan 8.210 nan 0.000 0.410 48 S N 0.366 116.217 115.700 0.252 0.000 2.656 48 S HA 0.470 4.940 4.470 -0.001 0.000 0.273 48 S C -2.337 172.444 174.600 0.302 0.000 1.168 48 S CA -0.553 57.818 58.200 0.284 0.000 0.817 48 S CB 1.855 65.240 63.200 0.309 0.000 1.146 48 S HN -0.177 nan 8.310 nan 0.000 0.475 49 P HA 0.042 nan 4.420 nan 0.000 0.221 49 P C -0.050 177.298 177.300 0.081 0.000 1.150 49 P CA 1.092 64.249 63.100 0.095 0.000 0.800 49 P CB -0.003 31.673 31.700 -0.040 0.000 0.787 50 N N -4.272 114.491 118.700 0.105 0.000 2.184 50 N HA 0.149 4.888 4.740 -0.001 0.000 0.234 50 N C -0.907 174.459 175.510 -0.240 0.000 1.282 50 N CA -0.327 52.683 53.050 -0.065 0.000 0.877 50 N CB -0.146 38.257 38.487 -0.140 0.000 1.184 50 N HN 0.097 nan 8.380 nan 0.000 0.510 51 W N 0.706 122.021 121.300 0.025 0.000 2.819 51 W HA 0.683 5.343 4.660 -0.000 0.000 0.337 51 W C -0.725 175.815 176.519 0.034 0.000 1.077 51 W CA -0.596 56.753 57.345 0.007 0.000 1.226 51 W CB 1.509 30.961 29.460 -0.013 0.000 1.419 51 W HN -0.255 nan 8.180 nan 0.000 0.502 52 L N 2.412 123.791 121.223 0.259 0.000 2.371 52 L HA 0.730 5.070 4.340 -0.001 0.000 0.262 52 L C -0.828 176.152 176.870 0.184 0.000 1.006 52 L CA -1.494 53.458 54.840 0.188 0.000 0.818 52 L CB 1.955 44.083 42.059 0.115 0.000 1.354 52 L HN -0.021 nan 8.230 nan 0.000 0.415 53 V N 1.060 121.074 119.914 0.167 0.000 2.384 53 V HA 0.514 4.634 4.120 -0.001 0.000 0.287 53 V C -0.026 176.147 176.094 0.132 0.000 1.020 53 V CA -0.077 62.316 62.300 0.156 0.000 0.850 53 V CB 1.503 33.425 31.823 0.164 0.000 0.987 53 V HN 0.853 nan 8.190 nan 0.000 0.436 54 S N 3.860 119.618 115.700 0.097 0.000 2.841 54 S HA 0.934 5.403 4.470 -0.001 0.000 0.318 54 S C -0.046 174.597 174.600 0.072 0.000 1.127 54 S CA 0.147 58.407 58.200 0.099 0.000 0.883 54 S CB 1.884 65.153 63.200 0.116 0.000 1.271 54 S HN 1.015 nan 8.310 nan 0.000 0.567 55 A N 0.093 122.942 122.820 0.047 0.000 2.242 55 A HA 0.829 5.148 4.320 -0.001 0.000 0.304 55 A C 1.052 178.570 177.584 -0.109 0.000 1.100 55 A CA 0.107 52.098 52.037 -0.076 0.000 0.860 55 A CB 0.154 19.017 19.000 -0.229 0.000 1.168 55 A HN 1.240 nan 8.150 nan 0.000 0.503 56 A N -0.300 122.333 122.820 -0.311 0.000 1.862 56 A HA 0.031 4.351 4.320 -0.001 0.000 0.211 56 A C 1.751 179.127 177.584 -0.346 0.000 1.220 56 A CA 1.238 52.972 52.037 -0.506 0.000 0.616 56 A CB -1.251 16.842 19.000 -1.512 0.000 0.878 56 A HN 1.089 nan 8.150 nan 0.000 0.453 57 H N -0.788 118.144 119.070 -0.230 0.000 2.538 57 H HA -0.150 4.405 4.556 -0.001 0.000 0.294 57 H C 1.619 176.917 175.328 -0.050 0.000 1.083 57 H CA 1.415 57.492 56.048 0.049 0.000 1.233 57 H CB -0.996 28.857 29.762 0.152 0.000 1.360 57 H HN 0.391 nan 8.280 nan 0.000 0.571 58 c N 0.368 118.670 118.600 -0.497 0.000 2.500 58 c HA 0.144 4.714 4.570 -0.001 0.000 0.273 58 c C 0.439 173.981 174.090 -0.913 0.000 1.428 58 c CA -0.082 55.806 56.329 -0.734 0.000 1.766 58 c CB -1.304 40.538 42.510 -1.113 0.000 1.817 58 c HN 0.461 nan 8.230 nan 0.000 0.543 59 Y N -1.334 118.958 120.300 -0.013 0.000 2.665 59 Y HA 0.384 4.933 4.550 -0.001 0.000 0.336 59 Y C 0.045 176.044 175.900 0.164 0.000 1.085 59 Y CA -1.499 56.655 58.100 0.090 0.000 1.096 59 Y CB -0.148 38.218 38.460 -0.157 0.000 1.301 59 Y HN -0.285 nan 8.280 nan 0.000 0.493 60 D N 3.641 124.240 120.400 0.332 0.000 2.793 60 D HA -0.066 4.574 4.640 -0.001 0.000 0.230 60 D C -1.361 175.151 176.300 0.353 0.000 1.139 60 D CA -0.535 53.612 54.000 0.245 0.000 0.838 60 D CB 0.824 41.719 40.800 0.159 0.000 1.149 60 D HN 0.308 nan 8.370 nan 0.000 0.526 61 P HA -0.172 nan 4.420 nan 0.000 0.218 61 P C 1.187 178.615 177.300 0.213 0.000 1.149 61 P CA 1.303 64.538 63.100 0.225 0.000 0.817 61 P CB -0.221 31.513 31.700 0.057 0.000 0.785 62 T N -2.794 111.842 114.554 0.135 0.000 2.969 62 T HA -0.150 4.200 4.350 -0.001 0.000 0.271 62 T C 1.428 176.176 174.700 0.079 0.000 1.127 62 T CA 1.108 63.258 62.100 0.085 0.000 1.102 62 T CB -0.615 68.286 68.868 0.054 0.000 0.855 62 T HN 0.145 nan 8.240 nan 0.000 0.536 63 Q N -1.201 118.659 119.800 0.101 0.000 2.149 63 Q HA 0.267 4.606 4.340 -0.001 0.000 0.221 63 Q C -0.686 175.296 176.000 -0.031 0.000 0.807 63 Q CA -0.186 55.617 55.803 0.002 0.000 1.000 63 Q CB 0.371 29.060 28.738 -0.082 0.000 1.157 63 Q HN 0.652 nan 8.270 nan 0.000 0.487 64 W N 0.960 122.304 121.300 0.072 0.000 2.516 64 W HA 0.529 5.189 4.660 -0.000 0.000 0.343 64 W C 0.083 176.659 176.519 0.094 0.000 1.094 64 W CA -0.149 57.261 57.345 0.108 0.000 1.250 64 W CB 1.729 31.277 29.460 0.147 0.000 1.308 64 W HN -0.352 nan 8.180 nan 0.000 0.588 65 T N 1.541 116.359 114.554 0.440 0.000 2.993 65 T HA 0.651 5.001 4.350 -0.001 0.000 0.312 65 T C -1.018 173.896 174.700 0.356 0.000 1.115 65 T CA -0.587 61.681 62.100 0.281 0.000 1.027 65 T CB 1.328 70.317 68.868 0.202 0.000 1.116 65 T HN 0.472 nan 8.240 nan 0.000 0.464 66 A N 2.267 125.198 122.820 0.184 0.000 2.340 66 A HA 0.915 5.234 4.320 -0.001 0.000 0.331 66 A C -1.458 176.171 177.584 0.075 0.000 1.140 66 A CA -0.545 51.633 52.037 0.235 0.000 0.801 66 A CB 0.679 19.771 19.000 0.153 0.000 1.234 66 A HN 0.682 nan 8.150 nan 0.000 0.469 67 F N 1.286 121.303 119.950 0.112 0.000 2.460 67 F HA 0.512 5.038 4.527 -0.001 0.000 0.341 67 F C -0.155 175.700 175.800 0.092 0.000 1.130 67 F CA -0.300 57.734 58.000 0.057 0.000 0.962 67 F CB 1.686 40.679 39.000 -0.013 0.000 1.171 67 F HN 0.378 nan 8.300 nan 0.000 0.436 68 L N 2.154 123.494 121.223 0.195 0.000 2.344 68 L HA 0.682 5.022 4.340 -0.001 0.000 0.272 68 L C 1.133 178.114 176.870 0.185 0.000 1.035 68 L CA -0.870 54.081 54.840 0.184 0.000 0.807 68 L CB 1.382 43.518 42.059 0.128 0.000 1.237 68 L HN 0.847 nan 8.230 nan 0.000 0.442 69 G N 1.553 110.458 108.800 0.176 0.000 2.180 69 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.263 69 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.263 69 G C -0.228 174.799 174.900 0.212 0.000 0.989 69 G CA 0.087 45.277 45.100 0.151 0.000 0.692 69 G HN 0.412 nan 8.290 nan 0.000 0.526 70 L N 0.040 121.439 121.223 0.292 0.000 2.360 70 L HA 0.685 5.025 4.340 -0.001 0.000 0.276 70 L C 1.139 178.308 176.870 0.498 0.000 1.121 70 L CA 0.361 55.393 54.840 0.321 0.000 0.845 70 L CB 1.061 43.239 42.059 0.199 0.000 1.143 70 L HN 0.300 nan 8.230 nan 0.000 0.452 71 H N 1.623 120.870 119.070 0.295 0.000 2.426 71 H HA 0.291 4.846 4.556 -0.001 0.000 0.286 71 H C -0.579 174.980 175.328 0.386 0.000 0.990 71 H CA 0.388 56.618 56.048 0.304 0.000 1.237 71 H CB 0.612 30.463 29.762 0.148 0.000 1.466 71 H HN 0.688 nan 8.280 nan 0.000 0.525 72 D N -0.029 120.524 120.400 0.256 0.000 2.481 72 D HA 0.120 4.759 4.640 -0.001 0.000 0.246 72 D C 0.519 176.827 176.300 0.013 0.000 1.109 72 D CA -0.406 53.679 54.000 0.141 0.000 0.845 72 D CB 1.459 42.335 40.800 0.126 0.000 1.160 72 D HN 0.041 nan 8.370 nan 0.000 0.534 73 Q N 1.444 121.201 119.800 -0.071 0.000 2.217 73 Q HA -0.147 4.192 4.340 -0.001 0.000 0.209 73 Q C 1.365 177.280 176.000 -0.142 0.000 0.988 73 Q CA 1.378 57.042 55.803 -0.232 0.000 0.878 73 Q CB -0.440 28.176 28.738 -0.203 0.000 0.909 73 Q HN 0.580 nan 8.270 nan 0.000 0.424 74 S N -0.952 114.715 115.700 -0.055 0.000 2.710 74 S HA 0.075 4.545 4.470 -0.001 0.000 0.224 74 S C 0.618 175.205 174.600 -0.022 0.000 0.948 74 S CA -0.153 58.026 58.200 -0.035 0.000 0.949 74 S CB 0.164 63.360 63.200 -0.006 0.000 0.778 74 S HN 0.290 nan 8.310 nan 0.000 0.498 75 Q N 1.653 121.436 119.800 -0.029 0.000 3.449 75 Q HA 0.177 4.517 4.340 -0.001 0.000 0.272 75 Q C -0.156 175.846 176.000 0.002 0.000 0.787 75 Q CA -0.254 55.551 55.803 0.004 0.000 0.904 75 Q CB 0.553 29.318 28.738 0.045 0.000 1.536 75 Q HN 0.702 nan 8.270 nan 0.000 0.387 76 R N 0.737 121.211 120.500 -0.044 0.000 4.739 76 R HA 0.499 4.839 4.340 -0.001 0.000 0.203 76 R C -0.092 176.295 176.300 0.145 0.000 2.125 76 R CA 0.754 56.858 56.100 0.007 0.000 1.743 76 R CB -0.462 29.767 30.300 -0.119 0.000 1.271 76 R HN 0.308 nan 8.270 nan 0.000 0.746 77 A N 0.105 122.965 122.820 0.067 0.000 2.435 77 A HA -0.073 4.247 4.320 -0.001 0.000 0.686 77 A C -2.546 175.068 177.584 0.050 0.000 0.138 77 A CA -1.041 51.029 52.037 0.056 0.000 0.024 77 A CB -1.381 17.661 19.000 0.070 0.000 3.974 77 A HN 0.481 nan 8.150 nan 0.000 0.548 78 P HA 0.488 nan 4.420 nan 0.000 0.272 78 P C 1.343 178.662 177.300 0.031 0.000 1.223 78 P CA 1.614 64.730 63.100 0.026 0.000 0.784 78 P CB 0.787 32.496 31.700 0.016 0.000 0.923 79 G N 0.300 109.118 108.800 0.030 0.000 2.299 79 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.237 79 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.237 79 G C 0.107 175.038 174.900 0.052 0.000 1.027 79 G CA 0.005 45.126 45.100 0.035 0.000 0.619 79 G HN 0.558 nan 8.290 nan 0.000 0.513 80 V N 2.347 122.302 119.914 0.068 0.000 2.521 80 V HA 0.369 4.488 4.120 -0.001 0.000 0.286 80 V C 0.543 176.666 176.094 0.049 0.000 1.034 80 V CA 0.499 62.858 62.300 0.098 0.000 1.045 80 V CB 1.304 33.221 31.823 0.157 0.000 0.974 80 V HN 0.488 nan 8.190 nan 0.000 0.480 81 Q N 3.723 123.542 119.800 0.031 0.000 2.347 81 Q HA 0.411 4.750 4.340 -0.001 0.000 0.262 81 Q C -0.306 175.590 176.000 -0.174 0.000 0.980 81 Q CA -0.326 55.451 55.803 -0.043 0.000 0.867 81 Q CB 2.223 30.961 28.738 -0.000 0.000 1.242 81 Q HN 0.783 nan 8.270 nan 0.000 0.453 82 E N 3.132 123.147 120.200 -0.309 0.000 2.266 82 E HA 0.300 4.650 4.350 -0.001 0.000 0.277 82 E C -0.763 175.664 176.600 -0.288 0.000 1.018 82 E CA -0.501 55.563 56.400 -0.561 0.000 0.840 82 E CB 0.779 30.094 29.700 -0.642 0.000 1.082 82 E HN 0.353 nan 8.360 nan 0.000 0.395 83 R N 3.327 123.683 120.500 -0.241 0.000 2.584 83 R HA 0.344 4.684 4.340 -0.001 0.000 0.276 83 R C -0.678 175.579 176.300 -0.072 0.000 1.046 83 R CA -0.749 55.279 56.100 -0.121 0.000 0.906 83 R CB 1.766 32.020 30.300 -0.077 0.000 1.215 83 R HN 0.642 nan 8.270 nan 0.000 0.449 84 R N 1.598 122.066 120.500 -0.054 0.000 2.543 84 R HA 0.524 4.864 4.340 -0.001 0.000 0.268 84 R C 0.049 176.335 176.300 -0.024 0.000 1.067 84 R CA -0.663 55.430 56.100 -0.011 0.000 1.142 84 R CB 0.720 31.011 30.300 -0.015 0.000 1.110 84 R HN 0.310 nan 8.270 nan 0.000 0.549 85 L N 1.176 122.400 121.223 0.002 0.000 2.331 85 L HA 0.321 4.661 4.340 -0.001 0.000 0.275 85 L C 1.108 177.929 176.870 -0.081 0.000 1.022 85 L CA -0.406 54.397 54.840 -0.062 0.000 0.812 85 L CB 1.655 43.683 42.059 -0.051 0.000 1.257 85 L HN 0.603 nan 8.230 nan 0.000 0.435 86 K N 1.370 121.674 120.400 -0.159 0.000 2.242 86 K HA 0.188 4.508 4.320 -0.001 0.000 0.200 86 K C 0.335 176.855 176.600 -0.134 0.000 1.050 86 K CA 0.469 56.668 56.287 -0.146 0.000 0.981 86 K CB 0.536 32.916 32.500 -0.200 0.000 0.795 86 K HN 0.571 nan 8.250 nan 0.000 0.477 87 R N -0.247 120.140 120.500 -0.188 0.000 2.687 87 R HA 0.287 4.627 4.340 -0.001 0.000 0.265 87 R C -1.838 174.356 176.300 -0.177 0.000 1.048 87 R CA -0.592 55.425 56.100 -0.138 0.000 0.884 87 R CB 0.719 30.958 30.300 -0.102 0.000 1.258 87 R HN 0.027 nan 8.270 nan 0.000 0.469 88 I N 4.032 124.527 120.570 -0.125 0.000 2.465 88 I HA 0.439 4.609 4.170 -0.001 0.000 0.291 88 I C -0.354 175.729 176.117 -0.057 0.000 1.014 88 I CA -0.893 60.297 61.300 -0.184 0.000 1.093 88 I CB 2.174 40.008 38.000 -0.278 0.000 1.267 88 I HN 0.418 nan 8.210 nan 0.000 0.431 89 I N 4.832 125.398 120.570 -0.006 0.000 2.464 89 I HA 0.197 4.367 4.170 -0.001 0.000 0.277 89 I C 0.363 176.572 176.117 0.153 0.000 1.040 89 I CA -0.314 61.040 61.300 0.090 0.000 1.153 89 I CB 1.550 39.618 38.000 0.114 0.000 1.274 89 I HN 0.605 nan 8.210 nan 0.000 0.469 90 S N 5.335 121.104 115.700 0.115 0.000 2.585 90 S HA 0.119 4.588 4.470 -0.001 0.000 0.273 90 S C 0.110 174.804 174.600 0.156 0.000 1.339 90 S CA -0.304 57.963 58.200 0.112 0.000 1.028 90 S CB 0.685 63.972 63.200 0.146 0.000 0.906 90 S HN 0.604 nan 8.310 nan 0.000 0.528 91 H N 4.994 124.053 119.070 -0.018 0.000 2.955 91 H HA 0.184 4.740 4.556 -0.001 0.000 0.290 91 H C -1.365 173.968 175.328 0.008 0.000 1.047 91 H CA -1.432 54.505 56.048 -0.184 0.000 1.484 91 H CB 1.031 30.487 29.762 -0.511 0.000 1.501 91 H HN 0.557 nan 8.280 nan 0.000 0.521 92 P HA -0.257 nan 4.420 nan 0.000 0.221 92 P C 0.820 178.184 177.300 0.107 0.000 1.153 92 P CA 1.544 64.541 63.100 -0.170 0.000 0.858 92 P CB -0.102 31.350 31.700 -0.413 0.000 0.783 93 F N -2.543 117.443 119.950 0.061 0.000 2.647 93 F HA 0.200 4.727 4.527 -0.001 0.000 0.300 93 F C 1.002 176.845 175.800 0.072 0.000 1.106 93 F CA -1.384 56.558 58.000 -0.097 0.000 1.313 93 F CB 0.068 38.713 39.000 -0.591 0.000 1.007 93 F HN -0.205 nan 8.300 nan 0.000 0.536 94 F N 2.516 122.664 119.950 0.330 0.000 2.529 94 F HA 0.156 4.683 4.527 -0.001 0.000 0.365 94 F C -0.028 175.900 175.800 0.213 0.000 1.102 94 F CA -0.378 57.798 58.000 0.294 0.000 1.271 94 F CB 0.310 39.453 39.000 0.239 0.000 1.120 94 F HN -0.113 nan 8.300 nan 0.000 0.579 95 N N 5.077 123.453 118.700 -0.540 0.000 2.407 95 N HA 0.151 4.891 4.740 -0.001 0.000 0.277 95 N C 0.306 175.314 175.510 -0.836 0.000 0.995 95 N CA -0.396 52.309 53.050 -0.575 0.000 0.903 95 N CB 1.109 39.469 38.487 -0.211 0.000 1.218 95 N HN 0.651 nan 8.380 nan 0.000 0.487 96 D N 2.148 122.144 120.400 -0.673 0.000 2.108 96 D HA -0.180 4.459 4.640 -0.001 0.000 0.190 96 D C 1.310 177.499 176.300 -0.184 0.000 0.995 96 D CA 1.476 55.288 54.000 -0.314 0.000 0.834 96 D CB -0.235 40.511 40.800 -0.090 0.000 0.967 96 D HN 0.607 nan 8.370 nan 0.000 0.446 97 F N 0.661 120.385 119.950 -0.377 0.000 2.234 97 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 97 F C 2.454 177.590 175.800 -1.106 0.000 1.087 97 F CA 1.765 59.440 58.000 -0.542 0.000 1.340 97 F CB -0.064 38.724 39.000 -0.353 0.000 1.031 97 F HN 0.032 nan 8.300 nan 0.000 0.500 98 T N -3.650 110.459 114.554 -0.742 0.000 3.035 98 T HA -0.039 4.311 4.350 -0.001 0.000 0.259 98 T C 0.786 174.897 174.700 -0.981 0.000 1.078 98 T CA 0.738 62.327 62.100 -0.852 0.000 1.132 98 T CB -0.393 68.282 68.868 -0.322 0.000 0.900 98 T HN 0.243 nan 8.240 nan 0.000 0.480 99 F N -0.050 119.770 119.950 -0.216 0.000 2.795 99 F HA -0.065 4.461 4.527 -0.001 0.000 0.297 99 F C 0.094 176.002 175.800 0.180 0.000 0.699 99 F CA -0.495 57.470 58.000 -0.059 0.000 1.384 99 F CB -2.757 35.922 39.000 -0.535 0.000 1.672 99 F HN 0.272 nan 8.300 nan 0.000 0.345 100 D N -0.738 119.805 120.400 0.239 0.000 2.344 100 D HA 0.343 4.983 4.640 -0.001 0.000 0.244 100 D C 0.752 177.294 176.300 0.403 0.000 1.134 100 D CA 0.225 54.354 54.000 0.215 0.000 0.930 100 D CB 0.199 41.095 40.800 0.160 0.000 1.175 100 D HN 0.174 nan 8.370 nan 0.000 0.437 101 Y N -0.888 119.543 120.300 0.217 0.000 3.978 101 Y HA -0.281 4.268 4.550 -0.001 0.000 0.219 101 Y C 0.303 176.274 175.900 0.118 0.000 1.153 101 Y CA 0.611 58.743 58.100 0.053 0.000 1.718 101 Y CB -1.367 37.028 38.460 -0.108 0.000 1.541 101 Y HN 0.352 nan 8.280 nan 0.000 0.640 102 D N 1.748 122.332 120.400 0.307 0.000 2.385 102 D HA 0.389 5.029 4.640 -0.001 0.000 0.260 102 D C 0.108 176.386 176.300 -0.037 0.000 1.326 102 D CA 0.799 54.883 54.000 0.140 0.000 1.023 102 D CB -0.233 40.766 40.800 0.332 0.000 1.083 102 D HN 0.462 nan 8.370 nan 0.000 0.517 103 I N 1.064 121.513 120.570 -0.202 0.000 2.793 103 I HA 0.553 4.723 4.170 -0.001 0.000 0.295 103 I C -2.073 173.965 176.117 -0.131 0.000 1.610 103 I CA -0.481 60.722 61.300 -0.161 0.000 0.986 103 I CB 1.532 39.385 38.000 -0.245 0.000 1.402 103 I HN 0.343 nan 8.210 nan 0.000 0.500 104 A N 6.136 128.963 122.820 0.012 0.000 2.612 104 A HA 0.797 5.117 4.320 -0.001 0.000 0.293 104 A C -2.248 175.414 177.584 0.129 0.000 1.075 104 A CA -0.564 51.529 52.037 0.094 0.000 0.680 104 A CB 1.729 20.680 19.000 -0.082 0.000 1.279 104 A HN 0.570 nan 8.150 nan 0.000 0.411 105 L N 1.013 122.334 121.223 0.164 0.000 2.329 105 L HA 0.665 5.004 4.340 -0.001 0.000 0.279 105 L C -0.965 175.943 176.870 0.065 0.000 1.014 105 L CA -0.538 54.413 54.840 0.186 0.000 0.814 105 L CB 1.539 43.737 42.059 0.232 0.000 1.257 105 L HN 0.586 nan 8.230 nan 0.000 0.424 106 L N 2.445 123.663 121.223 -0.007 0.000 2.333 106 L HA 0.528 4.868 4.340 -0.001 0.000 0.280 106 L C -0.302 176.347 176.870 -0.367 0.000 1.004 106 L CA -0.433 54.265 54.840 -0.236 0.000 0.820 106 L CB 2.095 43.975 42.059 -0.299 0.000 1.247 106 L HN 0.618 nan 8.230 nan 0.000 0.416 107 E N 3.430 123.263 120.200 -0.613 0.000 2.175 107 E HA 0.482 4.831 4.350 -0.001 0.000 0.278 107 E C -0.885 175.391 176.600 -0.541 0.000 0.969 107 E CA -0.695 55.108 56.400 -0.996 0.000 0.796 107 E CB 1.385 30.335 29.700 -1.251 0.000 1.104 107 E HN 0.478 nan 8.360 nan 0.000 0.395 108 L N 3.099 124.039 121.223 -0.471 0.000 2.472 108 L HA 0.147 4.486 4.340 -0.001 0.000 0.260 108 L C 1.511 178.239 176.870 -0.236 0.000 1.209 108 L CA 0.154 54.840 54.840 -0.257 0.000 0.817 108 L CB 0.467 42.419 42.059 -0.178 0.000 1.106 108 L HN 0.745 nan 8.230 nan 0.000 0.479 109 E N 0.333 120.443 120.200 -0.149 0.000 2.364 109 E HA 0.035 4.384 4.350 -0.001 0.000 0.196 109 E C -0.133 176.410 176.600 -0.096 0.000 0.990 109 E CA 0.327 56.657 56.400 -0.117 0.000 0.886 109 E CB 0.659 30.311 29.700 -0.081 0.000 0.866 109 E HN 0.393 nan 8.360 nan 0.000 0.493 110 K N 1.035 121.380 120.400 -0.092 0.000 2.482 110 K HA 0.373 4.692 4.320 -0.001 0.000 0.251 110 K C -2.854 173.705 176.600 -0.069 0.000 0.936 110 K CA -2.701 53.543 56.287 -0.072 0.000 0.791 110 K CB 2.083 34.547 32.500 -0.060 0.000 1.213 110 K HN -0.174 nan 8.250 nan 0.000 0.428 111 P HA 0.039 nan 4.420 nan 0.000 0.263 111 P C -1.159 176.116 177.300 -0.043 0.000 1.195 111 P CA -0.064 63.004 63.100 -0.053 0.000 0.762 111 P CB 0.812 32.477 31.700 -0.058 0.000 0.799 112 A N 3.747 126.560 122.820 -0.013 0.000 2.425 112 A HA 0.167 4.487 4.320 -0.001 0.000 0.249 112 A C 0.242 177.824 177.584 -0.004 0.000 1.084 112 A CA -0.234 51.819 52.037 0.027 0.000 0.781 112 A CB 0.003 19.069 19.000 0.108 0.000 1.019 112 A HN 0.519 nan 8.150 nan 0.000 0.490 113 E N 0.741 120.954 120.200 0.022 0.000 2.249 113 E HA 0.338 4.688 4.350 -0.001 0.000 0.280 113 E C -0.963 175.734 176.600 0.162 0.000 1.016 113 E CA -0.087 56.312 56.400 -0.001 0.000 0.830 113 E CB 1.021 30.724 29.700 0.005 0.000 1.081 113 E HN 0.706 nan 8.360 nan 0.000 0.395 114 Y N 1.022 121.339 120.300 0.027 0.000 2.295 114 Y HA 0.272 4.821 4.550 -0.001 0.000 0.331 114 Y C 1.067 176.980 175.900 0.022 0.000 1.311 114 Y CA -0.350 57.770 58.100 0.033 0.000 1.430 114 Y CB 1.339 39.821 38.460 0.037 0.000 1.339 114 Y HN 0.654 nan 8.280 nan 0.000 0.552 115 S N -1.968 113.849 115.700 0.195 0.000 2.653 115 S HA -0.018 4.452 4.470 -0.001 0.000 0.264 115 S C 0.302 174.924 174.600 0.036 0.000 1.070 115 S CA -0.418 57.838 58.200 0.092 0.000 0.885 115 S CB 0.238 63.480 63.200 0.070 0.000 1.157 115 S HN 0.746 nan 8.310 nan 0.000 0.479 116 S N 0.465 116.169 115.700 0.007 0.000 2.419 116 S HA -0.114 4.356 4.470 -0.001 0.000 0.235 116 S C 1.524 176.089 174.600 -0.058 0.000 1.019 116 S CA 1.666 59.847 58.200 -0.033 0.000 0.982 116 S CB -0.822 62.355 63.200 -0.039 0.000 0.789 116 S HN 0.624 nan 8.310 nan 0.000 0.490 117 M N 0.521 120.104 119.600 -0.029 0.000 2.534 117 M HA 0.274 4.753 4.480 -0.001 0.000 0.263 117 M C -0.375 175.917 176.300 -0.013 0.000 1.152 117 M CA 0.339 55.620 55.300 -0.031 0.000 1.145 117 M CB 0.838 33.442 32.600 0.007 0.000 1.333 117 M HN 0.069 nan 8.290 nan 0.000 0.477 118 V N 2.048 121.976 119.914 0.022 0.000 2.276 118 V HA 0.394 4.514 4.120 -0.001 0.000 0.268 118 V C -0.451 175.639 176.094 -0.008 0.000 1.032 118 V CA -0.541 61.792 62.300 0.056 0.000 0.810 118 V CB 0.491 32.394 31.823 0.132 0.000 1.060 118 V HN 0.256 nan 8.190 nan 0.000 0.446 119 R N 4.552 124.996 120.500 -0.094 0.000 2.854 119 R HA 0.641 4.981 4.340 -0.001 0.000 0.271 119 R C -2.836 173.393 176.300 -0.119 0.000 0.996 119 R CA -1.964 53.950 56.100 -0.310 0.000 0.961 119 R CB 2.912 33.126 30.300 -0.144 0.000 1.182 119 R HN 0.315 nan 8.270 nan 0.000 0.479 120 P HA 0.218 nan 4.420 nan 0.000 0.290 120 P C -0.753 176.553 177.300 0.011 0.000 1.275 120 P CA -0.416 62.671 63.100 -0.020 0.000 0.841 120 P CB 1.286 32.953 31.700 -0.056 0.000 1.042 121 I N 2.331 122.881 120.570 -0.033 0.000 2.428 121 I HA 0.158 4.328 4.170 -0.001 0.000 0.289 121 I C 0.006 175.916 176.117 -0.344 0.000 1.019 121 I CA -0.535 60.501 61.300 -0.440 0.000 1.351 121 I CB 0.588 38.186 38.000 -0.670 0.000 1.412 121 I HN 0.338 nan 8.210 nan 0.000 0.513 122 C N 7.397 126.396 119.300 -0.502 0.000 2.662 122 C HA 0.220 4.679 4.460 -0.001 0.000 0.420 122 C C 0.270 175.084 174.990 -0.293 0.000 1.314 122 C CA -0.703 58.016 59.018 -0.498 0.000 1.963 122 C CB -0.295 26.830 27.740 -1.026 0.000 2.686 122 C HN 0.462 nan 8.230 nan 0.000 0.609 123 L N 6.000 127.170 121.223 -0.089 0.000 2.312 123 L HA 0.432 4.772 4.340 -0.001 0.000 0.281 123 L C -1.581 175.459 176.870 0.284 0.000 1.070 123 L CA -1.130 53.762 54.840 0.087 0.000 0.805 123 L CB 1.056 43.166 42.059 0.085 0.000 1.174 123 L HN 0.485 nan 8.230 nan 0.000 0.434 124 P HA 0.208 nan 4.420 nan 0.000 0.279 124 P C -0.666 176.797 177.300 0.272 0.000 1.252 124 P CA -0.591 62.718 63.100 0.349 0.000 0.811 124 P CB 1.446 33.236 31.700 0.150 0.000 1.035 125 D N 0.095 120.659 120.400 0.272 0.000 2.393 125 D HA 0.260 4.900 4.640 -0.001 0.000 0.246 125 D C 1.373 177.745 176.300 0.121 0.000 1.275 125 D CA -0.248 53.846 54.000 0.157 0.000 0.979 125 D CB 0.300 41.154 40.800 0.091 0.000 1.101 125 D HN 0.314 nan 8.370 nan 0.000 0.505 126 A N -0.382 122.484 122.820 0.077 0.000 2.119 126 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 126 A C 1.670 179.265 177.584 0.018 0.000 1.152 126 A CA 1.199 53.266 52.037 0.051 0.000 0.708 126 A CB -0.307 18.719 19.000 0.043 0.000 0.805 126 A HN 0.392 nan 8.150 nan 0.000 0.460 127 S N -1.605 114.097 115.700 0.004 0.000 2.548 127 S HA 0.100 4.569 4.470 -0.001 0.000 0.215 127 S C 0.556 175.093 174.600 -0.106 0.000 0.976 127 S CA -0.291 57.880 58.200 -0.049 0.000 0.908 127 S CB -0.604 62.560 63.200 -0.059 0.000 0.781 127 S HN 0.673 nan 8.310 nan 0.000 0.519 128 H N 0.813 119.775 119.070 -0.180 0.000 2.871 128 H HA 0.427 4.984 4.556 0.000 0.000 0.355 128 H C -0.916 174.124 175.328 -0.481 0.000 1.092 128 H CA 0.344 56.171 56.048 -0.368 0.000 1.420 128 H CB 0.587 30.113 29.762 -0.393 0.000 1.400 128 H HN 0.050 nan 8.280 nan 0.000 0.604 129 V N 5.868 125.520 119.914 -0.436 0.000 2.577 129 V HA 0.167 4.287 4.120 -0.001 0.000 0.303 129 V C -1.007 174.758 176.094 -0.548 0.000 1.042 129 V CA -0.651 61.413 62.300 -0.393 0.000 0.872 129 V CB 1.374 33.056 31.823 -0.236 0.000 0.998 129 V HN 0.607 nan 8.190 nan 0.000 0.423 130 F N 6.059 126.019 119.950 0.018 0.000 2.366 130 F HA 0.445 4.972 4.527 0.000 0.000 0.357 130 F C -1.487 174.290 175.800 -0.039 0.000 1.107 130 F CA -2.424 55.565 58.000 -0.019 0.000 1.208 130 F CB 0.714 39.681 39.000 -0.055 0.000 1.464 130 F HN 0.339 nan 8.300 nan 0.000 0.501 131 P HA 0.158 nan 4.420 nan 0.000 0.271 131 P C -0.257 177.054 177.300 0.019 0.000 1.244 131 P CA -0.358 62.754 63.100 0.020 0.000 0.793 131 P CB 0.911 32.606 31.700 -0.010 0.000 0.984 132 A N 0.107 122.926 122.820 -0.001 0.000 2.511 132 A HA 0.419 4.739 4.320 -0.001 0.000 0.242 132 A C 1.469 179.045 177.584 -0.014 0.000 1.069 132 A CA 0.690 52.719 52.037 -0.014 0.000 0.763 132 A CB -1.343 17.649 19.000 -0.015 0.000 1.001 132 A HN 0.946 nan 8.150 nan 0.000 0.498 133 G N 0.993 109.777 108.800 -0.028 0.000 2.225 133 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 133 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 133 G C 0.457 175.348 174.900 -0.013 0.000 0.988 133 G CA 0.728 45.817 45.100 -0.018 0.000 0.625 133 G HN 1.008 nan 8.290 nan 0.000 0.527 134 K N 1.295 121.690 120.400 -0.010 0.000 2.298 134 K HA 0.625 4.945 4.320 -0.001 0.000 0.280 134 K C 0.812 177.394 176.600 -0.029 0.000 1.032 134 K CA 0.137 56.431 56.287 0.011 0.000 0.958 134 K CB 0.517 33.050 32.500 0.055 0.000 0.978 134 K HN 0.569 nan 8.250 nan 0.000 0.472 135 A N 5.415 128.230 122.820 -0.009 0.000 2.401 135 A HA 0.447 4.766 4.320 -0.001 0.000 0.259 135 A C -0.061 177.491 177.584 -0.053 0.000 1.103 135 A CA -0.493 51.507 52.037 -0.063 0.000 0.789 135 A CB -0.197 18.797 19.000 -0.011 0.000 1.035 135 A HN 0.805 nan 8.150 nan 0.000 0.491 136 I N -2.319 118.140 120.570 -0.184 0.000 2.827 136 I HA 0.612 4.782 4.170 -0.001 0.000 0.298 136 I C -1.618 174.354 176.117 -0.243 0.000 1.235 136 I CA -1.074 60.161 61.300 -0.107 0.000 1.021 136 I CB 1.689 39.587 38.000 -0.170 0.000 1.259 136 I HN 0.647 nan 8.210 nan 0.000 0.427 137 W N 4.235 125.491 121.300 -0.073 0.000 2.417 137 W HA 0.686 5.345 4.660 -0.002 0.000 0.317 137 W C -0.180 176.169 176.519 -0.284 0.000 1.121 137 W CA -0.664 56.583 57.345 -0.164 0.000 1.208 137 W CB 1.580 30.932 29.460 -0.179 0.000 1.253 137 W HN 0.333 nan 8.180 nan 0.000 0.533 138 V N 4.346 124.196 119.914 -0.107 0.000 2.628 138 V HA 0.859 4.978 4.120 -0.001 0.000 0.306 138 V C -0.362 175.617 176.094 -0.192 0.000 1.045 138 V CA -0.359 61.867 62.300 -0.124 0.000 0.905 138 V CB 1.726 33.510 31.823 -0.065 0.000 0.997 138 V HN 0.633 nan 8.190 nan 0.000 0.436 139 T N 2.174 116.597 114.554 -0.219 0.000 2.868 139 T HA 0.959 5.309 4.350 -0.001 0.000 0.306 139 T C -0.315 174.243 174.700 -0.237 0.000 1.224 139 T CA -0.245 61.659 62.100 -0.328 0.000 1.012 139 T CB 1.597 70.102 68.868 -0.606 0.000 1.221 139 T HN 1.986 nan 8.240 nan 0.000 0.499 140 G N -0.414 108.177 108.800 -0.348 0.000 2.347 140 G HA2 0.323 4.282 3.960 -0.001 0.000 0.303 140 G HA3 0.323 4.282 3.960 -0.001 0.000 0.303 140 G C -0.921 173.802 174.900 -0.294 0.000 1.481 140 G CA -0.894 44.042 45.100 -0.273 0.000 0.914 140 G HN 0.746 nan 8.290 nan 0.000 0.638 141 W N 1.503 122.734 121.300 -0.116 0.000 3.433 141 W HA 0.353 5.012 4.660 -0.001 0.000 0.376 141 W C 1.173 177.697 176.519 0.008 0.000 1.160 141 W CA -0.008 57.256 57.345 -0.135 0.000 1.832 141 W CB 0.356 29.617 29.460 -0.332 0.000 1.011 141 W HN 0.800 nan 8.180 nan 0.000 0.766 142 G N 0.056 109.001 108.800 0.241 0.000 2.570 142 G HA2 0.008 3.967 3.960 -0.001 0.000 0.276 142 G HA3 0.008 3.967 3.960 -0.001 0.000 0.276 142 G C -0.728 174.337 174.900 0.275 0.000 1.346 142 G CA -0.459 44.807 45.100 0.276 0.000 1.034 142 G HN 0.121 nan 8.290 nan 0.000 0.512 143 H N -0.392 118.719 119.070 0.068 0.000 3.046 143 H HA 0.151 4.707 4.556 -0.001 0.000 0.303 143 H C 1.610 176.956 175.328 0.030 0.000 1.002 143 H CA 0.720 56.787 56.048 0.032 0.000 1.460 143 H CB 0.662 30.423 29.762 -0.001 0.000 1.493 143 H HN 0.432 nan 8.280 nan 0.000 0.559 144 T N 0.549 115.145 114.554 0.069 0.000 3.219 144 T HA 0.072 4.421 4.350 -0.001 0.000 0.249 144 T C 0.424 175.150 174.700 0.043 0.000 1.099 144 T CA -0.365 61.761 62.100 0.044 0.000 0.988 144 T CB 0.086 68.961 68.868 0.011 0.000 0.999 144 T HN 0.662 nan 8.240 nan 0.000 0.550 145 Q N -0.095 119.744 119.800 0.065 0.000 2.598 145 Q HA 0.148 4.488 4.340 -0.001 0.000 0.237 145 Q C -1.705 174.361 176.000 0.110 0.000 0.914 145 Q CA -0.838 55.010 55.803 0.075 0.000 1.065 145 Q CB 0.824 29.577 28.738 0.025 0.000 1.586 145 Q HN 0.335 nan 8.270 nan 0.000 0.484 146 Y N 3.132 123.477 120.300 0.075 0.000 2.890 146 Y HA 0.185 4.734 4.550 -0.001 0.000 0.341 146 Y C 1.473 177.435 175.900 0.103 0.000 1.269 146 Y CA 2.937 61.096 58.100 0.098 0.000 1.517 146 Y CB 0.594 39.085 38.460 0.052 0.000 1.314 146 Y HN 0.930 nan 8.280 nan 0.000 0.622 147 G N 2.753 110.968 108.800 -0.975 0.000 2.205 147 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.269 147 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.269 147 G C 0.524 175.295 174.900 -0.215 0.000 0.977 147 G CA 0.491 45.246 45.100 -0.574 0.000 0.652 147 G HN 1.269 nan 8.290 nan 0.000 0.539 151 G N 0.365 109.041 108.800 -0.208 0.000 2.485 151 G HA2 0.653 4.612 3.960 -0.001 0.000 0.260 151 G HA3 0.653 4.612 3.960 -0.001 0.000 0.260 151 G C -0.195 174.732 174.900 0.045 0.000 1.459 151 G CA 0.077 45.214 45.100 0.061 0.000 1.060 151 G HN 1.293 nan 8.290 nan 0.000 0.546 152 A N -1.992 120.900 122.820 0.120 0.000 2.455 152 A HA 0.621 4.940 4.320 -0.001 0.000 0.300 152 A C 0.260 177.941 177.584 0.163 0.000 1.040 152 A CA -0.516 51.579 52.037 0.096 0.000 0.697 152 A CB 1.768 20.806 19.000 0.063 0.000 1.265 152 A HN 0.455 nan 8.150 nan 0.000 0.407 153 L N 1.882 123.170 121.223 0.108 0.000 2.162 153 L HA 0.270 4.609 4.340 -0.001 0.000 0.205 153 L C 0.568 177.546 176.870 0.181 0.000 1.086 153 L CA 1.546 56.459 54.840 0.122 0.000 0.778 153 L CB -0.194 41.897 42.059 0.054 0.000 0.928 153 L HN 0.689 nan 8.230 nan 0.000 0.446 154 I N -0.297 120.305 120.570 0.054 0.000 2.392 154 I HA 0.128 4.297 4.170 -0.001 0.000 0.295 154 I C 0.100 176.035 176.117 -0.302 0.000 0.985 154 I CA -0.738 60.489 61.300 -0.122 0.000 1.221 154 I CB 1.431 39.336 38.000 -0.157 0.000 1.366 154 I HN -0.105 nan 8.210 nan 0.000 0.467 155 L N 5.821 126.685 121.223 -0.599 0.000 2.554 155 L HA -0.064 4.275 4.340 -0.001 0.000 0.293 155 L C -0.327 176.217 176.870 -0.543 0.000 1.252 155 L CA 0.717 54.933 54.840 -1.039 0.000 0.862 155 L CB 0.242 41.809 42.059 -0.820 0.000 1.113 155 L HN 0.617 nan 8.230 nan 0.000 0.510 156 Q N 4.279 123.772 119.800 -0.512 0.000 2.337 156 Q HA 0.351 4.691 4.340 -0.001 0.000 0.270 156 Q C -1.091 174.771 176.000 -0.229 0.000 1.043 156 Q CA -0.648 55.004 55.803 -0.252 0.000 0.794 156 Q CB 2.414 31.053 28.738 -0.166 0.000 1.281 156 Q HN 0.530 nan 8.270 nan 0.000 0.446 157 K N -0.262 120.093 120.400 -0.074 0.000 2.270 157 K HA 0.865 5.185 4.320 -0.001 0.000 0.255 157 K C -0.433 176.297 176.600 0.218 0.000 0.936 157 K CA -0.892 55.401 56.287 0.010 0.000 0.809 157 K CB 1.875 34.475 32.500 0.167 0.000 1.131 157 K HN 0.544 nan 8.250 nan 0.000 0.427 158 G N 1.419 110.315 108.800 0.160 0.000 2.667 158 G HA2 0.282 4.241 3.960 -0.001 0.000 0.298 158 G HA3 0.282 4.241 3.960 -0.001 0.000 0.298 158 G C -1.736 172.938 174.900 -0.377 0.000 1.377 158 G CA -0.629 44.465 45.100 -0.010 0.000 0.964 158 G HN 0.687 nan 8.290 nan 0.000 0.493 159 E N 0.927 120.718 120.200 -0.683 0.000 2.166 159 E HA 0.617 4.967 4.350 -0.001 0.000 0.275 159 E C -0.082 176.312 176.600 -0.343 0.000 0.941 159 E CA -0.655 55.144 56.400 -1.002 0.000 0.784 159 E CB 1.220 30.130 29.700 -1.315 0.000 1.115 159 E HN 0.552 nan 8.360 nan 0.000 0.399 160 I N 0.083 120.377 120.570 -0.460 0.000 3.466 160 I HA 0.655 4.825 4.170 -0.001 0.000 0.311 160 I C -0.684 175.051 176.117 -0.637 0.000 1.155 160 I CA -1.419 59.465 61.300 -0.693 0.000 0.959 160 I CB 2.055 39.691 38.000 -0.607 0.000 1.332 160 I HN 0.357 nan 8.210 nan 0.000 0.483 161 R N 0.479 120.505 120.500 -0.790 0.000 2.837 161 R HA 0.712 5.052 4.340 -0.001 0.000 0.271 161 R C -1.008 175.088 176.300 -0.340 0.000 0.993 161 R CA -0.927 54.917 56.100 -0.427 0.000 0.931 161 R CB 2.588 32.713 30.300 -0.291 0.000 1.206 161 R HN 0.441 nan 8.270 nan 0.000 0.474 162 V N 1.888 121.677 119.914 -0.209 0.000 3.319 162 V HA 0.319 4.439 4.120 -0.001 0.000 0.303 162 V C 0.431 176.450 176.094 -0.125 0.000 1.094 162 V CA -0.043 62.162 62.300 -0.158 0.000 1.106 162 V CB 0.627 32.402 31.823 -0.080 0.000 1.099 162 V HN 0.531 nan 8.190 nan 0.000 0.476 163 I N 1.505 122.019 120.570 -0.094 0.000 2.534 163 I HA 0.253 4.423 4.170 -0.001 0.000 0.288 163 I C -0.041 176.051 176.117 -0.041 0.000 1.077 163 I CA -0.627 60.632 61.300 -0.069 0.000 1.051 163 I CB 1.765 39.718 38.000 -0.078 0.000 1.234 163 I HN 0.655 nan 8.210 nan 0.000 0.425 164 N N 5.181 123.863 118.700 -0.029 0.000 2.256 164 N HA -0.166 4.573 4.740 -0.001 0.000 0.277 164 N C 0.924 176.424 175.510 -0.017 0.000 1.362 164 N CA 0.723 53.762 53.050 -0.019 0.000 0.861 164 N CB 0.851 39.330 38.487 -0.014 0.000 1.136 164 N HN 0.629 nan 8.380 nan 0.000 0.492 165 Q N 2.971 122.762 119.800 -0.014 0.000 2.118 165 Q HA -0.237 4.102 4.340 -0.001 0.000 0.211 165 Q C 1.947 177.944 176.000 -0.005 0.000 0.998 165 Q CA 2.962 58.759 55.803 -0.010 0.000 0.872 165 Q CB -0.572 28.162 28.738 -0.006 0.000 0.925 165 Q HN 0.854 nan 8.270 nan 0.000 0.414 166 T N -3.718 110.834 114.554 -0.003 0.000 2.821 166 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 166 T C 1.945 176.645 174.700 -0.001 0.000 1.046 166 T CA 1.689 63.789 62.100 0.000 0.000 1.139 166 T CB -0.768 68.100 68.868 0.000 0.000 0.871 166 T HN 0.271 nan 8.240 nan 0.000 0.454 167 T N 0.689 115.240 114.554 -0.006 0.000 2.759 167 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 167 T C 2.214 176.908 174.700 -0.010 0.000 1.042 167 T CA 1.366 63.462 62.100 -0.007 0.000 1.140 167 T CB -1.014 67.847 68.868 -0.011 0.000 0.864 167 T HN 0.673 nan 8.240 nan 0.000 0.455 168 c N 1.365 119.956 118.600 -0.014 0.000 2.453 168 c HA -0.036 4.534 4.570 -0.001 0.000 0.277 168 c C 2.574 176.665 174.090 0.000 0.000 1.262 168 c CA 0.982 57.300 56.329 -0.019 0.000 1.718 168 c CB -1.061 41.434 42.510 -0.025 0.000 2.031 168 c HN 0.631 nan 8.230 nan 0.000 0.480 169 E N 0.740 120.947 120.200 0.012 0.000 2.077 169 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 169 E C 1.788 178.405 176.600 0.027 0.000 0.989 169 E CA 1.535 57.952 56.400 0.029 0.000 0.800 169 E CB -0.248 29.467 29.700 0.025 0.000 0.746 169 E HN 0.628 nan 8.360 nan 0.000 0.452 170 N N 0.532 119.241 118.700 0.016 0.000 2.381 170 N HA -0.101 4.639 4.740 -0.001 0.000 0.182 170 N C 1.703 177.221 175.510 0.014 0.000 1.025 170 N CA 0.734 53.792 53.050 0.014 0.000 0.888 170 N CB -0.013 38.479 38.487 0.008 0.000 0.965 170 N HN 0.195 nan 8.380 nan 0.000 0.438 171 L N -0.270 120.960 121.223 0.011 0.000 2.179 171 L HA 0.074 4.413 4.340 -0.001 0.000 0.208 171 L C 0.372 177.256 176.870 0.023 0.000 1.096 171 L CA 0.702 55.547 54.840 0.008 0.000 0.779 171 L CB 0.080 42.134 42.059 -0.008 0.000 0.922 171 L HN 0.004 nan 8.230 nan 0.000 0.443 172 L N 0.390 121.638 121.223 0.042 0.000 2.462 172 L HA 0.371 4.711 4.340 -0.001 0.000 0.255 172 L C -2.478 174.442 176.870 0.082 0.000 1.076 172 L CA -1.793 53.096 54.840 0.081 0.000 0.920 172 L CB 1.110 43.251 42.059 0.137 0.000 1.214 172 L HN -0.222 nan 8.230 nan 0.000 0.472 173 P HA 0.024 nan 4.420 nan 0.000 0.268 173 P C -0.046 177.284 177.300 0.050 0.000 1.205 173 P CA 0.129 63.256 63.100 0.046 0.000 0.771 173 P CB 0.457 32.176 31.700 0.032 0.000 0.858 174 Q N 0.668 120.493 119.800 0.040 0.000 2.461 174 Q HA -0.262 4.077 4.340 -0.001 0.000 0.273 174 Q C 0.229 176.252 176.000 0.037 0.000 1.163 174 Q CA 1.324 57.146 55.803 0.031 0.000 0.929 174 Q CB -1.773 26.977 28.738 0.019 0.000 1.334 174 Q HN 0.704 nan 8.270 nan 0.000 0.499 175 Q N -1.319 118.528 119.800 0.078 0.000 2.279 175 Q HA 0.232 4.572 4.340 -0.001 0.000 0.261 175 Q C 0.444 176.565 176.000 0.202 0.000 0.796 175 Q CA -0.261 55.611 55.803 0.115 0.000 0.971 175 Q CB 0.920 29.781 28.738 0.204 0.000 1.179 175 Q HN 0.177 nan 8.270 nan 0.000 0.505 176 I N 2.333 123.010 120.570 0.179 0.000 2.472 176 I HA 0.249 4.419 4.170 -0.001 0.000 0.290 176 I C 0.784 176.963 176.117 0.104 0.000 1.016 176 I CA 0.107 61.514 61.300 0.177 0.000 1.348 176 I CB 1.033 39.101 38.000 0.113 0.000 1.417 176 I HN 0.075 nan 8.210 nan 0.000 0.521 177 T N 2.357 116.968 114.554 0.095 0.000 2.883 177 T HA 0.521 4.870 4.350 -0.001 0.000 0.284 177 T C -2.298 172.406 174.700 0.007 0.000 1.041 177 T CA -1.781 60.340 62.100 0.036 0.000 1.007 177 T CB 2.095 70.969 68.868 0.010 0.000 1.220 177 T HN 0.245 nan 8.240 nan 0.000 0.552 178 P HA 0.144 nan 4.420 nan 0.000 0.221 178 P C 1.262 178.514 177.300 -0.079 0.000 1.150 178 P CA 0.459 63.534 63.100 -0.041 0.000 0.800 178 P CB 0.081 31.757 31.700 -0.041 0.000 0.787 179 R N -1.707 118.713 120.500 -0.133 0.000 2.285 179 R HA 0.127 4.467 4.340 -0.001 0.000 0.213 179 R C 1.057 177.330 176.300 -0.045 0.000 1.068 179 R CA 0.755 56.746 56.100 -0.181 0.000 1.004 179 R CB -0.756 29.331 30.300 -0.356 0.000 0.873 179 R HN 0.285 nan 8.270 nan 0.000 0.467 180 M N -0.698 118.908 119.600 0.010 0.000 2.654 180 M HA 0.446 4.926 4.480 -0.001 0.000 0.310 180 M C -0.503 175.816 176.300 0.031 0.000 1.211 180 M CA -0.615 54.724 55.300 0.065 0.000 0.947 180 M CB 2.079 34.767 32.600 0.146 0.000 1.647 180 M HN -0.046 nan 8.290 nan 0.000 0.481 181 M N 0.489 120.106 119.600 0.028 0.000 2.413 181 M HA 0.433 4.912 4.480 -0.001 0.000 0.287 181 M C -2.125 174.172 176.300 -0.005 0.000 1.186 181 M CA -0.561 54.740 55.300 0.002 0.000 0.927 181 M CB 1.823 34.418 32.600 -0.009 0.000 1.715 181 M HN 0.771 nan 8.290 nan 0.000 0.478 182 c N 3.041 121.615 118.600 -0.044 0.000 2.401 182 c HA 0.796 5.365 4.570 -0.001 0.000 0.365 182 c C -0.335 173.693 174.090 -0.103 0.000 1.250 182 c CA -0.383 55.907 56.329 -0.065 0.000 2.131 182 c CB 0.881 43.340 42.510 -0.085 0.000 2.445 182 c HN 0.616 nan 8.230 nan 0.000 0.550 183 V N 4.236 124.085 119.914 -0.110 0.000 2.568 183 V HA 0.281 4.401 4.120 -0.001 0.000 0.276 183 V C -0.829 175.102 176.094 -0.272 0.000 1.002 183 V CA -0.271 61.869 62.300 -0.267 0.000 0.879 183 V CB 0.283 31.793 31.823 -0.522 0.000 1.040 183 V HN 0.691 nan 8.190 nan 0.000 0.457 184 F N 3.373 123.281 119.950 -0.069 0.000 2.384 184 F HA 0.435 4.961 4.527 -0.001 0.000 0.338 184 F C 1.162 176.932 175.800 -0.049 0.000 1.103 184 F CA -0.850 57.114 58.000 -0.060 0.000 1.157 184 F CB 0.989 39.952 39.000 -0.061 0.000 1.167 184 F HN 0.284 nan 8.300 nan 0.000 0.529 185 L N 3.224 124.524 121.223 0.128 0.000 3.301 185 L HA 0.049 4.388 4.340 -0.001 0.000 0.269 185 L C 0.958 177.864 176.870 0.061 0.000 1.240 185 L CA 0.160 55.036 54.840 0.059 0.000 1.038 185 L CB -1.722 40.361 42.059 0.039 0.000 1.406 185 L HN 0.890 nan 8.230 nan 0.000 0.409 186 G N -2.282 106.575 108.800 0.095 0.000 3.214 186 G HA2 0.596 4.556 3.960 -0.001 0.000 0.188 186 G HA3 0.596 4.556 3.960 -0.001 0.000 0.188 186 G C 0.563 175.534 174.900 0.118 0.000 1.126 186 G CA 0.239 45.393 45.100 0.090 0.000 0.796 186 G HN 0.186 nan 8.290 nan 0.000 0.631 187 G N -1.580 107.258 108.800 0.063 0.000 4.526 187 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 187 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 187 G C 0.288 175.233 174.900 0.076 0.000 1.428 187 G CA 0.747 45.871 45.100 0.040 0.000 0.928 187 G HN 1.573 nan 8.290 nan 0.000 0.639 188 V N 1.726 121.742 119.914 0.169 0.000 2.547 188 V HA 0.791 4.910 4.120 -0.001 0.000 0.299 188 V C -0.038 176.116 176.094 0.101 0.000 1.040 188 V CA 0.348 62.735 62.300 0.144 0.000 0.913 188 V CB 1.679 33.635 31.823 0.222 0.000 0.992 188 V HN 0.869 nan 8.190 nan 0.000 0.449 189 D N 0.884 121.315 120.400 0.052 0.000 2.913 189 D HA 0.261 4.900 4.640 -0.001 0.000 0.293 189 D C -0.745 175.580 176.300 0.042 0.000 1.238 189 D CA -0.144 53.877 54.000 0.036 0.000 0.738 189 D CB 1.580 42.394 40.800 0.024 0.000 1.254 189 D HN 0.667 nan 8.370 nan 0.000 0.429 190 S N -0.396 115.327 115.700 0.037 0.000 2.672 190 S HA 0.833 5.303 4.470 -0.001 0.000 0.276 190 S C -0.093 174.518 174.600 0.019 0.000 1.207 190 S CA -0.532 57.684 58.200 0.027 0.000 1.002 190 S CB 1.653 64.857 63.200 0.007 0.000 0.998 190 S HN 0.708 nan 8.310 nan 0.000 0.542 191 c N -0.161 118.462 118.600 0.039 0.000 3.335 191 c HA 0.557 5.126 4.570 -0.001 0.000 0.356 191 c C -1.065 173.006 174.090 -0.032 0.000 1.570 191 c CA -0.497 55.860 56.329 0.048 0.000 1.271 191 c CB 1.384 43.981 42.510 0.146 0.000 1.873 191 c HN 0.999 nan 8.230 nan 0.000 0.439 192 Q N 0.619 120.304 119.800 -0.192 0.000 2.368 192 Q HA 0.373 4.713 4.340 -0.001 0.000 0.331 192 Q C 0.999 176.902 176.000 -0.163 0.000 1.086 192 Q CA 2.172 57.790 55.803 -0.309 0.000 1.031 192 Q CB -0.082 28.239 28.738 -0.694 0.000 1.125 192 Q HN 1.498 nan 8.270 nan 0.000 0.389 193 G N 2.612 111.387 108.800 -0.043 0.000 2.194 193 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.236 193 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.236 193 G C 0.464 175.527 174.900 0.272 0.000 0.987 193 G CA 0.190 45.360 45.100 0.118 0.000 0.635 193 G HN 0.631 nan 8.290 nan 0.000 0.520 194 D N 0.675 121.163 120.400 0.146 0.000 2.355 194 D HA 0.179 4.818 4.640 -0.001 0.000 0.206 194 D C 1.364 177.730 176.300 0.109 0.000 1.010 194 D CA 0.649 54.735 54.000 0.142 0.000 0.875 194 D CB 0.085 40.932 40.800 0.079 0.000 0.966 194 D HN 0.308 nan 8.370 nan 0.000 0.512 195 S N -0.179 115.561 115.700 0.066 0.000 2.715 195 S HA 0.167 4.636 4.470 -0.001 0.000 0.318 195 S C 1.491 176.098 174.600 0.010 0.000 1.242 195 S CA 1.075 59.295 58.200 0.033 0.000 1.044 195 S CB 0.367 63.593 63.200 0.043 0.000 0.760 195 S HN 0.516 nan 8.310 nan 0.000 0.501 196 G N 2.501 111.305 108.800 0.007 0.000 2.162 196 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.260 196 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.260 196 G C 0.389 175.359 174.900 0.117 0.000 0.976 196 G CA 0.054 45.180 45.100 0.043 0.000 0.655 196 G HN 1.149 nan 8.290 nan 0.000 0.533 197 G N 0.216 109.096 108.800 0.133 0.000 2.539 197 G HA2 0.612 4.571 3.960 -0.001 0.000 0.258 197 G HA3 0.612 4.571 3.960 -0.001 0.000 0.258 197 G C -2.124 172.869 174.900 0.155 0.000 1.202 197 G CA -0.503 44.693 45.100 0.159 0.000 0.851 197 G HN 0.290 nan 8.290 nan 0.000 0.556 198 P HA 0.277 nan 4.420 nan 0.000 0.297 198 P C -0.292 177.050 177.300 0.069 0.000 1.319 198 P CA -0.475 62.703 63.100 0.129 0.000 0.810 198 P CB 1.621 33.433 31.700 0.186 0.000 0.947 199 L N 2.857 124.065 121.223 -0.025 0.000 2.418 199 L HA 0.135 4.475 4.340 -0.001 0.000 0.274 199 L C 0.667 177.483 176.870 -0.091 0.000 1.135 199 L CA 0.295 55.053 54.840 -0.138 0.000 0.870 199 L CB 0.268 42.127 42.059 -0.333 0.000 1.154 199 L HN 0.368 nan 8.230 nan 0.000 0.462 200 S N 2.218 117.940 115.700 0.036 0.000 2.474 200 S HA 0.205 4.674 4.470 -0.001 0.000 0.320 200 S C -0.065 174.668 174.600 0.221 0.000 1.067 200 S CA -0.432 57.867 58.200 0.164 0.000 1.127 200 S CB 1.269 64.784 63.200 0.526 0.000 0.971 200 S HN 0.586 nan 8.310 nan 0.000 0.472 201 S N 3.160 118.925 115.700 0.107 0.000 2.438 201 S HA 0.386 4.855 4.470 -0.001 0.000 0.293 201 S C -0.067 174.708 174.600 0.291 0.000 1.141 201 S CA -0.639 57.673 58.200 0.187 0.000 1.080 201 S CB 0.253 63.526 63.200 0.122 0.000 0.978 201 S HN 0.467 nan 8.310 nan 0.000 0.479 202 V N 6.936 127.034 119.914 0.307 0.000 2.405 202 V HA 0.258 4.377 4.120 -0.001 0.000 0.264 202 V C 0.783 177.020 176.094 0.239 0.000 1.048 202 V CA -0.275 62.187 62.300 0.269 0.000 0.966 202 V CB 0.466 32.440 31.823 0.251 0.000 1.015 202 V HN 0.826 nan 8.190 nan 0.000 0.477 203 E N 3.786 124.146 120.200 0.266 0.000 3.277 203 E HA 0.019 4.369 4.350 -0.001 0.000 0.426 203 E C 1.334 178.019 176.600 0.141 0.000 0.326 203 E CA 0.689 57.205 56.400 0.195 0.000 2.454 203 E CB -0.365 29.447 29.700 0.186 0.000 2.219 203 E HN 0.888 nan 8.360 nan 0.000 0.459 204 D N -0.056 120.397 120.400 0.087 0.000 3.043 204 D HA -0.287 4.352 4.640 -0.001 0.000 0.199 204 D C 1.037 177.394 176.300 0.096 0.000 1.204 204 D CA 1.857 55.910 54.000 0.088 0.000 0.806 204 D CB -1.439 39.426 40.800 0.108 0.000 0.963 204 D HN 0.671 nan 8.370 nan 0.000 0.373 205 G N -0.775 108.089 108.800 0.107 0.000 2.199 205 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.254 205 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.254 205 G C 0.361 175.321 174.900 0.101 0.000 0.982 205 G CA 0.339 45.493 45.100 0.090 0.000 0.632 205 G HN 0.731 nan 8.290 nan 0.000 0.529 206 R N -0.160 120.430 120.500 0.151 0.000 2.486 206 R HA 0.725 5.065 4.340 -0.001 0.000 0.286 206 R C 0.339 176.743 176.300 0.173 0.000 0.999 206 R CA -0.617 55.539 56.100 0.094 0.000 0.993 206 R CB 1.173 31.484 30.300 0.019 0.000 1.084 206 R HN 0.264 nan 8.270 nan 0.000 0.487 207 I N 3.083 123.623 120.570 -0.050 0.000 2.392 207 I HA 0.315 4.485 4.170 -0.001 0.000 0.295 207 I C -0.663 175.293 176.117 -0.269 0.000 0.985 207 I CA -0.390 60.897 61.300 -0.021 0.000 1.221 207 I CB 0.778 38.690 38.000 -0.148 0.000 1.366 207 I HN 0.313 nan 8.210 nan 0.000 0.467 208 F N 2.559 122.426 119.950 -0.138 0.000 2.575 208 F HA 0.355 4.881 4.527 -0.002 0.000 0.330 208 F C 0.428 176.089 175.800 -0.231 0.000 1.056 208 F CA -1.013 56.891 58.000 -0.160 0.000 0.964 208 F CB 1.065 40.021 39.000 -0.073 0.000 1.258 208 F HN 0.347 nan 8.300 nan 0.000 0.484 209 Q N 1.312 121.088 119.800 -0.040 0.000 2.472 209 Q HA 0.459 4.798 4.340 -0.001 0.000 0.227 209 Q C 0.574 176.422 176.000 -0.253 0.000 1.156 209 Q CA -0.123 55.602 55.803 -0.130 0.000 0.924 209 Q CB 0.999 29.699 28.738 -0.063 0.000 1.354 209 Q HN 0.814 nan 8.270 nan 0.000 0.525 210 A N 3.432 125.924 122.820 -0.546 0.000 1.972 210 A HA 0.212 4.532 4.320 -0.001 0.000 0.219 210 A C 0.995 178.235 177.584 -0.574 0.000 1.169 210 A CA 1.378 52.721 52.037 -1.156 0.000 0.635 210 A CB -0.132 18.187 19.000 -1.135 0.000 0.810 210 A HN 0.816 nan 8.150 nan 0.000 0.446 211 G N -2.819 105.809 108.800 -0.287 0.000 2.340 211 G HA2 0.499 4.458 3.960 -0.001 0.000 0.299 211 G HA3 0.499 4.458 3.960 -0.001 0.000 0.299 211 G C -1.109 173.819 174.900 0.047 0.000 1.291 211 G CA 0.097 45.143 45.100 -0.089 0.000 0.841 211 G HN 1.330 nan 8.290 nan 0.000 0.500 212 V N -1.501 118.510 119.914 0.162 0.000 2.588 212 V HA 0.789 4.909 4.120 -0.001 0.000 0.304 212 V C 0.093 176.339 176.094 0.254 0.000 1.042 212 V CA -1.015 61.401 62.300 0.192 0.000 0.877 212 V CB 1.364 33.271 31.823 0.140 0.000 0.996 212 V HN 0.933 nan 8.190 nan 0.000 0.425 213 V N 4.691 124.733 119.914 0.214 0.000 2.557 213 V HA 0.199 4.319 4.120 -0.001 0.000 0.301 213 V C 1.189 177.238 176.094 -0.074 0.000 1.026 213 V CA 1.544 63.802 62.300 -0.070 0.000 1.137 213 V CB 0.494 32.315 31.823 -0.004 0.000 0.917 213 V HN 1.236 nan 8.190 nan 0.000 0.484 214 S N 5.041 120.614 115.700 -0.212 0.000 3.414 214 S HA 0.390 4.860 4.470 -0.001 0.000 0.193 214 S C -0.064 174.574 174.600 0.062 0.000 0.825 214 S CA 0.114 58.378 58.200 0.106 0.000 0.837 214 S CB 0.525 63.843 63.200 0.197 0.000 0.940 214 S HN 0.872 nan 8.310 nan 0.000 0.639 215 W N 0.059 121.150 121.300 -0.349 0.000 2.871 215 W HA 0.657 5.317 4.660 -0.000 0.000 0.416 215 W C -0.375 175.935 176.519 -0.348 0.000 1.108 215 W CA -0.391 56.688 57.345 -0.444 0.000 1.179 215 W CB 0.285 29.292 29.460 -0.756 0.000 1.479 215 W HN 0.722 nan 8.180 nan 0.000 0.598 216 G N 0.227 108.928 108.800 -0.164 0.000 2.322 216 G HA2 0.315 4.274 3.960 -0.001 0.000 0.295 216 G HA3 0.315 4.274 3.960 -0.001 0.000 0.295 216 G C -2.272 172.636 174.900 0.013 0.000 1.369 216 G CA -0.533 44.346 45.100 -0.369 0.000 0.821 216 G HN 0.589 nan 8.290 nan 0.000 0.536 220 c N 0.792 119.255 118.600 -0.229 0.000 3.114 220 c HA 0.772 5.341 4.570 -0.001 0.000 0.215 220 c C 0.101 174.198 174.090 0.011 0.000 1.759 220 c CA -0.331 56.005 56.329 0.011 0.000 1.455 220 c CB -1.529 41.120 42.510 0.232 0.000 2.528 220 c HN 0.636 nan 8.230 nan 0.000 0.511 221 Q N -0.597 119.190 119.800 -0.022 0.000 3.083 221 Q HA 0.196 4.535 4.340 -0.001 0.000 0.310 221 Q C -1.192 174.803 176.000 -0.008 0.000 0.880 221 Q CA -1.077 54.713 55.803 -0.021 0.000 0.809 221 Q CB 0.985 29.693 28.738 -0.050 0.000 1.596 221 Q HN 0.328 nan 8.270 nan 0.000 0.487 222 R N 1.022 121.519 120.500 -0.005 0.000 2.774 222 R HA 0.165 4.505 4.340 -0.001 0.000 0.269 222 R C 0.156 176.453 176.300 -0.006 0.000 1.068 222 R CA 0.087 56.189 56.100 0.003 0.000 1.180 222 R CB -0.071 30.230 30.300 0.001 0.000 1.077 222 R HN 0.607 nan 8.270 nan 0.000 0.513 223 N N 0.037 118.736 118.700 -0.002 0.000 2.628 223 N HA -0.246 4.493 4.740 -0.001 0.000 0.247 223 N C -0.927 174.569 175.510 -0.024 0.000 1.157 223 N CA 1.474 54.518 53.050 -0.010 0.000 0.729 223 N CB -0.690 37.794 38.487 -0.007 0.000 1.083 223 N HN 0.509 nan 8.380 nan 0.000 0.554 224 K N -0.786 119.593 120.400 -0.034 0.000 3.253 224 K HA 0.169 4.488 4.320 -0.001 0.000 0.174 224 K C -2.622 173.929 176.600 -0.082 0.000 1.071 224 K CA -1.030 55.221 56.287 -0.060 0.000 0.836 224 K CB 1.845 34.307 32.500 -0.063 0.000 0.922 224 K HN 0.113 nan 8.250 nan 0.000 0.565 225 P HA 0.029 nan 4.420 nan 0.000 0.274 225 P C 0.365 177.570 177.300 -0.157 0.000 1.231 225 P CA 0.013 63.054 63.100 -0.098 0.000 0.790 225 P CB 0.931 32.572 31.700 -0.098 0.000 0.951 226 G N 1.173 109.894 108.800 -0.132 0.000 2.559 226 G HA2 0.317 4.276 3.960 -0.001 0.000 0.235 226 G HA3 0.317 4.276 3.960 -0.001 0.000 0.235 226 G C -0.393 174.305 174.900 -0.337 0.000 1.266 226 G CA -0.352 44.585 45.100 -0.272 0.000 0.847 226 G HN 0.377 nan 8.290 nan 0.000 0.583 227 V N 1.803 121.268 119.914 -0.748 0.000 2.483 227 V HA 0.494 4.614 4.120 -0.001 0.000 0.295 227 V C -0.844 174.838 176.094 -0.687 0.000 1.035 227 V CA -0.569 61.297 62.300 -0.723 0.000 0.896 227 V CB 0.964 31.930 31.823 -1.428 0.000 0.986 227 V HN 0.609 nan 8.190 nan 0.000 0.447 228 Y N 0.614 120.762 120.300 -0.254 0.000 2.570 228 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 228 Y C 0.643 176.524 175.900 -0.032 0.000 1.014 228 Y CA -1.047 56.981 58.100 -0.120 0.000 1.063 228 Y CB 1.748 40.135 38.460 -0.121 0.000 1.272 228 Y HN 0.494 nan 8.280 nan 0.000 0.477 229 T N 3.981 118.649 114.554 0.191 0.000 2.832 229 T HA 0.266 4.615 4.350 -0.001 0.000 0.296 229 T C 0.318 175.102 174.700 0.141 0.000 0.968 229 T CA -0.759 61.445 62.100 0.174 0.000 1.107 229 T CB 0.091 69.081 68.868 0.204 0.000 0.916 229 T HN 0.229 nan 8.240 nan 0.000 0.517 230 R N 2.449 122.998 120.500 0.082 0.000 2.694 230 R HA 0.162 4.502 4.340 -0.001 0.000 0.268 230 R C 0.767 177.110 176.300 0.072 0.000 1.061 230 R CA -0.517 55.601 56.100 0.029 0.000 1.133 230 R CB 0.374 30.649 30.300 -0.041 0.000 1.020 230 R HN 0.456 nan 8.270 nan 0.000 0.475 231 L N 3.092 124.363 121.223 0.080 0.000 2.526 231 L HA 0.162 4.502 4.340 -0.001 0.000 0.210 231 L C -1.034 175.919 176.870 0.139 0.000 1.048 231 L CA 0.312 55.246 54.840 0.157 0.000 0.852 231 L CB -1.177 40.959 42.059 0.129 0.000 1.128 231 L HN 0.296 nan 8.230 nan 0.000 0.482 232 P HA -0.143 nan 4.420 nan 0.000 0.220 232 P C 1.943 179.252 177.300 0.015 0.000 1.144 232 P CA 1.215 64.386 63.100 0.119 0.000 0.800 232 P CB 0.084 31.864 31.700 0.132 0.000 0.772 233 L N -3.075 118.062 121.223 -0.142 0.000 2.291 233 L HA -0.047 4.293 4.340 -0.001 0.000 0.214 233 L C 1.065 177.708 176.870 -0.380 0.000 1.120 233 L CA 0.984 55.607 54.840 -0.363 0.000 0.799 233 L CB -0.419 41.223 42.059 -0.696 0.000 0.925 233 L HN -0.038 nan 8.230 nan 0.000 0.446 234 F N -1.336 118.720 119.950 0.175 0.000 2.684 234 F HA 0.192 4.719 4.527 -0.001 0.000 0.298 234 F C 1.887 177.860 175.800 0.288 0.000 1.120 234 F CA -0.473 57.697 58.000 0.284 0.000 1.332 234 F CB -0.260 38.941 39.000 0.335 0.000 0.986 234 F HN -0.167 nan 8.300 nan 0.000 0.524 235 R N 1.504 122.187 120.500 0.304 0.000 2.082 235 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 235 R C 1.334 177.745 176.300 0.185 0.000 1.136 235 R CA 2.509 58.737 56.100 0.214 0.000 0.935 235 R CB -0.626 29.763 30.300 0.149 0.000 0.842 235 R HN 0.272 nan 8.270 nan 0.000 0.430 236 D N -1.246 119.269 120.400 0.192 0.000 2.097 236 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 236 D C 1.509 177.908 176.300 0.165 0.000 0.989 236 D CA 1.393 55.480 54.000 0.145 0.000 0.827 236 D CB -0.616 40.271 40.800 0.145 0.000 0.966 236 D HN 0.368 nan 8.370 nan 0.000 0.456 237 W N 1.524 122.912 121.300 0.148 0.000 2.321 237 W HA -0.184 4.475 4.660 -0.001 0.000 0.306 237 W C 1.788 178.325 176.519 0.031 0.000 1.217 237 W CA 1.336 58.758 57.345 0.129 0.000 1.257 237 W CB -0.378 29.261 29.460 0.299 0.000 1.145 237 W HN -0.061 nan 8.180 nan 0.000 0.509 238 I N 0.625 121.212 120.570 0.029 0.000 2.090 238 I HA -0.351 3.819 4.170 -0.001 0.000 0.236 238 I C 2.639 178.543 176.117 -0.355 0.000 1.064 238 I CA 2.134 63.291 61.300 -0.239 0.000 1.324 238 I CB -0.778 37.231 38.000 0.016 0.000 1.044 238 I HN -0.106 nan 8.210 nan 0.000 0.399 239 K N 0.545 120.834 120.400 -0.186 0.000 2.280 239 K HA -0.241 4.079 4.320 -0.001 0.000 0.202 239 K C 2.090 178.547 176.600 -0.237 0.000 1.047 239 K CA 1.247 57.415 56.287 -0.198 0.000 0.942 239 K CB 0.004 32.449 32.500 -0.092 0.000 0.739 239 K HN 0.152 nan 8.250 nan 0.000 0.457 240 E N 1.287 121.344 120.200 -0.239 0.000 2.077 240 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 240 E C 0.797 177.195 176.600 -0.337 0.000 0.989 240 E CA 1.384 57.644 56.400 -0.233 0.000 0.800 240 E CB -0.017 29.571 29.700 -0.187 0.000 0.746 240 E HN 0.416 nan 8.360 nan 0.000 0.452 241 N N -1.397 116.979 118.700 -0.539 0.000 2.254 241 N HA -0.006 4.733 4.740 -0.001 0.000 0.190 241 N C 0.843 175.938 175.510 -0.691 0.000 1.107 241 N CA 0.978 53.685 53.050 -0.572 0.000 0.869 241 N CB 0.884 38.913 38.487 -0.762 0.000 0.983 241 N HN 0.169 nan 8.380 nan 0.000 0.487 242 T N -5.106 109.005 114.554 -0.739 0.000 3.041 242 T HA 0.278 4.628 4.350 -0.001 0.000 0.276 242 T C 1.340 175.730 174.700 -0.517 0.000 0.948 242 T CA 0.245 61.763 62.100 -0.970 0.000 0.885 242 T CB 0.181 68.203 68.868 -1.409 0.000 1.175 242 T HN 0.083 nan 8.240 nan 0.000 0.529 243 G N 1.356 109.953 108.800 -0.339 0.000 2.258 243 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.274 243 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.274 243 G C 0.063 174.860 174.900 -0.171 0.000 1.021 243 G CA 0.492 45.475 45.100 -0.196 0.000 0.798 243 G HN 0.795 nan 8.290 nan 0.000 0.507 244 V N 0.000 119.782 119.914 -0.220 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 244 V CA 0.000 62.212 62.300 -0.147 0.000 1.235 244 V CB 0.000 31.707 31.823 -0.193 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556