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 3q74_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKPKAHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.051 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.039 19.000 0.065 0.000 0.831 3 E N 2.535 122.764 120.200 0.049 0.000 2.606 3 E HA -0.017 4.331 4.350 -0.003 0.000 0.248 3 E C -0.529 176.113 176.600 0.069 0.000 1.005 3 E CA 0.371 56.801 56.400 0.050 0.000 0.946 3 E CB 0.481 30.207 29.700 0.043 0.000 0.928 3 E HN 0.482 nan 8.360 nan 0.000 0.494 4 K N 4.706 125.145 120.400 0.065 0.000 2.451 4 K HA 0.100 4.418 4.320 -0.003 0.000 0.280 4 K C -2.113 174.550 176.600 0.104 0.000 1.020 4 K CA -1.264 55.074 56.287 0.085 0.000 1.008 4 K CB 0.002 32.538 32.500 0.061 0.000 0.917 4 K HN 0.414 nan 8.250 nan 0.000 0.478 5 P HA -0.070 nan 4.420 nan 0.000 0.265 5 P C -1.026 176.362 177.300 0.146 0.000 1.187 5 P CA 0.228 63.411 63.100 0.138 0.000 0.766 5 P CB 0.432 32.220 31.700 0.146 0.000 0.820 6 K N 1.780 122.245 120.400 0.108 0.000 2.502 6 K HA 0.679 4.997 4.320 -0.003 0.000 0.254 6 K C -1.346 175.266 176.600 0.020 0.000 0.947 6 K CA -0.733 55.586 56.287 0.052 0.000 0.834 6 K CB 1.083 33.598 32.500 0.024 0.000 1.112 6 K HN 0.438 nan 8.250 nan 0.000 0.427 7 A N 4.666 127.478 122.820 -0.013 0.000 2.260 7 A HA 0.386 4.704 4.320 -0.003 0.000 0.314 7 A C -1.048 176.465 177.584 -0.119 0.000 1.257 7 A CA -0.621 51.428 52.037 0.019 0.000 0.871 7 A CB 0.304 19.348 19.000 0.074 0.000 1.166 7 A HN 0.815 nan 8.150 nan 0.000 0.522 8 H N 1.750 120.870 119.070 0.084 0.000 2.504 8 H HA 0.539 5.093 4.556 -0.003 0.000 0.322 8 H C -1.586 173.832 175.328 0.150 0.000 1.055 8 H CA 0.273 56.364 56.048 0.072 0.000 1.231 8 H CB 1.196 30.991 29.762 0.055 0.000 1.417 8 H HN 0.733 nan 8.280 nan 0.000 0.472 9 Y N 1.558 121.870 120.300 0.020 0.000 2.741 9 Y HA 0.154 4.702 4.550 -0.004 0.000 0.339 9 Y C -1.125 174.750 175.900 -0.042 0.000 1.226 9 Y CA -1.456 56.590 58.100 -0.090 0.000 1.072 9 Y CB 0.889 39.395 38.460 0.078 0.000 1.331 9 Y HN 0.422 nan 8.280 nan 0.000 0.453 10 F N 2.009 121.777 119.950 -0.303 0.000 2.626 10 F HA 0.033 4.558 4.527 -0.003 0.000 0.354 10 F C 1.137 176.975 175.800 0.064 0.000 1.168 10 F CA 0.297 58.197 58.000 -0.167 0.000 1.368 10 F CB 0.309 39.063 39.000 -0.409 0.000 1.092 10 F HN 0.416 nan 8.300 nan 0.000 0.612 11 N N 2.164 120.881 118.700 0.028 0.000 2.671 11 N HA 0.432 5.169 4.740 -0.003 0.000 0.274 11 N C -0.994 174.454 175.510 -0.103 0.000 1.188 11 N CA 0.181 52.964 53.050 -0.446 0.000 1.065 11 N CB -0.439 37.499 38.487 -0.915 0.000 1.415 11 N HN 0.741 nan 8.380 nan 0.000 0.511 12 A N 2.312 125.208 122.820 0.127 0.000 2.567 12 A HA 0.385 4.703 4.320 -0.003 0.000 0.291 12 A C 0.619 178.387 177.584 0.307 0.000 1.048 12 A CA -0.698 51.437 52.037 0.164 0.000 0.661 12 A CB 0.771 19.858 19.000 0.144 0.000 1.288 12 A HN 0.418 nan 8.150 nan 0.000 0.424 13 R N 0.377 121.013 120.500 0.227 0.000 2.070 13 R HA 0.170 4.508 4.340 -0.003 0.000 0.227 13 R C 1.908 178.377 176.300 0.281 0.000 1.147 13 R CA 1.984 58.220 56.100 0.227 0.000 0.924 13 R CB -0.649 29.717 30.300 0.111 0.000 0.827 13 R HN 1.702 nan 8.270 nan 0.000 0.431 14 G N 0.775 109.738 108.800 0.272 0.000 2.684 14 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.342 14 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.342 14 G C 0.528 175.488 174.900 0.101 0.000 1.316 14 G CA 1.052 46.341 45.100 0.316 0.000 0.994 14 G HN 0.437 nan 8.290 nan 0.000 0.541 15 R N -0.607 119.869 120.500 -0.040 0.000 2.317 15 R HA 0.290 4.627 4.340 -0.003 0.000 0.208 15 R C 2.152 178.216 176.300 -0.393 0.000 0.914 15 R CA 0.713 56.706 56.100 -0.177 0.000 1.060 15 R CB 0.088 30.377 30.300 -0.020 0.000 1.015 15 R HN 0.410 nan 8.270 nan 0.000 0.498 16 M N 0.087 119.298 119.600 -0.649 0.000 2.461 16 M HA 0.100 4.578 4.480 -0.003 0.000 0.255 16 M C 1.567 177.821 176.300 -0.076 0.000 1.137 16 M CA 1.177 56.212 55.300 -0.441 0.000 1.086 16 M CB 0.509 32.737 32.600 -0.620 0.000 1.356 16 M HN -0.210 nan 8.290 nan 0.000 0.487 17 E N 0.083 120.312 120.200 0.049 0.000 2.118 17 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 17 E C 1.897 178.693 176.600 0.326 0.000 0.992 17 E CA 1.969 58.528 56.400 0.265 0.000 0.804 17 E CB -0.231 29.666 29.700 0.327 0.000 0.741 17 E HN 0.646 nan 8.360 nan 0.000 0.458 18 S N -1.588 114.208 115.700 0.160 0.000 2.402 18 S HA -0.111 4.357 4.470 -0.003 0.000 0.229 18 S C 2.072 176.750 174.600 0.130 0.000 1.021 18 S CA 1.414 59.690 58.200 0.126 0.000 0.974 18 S CB -0.621 62.545 63.200 -0.058 0.000 0.800 18 S HN 0.211 nan 8.310 nan 0.000 0.484 19 T N 2.477 117.050 114.554 0.032 0.000 2.821 19 T HA 0.023 4.371 4.350 -0.003 0.000 0.267 19 T C 1.964 176.573 174.700 -0.152 0.000 1.046 19 T CA 1.265 63.333 62.100 -0.054 0.000 1.139 19 T CB -0.225 68.577 68.868 -0.111 0.000 0.871 19 T HN 0.503 nan 8.240 nan 0.000 0.454 20 R N -0.123 120.340 120.500 -0.062 0.000 2.081 20 R HA -0.092 4.246 4.340 -0.003 0.000 0.235 20 R C 2.257 178.394 176.300 -0.271 0.000 1.131 20 R CA 1.464 57.521 56.100 -0.073 0.000 0.960 20 R CB -0.434 30.089 30.300 0.373 0.000 0.856 20 R HN 0.388 nan 8.270 nan 0.000 0.436 21 W N 0.999 122.121 121.300 -0.297 0.000 2.335 21 W HA -0.187 4.471 4.660 -0.004 0.000 0.311 21 W C 2.119 178.363 176.519 -0.458 0.000 1.213 21 W CA 1.007 58.023 57.345 -0.549 0.000 1.274 21 W CB -0.589 28.789 29.460 -0.136 0.000 1.148 21 W HN 0.076 nan 8.180 nan 0.000 0.498 22 L N -0.288 120.916 121.223 -0.032 0.000 2.044 22 L HA -0.095 4.243 4.340 -0.003 0.000 0.205 22 L C 2.188 178.946 176.870 -0.186 0.000 1.075 22 L CA 1.748 56.542 54.840 -0.077 0.000 0.747 22 L CB -1.195 40.862 42.059 -0.003 0.000 0.903 22 L HN -0.031 nan 8.230 nan 0.000 0.435 23 L N -0.562 120.507 121.223 -0.256 0.000 1.990 23 L HA -0.268 4.070 4.340 -0.003 0.000 0.213 23 L C 2.672 179.407 176.870 -0.225 0.000 1.072 23 L CA 1.537 56.199 54.840 -0.298 0.000 0.755 23 L CB -0.929 40.810 42.059 -0.533 0.000 0.889 23 L HN 0.400 nan 8.230 nan 0.000 0.432 24 A N -0.251 122.406 122.820 -0.272 0.000 1.908 24 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 24 A C 2.478 179.900 177.584 -0.270 0.000 1.181 24 A CA 1.874 53.738 52.037 -0.288 0.000 0.627 24 A CB -0.803 17.749 19.000 -0.747 0.000 0.818 24 A HN 0.451 nan 8.150 nan 0.000 0.445 25 A N -0.461 122.181 122.820 -0.296 0.000 1.972 25 A HA 0.212 4.530 4.320 -0.003 0.000 0.219 25 A C 2.283 179.783 177.584 -0.140 0.000 1.169 25 A CA 1.826 53.760 52.037 -0.171 0.000 0.635 25 A CB -0.720 18.218 19.000 -0.103 0.000 0.810 25 A HN 1.108 nan 8.150 nan 0.000 0.446 26 A N -1.821 120.887 122.820 -0.187 0.000 2.208 26 A HA 0.409 4.727 4.320 -0.003 0.000 0.209 26 A C 1.765 179.207 177.584 -0.237 0.000 1.161 26 A CA 1.172 53.078 52.037 -0.218 0.000 0.782 26 A CB -0.888 17.898 19.000 -0.357 0.000 0.816 26 A HN 1.873 nan 8.150 nan 0.000 0.477 27 G N -1.339 107.352 108.800 -0.182 0.000 2.147 27 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.244 27 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.244 27 G C 0.061 174.871 174.900 -0.150 0.000 1.005 27 G CA 0.182 45.204 45.100 -0.130 0.000 0.713 27 G HN 0.789 nan 8.290 nan 0.000 0.515 28 V N 1.167 120.959 119.914 -0.204 0.000 2.432 28 V HA 0.375 4.492 4.120 -0.003 0.000 0.275 28 V C 0.572 176.686 176.094 0.034 0.000 1.043 28 V CA -0.833 61.360 62.300 -0.178 0.000 0.925 28 V CB 1.684 33.272 31.823 -0.391 0.000 0.985 28 V HN 0.321 nan 8.190 nan 0.000 0.466 29 E N 4.810 125.027 120.200 0.028 0.000 2.289 29 E HA 0.440 4.788 4.350 -0.003 0.000 0.278 29 E C -0.832 175.841 176.600 0.123 0.000 1.032 29 E CA 0.047 56.465 56.400 0.030 0.000 0.854 29 E CB 1.489 31.180 29.700 -0.015 0.000 1.046 29 E HN 0.585 nan 8.360 nan 0.000 0.409 30 F N -0.393 119.535 119.950 -0.038 0.000 2.645 30 F HA 0.549 5.074 4.527 -0.003 0.000 0.310 30 F C -0.455 175.320 175.800 -0.043 0.000 1.102 30 F CA -1.076 56.905 58.000 -0.032 0.000 0.952 30 F CB 1.258 40.243 39.000 -0.026 0.000 1.326 30 F HN 0.130 nan 8.300 nan 0.000 0.456 31 E N 0.915 121.150 120.200 0.058 0.000 2.235 31 E HA 0.445 4.793 4.350 -0.003 0.000 0.265 31 E C -1.296 175.280 176.600 -0.039 0.000 0.940 31 E CA -1.076 55.266 56.400 -0.097 0.000 0.819 31 E CB 2.432 32.087 29.700 -0.075 0.000 1.206 31 E HN 0.659 nan 8.360 nan 0.000 0.409 32 E N 1.240 121.308 120.200 -0.220 0.000 2.256 32 E HA 0.323 4.671 4.350 -0.003 0.000 0.267 32 E C -0.882 175.369 176.600 -0.582 0.000 0.892 32 E CA -0.754 55.426 56.400 -0.366 0.000 0.775 32 E CB 2.327 31.730 29.700 -0.495 0.000 1.207 32 E HN 0.089 nan 8.360 nan 0.000 0.420 33 K N 3.264 123.307 120.400 -0.594 0.000 2.535 33 K HA 0.281 4.599 4.320 -0.003 0.000 0.253 33 K C -1.413 174.994 176.600 -0.321 0.000 0.953 33 K CA -0.551 55.440 56.287 -0.493 0.000 0.863 33 K CB 0.614 32.900 32.500 -0.356 0.000 1.111 33 K HN 0.276 nan 8.250 nan 0.000 0.431 34 F N 4.162 124.112 119.950 0.000 0.000 2.412 34 F HA 0.334 4.859 4.527 -0.003 0.000 0.348 34 F C 0.809 176.608 175.800 -0.000 0.000 1.102 34 F CA -0.716 57.293 58.000 0.015 0.000 1.196 34 F CB 0.549 39.572 39.000 0.039 0.000 1.144 34 F HN 0.279 nan 8.300 nan 0.000 0.541 35 I N 4.334 125.005 120.570 0.167 0.000 2.312 35 I HA 0.170 4.337 4.170 -0.003 0.000 0.291 35 I C 0.580 176.810 176.117 0.188 0.000 1.031 35 I CA -0.058 61.284 61.300 0.069 0.000 1.293 35 I CB 1.075 38.952 38.000 -0.205 0.000 1.403 35 I HN 0.641 nan 8.210 nan 0.000 0.484 36 K N 3.178 123.668 120.400 0.150 0.000 2.370 36 K HA 0.151 4.469 4.320 -0.003 0.000 0.194 36 K C 0.277 176.937 176.600 0.099 0.000 1.070 36 K CA 0.122 56.484 56.287 0.124 0.000 0.998 36 K CB 0.532 33.087 32.500 0.092 0.000 0.911 36 K HN 0.707 nan 8.250 nan 0.000 0.533 37 S N -1.428 114.330 115.700 0.097 0.000 2.685 37 S HA 0.624 5.092 4.470 -0.003 0.000 0.282 37 S C 0.776 175.425 174.600 0.083 0.000 1.159 37 S CA -0.504 57.739 58.200 0.071 0.000 0.833 37 S CB 1.449 64.676 63.200 0.044 0.000 1.151 37 S HN -0.043 nan 8.310 nan 0.000 0.485 38 A N 0.506 123.362 122.820 0.060 0.000 1.940 38 A HA -0.088 4.230 4.320 -0.003 0.000 0.219 38 A C 1.981 179.590 177.584 0.041 0.000 1.176 38 A CA 2.029 54.100 52.037 0.057 0.000 0.631 38 A CB -1.261 17.760 19.000 0.036 0.000 0.814 38 A HN 0.990 nan 8.150 nan 0.000 0.446 39 E N 0.029 120.246 120.200 0.029 0.000 2.051 39 E HA -0.260 4.088 4.350 -0.003 0.000 0.192 39 E C 1.391 177.995 176.600 0.007 0.000 0.991 39 E CA 1.598 58.007 56.400 0.014 0.000 0.799 39 E CB -0.211 29.495 29.700 0.011 0.000 0.748 39 E HN 0.576 nan 8.360 nan 0.000 0.449 40 D N 0.219 120.630 120.400 0.017 0.000 2.123 40 D HA -0.188 4.450 4.640 -0.003 0.000 0.196 40 D C 1.816 178.111 176.300 -0.008 0.000 0.992 40 D CA 1.030 55.035 54.000 0.008 0.000 0.833 40 D CB -0.168 40.653 40.800 0.035 0.000 0.954 40 D HN 0.183 nan 8.370 nan 0.000 0.455 41 L N 0.540 121.772 121.223 0.014 0.000 2.109 41 L HA -0.066 4.272 4.340 -0.003 0.000 0.207 41 L C 1.250 178.117 176.870 -0.006 0.000 1.086 41 L CA 1.658 56.500 54.840 0.003 0.000 0.760 41 L CB -0.385 41.705 42.059 0.051 0.000 0.910 41 L HN -0.123 nan 8.230 nan 0.000 0.437 42 D N -0.069 120.332 120.400 0.002 0.000 2.123 42 D HA -0.251 4.387 4.640 -0.003 0.000 0.196 42 D C 2.080 178.362 176.300 -0.031 0.000 0.992 42 D CA 1.342 55.339 54.000 -0.005 0.000 0.833 42 D CB -0.030 40.771 40.800 0.001 0.000 0.954 42 D HN 0.364 nan 8.370 nan 0.000 0.455 43 K N 0.406 120.777 120.400 -0.049 0.000 2.063 43 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 43 K C 2.321 178.833 176.600 -0.146 0.000 1.048 43 K CA 0.736 56.970 56.287 -0.088 0.000 0.928 43 K CB -0.138 32.305 32.500 -0.094 0.000 0.713 43 K HN 0.105 nan 8.250 nan 0.000 0.442 44 L N 0.217 121.348 121.223 -0.153 0.000 2.056 44 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 44 L C 2.601 179.422 176.870 -0.082 0.000 1.078 44 L CA 1.208 55.926 54.840 -0.204 0.000 0.749 44 L CB -0.315 41.651 42.059 -0.154 0.000 0.901 44 L HN 0.179 nan 8.230 nan 0.000 0.433 45 R N -0.140 120.336 120.500 -0.040 0.000 2.070 45 R HA -0.129 4.209 4.340 -0.003 0.000 0.233 45 R C 2.131 178.427 176.300 -0.005 0.000 1.137 45 R CA 1.566 57.663 56.100 -0.006 0.000 0.945 45 R CB -0.417 29.887 30.300 0.006 0.000 0.845 45 R HN 0.381 nan 8.270 nan 0.000 0.430 46 N N 0.843 119.530 118.700 -0.021 0.000 2.166 46 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 46 N C 0.975 176.480 175.510 -0.009 0.000 1.019 46 N CA 1.226 54.267 53.050 -0.015 0.000 0.856 46 N CB -0.328 38.146 38.487 -0.022 0.000 0.993 46 N HN 0.164 nan 8.380 nan 0.000 0.426 47 D N -0.248 120.134 120.400 -0.031 0.000 2.378 47 D HA 0.054 4.692 4.640 -0.003 0.000 0.222 47 D C 1.156 177.551 176.300 0.158 0.000 0.980 47 D CA 0.726 54.731 54.000 0.009 0.000 0.907 47 D CB -0.335 40.358 40.800 -0.180 0.000 0.899 47 D HN 0.390 nan 8.370 nan 0.000 0.527 48 G N -0.043 108.823 108.800 0.110 0.000 2.136 48 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.242 48 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.242 48 G C 0.695 175.666 174.900 0.117 0.000 0.989 48 G CA 0.143 45.295 45.100 0.086 0.000 0.682 48 G HN 0.315 nan 8.290 nan 0.000 0.522 49 Y N -0.266 119.973 120.300 -0.103 0.000 2.516 49 Y HA 0.386 4.936 4.550 -0.001 0.000 0.291 49 Y C 1.711 177.530 175.900 -0.136 0.000 1.131 49 Y CA 0.565 58.585 58.100 -0.134 0.000 1.281 49 Y CB 0.389 38.738 38.460 -0.185 0.000 1.013 49 Y HN 0.319 nan 8.280 nan 0.000 0.554 50 L N -0.044 121.197 121.223 0.030 0.000 2.353 50 L HA 0.227 4.565 4.340 -0.003 0.000 0.270 50 L C 1.198 178.010 176.870 -0.097 0.000 1.003 50 L CA -0.250 54.581 54.840 -0.015 0.000 0.862 50 L CB 1.316 43.389 42.059 0.023 0.000 1.221 50 L HN 0.095 nan 8.230 nan 0.000 0.430 51 M N 2.315 121.789 119.600 -0.210 0.000 2.108 51 M HA -0.188 4.290 4.480 -0.003 0.000 0.257 51 M C 0.421 176.356 176.300 -0.608 0.000 1.071 51 M CA 2.436 57.444 55.300 -0.488 0.000 1.093 51 M CB 0.131 32.278 32.600 -0.754 0.000 1.345 51 M HN 0.471 nan 8.290 nan 0.000 0.403 52 F N 0.210 120.171 119.950 0.019 0.000 2.708 52 F HA 0.259 4.784 4.527 -0.005 0.000 0.300 52 F C 0.434 176.252 175.800 0.031 0.000 1.118 52 F CA -0.494 57.520 58.000 0.024 0.000 1.307 52 F CB 0.195 39.210 39.000 0.025 0.000 0.986 52 F HN 0.199 nan 8.300 nan 0.000 0.522 53 Q N -0.799 119.068 119.800 0.112 0.000 2.424 53 Q HA -0.243 4.095 4.340 -0.003 0.000 0.234 53 Q C -0.358 175.705 176.000 0.105 0.000 0.748 53 Q CA 0.805 56.662 55.803 0.090 0.000 1.286 53 Q CB -2.111 26.680 28.738 0.089 0.000 1.494 53 Q HN 0.556 nan 8.270 nan 0.000 0.683 54 Q N -0.417 119.462 119.800 0.132 0.000 2.413 54 Q HA 0.737 5.075 4.340 -0.003 0.000 0.276 54 Q C -0.070 176.011 176.000 0.136 0.000 1.099 54 Q CA -0.596 55.293 55.803 0.144 0.000 0.814 54 Q CB 2.746 31.589 28.738 0.175 0.000 1.379 54 Q HN 0.130 nan 8.270 nan 0.000 0.436 55 V N -1.785 118.218 119.914 0.148 0.000 2.966 55 V HA 0.693 4.810 4.120 -0.003 0.000 0.317 55 V C -2.473 173.808 176.094 0.312 0.000 1.070 55 V CA -2.381 60.035 62.300 0.193 0.000 1.008 55 V CB 0.624 32.517 31.823 0.117 0.000 1.070 55 V HN 0.611 nan 8.190 nan 0.000 0.457 56 P HA 0.310 nan 4.420 nan 0.000 0.272 56 P C -0.693 176.690 177.300 0.138 0.000 1.223 56 P CA -0.126 63.079 63.100 0.176 0.000 0.784 56 P CB 0.468 32.122 31.700 -0.076 0.000 0.923 57 M N 2.070 121.764 119.600 0.157 0.000 2.433 57 M HA 0.395 4.873 4.480 -0.003 0.000 0.290 57 M C -2.124 174.282 176.300 0.176 0.000 1.173 57 M CA -0.913 54.460 55.300 0.123 0.000 0.905 57 M CB 2.375 35.021 32.600 0.077 0.000 1.692 57 M HN 0.023 nan 8.290 nan 0.000 0.462 58 V N 3.834 123.815 119.914 0.112 0.000 2.577 58 V HA 0.380 4.498 4.120 -0.003 0.000 0.303 58 V C -0.583 175.563 176.094 0.085 0.000 1.042 58 V CA -0.741 61.633 62.300 0.123 0.000 0.872 58 V CB 2.170 34.023 31.823 0.051 0.000 0.998 58 V HN 0.814 nan 8.190 nan 0.000 0.423 59 E N 5.043 125.322 120.200 0.131 0.000 2.129 59 E HA 0.544 4.892 4.350 -0.003 0.000 0.283 59 E C -0.717 175.914 176.600 0.051 0.000 1.080 59 E CA -0.007 56.431 56.400 0.064 0.000 0.867 59 E CB 1.716 31.487 29.700 0.118 0.000 1.056 59 E HN 0.538 nan 8.360 nan 0.000 0.404 60 I N 2.610 123.182 120.570 0.003 0.000 2.644 60 I HA 0.093 4.261 4.170 -0.003 0.000 0.291 60 I C -1.183 174.928 176.117 -0.009 0.000 1.180 60 I CA -0.452 60.872 61.300 0.040 0.000 1.040 60 I CB 1.564 39.628 38.000 0.108 0.000 1.255 60 I HN 0.376 nan 8.210 nan 0.000 0.422 61 D N 5.722 126.148 120.400 0.042 0.000 2.708 61 D HA -0.184 4.454 4.640 -0.003 0.000 0.236 61 D C 0.944 177.221 176.300 -0.038 0.000 1.146 61 D CA 1.833 55.849 54.000 0.027 0.000 0.662 61 D CB -1.047 39.808 40.800 0.092 0.000 1.059 61 D HN 1.247 nan 8.370 nan 0.000 0.428 62 G N -1.650 107.124 108.800 -0.044 0.000 2.179 62 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.260 62 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.260 62 G C 0.400 175.235 174.900 -0.109 0.000 0.977 62 G CA 0.697 45.757 45.100 -0.068 0.000 0.641 62 G HN 0.453 nan 8.290 nan 0.000 0.533 63 M N -0.694 118.824 119.600 -0.136 0.000 2.598 63 M HA 0.665 5.143 4.480 -0.003 0.000 0.317 63 M C -0.270 175.936 176.300 -0.158 0.000 1.201 63 M CA -0.781 54.419 55.300 -0.167 0.000 0.971 63 M CB 1.720 34.182 32.600 -0.229 0.000 1.657 63 M HN -0.112 nan 8.290 nan 0.000 0.470 64 K N 2.675 122.972 120.400 -0.172 0.000 2.432 64 K HA 0.483 4.801 4.320 -0.003 0.000 0.226 64 K C -1.210 175.322 176.600 -0.113 0.000 1.057 64 K CA 0.096 56.285 56.287 -0.163 0.000 1.034 64 K CB 0.034 32.380 32.500 -0.256 0.000 1.561 64 K HN 0.555 nan 8.250 nan 0.000 0.492 65 L N 3.109 124.284 121.223 -0.081 0.000 2.313 65 L HA 0.364 4.702 4.340 -0.003 0.000 0.282 65 L C 0.411 177.281 176.870 -0.000 0.000 1.092 65 L CA -0.838 53.970 54.840 -0.055 0.000 0.831 65 L CB 0.568 42.585 42.059 -0.070 0.000 1.159 65 L HN 0.215 nan 8.230 nan 0.000 0.442 66 V N 1.059 120.988 119.914 0.025 0.000 3.177 66 V HA 0.614 4.731 4.120 -0.003 0.000 0.319 66 V C -0.793 175.370 176.094 0.115 0.000 1.125 66 V CA -0.781 61.568 62.300 0.081 0.000 1.029 66 V CB 1.786 33.673 31.823 0.108 0.000 1.119 66 V HN 0.826 nan 8.190 nan 0.000 0.452 67 Q N 0.090 119.966 119.800 0.127 0.000 2.798 67 Q HA -0.134 4.204 4.340 -0.003 0.000 0.167 67 Q C 0.839 176.870 176.000 0.053 0.000 1.478 67 Q CA 0.868 56.727 55.803 0.095 0.000 0.498 67 Q CB -1.740 27.064 28.738 0.109 0.000 0.665 67 Q HN 1.164 nan 8.270 nan 0.000 0.319 68 T N 2.072 116.642 114.554 0.026 0.000 2.653 68 T HA -0.239 4.109 4.350 -0.003 0.000 0.268 68 T C 1.731 176.430 174.700 -0.002 0.000 1.035 68 T CA 2.035 64.130 62.100 -0.008 0.000 1.154 68 T CB 0.021 68.868 68.868 -0.036 0.000 0.862 68 T HN 0.425 nan 8.240 nan 0.000 0.441 69 R N 0.770 121.276 120.500 0.009 0.000 2.092 69 R HA 0.082 4.420 4.340 -0.003 0.000 0.231 69 R C 2.860 179.193 176.300 0.055 0.000 1.119 69 R CA 1.154 57.265 56.100 0.019 0.000 0.970 69 R CB -0.470 29.846 30.300 0.026 0.000 0.864 69 R HN 0.375 nan 8.270 nan 0.000 0.440 70 A N 1.504 124.364 122.820 0.065 0.000 1.877 70 A HA -0.154 4.163 4.320 -0.003 0.000 0.216 70 A C 2.166 179.809 177.584 0.099 0.000 1.186 70 A CA 1.251 53.340 52.037 0.086 0.000 0.620 70 A CB -0.487 18.560 19.000 0.077 0.000 0.822 70 A HN 0.167 nan 8.150 nan 0.000 0.443 71 I N -0.439 120.174 120.570 0.071 0.000 2.179 71 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 71 I C 2.386 178.563 176.117 0.099 0.000 1.088 71 I CA 1.268 62.614 61.300 0.075 0.000 1.357 71 I CB -0.309 37.710 38.000 0.033 0.000 1.051 71 I HN 0.295 nan 8.210 nan 0.000 0.409 72 L N 0.156 121.413 121.223 0.057 0.000 2.072 72 L HA -0.149 4.189 4.340 -0.003 0.000 0.205 72 L C 2.278 179.173 176.870 0.041 0.000 1.079 72 L CA 0.909 55.778 54.840 0.047 0.000 0.752 72 L CB -0.818 41.251 42.059 0.017 0.000 0.906 72 L HN 0.274 nan 8.230 nan 0.000 0.436 73 N N -0.163 118.579 118.700 0.070 0.000 2.094 73 N HA -0.270 4.468 4.740 -0.003 0.000 0.191 73 N C 1.730 177.362 175.510 0.204 0.000 1.023 73 N CA 1.560 54.696 53.050 0.144 0.000 0.857 73 N CB -0.535 38.113 38.487 0.268 0.000 1.013 73 N HN 0.328 nan 8.380 nan 0.000 0.426 74 Y N 1.426 121.772 120.300 0.077 0.000 2.133 74 Y HA -0.037 4.511 4.550 -0.004 0.000 0.287 74 Y C 2.254 178.176 175.900 0.036 0.000 1.134 74 Y CA 1.215 59.347 58.100 0.053 0.000 1.133 74 Y CB -0.493 37.984 38.460 0.028 0.000 0.987 74 Y HN -0.047 nan 8.280 nan 0.000 0.502 75 I N 0.194 120.823 120.570 0.097 0.000 2.151 75 I HA -0.403 3.764 4.170 -0.003 0.000 0.243 75 I C 2.679 178.818 176.117 0.037 0.000 1.080 75 I CA 1.491 62.839 61.300 0.080 0.000 1.339 75 I CB -0.868 37.222 38.000 0.151 0.000 1.039 75 I HN 0.341 nan 8.210 nan 0.000 0.409 76 A N -0.082 122.733 122.820 -0.008 0.000 1.908 76 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 76 A C 2.489 180.083 177.584 0.016 0.000 1.181 76 A CA 2.391 54.397 52.037 -0.051 0.000 0.627 76 A CB -0.787 18.036 19.000 -0.295 0.000 0.818 76 A HN 0.408 nan 8.150 nan 0.000 0.445 77 S N -0.694 115.035 115.700 0.048 0.000 2.355 77 S HA -0.146 4.322 4.470 -0.003 0.000 0.222 77 S C 2.023 176.491 174.600 -0.220 0.000 1.031 77 S CA 1.560 59.757 58.200 -0.006 0.000 0.993 77 S CB -0.255 62.932 63.200 -0.022 0.000 0.859 77 S HN 0.709 nan 8.310 nan 0.000 0.453 78 K N 0.073 120.190 120.400 -0.472 0.000 2.103 78 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 78 K C 0.545 176.700 176.600 -0.741 0.000 1.048 78 K CA 1.341 57.191 56.287 -0.729 0.000 0.930 78 K CB -0.143 31.696 32.500 -1.102 0.000 0.716 78 K HN 0.385 nan 8.250 nan 0.000 0.444 79 Y N 1.043 121.267 120.300 -0.126 0.000 2.658 79 Y HA 0.246 4.795 4.550 -0.002 0.000 0.276 79 Y C -0.310 175.546 175.900 -0.073 0.000 1.167 79 Y CA -0.702 57.345 58.100 -0.088 0.000 1.230 79 Y CB 0.149 38.558 38.460 -0.084 0.000 1.144 79 Y HN 0.097 nan 8.280 nan 0.000 0.529 80 N N 0.721 119.416 118.700 -0.009 0.000 2.738 80 N HA -0.203 4.535 4.740 -0.003 0.000 0.249 80 N C -0.308 175.207 175.510 0.008 0.000 1.047 80 N CA 0.738 53.786 53.050 -0.003 0.000 0.707 80 N CB -1.425 37.054 38.487 -0.013 0.000 0.937 80 N HN 0.475 nan 8.380 nan 0.000 0.545 81 L N -1.042 120.194 121.223 0.022 0.000 3.066 81 L HA 0.190 4.528 4.340 -0.003 0.000 0.265 81 L C 0.378 177.256 176.870 0.013 0.000 1.232 81 L CA -0.090 54.741 54.840 -0.016 0.000 1.031 81 L CB 0.148 42.176 42.059 -0.052 0.000 1.379 81 L HN 0.114 nan 8.230 nan 0.000 0.563 82 Y N 0.763 121.031 120.300 -0.055 0.000 2.719 82 Y HA 0.505 5.053 4.550 -0.003 0.000 0.251 82 Y C 0.957 176.829 175.900 -0.047 0.000 1.159 82 Y CA -0.478 57.595 58.100 -0.045 0.000 1.166 82 Y CB 0.430 38.865 38.460 -0.042 0.000 1.219 82 Y HN 0.184 nan 8.280 nan 0.000 0.551 83 G N 1.526 110.397 108.800 0.118 0.000 2.728 83 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.294 83 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.294 83 G C 0.558 175.459 174.900 0.001 0.000 1.342 83 G CA -0.092 45.034 45.100 0.043 0.000 0.866 83 G HN 0.387 nan 8.290 nan 0.000 0.534 84 K N -0.368 120.020 120.400 -0.020 0.000 2.355 84 K HA 0.399 4.717 4.320 -0.003 0.000 0.198 84 K C 0.248 176.820 176.600 -0.046 0.000 1.039 84 K CA 1.125 57.393 56.287 -0.032 0.000 1.075 84 K CB 0.438 32.921 32.500 -0.028 0.000 0.870 84 K HN 0.895 nan 8.250 nan 0.000 0.540 85 D N -0.934 119.432 120.400 -0.056 0.000 2.665 85 D HA 0.019 4.657 4.640 -0.003 0.000 0.287 85 D C 0.557 176.804 176.300 -0.088 0.000 1.266 85 D CA -0.816 53.144 54.000 -0.066 0.000 0.830 85 D CB 0.199 40.971 40.800 -0.046 0.000 1.356 85 D HN -0.074 nan 8.370 nan 0.000 0.437 86 I N 0.047 120.566 120.570 -0.086 0.000 2.264 86 I HA -0.241 3.926 4.170 -0.003 0.000 0.248 86 I C 1.670 177.740 176.117 -0.077 0.000 1.111 86 I CA 1.290 62.533 61.300 -0.095 0.000 1.382 86 I CB 0.011 37.968 38.000 -0.072 0.000 1.060 86 I HN 0.345 nan 8.210 nan 0.000 0.418 87 K N 0.303 120.670 120.400 -0.054 0.000 2.103 87 K HA -0.140 4.178 4.320 -0.003 0.000 0.204 87 K C 1.933 178.505 176.600 -0.047 0.000 1.052 87 K CA 1.366 57.628 56.287 -0.042 0.000 0.945 87 K CB -0.061 32.423 32.500 -0.025 0.000 0.722 87 K HN 0.453 nan 8.250 nan 0.000 0.443 88 E N 0.402 120.576 120.200 -0.044 0.000 2.152 88 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 88 E C 2.023 178.601 176.600 -0.038 0.000 0.983 88 E CA 0.520 56.899 56.400 -0.036 0.000 0.818 88 E CB 0.117 29.808 29.700 -0.016 0.000 0.758 88 E HN 0.190 nan 8.360 nan 0.000 0.467 89 R N 0.540 121.002 120.500 -0.062 0.000 2.091 89 R HA -0.130 4.208 4.340 -0.003 0.000 0.238 89 R C 2.370 178.656 176.300 -0.024 0.000 1.136 89 R CA 1.132 57.189 56.100 -0.072 0.000 0.959 89 R CB -0.319 29.799 30.300 -0.303 0.000 0.856 89 R HN 0.101 nan 8.270 nan 0.000 0.437 90 A N 1.263 124.048 122.820 -0.059 0.000 1.908 90 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 90 A C 2.214 179.740 177.584 -0.095 0.000 1.181 90 A CA 1.205 53.212 52.037 -0.049 0.000 0.627 90 A CB -0.524 18.451 19.000 -0.043 0.000 0.818 90 A HN 0.179 nan 8.150 nan 0.000 0.445 91 L N -0.606 120.511 121.223 -0.176 0.000 2.027 91 L HA -0.156 4.182 4.340 -0.003 0.000 0.206 91 L C 2.532 178.984 176.870 -0.697 0.000 1.074 91 L CA 1.185 55.752 54.840 -0.455 0.000 0.745 91 L CB -0.546 41.250 42.059 -0.437 0.000 0.898 91 L HN 0.383 nan 8.230 nan 0.000 0.433 92 I N -0.014 120.366 120.570 -0.316 0.000 2.118 92 I HA -0.354 3.814 4.170 -0.003 0.000 0.241 92 I C 2.180 178.312 176.117 0.024 0.000 1.070 92 I CA 1.468 62.710 61.300 -0.098 0.000 1.327 92 I CB -0.518 37.550 38.000 0.113 0.000 1.034 92 I HN 0.314 nan 8.210 nan 0.000 0.405 93 D N 0.434 120.888 120.400 0.090 0.000 2.149 93 D HA -0.225 4.413 4.640 -0.003 0.000 0.198 93 D C 2.087 178.454 176.300 0.113 0.000 0.990 93 D CA 1.388 55.469 54.000 0.134 0.000 0.839 93 D CB -0.221 40.660 40.800 0.135 0.000 0.948 93 D HN 0.374 nan 8.370 nan 0.000 0.460 94 M N -0.299 119.334 119.600 0.054 0.000 2.099 94 M HA -0.228 4.250 4.480 -0.003 0.000 0.262 94 M C 1.832 178.325 176.300 0.322 0.000 1.067 94 M CA 1.355 56.735 55.300 0.134 0.000 1.124 94 M CB -0.106 32.547 32.600 0.088 0.000 1.353 94 M HN -0.081 nan 8.290 nan 0.000 0.410 95 Y N 1.212 121.651 120.300 0.231 0.000 2.128 95 Y HA -0.211 4.338 4.550 -0.003 0.000 0.284 95 Y C 2.460 178.558 175.900 0.331 0.000 1.154 95 Y CA 1.534 59.869 58.100 0.391 0.000 1.149 95 Y CB -1.525 37.173 38.460 0.397 0.000 0.976 95 Y HN 0.495 nan 8.280 nan 0.000 0.505 96 I N -2.529 118.255 120.570 0.357 0.000 2.617 96 I HA -0.039 4.129 4.170 -0.003 0.000 0.256 96 I C 1.764 177.975 176.117 0.157 0.000 1.167 96 I CA 1.202 62.640 61.300 0.230 0.000 1.469 96 I CB -0.285 37.851 38.000 0.226 0.000 1.098 96 I HN -0.042 nan 8.210 nan 0.000 0.436 97 E N 2.114 122.418 120.200 0.174 0.000 2.106 97 E HA -0.075 4.273 4.350 -0.003 0.000 0.192 97 E C 2.305 179.004 176.600 0.165 0.000 0.984 97 E CA 1.401 57.881 56.400 0.133 0.000 0.806 97 E CB -0.350 29.422 29.700 0.119 0.000 0.750 97 E HN 0.681 nan 8.360 nan 0.000 0.458 98 G N 1.534 110.495 108.800 0.269 0.000 2.421 98 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 98 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 98 G C 1.773 176.816 174.900 0.239 0.000 1.171 98 G CA 0.650 45.971 45.100 0.368 0.000 0.775 98 G HN 0.176 nan 8.290 nan 0.000 0.543 99 I N 1.587 122.309 120.570 0.253 0.000 2.118 99 I HA -0.266 3.901 4.170 -0.003 0.000 0.241 99 I C 3.308 179.388 176.117 -0.061 0.000 1.070 99 I CA 1.260 62.579 61.300 0.032 0.000 1.327 99 I CB -0.259 37.723 38.000 -0.031 0.000 1.034 99 I HN 0.245 nan 8.210 nan 0.000 0.405 100 A N 0.265 123.067 122.820 -0.031 0.000 1.940 100 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 100 A C 1.932 179.481 177.584 -0.058 0.000 1.176 100 A CA 2.151 54.154 52.037 -0.057 0.000 0.631 100 A CB -0.623 18.352 19.000 -0.042 0.000 0.814 100 A HN 0.369 nan 8.150 nan 0.000 0.446 101 D N -0.443 119.932 120.400 -0.042 0.000 2.092 101 D HA -0.144 4.494 4.640 -0.003 0.000 0.193 101 D C 1.845 178.052 176.300 -0.155 0.000 0.994 101 D CA 1.426 55.400 54.000 -0.044 0.000 0.828 101 D CB -0.465 40.375 40.800 0.067 0.000 0.963 101 D HN 0.344 nan 8.370 nan 0.000 0.450 102 L N 0.689 121.670 121.223 -0.403 0.000 2.056 102 L HA 0.041 4.378 4.340 -0.003 0.000 0.207 102 L C 2.142 178.886 176.870 -0.209 0.000 1.078 102 L CA 2.090 56.640 54.840 -0.484 0.000 0.749 102 L CB -1.010 40.544 42.059 -0.841 0.000 0.901 102 L HN 0.072 nan 8.230 nan 0.000 0.433 103 G N -1.317 107.395 108.800 -0.146 0.000 2.408 103 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.217 103 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.217 103 G C 1.470 176.344 174.900 -0.044 0.000 1.150 103 G CA 0.790 45.860 45.100 -0.050 0.000 0.776 103 G HN 0.466 nan 8.290 nan 0.000 0.542 104 E N 0.371 120.540 120.200 -0.053 0.000 2.085 104 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 104 E C 2.520 179.102 176.600 -0.030 0.000 0.994 104 E CA 1.155 57.535 56.400 -0.033 0.000 0.801 104 E CB -0.296 29.389 29.700 -0.024 0.000 0.743 104 E HN 0.487 nan 8.360 nan 0.000 0.453 105 M N -0.461 119.115 119.600 -0.040 0.000 2.117 105 M HA -0.121 4.357 4.480 -0.003 0.000 0.262 105 M C 2.181 178.464 176.300 -0.028 0.000 1.065 105 M CA 1.419 56.702 55.300 -0.028 0.000 1.114 105 M CB -0.255 32.327 32.600 -0.030 0.000 1.361 105 M HN 0.162 nan 8.290 nan 0.000 0.408 106 I N -0.195 120.355 120.570 -0.034 0.000 2.315 106 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 106 I C 2.367 178.456 176.117 -0.046 0.000 1.117 106 I CA 0.706 61.988 61.300 -0.030 0.000 1.404 106 I CB -0.354 37.640 38.000 -0.009 0.000 1.071 106 I HN 0.252 nan 8.210 nan 0.000 0.419 107 L N 0.676 121.868 121.223 -0.052 0.000 2.079 107 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 107 L C 2.078 178.926 176.870 -0.036 0.000 1.081 107 L CA 1.968 56.773 54.840 -0.060 0.000 0.752 107 L CB -0.275 41.760 42.059 -0.041 0.000 0.896 107 L HN 0.166 nan 8.230 nan 0.000 0.433 108 L N -1.814 119.394 121.223 -0.024 0.000 2.529 108 L HA -0.009 4.329 4.340 -0.003 0.000 0.223 108 L C 2.145 179.004 176.870 -0.017 0.000 1.113 108 L CA -0.276 54.554 54.840 -0.016 0.000 0.861 108 L CB -0.285 41.769 42.059 -0.008 0.000 1.012 108 L HN 0.257 nan 8.230 nan 0.000 0.461 109 L N 1.790 123.001 121.223 -0.020 0.000 2.064 109 L HA -0.170 4.168 4.340 -0.003 0.000 0.216 109 L C -0.360 176.500 176.870 -0.017 0.000 1.077 109 L CA 2.328 57.158 54.840 -0.016 0.000 0.766 109 L CB -1.504 40.545 42.059 -0.016 0.000 0.890 109 L HN 0.150 nan 8.230 nan 0.000 0.435 110 P HA -0.073 nan 4.420 nan 0.000 0.225 110 P C 1.028 178.316 177.300 -0.020 0.000 1.148 110 P CA 1.381 64.468 63.100 -0.022 0.000 0.779 110 P CB -0.252 31.431 31.700 -0.028 0.000 0.780 111 V N -3.231 116.671 119.914 -0.019 0.000 3.043 111 V HA 0.255 4.373 4.120 -0.003 0.000 0.357 111 V C 0.656 176.742 176.094 -0.013 0.000 1.372 111 V CA -0.895 61.394 62.300 -0.018 0.000 1.214 111 V CB -1.424 30.387 31.823 -0.020 0.000 1.224 111 V HN 0.141 nan 8.190 nan 0.000 0.507 112 C N -1.003 118.291 119.300 -0.011 0.000 2.423 112 C HA 0.894 5.351 4.460 -0.003 0.000 0.378 112 C C -2.377 172.608 174.990 -0.008 0.000 1.244 112 C CA -1.941 57.072 59.018 -0.008 0.000 1.978 112 C CB 1.161 28.897 27.740 -0.006 0.000 2.252 112 C HN 0.412 nan 8.230 nan 0.000 0.526 113 P HA 0.309 nan 4.420 nan 0.000 0.271 113 P C -2.169 175.128 177.300 -0.005 0.000 1.220 113 P CA -1.015 62.081 63.100 -0.005 0.000 0.768 113 P CB 0.060 31.757 31.700 -0.004 0.000 0.848 114 P HA -0.184 nan 4.420 nan 0.000 0.222 114 P C 0.607 177.905 177.300 -0.003 0.000 1.142 114 P CA 1.389 64.487 63.100 -0.005 0.000 0.788 114 P CB 0.131 31.828 31.700 -0.005 0.000 0.767 115 E N -0.897 119.302 120.200 -0.003 0.000 2.276 115 E HA -0.012 4.336 4.350 -0.003 0.000 0.193 115 E C 0.791 177.390 176.600 -0.001 0.000 0.983 115 E CA 0.421 56.819 56.400 -0.002 0.000 0.861 115 E CB -0.322 29.377 29.700 -0.002 0.000 0.817 115 E HN 0.306 nan 8.360 nan 0.000 0.485 116 E N 0.475 120.674 120.200 -0.002 0.000 2.354 116 E HA 0.061 4.409 4.350 -0.003 0.000 0.260 116 E C 0.774 177.373 176.600 -0.001 0.000 1.405 116 E CA 0.017 56.417 56.400 -0.001 0.000 1.728 116 E CB 0.268 29.968 29.700 -0.001 0.000 1.471 116 E HN -0.052 nan 8.360 nan 0.000 0.441 117 K N -0.413 119.987 120.400 -0.001 0.000 2.585 117 K HA 0.044 4.362 4.320 -0.003 0.000 0.198 117 K C 1.025 177.624 176.600 -0.001 0.000 1.403 117 K CA 0.390 56.676 56.287 -0.002 0.000 1.021 117 K CB 0.394 32.892 32.500 -0.003 0.000 1.558 117 K HN -0.058 nan 8.250 nan 0.000 0.524 118 D N 1.132 121.532 120.400 -0.000 0.000 2.084 118 D HA -0.082 4.556 4.640 -0.003 0.000 0.194 118 D C 1.764 178.064 176.300 0.001 0.000 0.990 118 D CA 1.833 55.833 54.000 0.001 0.000 0.826 118 D CB -0.387 40.413 40.800 0.001 0.000 0.971 118 D HN 0.343 nan 8.370 nan 0.000 0.453 119 A N 0.981 123.802 122.820 0.001 0.000 1.908 119 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 119 A C 2.094 179.680 177.584 0.002 0.000 1.181 119 A CA 1.499 53.537 52.037 0.002 0.000 0.627 119 A CB -0.295 18.706 19.000 0.002 0.000 0.818 119 A HN -0.014 nan 8.150 nan 0.000 0.445 120 K N -0.776 119.625 120.400 0.002 0.000 2.062 120 K HA -0.031 4.287 4.320 -0.003 0.000 0.205 120 K C 1.893 178.494 176.600 0.001 0.000 1.051 120 K CA 1.127 57.415 56.287 0.002 0.000 0.941 120 K CB -0.755 31.745 32.500 0.001 0.000 0.719 120 K HN 0.432 nan 8.250 nan 0.000 0.440 121 L N 1.008 122.230 121.223 -0.000 0.000 2.042 121 L HA -0.140 4.197 4.340 -0.003 0.000 0.210 121 L C 2.103 178.972 176.870 -0.001 0.000 1.076 121 L CA 2.126 56.965 54.840 -0.001 0.000 0.749 121 L CB -0.788 41.271 42.059 0.000 0.000 0.893 121 L HN 0.142 nan 8.230 nan 0.000 0.432 122 A N -0.800 122.021 122.820 0.001 0.000 1.877 122 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 122 A C 2.336 179.921 177.584 0.002 0.000 1.186 122 A CA 1.939 53.976 52.037 0.001 0.000 0.620 122 A CB -0.985 18.016 19.000 0.002 0.000 0.822 122 A HN 0.495 nan 8.150 nan 0.000 0.443 123 L N -0.245 120.980 121.223 0.004 0.000 2.017 123 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 123 L C 2.396 179.274 176.870 0.013 0.000 1.073 123 L CA 1.519 56.364 54.840 0.008 0.000 0.745 123 L CB -0.246 41.819 42.059 0.010 0.000 0.894 123 L HN 0.451 nan 8.230 nan 0.000 0.432 124 I N -0.413 120.162 120.570 0.008 0.000 2.127 124 I HA -0.361 3.807 4.170 -0.003 0.000 0.241 124 I C 2.475 178.583 176.117 -0.016 0.000 1.075 124 I CA 1.560 62.862 61.300 0.002 0.000 1.334 124 I CB -0.452 37.541 38.000 -0.011 0.000 1.040 124 I HN 0.250 nan 8.210 nan 0.000 0.405 125 K N 0.388 120.776 120.400 -0.021 0.000 2.097 125 K HA -0.249 4.069 4.320 -0.003 0.000 0.206 125 K C 2.050 178.633 176.600 -0.028 0.000 1.049 125 K CA 1.565 57.832 56.287 -0.034 0.000 0.933 125 K CB -0.276 32.215 32.500 -0.016 0.000 0.717 125 K HN 0.420 nan 8.250 nan 0.000 0.442 126 E N 1.263 121.457 120.200 -0.009 0.000 2.106 126 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 126 E C 1.675 178.270 176.600 -0.008 0.000 0.984 126 E CA 0.987 57.385 56.400 -0.004 0.000 0.806 126 E CB 0.276 29.976 29.700 -0.000 0.000 0.750 126 E HN 0.041 nan 8.360 nan 0.000 0.458 127 K N 0.543 120.949 120.400 0.009 0.000 2.097 127 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 127 K C 2.193 178.826 176.600 0.054 0.000 1.049 127 K CA 0.834 57.147 56.287 0.042 0.000 0.933 127 K CB -0.349 32.260 32.500 0.181 0.000 0.717 127 K HN 0.315 nan 8.250 nan 0.000 0.442 128 I N 1.982 122.531 120.570 -0.036 0.000 2.179 128 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 128 I C 2.453 178.395 176.117 -0.293 0.000 1.088 128 I CA 1.521 62.650 61.300 -0.285 0.000 1.357 128 I CB -0.213 37.471 38.000 -0.527 0.000 1.051 128 I HN 0.219 nan 8.210 nan 0.000 0.409 129 K N 0.387 120.726 120.400 -0.103 0.000 2.167 129 K HA -0.031 4.287 4.320 -0.003 0.000 0.203 129 K C 1.284 177.967 176.600 0.139 0.000 1.052 129 K CA 1.551 57.894 56.287 0.093 0.000 0.956 129 K CB -0.370 32.211 32.500 0.135 0.000 0.735 129 K HN 0.398 nan 8.250 nan 0.000 0.451 130 N N 0.036 118.755 118.700 0.031 0.000 2.415 130 N HA 0.031 4.769 4.740 -0.003 0.000 0.174 130 N C 1.780 177.251 175.510 -0.066 0.000 1.048 130 N CA 0.088 53.143 53.050 0.009 0.000 0.895 130 N CB 0.384 38.865 38.487 -0.011 0.000 1.036 130 N HN 0.166 nan 8.380 nan 0.000 0.449 131 R N -0.719 119.690 120.500 -0.153 0.000 2.191 131 R HA 0.145 4.483 4.340 -0.003 0.000 0.187 131 R C 1.152 177.208 176.300 -0.406 0.000 1.078 131 R CA 0.237 56.128 56.100 -0.348 0.000 1.139 131 R CB -0.127 29.836 30.300 -0.562 0.000 1.120 131 R HN 0.028 nan 8.270 nan 0.000 0.536 132 Y N -0.161 120.087 120.300 -0.086 0.000 2.201 132 Y HA 0.015 4.563 4.550 -0.004 0.000 0.292 132 Y C 2.036 177.984 175.900 0.081 0.000 1.119 132 Y CA 1.079 59.167 58.100 -0.019 0.000 1.127 132 Y CB -0.359 38.153 38.460 0.088 0.000 1.019 132 Y HN 0.011 nan 8.280 nan 0.000 0.514 133 F N -0.036 119.824 119.950 -0.150 0.000 2.134 133 F HA -0.086 4.439 4.527 -0.004 0.000 0.299 133 F C -0.494 174.954 175.800 -0.587 0.000 1.097 133 F CA 0.509 58.166 58.000 -0.570 0.000 1.264 133 F CB -2.438 35.747 39.000 -1.360 0.000 1.001 133 F HN 0.061 nan 8.300 nan 0.000 0.479 134 P HA -0.165 nan 4.420 nan 0.000 0.216 134 P C 1.631 178.886 177.300 -0.074 0.000 1.150 134 P CA 2.340 65.470 63.100 0.051 0.000 0.837 134 P CB -0.158 31.599 31.700 0.096 0.000 0.786 135 A N -1.522 121.171 122.820 -0.213 0.000 1.902 135 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 135 A C 1.861 179.169 177.584 -0.461 0.000 1.181 135 A CA 1.551 53.357 52.037 -0.385 0.000 0.623 135 A CB -1.697 16.956 19.000 -0.579 0.000 0.818 135 A HN 0.087 nan 8.150 nan 0.000 0.443 136 F N -0.468 119.408 119.950 -0.123 0.000 2.234 136 F HA 0.048 4.572 4.527 -0.004 0.000 0.296 136 F C 2.249 177.942 175.800 -0.178 0.000 1.089 136 F CA 1.221 59.105 58.000 -0.194 0.000 1.343 136 F CB -0.565 38.326 39.000 -0.182 0.000 1.040 136 F HN 0.301 nan 8.300 nan 0.000 0.498 137 E N 0.954 121.163 120.200 0.016 0.000 2.118 137 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 137 E C 2.207 178.800 176.600 -0.012 0.000 0.992 137 E CA 1.507 57.932 56.400 0.041 0.000 0.804 137 E CB -0.150 29.675 29.700 0.208 0.000 0.741 137 E HN 0.276 nan 8.360 nan 0.000 0.458 138 K N -0.365 120.007 120.400 -0.047 0.000 2.057 138 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 138 K C 1.983 178.507 176.600 -0.127 0.000 1.050 138 K CA 1.315 57.559 56.287 -0.072 0.000 0.935 138 K CB -0.036 32.417 32.500 -0.078 0.000 0.715 138 K HN 0.063 nan 8.250 nan 0.000 0.439 139 V N 2.134 121.950 119.914 -0.164 0.000 2.252 139 V HA -0.298 3.820 4.120 -0.003 0.000 0.249 139 V C 2.389 178.264 176.094 -0.365 0.000 1.056 139 V CA 1.838 64.010 62.300 -0.212 0.000 1.022 139 V CB -0.467 31.206 31.823 -0.250 0.000 0.641 139 V HN 0.335 nan 8.190 nan 0.000 0.445 140 L N -0.322 120.763 121.223 -0.230 0.000 2.079 140 L HA -0.230 4.107 4.340 -0.003 0.000 0.210 140 L C 2.583 179.302 176.870 -0.252 0.000 1.081 140 L CA 1.974 56.678 54.840 -0.226 0.000 0.752 140 L CB -0.585 41.438 42.059 -0.060 0.000 0.896 140 L HN 0.331 nan 8.230 nan 0.000 0.433 141 K N -0.048 120.251 120.400 -0.168 0.000 2.228 141 K HA -0.121 4.197 4.320 -0.003 0.000 0.202 141 K C 2.365 178.891 176.600 -0.124 0.000 1.051 141 K CA 1.159 57.385 56.287 -0.102 0.000 0.960 141 K CB 0.100 32.570 32.500 -0.051 0.000 0.743 141 K HN 0.328 nan 8.250 nan 0.000 0.458 142 S N 0.437 116.022 115.700 -0.193 0.000 2.399 142 S HA -0.178 4.290 4.470 -0.003 0.000 0.231 142 S C 1.729 176.286 174.600 -0.071 0.000 1.022 142 S CA 1.452 59.575 58.200 -0.128 0.000 0.983 142 S CB -0.498 62.636 63.200 -0.111 0.000 0.803 142 S HN 0.662 nan 8.310 nan 0.000 0.480 143 H N -1.519 117.574 119.070 0.039 0.000 2.885 143 H HA 0.548 5.102 4.556 -0.004 0.000 0.260 143 H C 1.571 176.916 175.328 0.029 0.000 0.985 143 H CA -0.046 56.026 56.048 0.041 0.000 1.210 143 H CB -0.589 29.208 29.762 0.059 0.000 1.466 143 H HN 0.476 nan 8.280 nan 0.000 0.493 144 G N 0.228 109.137 108.800 0.182 0.000 2.148 144 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.254 144 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.254 144 G C 0.056 175.071 174.900 0.191 0.000 0.981 144 G CA 0.464 45.645 45.100 0.135 0.000 0.670 144 G HN 0.596 nan 8.290 nan 0.000 0.528 145 Q N -0.736 119.311 119.800 0.411 0.000 2.180 145 Q HA 0.457 4.795 4.340 -0.003 0.000 0.241 145 Q C 0.557 176.584 176.000 0.044 0.000 0.970 145 Q CA -0.678 55.202 55.803 0.128 0.000 0.919 145 Q CB 0.702 29.387 28.738 -0.088 0.000 1.222 145 Q HN 0.087 nan 8.270 nan 0.000 0.482 146 D N -0.565 119.760 120.400 -0.124 0.000 2.269 146 D HA -0.017 4.621 4.640 -0.003 0.000 0.208 146 D C -0.454 175.471 176.300 -0.626 0.000 0.963 146 D CA 1.245 55.000 54.000 -0.408 0.000 0.864 146 D CB 0.247 40.661 40.800 -0.644 0.000 0.936 146 D HN 0.275 nan 8.370 nan 0.000 0.505 147 Y N -0.967 119.352 120.300 0.032 0.000 2.570 147 Y HA 0.329 4.877 4.550 -0.003 0.000 0.345 147 Y C 1.258 177.210 175.900 0.086 0.000 1.014 147 Y CA -0.912 57.209 58.100 0.036 0.000 1.063 147 Y CB 1.219 39.679 38.460 -0.001 0.000 1.272 147 Y HN -0.377 nan 8.280 nan 0.000 0.477 148 L N 0.480 121.882 121.223 0.298 0.000 2.046 148 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 148 L C -0.195 176.922 176.870 0.411 0.000 1.077 148 L CA 1.082 56.145 54.840 0.372 0.000 0.747 148 L CB -0.174 42.091 42.059 0.344 0.000 0.896 148 L HN 0.317 nan 8.230 nan 0.000 0.432 149 V N -1.057 119.007 119.914 0.250 0.000 2.686 149 V HA 0.522 4.640 4.120 -0.003 0.000 0.306 149 V C 0.631 176.754 176.094 0.049 0.000 1.065 149 V CA -0.259 62.137 62.300 0.161 0.000 0.894 149 V CB 1.347 33.258 31.823 0.147 0.000 1.004 149 V HN 0.378 nan 8.190 nan 0.000 0.424 150 G N 4.246 113.049 108.800 0.005 0.000 2.187 150 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.261 150 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.261 150 G C 0.553 175.436 174.900 -0.029 0.000 1.000 150 G CA 0.769 45.859 45.100 -0.017 0.000 0.718 150 G HN 1.419 nan 8.290 nan 0.000 0.519 151 N N -1.128 117.555 118.700 -0.027 0.000 2.725 151 N HA -0.183 4.555 4.740 -0.003 0.000 0.251 151 N C -0.112 175.431 175.510 0.056 0.000 1.031 151 N CA 2.223 55.308 53.050 0.058 0.000 0.720 151 N CB -0.816 37.683 38.487 0.021 0.000 0.930 151 N HN 1.119 nan 8.380 nan 0.000 0.543 152 K N 0.008 120.336 120.400 -0.121 0.000 2.583 152 K HA 0.232 4.550 4.320 -0.003 0.000 0.260 152 K C -0.997 175.151 176.600 -0.753 0.000 0.931 152 K CA -0.816 55.164 56.287 -0.510 0.000 0.849 152 K CB 0.770 33.136 32.500 -0.224 0.000 1.347 152 K HN 0.035 nan 8.250 nan 0.000 0.425 153 L N 3.229 123.784 121.223 -1.113 0.000 2.615 153 L HA 0.048 4.386 4.340 -0.003 0.000 0.284 153 L C -0.401 176.331 176.870 -0.230 0.000 1.237 153 L CA 1.378 55.887 54.840 -0.552 0.000 0.905 153 L CB 0.189 42.041 42.059 -0.344 0.000 1.149 153 L HN 0.710 nan 8.230 nan 0.000 0.499 154 S N 4.202 119.838 115.700 -0.106 0.000 2.697 154 S HA 0.558 5.026 4.470 -0.003 0.000 0.289 154 S C 0.785 175.307 174.600 -0.130 0.000 1.149 154 S CA -0.386 57.765 58.200 -0.083 0.000 0.850 154 S CB 1.269 64.457 63.200 -0.022 0.000 1.151 154 S HN 0.756 nan 8.310 nan 0.000 0.491 155 R N 0.118 120.491 120.500 -0.212 0.000 2.200 155 R HA -0.004 4.334 4.340 -0.003 0.000 0.234 155 R C 1.864 177.870 176.300 -0.490 0.000 1.127 155 R CA 1.443 57.269 56.100 -0.457 0.000 0.989 155 R CB -1.057 28.925 30.300 -0.531 0.000 0.869 155 R HN 0.641 nan 8.270 nan 0.000 0.459 156 A N 2.036 124.753 122.820 -0.172 0.000 1.898 156 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 156 A C 1.629 179.175 177.584 -0.063 0.000 1.181 156 A CA 1.645 53.664 52.037 -0.029 0.000 0.620 156 A CB -0.335 18.770 19.000 0.175 0.000 0.819 156 A HN 0.395 nan 8.150 nan 0.000 0.442 157 D N 0.070 120.453 120.400 -0.029 0.000 2.144 157 D HA -0.111 4.527 4.640 -0.003 0.000 0.200 157 D C 1.886 178.155 176.300 -0.052 0.000 0.978 157 D CA 1.011 55.011 54.000 -0.001 0.000 0.833 157 D CB -0.215 40.660 40.800 0.125 0.000 0.961 157 D HN 0.315 nan 8.370 nan 0.000 0.470 158 I N 1.453 121.965 120.570 -0.097 0.000 2.202 158 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 158 I C 2.308 178.347 176.117 -0.129 0.000 1.091 158 I CA 1.346 62.603 61.300 -0.073 0.000 1.368 158 I CB -1.291 36.650 38.000 -0.098 0.000 1.058 158 I HN 0.084 nan 8.210 nan 0.000 0.410 159 H N 0.095 119.075 119.070 -0.150 0.000 2.357 159 H HA -0.101 4.453 4.556 -0.004 0.000 0.301 159 H C 2.110 177.258 175.328 -0.299 0.000 1.082 159 H CA 1.057 56.972 56.048 -0.221 0.000 1.342 159 H CB -0.597 29.077 29.762 -0.147 0.000 1.389 159 H HN 0.177 nan 8.280 nan 0.000 0.511 160 L N 0.423 121.544 121.223 -0.170 0.000 2.046 160 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 160 L C 2.310 179.001 176.870 -0.297 0.000 1.077 160 L CA 1.120 55.772 54.840 -0.313 0.000 0.747 160 L CB -0.625 41.167 42.059 -0.445 0.000 0.896 160 L HN -0.015 nan 8.230 nan 0.000 0.432 161 V N -0.252 119.517 119.914 -0.242 0.000 2.379 161 V HA -0.250 3.868 4.120 -0.003 0.000 0.245 161 V C 2.555 178.441 176.094 -0.347 0.000 1.044 161 V CA 1.752 63.941 62.300 -0.184 0.000 1.036 161 V CB -0.577 31.254 31.823 0.012 0.000 0.664 161 V HN 0.599 nan 8.190 nan 0.000 0.453 162 E N 0.121 119.837 120.200 -0.807 0.000 2.070 162 E HA -0.305 4.043 4.350 -0.003 0.000 0.197 162 E C 2.193 178.190 176.600 -1.005 0.000 1.004 162 E CA 1.911 57.468 56.400 -1.405 0.000 0.805 162 E CB -0.179 28.532 29.700 -1.648 0.000 0.744 162 E HN 0.448 nan 8.360 nan 0.000 0.451 163 L N 0.978 121.844 121.223 -0.595 0.000 2.131 163 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 163 L C 2.155 178.896 176.870 -0.215 0.000 1.092 163 L CA 1.379 56.012 54.840 -0.346 0.000 0.759 163 L CB -0.303 41.661 42.059 -0.157 0.000 0.903 163 L HN 0.227 nan 8.230 nan 0.000 0.435 164 L N -1.984 119.103 121.223 -0.227 0.000 2.046 164 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 164 L C 2.463 179.223 176.870 -0.183 0.000 1.077 164 L CA 1.429 56.170 54.840 -0.165 0.000 0.747 164 L CB -0.890 41.007 42.059 -0.270 0.000 0.896 164 L HN 0.245 nan 8.230 nan 0.000 0.432 165 Y N -0.807 119.361 120.300 -0.221 0.000 2.114 165 Y HA -0.310 4.238 4.550 -0.004 0.000 0.282 165 Y C 2.608 178.522 175.900 0.024 0.000 1.165 165 Y CA 1.871 59.906 58.100 -0.108 0.000 1.148 165 Y CB -0.606 37.784 38.460 -0.117 0.000 0.972 165 Y HN 0.067 nan 8.280 nan 0.000 0.504 166 Y N -1.434 118.950 120.300 0.140 0.000 2.200 166 Y HA -0.180 4.368 4.550 -0.004 0.000 0.290 166 Y C 2.534 178.472 175.900 0.064 0.000 1.137 166 Y CA 0.440 58.592 58.100 0.087 0.000 1.163 166 Y CB -1.470 37.013 38.460 0.039 0.000 0.988 166 Y HN -0.098 nan 8.280 nan 0.000 0.518 167 V N 0.413 120.449 119.914 0.204 0.000 2.392 167 V HA -0.300 3.818 4.120 -0.003 0.000 0.249 167 V C 2.353 178.526 176.094 0.131 0.000 1.059 167 V CA 2.156 64.548 62.300 0.153 0.000 1.051 167 V CB -0.629 31.327 31.823 0.223 0.000 0.658 167 V HN 0.417 nan 8.190 nan 0.000 0.455 168 E N 0.259 120.524 120.200 0.108 0.000 2.110 168 E HA -0.267 4.081 4.350 -0.003 0.000 0.193 168 E C 2.148 178.809 176.600 0.101 0.000 0.988 168 E CA 1.592 58.038 56.400 0.077 0.000 0.804 168 E CB -0.082 29.620 29.700 0.004 0.000 0.745 168 E HN 0.722 nan 8.360 nan 0.000 0.458 169 E N 0.008 120.295 120.200 0.145 0.000 2.150 169 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 169 E C 2.032 178.689 176.600 0.095 0.000 0.985 169 E CA 0.628 57.108 56.400 0.134 0.000 0.814 169 E CB 0.021 29.826 29.700 0.175 0.000 0.752 169 E HN 0.211 nan 8.360 nan 0.000 0.466 170 L N 0.680 121.959 121.223 0.093 0.000 2.044 170 L HA -0.009 4.329 4.340 -0.003 0.000 0.205 170 L C 0.148 177.049 176.870 0.050 0.000 1.075 170 L CA 1.403 56.279 54.840 0.061 0.000 0.747 170 L CB 0.547 42.636 42.059 0.051 0.000 0.903 170 L HN -0.070 nan 8.230 nan 0.000 0.435 171 D N -2.271 118.165 120.400 0.059 0.000 2.369 171 D HA 0.084 4.722 4.640 -0.003 0.000 0.212 171 D C 0.409 176.750 176.300 0.070 0.000 1.326 171 D CA 0.603 54.636 54.000 0.054 0.000 0.933 171 D CB 1.051 41.877 40.800 0.042 0.000 1.516 171 D HN 0.110 nan 8.370 nan 0.000 0.557 172 S N 1.133 116.871 115.700 0.063 0.000 2.607 172 S HA -0.090 4.378 4.470 -0.003 0.000 0.224 172 S C 1.646 176.290 174.600 0.074 0.000 0.969 172 S CA 0.904 59.143 58.200 0.065 0.000 0.927 172 S CB -0.122 63.106 63.200 0.048 0.000 0.772 172 S HN 0.351 nan 8.310 nan 0.000 0.533 173 S N 1.551 117.295 115.700 0.074 0.000 2.496 173 S HA 0.183 4.651 4.470 -0.003 0.000 0.224 173 S C 1.682 176.359 174.600 0.129 0.000 0.996 173 S CA 0.021 58.269 58.200 0.080 0.000 0.927 173 S CB -0.733 62.501 63.200 0.056 0.000 0.774 173 S HN 0.540 nan 8.310 nan 0.000 0.524 174 L N 0.580 121.897 121.223 0.157 0.000 2.083 174 L HA 0.111 4.449 4.340 -0.003 0.000 0.209 174 L C 2.472 179.628 176.870 0.476 0.000 1.083 174 L CA 1.277 56.253 54.840 0.227 0.000 0.752 174 L CB -0.436 41.687 42.059 0.106 0.000 0.899 174 L HN 0.364 nan 8.230 nan 0.000 0.433 175 I N -0.235 120.608 120.570 0.455 0.000 3.428 175 I HA -0.171 3.997 4.170 -0.003 0.000 0.286 175 I C 2.402 178.729 176.117 0.350 0.000 1.287 175 I CA 0.464 62.062 61.300 0.497 0.000 1.396 175 I CB 0.117 38.234 38.000 0.195 0.000 1.062 175 I HN 0.293 nan 8.210 nan 0.000 0.471 176 S N 0.146 115.970 115.700 0.206 0.000 2.383 176 S HA -0.196 4.272 4.470 -0.003 0.000 0.229 176 S C 1.887 176.467 174.600 -0.033 0.000 1.030 176 S CA 1.386 59.626 58.200 0.067 0.000 1.002 176 S CB -0.796 62.426 63.200 0.037 0.000 0.829 176 S HN 0.602 nan 8.310 nan 0.000 0.467 177 S N 0.086 115.680 115.700 -0.178 0.000 2.631 177 S HA 0.318 4.786 4.470 -0.003 0.000 0.217 177 S C -0.205 173.952 174.600 -0.738 0.000 0.958 177 S CA -0.715 57.206 58.200 -0.465 0.000 0.920 177 S CB -0.717 62.144 63.200 -0.566 0.000 0.776 177 S HN 0.405 nan 8.310 nan 0.000 0.517 178 F N 2.333 122.299 119.950 0.026 0.000 2.449 178 F HA 0.440 4.965 4.527 -0.003 0.000 0.344 178 F C -1.773 173.996 175.800 -0.052 0.000 1.180 178 F CA -2.511 55.482 58.000 -0.012 0.000 1.209 178 F CB 1.409 40.393 39.000 -0.027 0.000 1.440 178 F HN 0.010 nan 8.300 nan 0.000 0.526 179 P HA -0.151 nan 4.420 nan 0.000 0.218 179 P C 1.536 178.841 177.300 0.009 0.000 1.149 179 P CA 1.373 64.480 63.100 0.011 0.000 0.817 179 P CB 0.579 32.271 31.700 -0.013 0.000 0.785 180 L N -1.336 119.900 121.223 0.023 0.000 2.179 180 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 180 L C 2.765 179.611 176.870 -0.039 0.000 1.096 180 L CA 0.760 55.596 54.840 -0.006 0.000 0.779 180 L CB -0.729 41.329 42.059 -0.001 0.000 0.922 180 L HN -0.096 nan 8.230 nan 0.000 0.443 181 L N -0.254 120.938 121.223 -0.051 0.000 2.093 181 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 181 L C 2.573 179.358 176.870 -0.142 0.000 1.085 181 L CA 1.252 55.996 54.840 -0.159 0.000 0.755 181 L CB -0.350 41.513 42.059 -0.326 0.000 0.904 181 L HN 0.202 nan 8.230 nan 0.000 0.435 182 K N 0.109 120.458 120.400 -0.084 0.000 2.097 182 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 182 K C 2.192 178.754 176.600 -0.064 0.000 1.049 182 K CA 1.409 57.652 56.287 -0.073 0.000 0.933 182 K CB -0.256 32.224 32.500 -0.034 0.000 0.717 182 K HN 0.277 nan 8.250 nan 0.000 0.442 183 A N 1.285 124.074 122.820 -0.052 0.000 1.929 183 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 183 A C 2.101 179.651 177.584 -0.057 0.000 1.176 183 A CA 0.863 52.872 52.037 -0.046 0.000 0.628 183 A CB -0.397 18.579 19.000 -0.039 0.000 0.816 183 A HN 0.235 nan 8.150 nan 0.000 0.444 184 L N 0.084 121.263 121.223 -0.073 0.000 2.017 184 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 184 L C 2.318 179.155 176.870 -0.054 0.000 1.073 184 L CA 2.650 57.443 54.840 -0.079 0.000 0.745 184 L CB -0.463 41.540 42.059 -0.092 0.000 0.894 184 L HN 0.429 nan 8.230 nan 0.000 0.432 185 K N -1.310 119.045 120.400 -0.074 0.000 2.032 185 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 185 K C 1.876 178.486 176.600 0.017 0.000 1.048 185 K CA 2.102 58.359 56.287 -0.051 0.000 0.927 185 K CB -0.269 32.138 32.500 -0.155 0.000 0.712 185 K HN 0.430 nan 8.250 nan 0.000 0.441 186 T N 0.684 115.234 114.554 -0.008 0.000 2.708 186 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 186 T C 1.880 176.602 174.700 0.037 0.000 1.037 186 T CA 1.238 63.352 62.100 0.022 0.000 1.146 186 T CB -0.142 68.727 68.868 0.002 0.000 0.865 186 T HN 0.305 nan 8.240 nan 0.000 0.435 187 R N 0.280 120.784 120.500 0.006 0.000 2.066 187 R HA 0.009 4.347 4.340 -0.003 0.000 0.232 187 R C 2.441 178.769 176.300 0.047 0.000 1.131 187 R CA 1.072 57.173 56.100 0.001 0.000 0.955 187 R CB -0.370 29.892 30.300 -0.064 0.000 0.851 187 R HN 0.305 nan 8.270 nan 0.000 0.432 188 I N 0.689 121.297 120.570 0.064 0.000 2.286 188 I HA -0.194 3.974 4.170 -0.003 0.000 0.248 188 I C 1.957 178.171 176.117 0.161 0.000 1.115 188 I CA 1.419 62.795 61.300 0.128 0.000 1.392 188 I CB -0.991 37.096 38.000 0.144 0.000 1.065 188 I HN 0.058 nan 8.210 nan 0.000 0.418 189 S N 0.944 116.754 115.700 0.183 0.000 2.507 189 S HA -0.053 4.415 4.470 -0.003 0.000 0.235 189 S C 1.541 176.219 174.600 0.131 0.000 0.988 189 S CA 0.614 58.944 58.200 0.217 0.000 0.944 189 S CB -0.229 63.145 63.200 0.290 0.000 0.762 189 S HN 0.471 nan 8.310 nan 0.000 0.526 190 N N 0.771 119.531 118.700 0.100 0.000 2.299 190 N HA 0.196 4.933 4.740 -0.003 0.000 0.187 190 N C 0.010 175.557 175.510 0.063 0.000 1.099 190 N CA 0.031 53.123 53.050 0.070 0.000 0.867 190 N CB 0.160 38.680 38.487 0.054 0.000 0.974 190 N HN 0.364 nan 8.380 nan 0.000 0.477 191 L N 2.039 123.308 121.223 0.076 0.000 2.514 191 L HA 0.013 4.351 4.340 -0.003 0.000 0.280 191 L C -0.983 175.913 176.870 0.043 0.000 1.223 191 L CA -1.003 53.877 54.840 0.067 0.000 0.864 191 L CB 0.159 42.267 42.059 0.083 0.000 1.118 191 L HN -0.150 nan 8.230 nan 0.000 0.494 192 P HA -0.222 nan 4.420 nan 0.000 0.215 192 P C 1.596 178.901 177.300 0.007 0.000 1.163 192 P CA 1.978 65.088 63.100 0.015 0.000 0.894 192 P CB -0.033 31.673 31.700 0.010 0.000 0.791 193 T N -3.569 110.983 114.554 -0.002 0.000 2.867 193 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 193 T C 1.798 176.489 174.700 -0.016 0.000 1.057 193 T CA 1.258 63.347 62.100 -0.019 0.000 1.136 193 T CB -1.359 67.481 68.868 -0.047 0.000 0.874 193 T HN -0.103 nan 8.240 nan 0.000 0.466 194 V N 1.260 121.172 119.914 -0.004 0.000 2.535 194 V HA 0.053 4.171 4.120 -0.003 0.000 0.246 194 V C 2.758 178.856 176.094 0.008 0.000 1.045 194 V CA 1.388 63.684 62.300 -0.006 0.000 1.058 194 V CB -0.525 31.334 31.823 0.060 0.000 0.689 194 V HN 0.467 nan 8.190 nan 0.000 0.461 195 K N 0.617 121.030 120.400 0.021 0.000 2.032 195 K HA -0.245 4.073 4.320 -0.003 0.000 0.209 195 K C 2.294 178.888 176.600 -0.009 0.000 1.048 195 K CA 1.818 58.114 56.287 0.014 0.000 0.927 195 K CB -0.149 32.364 32.500 0.022 0.000 0.712 195 K HN 0.314 nan 8.250 nan 0.000 0.441 196 K N -0.344 120.057 120.400 0.001 0.000 2.057 196 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 196 K C 2.022 178.620 176.600 -0.005 0.000 1.049 196 K CA 1.447 57.731 56.287 -0.005 0.000 0.931 196 K CB -0.218 32.284 32.500 0.004 0.000 0.714 196 K HN 0.121 nan 8.250 nan 0.000 0.440 197 F N 1.408 121.244 119.950 -0.191 0.000 2.234 197 F HA -0.080 4.445 4.527 -0.003 0.000 0.299 197 F C 1.553 177.166 175.800 -0.311 0.000 1.087 197 F CA 1.125 58.957 58.000 -0.280 0.000 1.340 197 F CB 0.042 38.778 39.000 -0.441 0.000 1.031 197 F HN -0.028 nan 8.300 nan 0.000 0.500 198 L N -0.598 120.473 121.223 -0.254 0.000 2.418 198 L HA -0.006 4.332 4.340 -0.003 0.000 0.218 198 L C 1.030 177.774 176.870 -0.210 0.000 1.125 198 L CA 0.201 54.858 54.840 -0.306 0.000 0.835 198 L CB -0.479 41.472 42.059 -0.181 0.000 0.953 198 L HN 0.037 nan 8.230 nan 0.000 0.454 199 Q N 0.194 119.903 119.800 -0.151 0.000 2.368 199 Q HA 0.198 4.536 4.340 -0.003 0.000 0.237 199 Q C -2.053 173.869 176.000 -0.130 0.000 0.987 199 Q CA -1.912 53.827 55.803 -0.106 0.000 0.896 199 Q CB 0.260 28.959 28.738 -0.065 0.000 1.241 199 Q HN -0.066 nan 8.270 nan 0.000 0.485 200 P HA 0.007 nan 4.420 nan 0.000 0.271 200 P C 0.218 177.462 177.300 -0.093 0.000 1.233 200 P CA 0.592 63.636 63.100 -0.094 0.000 0.789 200 P CB 0.361 32.025 31.700 -0.060 0.000 0.951 201 G N -0.287 108.458 108.800 -0.091 0.000 2.179 201 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 201 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 201 G C 0.424 175.269 174.900 -0.090 0.000 0.977 201 G CA 0.409 45.465 45.100 -0.075 0.000 0.641 201 G HN 0.855 nan 8.290 nan 0.000 0.533 202 S N -0.321 115.296 115.700 -0.138 0.000 2.686 202 S HA 0.698 5.166 4.470 -0.003 0.000 0.270 202 S C -1.083 173.438 174.600 -0.132 0.000 1.194 202 S CA -0.475 57.639 58.200 -0.145 0.000 0.990 202 S CB 1.805 64.861 63.200 -0.240 0.000 1.029 202 S HN -0.046 nan 8.310 nan 0.000 0.560 203 P HA 0.177 nan 4.420 nan 0.000 0.245 203 P C 0.159 177.498 177.300 0.066 0.000 1.212 203 P CA 0.069 63.236 63.100 0.112 0.000 0.774 203 P CB 0.038 31.917 31.700 0.298 0.000 0.999 204 R N 1.489 121.741 120.500 -0.413 0.000 2.570 204 R HA 0.083 4.421 4.340 -0.003 0.000 0.277 204 R C 0.047 176.252 176.300 -0.159 0.000 1.039 204 R CA 0.291 56.036 56.100 -0.591 0.000 1.065 204 R CB 0.326 29.770 30.300 -1.427 0.000 0.964 204 R HN -0.126 nan 8.270 nan 0.000 0.428 205 K N 4.955 125.375 120.400 0.033 0.000 2.156 205 K HA 0.461 4.778 4.320 -0.003 0.000 0.250 205 K C -2.300 174.341 176.600 0.068 0.000 0.955 205 K CA -1.983 54.345 56.287 0.067 0.000 0.855 205 K CB 1.620 34.206 32.500 0.144 0.000 1.101 205 K HN 0.540 nan 8.250 nan 0.000 0.434 206 P HA 0.351 nan 4.420 nan 0.000 0.278 206 P C -2.596 174.732 177.300 0.047 0.000 1.266 206 P CA -1.720 61.404 63.100 0.040 0.000 0.807 206 P CB -0.362 31.344 31.700 0.011 0.000 1.094 207 P HA 0.152 nan 4.420 nan 0.000 0.269 207 P C 0.096 177.397 177.300 0.002 0.000 1.217 207 P CA -0.004 63.106 63.100 0.017 0.000 0.783 207 P CB 0.198 31.914 31.700 0.027 0.000 0.898 208 M N 2.651 122.243 119.600 -0.014 0.000 2.228 208 M HA 0.262 4.740 4.480 -0.003 0.000 0.326 208 M C -0.074 176.215 176.300 -0.020 0.000 1.122 208 M CA 0.785 56.073 55.300 -0.020 0.000 1.161 208 M CB 0.245 32.827 32.600 -0.030 0.000 1.437 208 M HN 0.442 nan 8.290 nan 0.000 0.465 209 D N 0.000 120.386 120.400 -0.024 0.000 6.856 209 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 209 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 209 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683