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 3kz1_1_F DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.595 177.584 0.018 0.000 1.274 3 A CA 0.000 52.046 52.037 0.015 0.000 0.836 3 A CB 0.000 19.007 19.000 0.012 0.000 0.831 4 I N 0.776 121.359 120.570 0.022 0.000 2.530 4 I HA 0.592 4.762 4.170 -0.001 0.000 0.297 4 I C 0.339 176.475 176.117 0.031 0.000 1.011 4 I CA -0.737 60.578 61.300 0.025 0.000 1.107 4 I CB 2.158 40.172 38.000 0.024 0.000 1.285 4 I HN 0.494 nan 8.210 nan 0.000 0.436 5 R N 4.585 125.105 120.500 0.035 0.000 2.460 5 R HA 0.641 4.981 4.340 -0.001 0.000 0.303 5 R C -0.983 175.346 176.300 0.049 0.000 0.968 5 R CA -1.019 55.109 56.100 0.047 0.000 0.889 5 R CB 1.674 32.005 30.300 0.051 0.000 1.123 5 R HN 0.371 nan 8.270 nan 0.000 0.455 6 K N 2.007 122.445 120.400 0.063 0.000 2.469 6 K HA 0.312 4.632 4.320 -0.001 0.000 0.254 6 K C -1.131 175.524 176.600 0.091 0.000 0.939 6 K CA -0.823 55.500 56.287 0.059 0.000 0.812 6 K CB 2.593 35.122 32.500 0.047 0.000 1.301 6 K HN 0.392 nan 8.250 nan 0.000 0.433 7 K N 2.603 123.043 120.400 0.067 0.000 2.274 7 K HA 0.412 4.732 4.320 -0.001 0.000 0.262 7 K C -0.982 175.652 176.600 0.057 0.000 0.961 7 K CA -0.794 55.542 56.287 0.082 0.000 0.833 7 K CB 0.852 33.335 32.500 -0.028 0.000 1.102 7 K HN 0.460 nan 8.250 nan 0.000 0.436 8 L N 3.541 124.851 121.223 0.144 0.000 2.365 8 L HA 0.564 4.903 4.340 -0.001 0.000 0.273 8 L C -1.619 175.352 176.870 0.168 0.000 1.000 8 L CA -0.537 54.383 54.840 0.133 0.000 0.819 8 L CB 1.889 44.055 42.059 0.179 0.000 1.284 8 L HN 0.300 nan 8.230 nan 0.000 0.418 9 V N 5.746 125.724 119.914 0.105 0.000 2.495 9 V HA 0.514 4.633 4.120 -0.001 0.000 0.298 9 V C -0.175 175.984 176.094 0.107 0.000 1.031 9 V CA -0.461 61.915 62.300 0.128 0.000 0.871 9 V CB 1.686 33.577 31.823 0.113 0.000 0.988 9 V HN 0.862 nan 8.190 nan 0.000 0.432 10 I N 6.315 126.939 120.570 0.090 0.000 2.354 10 I HA 0.736 4.906 4.170 -0.001 0.000 0.292 10 I C -0.547 175.551 176.117 -0.031 0.000 0.989 10 I CA -0.439 60.876 61.300 0.025 0.000 1.188 10 I CB 1.405 39.425 38.000 0.033 0.000 1.342 10 I HN 0.584 nan 8.210 nan 0.000 0.457 11 V N 3.965 123.811 119.914 -0.114 0.000 3.040 11 V HA 1.117 5.236 4.120 -0.001 0.000 0.312 11 V C -0.234 175.472 176.094 -0.646 0.000 1.115 11 V CA -0.042 62.063 62.300 -0.325 0.000 0.998 11 V CB 1.156 32.882 31.823 -0.163 0.000 1.042 11 V HN 1.075 nan 8.190 nan 0.000 0.433 12 G N 0.772 108.816 108.800 -1.260 0.000 2.352 12 G HA2 0.348 4.307 3.960 -0.001 0.000 0.302 12 G HA3 0.348 4.307 3.960 -0.001 0.000 0.302 12 G C -1.794 172.713 174.900 -0.655 0.000 1.370 12 G CA -0.662 43.700 45.100 -1.229 0.000 0.918 12 G HN 0.883 nan 8.290 nan 0.000 0.610 13 D N -0.151 120.217 120.400 -0.055 0.000 2.378 13 D HA 0.459 5.099 4.640 -0.001 0.000 0.238 13 D C 1.353 177.771 176.300 0.197 0.000 1.180 13 D CA 1.198 55.393 54.000 0.325 0.000 0.895 13 D CB 0.624 41.638 40.800 0.357 0.000 1.192 13 D HN 0.763 nan 8.370 nan 0.000 0.438 14 G N -0.130 108.821 108.800 0.252 0.000 2.321 14 G HA2 0.311 4.271 3.960 -0.001 0.000 0.237 14 G HA3 0.311 4.271 3.960 -0.001 0.000 0.237 14 G C 0.725 175.726 174.900 0.169 0.000 1.282 14 G CA 0.210 45.443 45.100 0.222 0.000 0.886 14 G HN 0.906 nan 8.290 nan 0.000 0.528 15 A N 0.097 123.020 122.820 0.171 0.000 2.816 15 A HA -0.289 4.030 4.320 -0.001 0.000 0.270 15 A C 1.900 179.464 177.584 -0.033 0.000 1.413 15 A CA 1.900 53.934 52.037 -0.005 0.000 0.866 15 A CB -2.172 16.764 19.000 -0.107 0.000 1.032 15 A HN 2.366 nan 8.150 nan 0.000 0.642 16 C N -2.353 116.958 119.300 0.018 0.000 2.626 16 C HA 0.559 5.018 4.460 -0.001 0.000 0.266 16 C C 1.869 176.843 174.990 -0.027 0.000 1.317 16 C CA 0.405 59.428 59.018 0.008 0.000 1.716 16 C CB -1.014 26.748 27.740 0.037 0.000 1.819 16 C HN 2.601 nan 8.230 nan 0.000 0.578 17 G N 1.068 109.850 108.800 -0.031 0.000 2.173 17 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.174 17 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.174 17 G C 0.625 175.509 174.900 -0.026 0.000 1.025 17 G CA 0.300 45.383 45.100 -0.029 0.000 0.706 17 G HN 0.570 nan 8.290 nan 0.000 0.499 18 K N -0.545 119.845 120.400 -0.016 0.000 2.021 18 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 18 K C 2.588 179.192 176.600 0.007 0.000 1.047 18 K CA 1.678 57.955 56.287 -0.016 0.000 0.943 18 K CB -0.247 32.237 32.500 -0.027 0.000 0.725 18 K HN 0.301 nan 8.250 nan 0.000 0.439 19 T N 1.281 115.842 114.554 0.013 0.000 2.708 19 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 19 T C 2.230 176.876 174.700 -0.090 0.000 1.037 19 T CA 1.251 63.348 62.100 -0.005 0.000 1.146 19 T CB -0.512 68.372 68.868 0.027 0.000 0.865 19 T HN 0.262 nan 8.240 nan 0.000 0.435 20 C N 1.073 120.302 119.300 -0.118 0.000 2.413 20 C HA 0.002 4.461 4.460 -0.001 0.000 0.276 20 C C 2.656 177.591 174.990 -0.092 0.000 1.248 20 C CA 0.294 59.177 59.018 -0.225 0.000 1.742 20 C CB -1.400 26.153 27.740 -0.312 0.000 2.017 20 C HN 0.494 nan 8.230 nan 0.000 0.481 21 L N 0.231 121.453 121.223 -0.001 0.000 2.083 21 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 21 L C 2.125 179.091 176.870 0.160 0.000 1.083 21 L CA 1.895 56.790 54.840 0.093 0.000 0.752 21 L CB -0.607 41.496 42.059 0.073 0.000 0.899 21 L HN 0.127 nan 8.230 nan 0.000 0.433 22 L N -0.718 120.548 121.223 0.072 0.000 2.072 22 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 22 L C 2.417 179.171 176.870 -0.193 0.000 1.079 22 L CA 1.575 56.418 54.840 0.004 0.000 0.752 22 L CB -0.803 41.232 42.059 -0.039 0.000 0.906 22 L HN 0.239 nan 8.230 nan 0.000 0.436 23 I N -1.624 118.779 120.570 -0.278 0.000 2.252 23 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 23 I C 2.379 178.392 176.117 -0.172 0.000 1.102 23 I CA 0.656 61.758 61.300 -0.330 0.000 1.385 23 I CB -0.175 37.624 38.000 -0.335 0.000 1.064 23 I HN 0.011 nan 8.210 nan 0.000 0.414 24 V N 0.769 120.644 119.914 -0.064 0.000 2.332 24 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 24 V C 2.280 178.402 176.094 0.045 0.000 1.055 24 V CA 2.020 64.340 62.300 0.032 0.000 1.038 24 V CB -0.618 31.283 31.823 0.131 0.000 0.651 24 V HN 0.367 nan 8.190 nan 0.000 0.450 25 F N 1.569 121.437 119.950 -0.138 0.000 2.163 25 F HA -0.135 4.391 4.527 -0.001 0.000 0.297 25 F C 2.633 178.269 175.800 -0.274 0.000 1.094 25 F CA 1.699 59.552 58.000 -0.245 0.000 1.290 25 F CB -0.460 38.205 39.000 -0.559 0.000 1.017 25 F HN 0.265 nan 8.300 nan 0.000 0.483 26 S N -0.601 114.866 115.700 -0.388 0.000 2.404 26 S HA -0.024 4.446 4.470 -0.001 0.000 0.223 26 S C 1.825 176.236 174.600 -0.314 0.000 1.040 26 S CA 0.644 58.572 58.200 -0.453 0.000 0.957 26 S CB -0.388 62.610 63.200 -0.337 0.000 0.826 26 S HN 0.420 nan 8.310 nan 0.000 0.491 27 K N 0.422 120.679 120.400 -0.237 0.000 2.334 27 K HA 0.164 4.483 4.320 -0.001 0.000 0.195 27 K C 0.389 176.917 176.600 -0.121 0.000 1.045 27 K CA 0.711 56.899 56.287 -0.165 0.000 1.004 27 K CB 0.051 32.465 32.500 -0.145 0.000 0.837 27 K HN 0.371 nan 8.250 nan 0.000 0.510 28 D N 1.114 121.450 120.400 -0.107 0.000 2.946 28 D HA -0.175 4.464 4.640 -0.001 0.000 0.202 28 D C -0.639 175.658 176.300 -0.005 0.000 1.068 28 D CA 1.386 55.356 54.000 -0.049 0.000 1.011 28 D CB -0.864 39.899 40.800 -0.062 0.000 1.105 28 D HN 0.514 nan 8.370 nan 0.000 0.425 29 Q N -0.453 119.341 119.800 -0.009 0.000 2.348 29 Q HA 0.528 4.868 4.340 -0.001 0.000 0.271 29 Q C -0.570 175.471 176.000 0.069 0.000 1.067 29 Q CA -1.093 54.732 55.803 0.036 0.000 0.839 29 Q CB 1.596 30.341 28.738 0.012 0.000 1.354 29 Q HN 0.272 nan 8.270 nan 0.000 0.447 30 F N 3.367 123.298 119.950 -0.030 0.000 2.404 30 F HA 0.456 4.982 4.527 -0.001 0.000 0.354 30 F C -2.232 173.557 175.800 -0.019 0.000 1.122 30 F CA -2.323 55.662 58.000 -0.024 0.000 1.080 30 F CB 1.223 40.213 39.000 -0.017 0.000 1.131 30 F HN 0.467 nan 8.300 nan 0.000 0.471 31 P HA 0.166 nan 4.420 nan 0.000 0.279 31 P C -0.511 176.664 177.300 -0.208 0.000 1.239 31 P CA -0.063 62.897 63.100 -0.233 0.000 0.789 31 P CB 1.524 33.078 31.700 -0.244 0.000 0.933 32 E N 0.721 120.953 120.200 0.054 0.000 2.244 32 E HA 0.075 4.424 4.350 -0.001 0.000 0.196 32 E C 0.355 177.032 176.600 0.128 0.000 0.939 32 E CA 0.435 56.951 56.400 0.192 0.000 0.884 32 E CB 0.116 29.925 29.700 0.182 0.000 0.850 32 E HN 0.239 nan 8.360 nan 0.000 0.481 33 V N 2.720 122.680 119.914 0.077 0.000 2.614 33 V HA -0.037 4.083 4.120 -0.001 0.000 0.291 33 V C -0.144 176.021 176.094 0.118 0.000 1.049 33 V CA -0.369 61.984 62.300 0.088 0.000 1.038 33 V CB 0.145 31.998 31.823 0.050 0.000 0.980 33 V HN 0.132 nan 8.190 nan 0.000 0.481 34 Y N 5.574 125.874 120.300 -0.001 0.000 2.404 34 Y HA 0.488 5.038 4.550 -0.001 0.000 0.344 34 Y C -0.199 175.700 175.900 -0.002 0.000 0.995 34 Y CA -0.964 57.132 58.100 -0.007 0.000 1.201 34 Y CB 0.925 39.396 38.460 0.018 0.000 1.151 34 Y HN 0.366 nan 8.280 nan 0.000 0.517 35 V N 9.375 129.165 119.914 -0.206 0.000 2.350 35 V HA 0.340 4.459 4.120 -0.001 0.000 0.285 35 V C -2.218 173.623 176.094 -0.423 0.000 1.014 35 V CA -2.074 60.036 62.300 -0.316 0.000 0.831 35 V CB 1.138 32.882 31.823 -0.132 0.000 1.000 35 V HN 0.709 nan 8.190 nan 0.000 0.433 36 P HA 0.173 nan 4.420 nan 0.000 0.265 36 P C 0.178 177.391 177.300 -0.145 0.000 1.222 36 P CA 0.162 63.062 63.100 -0.332 0.000 0.767 36 P CB 0.113 31.680 31.700 -0.221 0.000 0.801 37 T N 2.178 116.686 114.554 -0.075 0.000 2.916 37 T HA 0.096 4.445 4.350 -0.001 0.000 0.303 37 T C 1.506 176.081 174.700 -0.209 0.000 1.025 37 T CA -0.356 61.685 62.100 -0.099 0.000 1.142 37 T CB 0.736 69.576 68.868 -0.046 0.000 0.947 37 T HN 0.034 nan 8.240 nan 0.000 0.544 38 V N 1.508 121.245 119.914 -0.295 0.000 2.627 38 V HA 0.402 4.521 4.120 -0.001 0.000 0.239 38 V C -0.065 175.936 176.094 -0.155 0.000 1.077 38 V CA 0.397 62.396 62.300 -0.500 0.000 1.103 38 V CB -0.074 31.436 31.823 -0.523 0.000 0.802 38 V HN 0.831 nan 8.190 nan 0.000 0.482 39 F N 0.563 120.377 119.950 -0.226 0.000 2.639 39 F HA 0.650 5.176 4.527 -0.001 0.000 0.326 39 F C -1.500 174.177 175.800 -0.205 0.000 1.150 39 F CA -0.468 57.429 58.000 -0.171 0.000 1.057 39 F CB 1.506 40.419 39.000 -0.145 0.000 1.300 39 F HN -0.088 nan 8.300 nan 0.000 0.486 40 E N 4.073 123.810 120.200 -0.771 0.000 2.366 40 E HA 0.265 4.615 4.350 -0.001 0.000 0.278 40 E C -1.700 174.290 176.600 -1.016 0.000 0.923 40 E CA -0.855 55.142 56.400 -0.672 0.000 0.761 40 E CB 2.653 32.068 29.700 -0.476 0.000 1.231 40 E HN 0.733 nan 8.360 nan 0.000 0.443 41 N N 2.094 120.192 118.700 -1.002 0.000 2.354 41 N HA 0.423 5.162 4.740 -0.001 0.000 0.287 41 N C -1.440 173.481 175.510 -0.983 0.000 1.016 41 N CA -0.161 52.313 53.050 -0.960 0.000 0.871 41 N CB 1.002 39.071 38.487 -0.698 0.000 1.299 41 N HN 0.239 nan 8.380 nan 0.000 0.482 42 Y N 0.844 120.975 120.300 -0.282 0.000 2.605 42 Y HA 0.598 5.147 4.550 -0.001 0.000 0.343 42 Y C -0.271 175.547 175.900 -0.137 0.000 1.036 42 Y CA -0.907 57.086 58.100 -0.178 0.000 1.065 42 Y CB 1.427 39.806 38.460 -0.136 0.000 1.288 42 Y HN 0.097 nan 8.280 nan 0.000 0.481 43 V N 0.866 120.816 119.914 0.060 0.000 2.823 43 V HA 0.969 5.089 4.120 -0.001 0.000 0.312 43 V C -1.269 174.790 176.094 -0.058 0.000 1.072 43 V CA -0.607 61.695 62.300 0.003 0.000 0.937 43 V CB 1.588 33.400 31.823 -0.018 0.000 1.013 43 V HN 1.019 nan 8.190 nan 0.000 0.430 44 A N 4.063 126.838 122.820 -0.076 0.000 2.574 44 A HA 0.770 5.089 4.320 -0.001 0.000 0.297 44 A C -1.599 175.910 177.584 -0.125 0.000 1.062 44 A CA -0.722 51.193 52.037 -0.202 0.000 0.686 44 A CB 1.713 20.462 19.000 -0.418 0.000 1.285 44 A HN 0.757 nan 8.150 nan 0.000 0.403 45 D N 0.855 121.157 120.400 -0.163 0.000 2.185 45 D HA 0.641 5.281 4.640 -0.001 0.000 0.247 45 D C -0.897 175.369 176.300 -0.057 0.000 1.027 45 D CA 0.121 54.075 54.000 -0.076 0.000 0.861 45 D CB 2.534 43.294 40.800 -0.066 0.000 1.202 45 D HN 0.566 nan 8.370 nan 0.000 0.453 46 I N -0.013 120.574 120.570 0.029 0.000 2.913 46 I HA 0.238 4.408 4.170 -0.001 0.000 0.302 46 I C -1.469 174.688 176.117 0.066 0.000 1.246 46 I CA -0.679 60.671 61.300 0.083 0.000 1.010 46 I CB 2.815 40.942 38.000 0.212 0.000 1.259 46 I HN 0.182 nan 8.210 nan 0.000 0.434 47 E N 5.434 125.673 120.200 0.064 0.000 2.171 47 E HA 0.672 5.021 4.350 -0.001 0.000 0.271 47 E C -1.911 174.725 176.600 0.059 0.000 0.916 47 E CA -0.667 55.764 56.400 0.051 0.000 0.774 47 E CB 1.975 31.696 29.700 0.035 0.000 1.128 47 E HN 0.435 nan 8.360 nan 0.000 0.403 48 V N 4.601 124.546 119.914 0.052 0.000 2.567 48 V HA 0.170 4.290 4.120 -0.001 0.000 0.298 48 V C -0.755 175.364 176.094 0.041 0.000 1.047 48 V CA -0.830 61.501 62.300 0.051 0.000 0.880 48 V CB 1.768 33.626 31.823 0.057 0.000 1.009 48 V HN 0.917 nan 8.190 nan 0.000 0.429 49 D N 3.519 123.941 120.400 0.038 0.000 2.837 49 D HA -0.176 4.463 4.640 -0.001 0.000 0.230 49 D C 1.191 177.508 176.300 0.028 0.000 1.152 49 D CA 1.860 55.879 54.000 0.033 0.000 0.736 49 D CB -1.042 39.779 40.800 0.035 0.000 1.084 49 D HN 1.659 nan 8.370 nan 0.000 0.429 50 G N -0.141 108.675 108.800 0.027 0.000 2.225 50 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.264 50 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.264 50 G C 0.001 174.914 174.900 0.023 0.000 1.060 50 G CA 0.712 45.826 45.100 0.023 0.000 0.833 50 G HN 0.480 nan 8.290 nan 0.000 0.498 51 K N -0.689 119.727 120.400 0.026 0.000 2.513 51 K HA 0.451 4.771 4.320 -0.001 0.000 0.251 51 K C -0.432 176.185 176.600 0.028 0.000 0.939 51 K CA -0.911 55.391 56.287 0.025 0.000 0.793 51 K CB 1.804 34.319 32.500 0.025 0.000 1.241 51 K HN 0.117 nan 8.250 nan 0.000 0.431 52 Q N 2.142 121.957 119.800 0.024 0.000 2.256 52 Q HA 0.430 4.770 4.340 -0.001 0.000 0.254 52 Q C -1.397 174.619 176.000 0.028 0.000 0.916 52 Q CA -0.367 55.451 55.803 0.024 0.000 0.932 52 Q CB 1.423 30.171 28.738 0.017 0.000 1.207 52 Q HN 0.352 nan 8.270 nan 0.000 0.426 53 V N 4.071 124.006 119.914 0.035 0.000 2.623 53 V HA 0.312 4.432 4.120 -0.001 0.000 0.304 53 V C -0.752 175.368 176.094 0.043 0.000 1.054 53 V CA -0.875 61.450 62.300 0.042 0.000 0.882 53 V CB 1.949 33.805 31.823 0.054 0.000 1.002 53 V HN 0.841 nan 8.190 nan 0.000 0.424 54 E N 3.644 123.869 120.200 0.041 0.000 2.259 54 E HA 0.460 4.810 4.350 -0.001 0.000 0.281 54 E C -1.604 175.038 176.600 0.071 0.000 1.027 54 E CA -0.671 55.755 56.400 0.043 0.000 0.838 54 E CB 1.468 31.189 29.700 0.036 0.000 1.066 54 E HN 0.449 nan 8.360 nan 0.000 0.401 55 L N 4.203 125.473 121.223 0.079 0.000 2.342 55 L HA 0.449 4.789 4.340 -0.001 0.000 0.276 55 L C -0.929 176.021 176.870 0.134 0.000 0.997 55 L CA -0.334 54.581 54.840 0.124 0.000 0.838 55 L CB 1.276 43.428 42.059 0.156 0.000 1.224 55 L HN 0.586 nan 8.230 nan 0.000 0.416 56 A N 6.235 129.167 122.820 0.188 0.000 2.309 56 A HA 0.628 4.947 4.320 -0.001 0.000 0.290 56 A C -0.645 177.134 177.584 0.325 0.000 1.206 56 A CA -0.393 51.784 52.037 0.233 0.000 0.850 56 A CB -0.028 19.194 19.000 0.369 0.000 1.118 56 A HN 0.689 nan 8.150 nan 0.000 0.523 57 L N 2.722 124.076 121.223 0.218 0.000 2.255 57 L HA 0.297 4.636 4.340 -0.001 0.000 0.289 57 L C -1.122 175.841 176.870 0.154 0.000 1.046 57 L CA -0.295 54.701 54.840 0.260 0.000 0.816 57 L CB 0.580 42.790 42.059 0.252 0.000 1.197 57 L HN 0.731 nan 8.230 nan 0.000 0.427 58 W N 2.571 123.858 121.300 -0.022 0.000 2.291 58 W HA 0.287 4.947 4.660 -0.001 0.000 0.312 58 W C 0.180 176.595 176.519 -0.174 0.000 1.061 58 W CA -0.581 56.664 57.345 -0.167 0.000 1.296 58 W CB 0.703 30.076 29.460 -0.144 0.000 1.223 58 W HN 0.326 nan 8.180 nan 0.000 0.421 59 D N 2.212 122.531 120.400 -0.135 0.000 2.210 59 D HA 0.408 5.048 4.640 -0.001 0.000 0.249 59 D C 0.135 176.314 176.300 -0.202 0.000 1.078 59 D CA 0.115 54.060 54.000 -0.090 0.000 0.875 59 D CB 1.163 41.969 40.800 0.010 0.000 1.175 59 D HN 0.293 nan 8.370 nan 0.000 0.440 60 T N -0.193 114.304 114.554 -0.095 0.000 2.926 60 T HA 0.791 5.141 4.350 -0.001 0.000 0.289 60 T C -0.283 174.408 174.700 -0.015 0.000 1.054 60 T CA -1.074 60.981 62.100 -0.075 0.000 1.015 60 T CB 1.405 70.244 68.868 -0.049 0.000 1.167 60 T HN 0.350 nan 8.240 nan 0.000 0.526 61 A N 0.140 122.986 122.820 0.044 0.000 2.320 61 A HA 0.656 4.975 4.320 -0.001 0.000 0.287 61 A C 1.343 179.065 177.584 0.230 0.000 1.181 61 A CA -0.271 51.841 52.037 0.125 0.000 0.831 61 A CB 0.082 19.183 19.000 0.169 0.000 1.102 61 A HN 1.185 nan 8.150 nan 0.000 0.513 62 G N 1.155 110.093 108.800 0.230 0.000 2.551 62 G HA2 0.060 4.019 3.960 -0.001 0.000 0.216 62 G HA3 0.060 4.019 3.960 -0.001 0.000 0.216 62 G C 0.697 175.824 174.900 0.378 0.000 1.137 62 G CA 0.073 45.365 45.100 0.319 0.000 0.798 62 G HN 0.759 nan 8.290 nan 0.000 0.536 63 Q N -0.194 119.800 119.800 0.324 0.000 2.421 63 Q HA 0.149 4.489 4.340 -0.001 0.000 0.255 63 Q C 0.896 177.008 176.000 0.186 0.000 1.013 63 Q CA -0.123 55.831 55.803 0.252 0.000 0.895 63 Q CB 1.243 30.128 28.738 0.246 0.000 1.271 63 Q HN 0.352 nan 8.270 nan 0.000 0.460 64 E N 1.104 121.354 120.200 0.084 0.000 2.106 64 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 64 E C 0.749 177.326 176.600 -0.038 0.000 0.984 64 E CA 0.936 57.355 56.400 0.032 0.000 0.806 64 E CB 0.316 30.019 29.700 0.006 0.000 0.750 64 E HN 0.568 nan 8.360 nan 0.000 0.458 65 D N -0.212 120.083 120.400 -0.175 0.000 2.221 65 D HA -0.184 4.456 4.640 -0.001 0.000 0.204 65 D C 0.738 176.828 176.300 -0.350 0.000 0.982 65 D CA 1.118 54.905 54.000 -0.355 0.000 0.857 65 D CB -0.043 40.376 40.800 -0.636 0.000 0.934 65 D HN 0.406 nan 8.370 nan 0.000 0.475 66 Y N 0.772 121.113 120.300 0.068 0.000 2.524 66 Y HA 0.108 4.658 4.550 -0.001 0.000 0.266 66 Y C 1.373 177.319 175.900 0.077 0.000 1.180 66 Y CA -0.603 57.539 58.100 0.069 0.000 1.244 66 Y CB 0.123 38.628 38.460 0.076 0.000 1.125 66 Y HN -0.247 nan 8.280 nan 0.000 0.524 67 D N 1.236 121.731 120.400 0.159 0.000 2.157 67 D HA -0.260 4.380 4.640 -0.001 0.000 0.191 67 D C 1.998 178.369 176.300 0.118 0.000 1.004 67 D CA 2.013 56.093 54.000 0.133 0.000 0.854 67 D CB -0.161 40.685 40.800 0.077 0.000 0.936 67 D HN 0.493 nan 8.370 nan 0.000 0.446 68 R N 0.275 120.839 120.500 0.106 0.000 2.189 68 R HA 0.015 4.355 4.340 -0.001 0.000 0.223 68 R C 2.254 178.602 176.300 0.080 0.000 1.092 68 R CA 0.815 56.970 56.100 0.091 0.000 0.989 68 R CB -0.568 29.779 30.300 0.077 0.000 0.876 68 R HN 0.225 nan 8.270 nan 0.000 0.457 69 L N 0.095 121.384 121.223 0.109 0.000 2.270 69 L HA 0.152 4.491 4.340 -0.001 0.000 0.210 69 L C 2.782 179.672 176.870 0.034 0.000 1.104 69 L CA 0.569 55.460 54.840 0.085 0.000 0.804 69 L CB -0.277 41.861 42.059 0.132 0.000 0.937 69 L HN 0.135 nan 8.230 nan 0.000 0.450 70 R N 0.687 121.193 120.500 0.011 0.000 2.091 70 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 70 R C -0.638 175.378 176.300 -0.473 0.000 1.136 70 R CA 1.591 57.603 56.100 -0.146 0.000 0.959 70 R CB -0.915 29.365 30.300 -0.033 0.000 0.856 70 R HN 0.222 nan 8.270 nan 0.000 0.437 71 P HA -0.103 nan 4.420 nan 0.000 0.228 71 P C 0.537 177.670 177.300 -0.279 0.000 1.151 71 P CA 1.037 63.814 63.100 -0.538 0.000 0.770 71 P CB 0.027 31.461 31.700 -0.443 0.000 0.786 72 L N -1.642 119.488 121.223 -0.154 0.000 2.395 72 L HA -0.040 4.299 4.340 -0.001 0.000 0.218 72 L C 1.803 178.699 176.870 0.043 0.000 1.130 72 L CA 1.045 55.873 54.840 -0.019 0.000 0.826 72 L CB -0.534 41.537 42.059 0.020 0.000 0.941 72 L HN -0.021 nan 8.230 nan 0.000 0.451 73 S N -1.703 113.966 115.700 -0.052 0.000 2.503 73 S HA 0.001 4.470 4.470 -0.001 0.000 0.217 73 S C 1.598 176.030 174.600 -0.280 0.000 0.999 73 S CA 0.029 58.214 58.200 -0.025 0.000 0.914 73 S CB -0.093 63.155 63.200 0.080 0.000 0.782 73 S HN 0.301 nan 8.310 nan 0.000 0.520 74 Y N 1.885 122.103 120.300 -0.137 0.000 2.293 74 Y HA 0.053 4.602 4.550 -0.001 0.000 0.291 74 Y C -0.627 175.179 175.900 -0.156 0.000 1.137 74 Y CA -0.505 57.512 58.100 -0.138 0.000 1.202 74 Y CB -2.327 36.079 38.460 -0.089 0.000 0.990 74 Y HN 0.209 nan 8.280 nan 0.000 0.537 75 P HA -0.208 nan 4.420 nan 0.000 0.214 75 P C 0.365 177.628 177.300 -0.063 0.000 1.164 75 P CA 2.205 65.291 63.100 -0.023 0.000 0.942 75 P CB 0.060 31.730 31.700 -0.050 0.000 0.791 76 D N -1.574 118.733 120.400 -0.155 0.000 3.035 76 D HA 0.109 4.749 4.640 -0.001 0.000 0.290 76 D C -0.318 175.908 176.300 -0.124 0.000 1.360 76 D CA 0.174 54.107 54.000 -0.111 0.000 0.862 76 D CB -0.125 40.622 40.800 -0.088 0.000 1.078 76 D HN 0.083 nan 8.370 nan 0.000 0.487 77 T N 0.638 115.128 114.554 -0.106 0.000 2.832 77 T HA 0.073 4.423 4.350 -0.001 0.000 0.296 77 T C 1.093 175.762 174.700 -0.052 0.000 0.968 77 T CA -0.191 61.851 62.100 -0.096 0.000 1.107 77 T CB 1.846 70.684 68.868 -0.050 0.000 0.916 77 T HN 0.055 nan 8.240 nan 0.000 0.517 78 D N 1.316 121.690 120.400 -0.043 0.000 2.324 78 D HA 0.154 4.793 4.640 -0.001 0.000 0.212 78 D C 0.365 176.640 176.300 -0.042 0.000 0.984 78 D CA 0.581 54.562 54.000 -0.033 0.000 0.885 78 D CB 0.728 41.516 40.800 -0.019 0.000 0.996 78 D HN 0.285 nan 8.370 nan 0.000 0.505 79 V N 0.848 120.744 119.914 -0.031 0.000 3.000 79 V HA 0.335 4.454 4.120 -0.001 0.000 0.300 79 V C -1.765 174.323 176.094 -0.010 0.000 1.251 79 V CA -0.744 61.530 62.300 -0.044 0.000 0.972 79 V CB 2.351 34.126 31.823 -0.081 0.000 1.065 79 V HN -0.198 nan 8.190 nan 0.000 0.431 80 I N 6.179 126.746 120.570 -0.005 0.000 2.354 80 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 80 I C -0.182 175.935 176.117 -0.001 0.000 0.989 80 I CA -0.179 61.135 61.300 0.023 0.000 1.188 80 I CB 1.666 39.695 38.000 0.049 0.000 1.342 80 I HN 0.413 nan 8.210 nan 0.000 0.457 81 L N 6.910 128.126 121.223 -0.012 0.000 2.268 81 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 81 L C -0.191 176.651 176.870 -0.047 0.000 1.064 81 L CA -0.213 54.590 54.840 -0.062 0.000 0.824 81 L CB 0.683 42.672 42.059 -0.116 0.000 1.202 81 L HN 0.619 nan 8.230 nan 0.000 0.433 82 M N 3.940 123.528 119.600 -0.020 0.000 2.113 82 M HA 0.361 4.841 4.480 -0.001 0.000 0.352 82 M C -0.972 175.317 176.300 -0.019 0.000 1.170 82 M CA 0.019 55.310 55.300 -0.014 0.000 1.053 82 M CB 0.778 33.423 32.600 0.076 0.000 1.601 82 M HN 0.559 nan 8.290 nan 0.000 0.459 83 C N 5.362 124.603 119.300 -0.099 0.000 2.529 83 C HA 0.876 5.335 4.460 -0.001 0.000 0.329 83 C C -0.625 174.388 174.990 0.037 0.000 1.194 83 C CA -0.682 58.280 59.018 -0.093 0.000 1.779 83 C CB 1.092 28.738 27.740 -0.157 0.000 2.322 83 C HN 0.905 nan 8.230 nan 0.000 0.500 84 F N -0.393 119.534 119.950 -0.038 0.000 2.662 84 F HA 0.752 5.278 4.527 -0.001 0.000 0.312 84 F C -0.485 175.320 175.800 0.009 0.000 1.113 84 F CA -0.704 57.296 58.000 0.000 0.000 0.951 84 F CB 0.984 40.014 39.000 0.050 0.000 1.344 84 F HN 0.405 nan 8.300 nan 0.000 0.462 85 S N 1.108 116.929 115.700 0.200 0.000 2.554 85 S HA 0.514 4.983 4.470 -0.001 0.000 0.278 85 S C 0.824 175.567 174.600 0.238 0.000 1.242 85 S CA -0.711 57.546 58.200 0.094 0.000 1.051 85 S CB 0.706 63.965 63.200 0.099 0.000 0.986 85 S HN 0.680 nan 8.310 nan 0.000 0.502 86 I N 2.502 123.137 120.570 0.109 0.000 2.500 86 I HA -0.065 4.105 4.170 -0.001 0.000 0.252 86 I C 2.155 178.353 176.117 0.136 0.000 1.142 86 I CA 0.769 62.175 61.300 0.178 0.000 1.451 86 I CB -0.192 37.868 38.000 0.100 0.000 1.093 86 I HN 0.717 nan 8.210 nan 0.000 0.430 87 D N 0.031 120.486 120.400 0.092 0.000 2.348 87 D HA -0.116 4.523 4.640 -0.001 0.000 0.216 87 D C 0.946 177.294 176.300 0.081 0.000 0.970 87 D CA 0.484 54.529 54.000 0.075 0.000 0.889 87 D CB 0.102 40.936 40.800 0.057 0.000 0.912 87 D HN 0.153 nan 8.370 nan 0.000 0.524 88 S N 0.766 116.530 115.700 0.107 0.000 2.566 88 S HA 0.395 4.865 4.470 -0.001 0.000 0.324 88 S C -2.063 172.605 174.600 0.112 0.000 1.081 88 S CA -1.451 56.810 58.200 0.101 0.000 1.105 88 S CB 1.887 65.150 63.200 0.105 0.000 0.981 88 S HN -0.134 nan 8.310 nan 0.000 0.464 89 P HA 0.117 nan 4.420 nan 0.000 0.226 89 P C 0.367 177.684 177.300 0.027 0.000 1.161 89 P CA 0.644 63.773 63.100 0.048 0.000 0.804 89 P CB 0.042 31.761 31.700 0.032 0.000 0.829 90 D N -0.081 120.344 120.400 0.043 0.000 2.221 90 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 90 D C 2.077 178.417 176.300 0.066 0.000 0.982 90 D CA 1.303 55.330 54.000 0.044 0.000 0.857 90 D CB -0.776 40.055 40.800 0.053 0.000 0.934 90 D HN 0.130 nan 8.370 nan 0.000 0.475 91 S N -0.168 115.590 115.700 0.097 0.000 2.383 91 S HA -0.135 4.335 4.470 -0.001 0.000 0.229 91 S C 1.733 176.393 174.600 0.099 0.000 1.030 91 S CA 0.707 59.002 58.200 0.157 0.000 1.002 91 S CB -0.200 63.132 63.200 0.220 0.000 0.829 91 S HN 0.405 nan 8.310 nan 0.000 0.467 92 L N 0.551 121.719 121.223 -0.091 0.000 2.209 92 L HA 0.196 4.536 4.340 -0.001 0.000 0.207 92 L C 2.367 179.151 176.870 -0.143 0.000 1.094 92 L CA 1.135 55.770 54.840 -0.342 0.000 0.790 92 L CB -0.411 41.217 42.059 -0.718 0.000 0.932 92 L HN 0.179 nan 8.230 nan 0.000 0.447 93 E N 0.500 120.660 120.200 -0.065 0.000 2.333 93 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 93 E C 1.308 177.917 176.600 0.015 0.000 1.007 93 E CA 0.582 56.965 56.400 -0.029 0.000 0.845 93 E CB -0.113 29.576 29.700 -0.020 0.000 0.766 93 E HN 0.654 nan 8.360 nan 0.000 0.507 94 N N 0.498 119.243 118.700 0.075 0.000 2.463 94 N HA -0.044 4.695 4.740 -0.001 0.000 0.181 94 N C 1.667 177.320 175.510 0.239 0.000 1.078 94 N CA 0.141 53.268 53.050 0.128 0.000 0.902 94 N CB 0.267 38.892 38.487 0.231 0.000 0.970 94 N HN 0.158 nan 8.380 nan 0.000 0.451 95 I N 2.153 122.854 120.570 0.218 0.000 2.113 95 I HA -0.151 4.018 4.170 -0.001 0.000 0.238 95 I C -0.606 175.604 176.117 0.155 0.000 1.070 95 I CA 1.509 62.954 61.300 0.242 0.000 1.332 95 I CB -2.213 35.856 38.000 0.114 0.000 1.044 95 I HN 0.045 nan 8.210 nan 0.000 0.402 96 P HA -0.041 nan 4.420 nan 0.000 0.240 96 P C 1.218 178.524 177.300 0.009 0.000 1.190 96 P CA 1.058 64.179 63.100 0.034 0.000 0.781 96 P CB 0.339 32.042 31.700 0.005 0.000 0.931 97 E N -0.180 120.016 120.200 -0.007 0.000 2.340 97 E HA 0.047 4.396 4.350 -0.001 0.000 0.198 97 E C 1.953 178.492 176.600 -0.101 0.000 0.961 97 E CA 0.688 57.061 56.400 -0.045 0.000 0.905 97 E CB 0.135 29.809 29.700 -0.042 0.000 0.884 97 E HN -0.044 nan 8.360 nan 0.000 0.491 98 K N -1.600 118.701 120.400 -0.165 0.000 2.494 98 K HA 0.076 4.396 4.320 -0.001 0.000 0.201 98 K C 1.428 177.828 176.600 -0.333 0.000 1.338 98 K CA 0.207 56.276 56.287 -0.363 0.000 0.935 98 K CB -0.209 31.893 32.500 -0.662 0.000 1.514 98 K HN 0.062 nan 8.250 nan 0.000 0.490 99 W N 1.637 122.986 121.300 0.082 0.000 2.443 99 W HA -0.045 4.614 4.660 -0.001 0.000 0.296 99 W C 2.150 178.718 176.519 0.082 0.000 1.202 99 W CA 1.176 58.582 57.345 0.102 0.000 1.312 99 W CB -0.469 29.059 29.460 0.113 0.000 1.120 99 W HN 0.075 nan 8.180 nan 0.000 0.536 100 T N 0.629 115.336 114.554 0.254 0.000 2.674 100 T HA -0.158 4.192 4.350 -0.001 0.000 0.265 100 T C -0.661 174.102 174.700 0.104 0.000 1.039 100 T CA 1.542 63.736 62.100 0.157 0.000 1.150 100 T CB -1.853 67.081 68.868 0.110 0.000 0.864 100 T HN -0.066 nan 8.240 nan 0.000 0.427 101 P HA -0.104 nan 4.420 nan 0.000 0.215 101 P C 1.502 178.840 177.300 0.065 0.000 1.157 101 P CA 1.232 64.351 63.100 0.031 0.000 0.874 101 P CB -0.025 31.664 31.700 -0.018 0.000 0.790 102 E N -0.590 119.674 120.200 0.107 0.000 2.051 102 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 102 E C 1.838 178.565 176.600 0.211 0.000 0.991 102 E CA 1.109 57.645 56.400 0.227 0.000 0.799 102 E CB -0.387 29.481 29.700 0.281 0.000 0.748 102 E HN -0.077 nan 8.360 nan 0.000 0.449 103 V N 1.275 121.260 119.914 0.119 0.000 2.379 103 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 103 V C 2.303 178.392 176.094 -0.008 0.000 1.044 103 V CA 1.567 63.855 62.300 -0.020 0.000 1.036 103 V CB -0.336 31.516 31.823 0.047 0.000 0.664 103 V HN 0.202 nan 8.190 nan 0.000 0.453 104 K N -0.806 119.617 120.400 0.037 0.000 2.148 104 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 104 K C 2.073 178.669 176.600 -0.007 0.000 1.050 104 K CA 1.202 57.499 56.287 0.016 0.000 0.942 104 K CB -0.507 32.010 32.500 0.028 0.000 0.724 104 K HN 0.633 nan 8.250 nan 0.000 0.446 105 H N -0.100 118.902 119.070 -0.112 0.000 2.261 105 H HA -0.092 4.463 4.556 -0.001 0.000 0.301 105 H C 1.820 176.976 175.328 -0.287 0.000 1.067 105 H CA 1.847 57.747 56.048 -0.246 0.000 1.297 105 H CB -0.060 29.473 29.762 -0.382 0.000 1.377 105 H HN 0.070 nan 8.280 nan 0.000 0.492 106 F N 0.171 120.015 119.950 -0.177 0.000 2.293 106 F HA 0.016 4.543 4.527 -0.001 0.000 0.297 106 F C 1.659 177.335 175.800 -0.205 0.000 1.089 106 F CA 0.324 58.188 58.000 -0.227 0.000 1.377 106 F CB 0.182 39.068 39.000 -0.191 0.000 1.051 106 F HN 0.082 nan 8.300 nan 0.000 0.511 107 C N 2.568 121.839 119.300 -0.047 0.000 2.955 107 C HA 0.353 4.813 4.460 -0.001 0.000 0.262 107 C C -2.092 172.874 174.990 -0.039 0.000 1.279 107 C CA -1.799 57.193 59.018 -0.044 0.000 1.615 107 C CB -0.833 26.875 27.740 -0.055 0.000 1.755 107 C HN -0.003 nan 8.230 nan 0.000 0.452 108 P HA 0.142 nan 4.420 nan 0.000 0.272 108 P C 0.310 177.599 177.300 -0.018 0.000 1.223 108 P CA 0.601 63.679 63.100 -0.035 0.000 0.784 108 P CB 0.543 32.212 31.700 -0.052 0.000 0.923 109 N N -1.553 117.144 118.700 -0.005 0.000 2.672 109 N HA -0.143 4.597 4.740 -0.001 0.000 0.247 109 N C -0.306 175.208 175.510 0.007 0.000 1.137 109 N CA 0.802 53.855 53.050 0.006 0.000 0.825 109 N CB -1.781 36.708 38.487 0.003 0.000 1.165 109 N HN 0.241 nan 8.380 nan 0.000 0.578 110 V N 1.484 121.398 119.914 0.000 0.000 2.432 110 V HA 0.235 4.354 4.120 -0.001 0.000 0.271 110 V C -1.677 174.419 176.094 0.004 0.000 1.046 110 V CA -1.192 61.105 62.300 -0.006 0.000 0.945 110 V CB 1.116 32.931 31.823 -0.013 0.000 0.992 110 V HN -0.051 nan 8.190 nan 0.000 0.471 111 P HA 0.274 nan 4.420 nan 0.000 0.269 111 P C -0.645 176.659 177.300 0.007 0.000 1.209 111 P CA 0.115 63.219 63.100 0.006 0.000 0.776 111 P CB 0.494 32.137 31.700 -0.095 0.000 0.876 112 I N 2.931 123.545 120.570 0.074 0.000 2.465 112 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 112 I C -0.298 175.889 176.117 0.117 0.000 1.014 112 I CA -0.751 60.596 61.300 0.078 0.000 1.093 112 I CB 1.567 39.625 38.000 0.097 0.000 1.267 112 I HN 0.111 nan 8.210 nan 0.000 0.431 113 I N 6.532 127.142 120.570 0.067 0.000 2.354 113 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 113 I C -0.547 175.615 176.117 0.075 0.000 0.989 113 I CA -0.457 60.894 61.300 0.084 0.000 1.188 113 I CB 1.608 39.609 38.000 0.002 0.000 1.342 113 I HN 0.333 nan 8.210 nan 0.000 0.457 114 L N 8.522 129.835 121.223 0.149 0.000 2.260 114 L HA 0.537 4.876 4.340 -0.001 0.000 0.289 114 L C -0.744 176.195 176.870 0.115 0.000 1.057 114 L CA -0.010 54.955 54.840 0.208 0.000 0.811 114 L CB 0.858 43.128 42.059 0.352 0.000 1.184 114 L HN 0.330 nan 8.230 nan 0.000 0.429 115 V N 5.000 124.897 119.914 -0.028 0.000 2.384 115 V HA 0.589 4.709 4.120 -0.001 0.000 0.287 115 V C 0.694 176.488 176.094 -0.500 0.000 1.020 115 V CA -0.522 61.627 62.300 -0.253 0.000 0.850 115 V CB 1.261 32.920 31.823 -0.275 0.000 0.987 115 V HN 0.888 nan 8.190 nan 0.000 0.436 116 G N 3.624 112.049 108.800 -0.625 0.000 2.333 116 G HA2 0.431 4.391 3.960 -0.001 0.000 0.290 116 G HA3 0.431 4.391 3.960 -0.001 0.000 0.290 116 G C -0.342 174.257 174.900 -0.502 0.000 1.150 116 G CA -0.353 44.214 45.100 -0.888 0.000 0.895 116 G HN 0.587 nan 8.290 nan 0.000 0.444 117 N N 0.838 119.270 118.700 -0.446 0.000 2.472 117 N HA 0.383 5.122 4.740 -0.001 0.000 0.289 117 N C 0.020 175.450 175.510 -0.133 0.000 1.156 117 N CA -0.599 52.315 53.050 -0.226 0.000 0.940 117 N CB 1.291 39.675 38.487 -0.170 0.000 1.200 117 N HN 0.568 nan 8.380 nan 0.000 0.511 118 K N -0.046 120.311 120.400 -0.072 0.000 3.372 118 K HA -0.196 4.124 4.320 -0.001 0.000 0.272 118 K C 0.398 176.977 176.600 -0.035 0.000 1.037 118 K CA 0.277 56.544 56.287 -0.033 0.000 0.777 118 K CB -0.738 31.755 32.500 -0.011 0.000 1.347 118 K HN 0.514 nan 8.250 nan 0.000 0.460 119 K N 1.235 121.605 120.400 -0.049 0.000 2.209 119 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 119 K C 1.657 178.245 176.600 -0.021 0.000 1.048 119 K CA 1.881 58.146 56.287 -0.037 0.000 0.940 119 K CB 0.030 32.500 32.500 -0.050 0.000 0.729 119 K HN 0.566 nan 8.250 nan 0.000 0.451 120 D N 0.647 121.031 120.400 -0.027 0.000 2.178 120 D HA -0.209 4.431 4.640 -0.001 0.000 0.201 120 D C 1.579 177.871 176.300 -0.013 0.000 0.980 120 D CA 0.911 54.895 54.000 -0.027 0.000 0.842 120 D CB -0.282 40.490 40.800 -0.047 0.000 0.948 120 D HN 0.239 nan 8.370 nan 0.000 0.472 121 L N -0.166 121.055 121.223 -0.003 0.000 2.599 121 L HA 0.119 4.459 4.340 -0.001 0.000 0.230 121 L C 2.571 179.456 176.870 0.025 0.000 1.141 121 L CA -0.240 54.609 54.840 0.015 0.000 0.877 121 L CB -0.199 41.875 42.059 0.025 0.000 1.009 121 L HN -0.086 nan 8.230 nan 0.000 0.447 122 R N 1.090 121.602 120.500 0.020 0.000 2.082 122 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 122 R C 1.414 177.728 176.300 0.023 0.000 1.136 122 R CA 1.612 57.728 56.100 0.026 0.000 0.935 122 R CB 0.022 30.336 30.300 0.023 0.000 0.842 122 R HN 0.300 nan 8.270 nan 0.000 0.430 123 N N 0.735 119.445 118.700 0.017 0.000 2.276 123 N HA -0.027 4.712 4.740 -0.001 0.000 0.212 123 N C -0.896 174.624 175.510 0.017 0.000 1.127 123 N CA 0.106 53.165 53.050 0.015 0.000 0.834 123 N CB 0.244 38.737 38.487 0.009 0.000 1.014 123 N HN 0.274 nan 8.380 nan 0.000 0.491 124 D N 1.139 121.553 120.400 0.024 0.000 2.317 124 D HA 0.009 4.649 4.640 -0.001 0.000 0.252 124 D C 0.773 177.103 176.300 0.050 0.000 1.174 124 D CA -0.005 54.016 54.000 0.036 0.000 0.866 124 D CB 1.593 42.419 40.800 0.043 0.000 1.127 124 D HN 0.124 nan 8.370 nan 0.000 0.467 125 E N 2.832 123.063 120.200 0.053 0.000 2.072 125 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 125 E C 1.653 178.289 176.600 0.058 0.000 0.985 125 E CA 0.466 56.893 56.400 0.045 0.000 0.801 125 E CB -0.008 29.714 29.700 0.037 0.000 0.750 125 E HN 0.585 nan 8.360 nan 0.000 0.452 126 H N 0.058 119.129 119.070 0.001 0.000 2.457 126 H HA -0.091 4.465 4.556 -0.001 0.000 0.297 126 H C 1.510 176.841 175.328 0.006 0.000 1.092 126 H CA 1.845 57.895 56.048 0.003 0.000 1.309 126 H CB 0.225 29.987 29.762 0.001 0.000 1.382 126 H HN 0.164 nan 8.280 nan 0.000 0.535 127 T N 0.085 114.695 114.554 0.094 0.000 2.809 127 T HA -0.047 4.303 4.350 -0.001 0.000 0.260 127 T C 2.174 176.864 174.700 -0.018 0.000 1.039 127 T CA 0.991 63.123 62.100 0.053 0.000 1.141 127 T CB -0.064 68.857 68.868 0.089 0.000 0.869 127 T HN 0.218 nan 8.240 nan 0.000 0.437 128 R N 0.844 121.339 120.500 -0.007 0.000 2.152 128 R HA 0.085 4.425 4.340 -0.001 0.000 0.232 128 R C 2.570 178.849 176.300 -0.034 0.000 1.117 128 R CA 0.843 56.936 56.100 -0.011 0.000 0.981 128 R CB -0.039 30.262 30.300 0.001 0.000 0.870 128 R HN 0.027 nan 8.270 nan 0.000 0.451 129 R N 0.257 120.717 120.500 -0.067 0.000 2.090 129 R HA -0.055 4.285 4.340 -0.001 0.000 0.228 129 R C 1.349 177.597 176.300 -0.086 0.000 1.110 129 R CA 1.129 57.183 56.100 -0.077 0.000 0.973 129 R CB 0.084 30.326 30.300 -0.097 0.000 0.869 129 R HN 0.249 nan 8.270 nan 0.000 0.440 130 E N 0.490 120.618 120.200 -0.121 0.000 2.216 130 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 130 E C 2.158 178.732 176.600 -0.043 0.000 0.988 130 E CA 0.382 56.725 56.400 -0.094 0.000 0.834 130 E CB -0.156 29.468 29.700 -0.127 0.000 0.772 130 E HN 0.273 nan 8.360 nan 0.000 0.479 131 L N 0.807 122.012 121.223 -0.031 0.000 2.046 131 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 131 L C 2.485 179.349 176.870 -0.009 0.000 1.077 131 L CA 1.300 56.134 54.840 -0.009 0.000 0.747 131 L CB -0.517 41.543 42.059 0.001 0.000 0.896 131 L HN 0.061 nan 8.230 nan 0.000 0.432 132 A N -0.355 122.455 122.820 -0.016 0.000 1.940 132 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 132 A C 2.224 179.801 177.584 -0.011 0.000 1.176 132 A CA 1.819 53.848 52.037 -0.012 0.000 0.631 132 A CB -0.415 18.576 19.000 -0.016 0.000 0.814 132 A HN 0.184 nan 8.150 nan 0.000 0.446 133 K N -1.125 119.265 120.400 -0.015 0.000 2.281 133 K HA 0.030 4.350 4.320 -0.001 0.000 0.203 133 K C 1.268 177.865 176.600 -0.005 0.000 1.046 133 K CA 1.021 57.301 56.287 -0.011 0.000 0.938 133 K CB -0.094 32.397 32.500 -0.015 0.000 0.737 133 K HN 0.422 nan 8.250 nan 0.000 0.458 134 M N -0.018 119.580 119.600 -0.003 0.000 2.484 134 M HA 0.089 4.569 4.480 -0.001 0.000 0.307 134 M C -0.266 176.035 176.300 0.002 0.000 1.149 134 M CA 0.061 55.362 55.300 0.002 0.000 0.972 134 M CB 0.297 32.901 32.600 0.006 0.000 1.400 134 M HN 0.044 nan 8.290 nan 0.000 0.508 135 K N 2.166 122.565 120.400 -0.001 0.000 3.148 135 K HA -0.199 4.121 4.320 -0.001 0.000 0.267 135 K C -0.956 175.645 176.600 0.001 0.000 0.996 135 K CA 0.782 57.068 56.287 -0.001 0.000 0.737 135 K CB -0.593 31.907 32.500 -0.001 0.000 1.308 135 K HN 0.531 nan 8.250 nan 0.000 0.470 136 Q N 0.404 120.205 119.800 0.002 0.000 2.421 136 Q HA 0.371 4.711 4.340 -0.001 0.000 0.280 136 Q C -1.000 175.005 176.000 0.008 0.000 1.085 136 Q CA -0.947 54.860 55.803 0.006 0.000 0.807 136 Q CB 2.150 30.894 28.738 0.010 0.000 1.405 136 Q HN 0.465 nan 8.270 nan 0.000 0.419 137 E N 0.056 120.264 120.200 0.012 0.000 2.369 137 E HA 0.655 5.005 4.350 -0.001 0.000 0.270 137 E C -2.661 173.955 176.600 0.028 0.000 0.909 137 E CA -2.106 54.303 56.400 0.016 0.000 0.775 137 E CB 1.499 31.207 29.700 0.013 0.000 1.270 137 E HN 0.169 nan 8.360 nan 0.000 0.445 138 P HA 0.049 nan 4.420 nan 0.000 0.274 138 P C -0.744 176.594 177.300 0.063 0.000 1.264 138 P CA -0.510 62.623 63.100 0.055 0.000 0.795 138 P CB 0.341 32.073 31.700 0.052 0.000 1.064 139 V N -0.121 119.851 119.914 0.097 0.000 2.532 139 V HA 0.326 4.446 4.120 -0.001 0.000 0.295 139 V C 0.513 176.676 176.094 0.115 0.000 1.041 139 V CA -0.364 62.007 62.300 0.118 0.000 0.926 139 V CB 1.117 33.072 31.823 0.219 0.000 0.992 139 V HN 0.421 nan 8.190 nan 0.000 0.457 140 K N 4.658 125.114 120.400 0.093 0.000 2.419 140 K HA 0.498 4.817 4.320 -0.001 0.000 0.246 140 K C -1.794 174.880 176.600 0.123 0.000 1.037 140 K CA -1.556 54.783 56.287 0.087 0.000 0.982 140 K CB 0.843 33.373 32.500 0.050 0.000 1.283 140 K HN 0.380 nan 8.250 nan 0.000 0.500 141 P HA 0.081 nan 4.420 nan 0.000 0.257 141 P C -0.234 177.096 177.300 0.050 0.000 1.241 141 P CA 0.638 63.844 63.100 0.177 0.000 0.816 141 P CB 0.543 32.359 31.700 0.193 0.000 1.150 142 E N 1.136 121.341 120.200 0.009 0.000 2.046 142 E HA -0.180 4.170 4.350 -0.001 0.000 0.190 142 E C 1.774 178.317 176.600 -0.096 0.000 0.982 142 E CA 1.392 57.769 56.400 -0.037 0.000 0.800 142 E CB -0.682 29.007 29.700 -0.018 0.000 0.756 142 E HN 0.339 nan 8.360 nan 0.000 0.449 143 E N 0.457 120.608 120.200 -0.083 0.000 2.107 143 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 143 E C 2.142 178.628 176.600 -0.190 0.000 0.982 143 E CA 1.100 57.433 56.400 -0.112 0.000 0.809 143 E CB -1.069 28.584 29.700 -0.078 0.000 0.756 143 E HN 0.262 nan 8.360 nan 0.000 0.459 144 G N 1.577 110.250 108.800 -0.212 0.000 2.491 144 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.218 144 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.218 144 G C 1.711 176.072 174.900 -0.898 0.000 1.180 144 G CA 0.913 45.747 45.100 -0.444 0.000 0.774 144 G HN 0.069 nan 8.290 nan 0.000 0.562 145 R N 0.564 120.543 120.500 -0.868 0.000 2.096 145 R HA -0.097 4.242 4.340 -0.001 0.000 0.240 145 R C 2.225 178.362 176.300 -0.273 0.000 1.139 145 R CA 1.691 57.481 56.100 -0.517 0.000 0.952 145 R CB -0.744 29.420 30.300 -0.227 0.000 0.854 145 R HN 0.397 nan 8.270 nan 0.000 0.436 146 D N -0.189 120.086 120.400 -0.207 0.000 2.084 146 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 146 D C 1.997 178.229 176.300 -0.113 0.000 0.990 146 D CA 0.924 54.847 54.000 -0.128 0.000 0.826 146 D CB -0.014 40.726 40.800 -0.099 0.000 0.971 146 D HN 0.047 nan 8.370 nan 0.000 0.453 147 M N 1.038 120.558 119.600 -0.134 0.000 2.103 147 M HA -0.225 4.254 4.480 -0.001 0.000 0.255 147 M C 2.302 178.574 176.300 -0.047 0.000 1.074 147 M CA 1.234 56.480 55.300 -0.091 0.000 1.090 147 M CB -1.225 31.309 32.600 -0.110 0.000 1.325 147 M HN -0.021 nan 8.290 nan 0.000 0.403 148 A N -0.515 122.265 122.820 -0.066 0.000 1.933 148 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 148 A C 1.975 179.555 177.584 -0.006 0.000 1.175 148 A CA 2.091 54.127 52.037 -0.002 0.000 0.628 148 A CB -1.034 17.971 19.000 0.009 0.000 0.814 148 A HN 0.697 nan 8.150 nan 0.000 0.444 149 N N -1.330 117.346 118.700 -0.040 0.000 2.270 149 N HA -0.089 4.651 4.740 -0.001 0.000 0.181 149 N C 2.046 177.544 175.510 -0.019 0.000 1.016 149 N CA 0.567 53.599 53.050 -0.030 0.000 0.870 149 N CB -0.085 38.376 38.487 -0.043 0.000 0.979 149 N HN 0.314 nan 8.380 nan 0.000 0.431 150 R N 1.680 122.166 120.500 -0.023 0.000 2.090 150 R HA -0.018 4.322 4.340 -0.001 0.000 0.228 150 R C 1.723 178.024 176.300 0.001 0.000 1.110 150 R CA 0.867 56.958 56.100 -0.016 0.000 0.973 150 R CB -0.116 30.169 30.300 -0.025 0.000 0.869 150 R HN 0.386 nan 8.270 nan 0.000 0.440 151 I N -2.780 117.798 120.570 0.014 0.000 3.810 151 I HA 0.305 4.474 4.170 -0.001 0.000 0.322 151 I C 0.677 176.818 176.117 0.041 0.000 1.288 151 I CA 0.475 61.795 61.300 0.034 0.000 1.143 151 I CB 0.014 38.047 38.000 0.056 0.000 1.012 151 I HN 0.123 nan 8.210 nan 0.000 0.423 152 G N 2.048 110.866 108.800 0.031 0.000 2.305 152 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.287 152 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.287 152 G C 0.455 175.393 174.900 0.064 0.000 1.036 152 G CA 0.248 45.370 45.100 0.037 0.000 0.887 152 G HN 0.957 nan 8.290 nan 0.000 0.505 153 A N -0.853 122.011 122.820 0.074 0.000 2.406 153 A HA 0.615 4.935 4.320 -0.001 0.000 0.243 153 A C 1.057 178.723 177.584 0.137 0.000 1.082 153 A CA 0.713 52.822 52.037 0.120 0.000 0.786 153 A CB 0.313 19.392 19.000 0.132 0.000 1.029 153 A HN 1.203 nan 8.150 nan 0.000 0.495 154 F N 0.840 120.812 119.950 0.036 0.000 2.259 154 F HA 0.332 4.859 4.527 -0.001 0.000 0.298 154 F C 1.093 176.914 175.800 0.036 0.000 1.088 154 F CA 1.638 59.655 58.000 0.028 0.000 1.358 154 F CB -0.001 39.010 39.000 0.019 0.000 1.040 154 F HN 0.830 nan 8.300 nan 0.000 0.505 155 G N -1.774 107.097 108.800 0.119 0.000 2.342 155 G HA2 0.346 4.306 3.960 -0.001 0.000 0.297 155 G HA3 0.346 4.306 3.960 -0.001 0.000 0.297 155 G C -2.508 172.520 174.900 0.213 0.000 1.313 155 G CA -0.391 44.750 45.100 0.069 0.000 0.830 155 G HN 0.109 nan 8.290 nan 0.000 0.506 156 Y N -0.377 119.936 120.300 0.022 0.000 2.513 156 Y HA 0.848 5.398 4.550 -0.001 0.000 0.340 156 Y C -1.062 174.834 175.900 -0.005 0.000 1.055 156 Y CA -1.415 56.698 58.100 0.021 0.000 1.020 156 Y CB 2.486 40.962 38.460 0.027 0.000 1.301 156 Y HN 0.799 nan 8.280 nan 0.000 0.453 157 M N 4.542 123.615 119.600 -0.878 0.000 2.413 157 M HA 0.427 4.907 4.480 -0.001 0.000 0.287 157 M C -1.934 173.896 176.300 -0.784 0.000 1.186 157 M CA -0.358 54.523 55.300 -0.699 0.000 0.927 157 M CB 2.277 34.659 32.600 -0.364 0.000 1.715 157 M HN 0.619 nan 8.290 nan 0.000 0.478 158 E N 2.448 122.329 120.200 -0.531 0.000 2.195 158 E HA 0.752 5.101 4.350 -0.001 0.000 0.271 158 E C -1.074 175.383 176.600 -0.237 0.000 0.923 158 E CA -0.489 55.702 56.400 -0.348 0.000 0.790 158 E CB 1.855 31.429 29.700 -0.211 0.000 1.155 158 E HN 0.929 nan 8.360 nan 0.000 0.402 159 C N -0.525 118.655 119.300 -0.201 0.000 3.318 159 C HA 0.825 5.285 4.460 -0.001 0.000 0.322 159 C C -0.503 174.430 174.990 -0.094 0.000 1.398 159 C CA -0.925 58.011 59.018 -0.137 0.000 1.339 159 C CB 1.608 29.259 27.740 -0.147 0.000 1.668 159 C HN 0.620 nan 8.230 nan 0.000 0.462 160 S N -0.270 115.399 115.700 -0.051 0.000 2.672 160 S HA 0.663 5.133 4.470 -0.001 0.000 0.291 160 S C 0.510 175.121 174.600 0.018 0.000 1.145 160 S CA 0.318 58.503 58.200 -0.025 0.000 1.013 160 S CB 1.425 64.604 63.200 -0.034 0.000 1.017 160 S HN 1.939 nan 8.310 nan 0.000 0.487 161 A N 5.359 128.221 122.820 0.070 0.000 1.970 161 A HA 0.110 4.429 4.320 -0.001 0.000 0.216 161 A C 2.166 179.864 177.584 0.191 0.000 1.170 161 A CA 0.714 52.858 52.037 0.178 0.000 0.645 161 A CB -0.293 18.861 19.000 0.256 0.000 0.816 161 A HN 0.699 nan 8.150 nan 0.000 0.447 162 K N -0.153 120.243 120.400 -0.007 0.000 2.002 162 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 162 K C 2.233 178.716 176.600 -0.196 0.000 1.048 162 K CA 2.036 58.103 56.287 -0.367 0.000 0.930 162 K CB -0.765 31.478 32.500 -0.429 0.000 0.714 162 K HN 0.646 nan 8.250 nan 0.000 0.438 163 T N -1.973 112.518 114.554 -0.105 0.000 3.113 163 T HA 0.051 4.401 4.350 -0.001 0.000 0.256 163 T C 0.957 175.641 174.700 -0.026 0.000 1.131 163 T CA 0.907 62.965 62.100 -0.070 0.000 1.074 163 T CB 0.180 69.013 68.868 -0.058 0.000 0.944 163 T HN 0.196 nan 8.240 nan 0.000 0.516 164 K N 0.017 120.419 120.400 0.004 0.000 3.587 164 K HA -0.170 4.150 4.320 -0.001 0.000 0.294 164 K C -0.332 176.284 176.600 0.027 0.000 1.279 164 K CA 1.007 57.316 56.287 0.037 0.000 1.004 164 K CB -2.096 30.424 32.500 0.034 0.000 1.276 164 K HN 0.602 nan 8.250 nan 0.000 0.459 165 D N 0.087 120.488 120.400 0.002 0.000 2.450 165 D HA 0.331 4.971 4.640 -0.001 0.000 0.247 165 D C 1.268 177.558 176.300 -0.017 0.000 1.162 165 D CA 1.976 55.971 54.000 -0.009 0.000 0.879 165 D CB 0.223 41.010 40.800 -0.022 0.000 1.163 165 D HN 0.489 nan 8.370 nan 0.000 0.472 166 G N 2.436 111.226 108.800 -0.016 0.000 2.187 166 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.261 166 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.261 166 G C 1.145 176.018 174.900 -0.045 0.000 1.000 166 G CA 0.471 45.549 45.100 -0.038 0.000 0.718 166 G HN 0.489 nan 8.290 nan 0.000 0.519 167 V N 0.861 120.779 119.914 0.007 0.000 2.346 167 V HA -0.125 3.995 4.120 -0.001 0.000 0.244 167 V C 2.908 179.040 176.094 0.064 0.000 1.037 167 V CA 2.757 65.081 62.300 0.041 0.000 1.029 167 V CB -0.267 31.636 31.823 0.132 0.000 0.663 167 V HN 0.756 nan 8.190 nan 0.000 0.454 168 R N 1.035 121.594 120.500 0.099 0.000 2.115 168 R HA -0.129 4.211 4.340 -0.001 0.000 0.230 168 R C 1.771 178.088 176.300 0.028 0.000 1.111 168 R CA 1.722 57.889 56.100 0.112 0.000 0.976 168 R CB -0.680 29.737 30.300 0.196 0.000 0.870 168 R HN 0.370 nan 8.270 nan 0.000 0.445 169 E N 0.621 120.815 120.200 -0.009 0.000 2.209 169 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 169 E C 1.828 178.358 176.600 -0.117 0.000 0.993 169 E CA 1.360 57.733 56.400 -0.045 0.000 0.819 169 E CB -0.071 29.599 29.700 -0.050 0.000 0.745 169 E HN 0.209 nan 8.360 nan 0.000 0.477 170 V N -0.214 119.568 119.914 -0.221 0.000 2.307 170 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 170 V C 1.624 177.429 176.094 -0.481 0.000 1.045 170 V CA 1.635 63.680 62.300 -0.426 0.000 1.024 170 V CB -0.426 30.974 31.823 -0.704 0.000 0.651 170 V HN 0.255 nan 8.190 nan 0.000 0.449 171 F N 0.128 119.873 119.950 -0.340 0.000 2.615 171 F HA 0.020 4.547 4.527 -0.001 0.000 0.297 171 F C 2.296 177.997 175.800 -0.164 0.000 1.124 171 F CA 0.728 58.514 58.000 -0.356 0.000 1.451 171 F CB -0.300 38.209 39.000 -0.819 0.000 1.103 171 F HN 0.174 nan 8.300 nan 0.000 0.569 172 E N 0.322 120.538 120.200 0.027 0.000 2.031 172 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 172 E C 2.188 178.799 176.600 0.018 0.000 0.994 172 E CA 1.636 58.061 56.400 0.041 0.000 0.800 172 E CB -0.271 29.453 29.700 0.039 0.000 0.752 172 E HN 0.399 nan 8.360 nan 0.000 0.447 173 M N 0.741 120.338 119.600 -0.004 0.000 2.080 173 M HA -0.190 4.289 4.480 -0.001 0.000 0.260 173 M C 2.319 178.575 176.300 -0.073 0.000 1.068 173 M CA 1.850 57.173 55.300 0.037 0.000 1.109 173 M CB -0.106 32.543 32.600 0.081 0.000 1.342 173 M HN 0.139 nan 8.290 nan 0.000 0.405 174 A N -0.453 122.300 122.820 -0.111 0.000 1.917 174 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 174 A C 2.083 179.605 177.584 -0.103 0.000 1.182 174 A CA 2.525 54.482 52.037 -0.132 0.000 0.633 174 A CB -1.392 17.540 19.000 -0.113 0.000 0.819 174 A HN 0.619 nan 8.150 nan 0.000 0.448 175 T N -1.015 113.521 114.554 -0.030 0.000 2.812 175 T HA -0.065 4.284 4.350 -0.001 0.000 0.264 175 T C 2.046 176.718 174.700 -0.048 0.000 1.042 175 T CA 1.223 63.320 62.100 -0.005 0.000 1.140 175 T CB -0.184 68.718 68.868 0.055 0.000 0.870 175 T HN 0.484 nan 8.240 nan 0.000 0.445 176 R N 0.712 121.181 120.500 -0.053 0.000 2.120 176 R HA 0.020 4.359 4.340 -0.001 0.000 0.234 176 R C 2.676 178.864 176.300 -0.187 0.000 1.123 176 R CA 1.155 57.229 56.100 -0.044 0.000 0.975 176 R CB -0.317 30.019 30.300 0.060 0.000 0.866 176 R HN 0.358 nan 8.270 nan 0.000 0.446 177 A N 0.808 123.364 122.820 -0.440 0.000 1.873 177 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 177 A C 2.306 179.687 177.584 -0.339 0.000 1.186 177 A CA 1.520 53.102 52.037 -0.759 0.000 0.616 177 A CB -0.561 17.860 19.000 -0.965 0.000 0.823 177 A HN 0.384 nan 8.150 nan 0.000 0.442 178 A N -0.821 121.876 122.820 -0.205 0.000 1.898 178 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 178 A C 2.023 179.569 177.584 -0.064 0.000 1.181 178 A CA 1.636 53.611 52.037 -0.103 0.000 0.620 178 A CB -0.492 18.476 19.000 -0.054 0.000 0.819 178 A HN 0.382 nan 8.150 nan 0.000 0.442 179 L N -0.210 120.981 121.223 -0.054 0.000 2.056 179 L HA -0.039 4.301 4.340 -0.001 0.000 0.207 179 L C 1.626 178.489 176.870 -0.012 0.000 1.078 179 L CA 1.176 56.005 54.840 -0.019 0.000 0.749 179 L CB -0.709 41.348 42.059 -0.002 0.000 0.901 179 L HN 0.591 nan 8.230 nan 0.000 0.433 180 Q N 0.414 120.201 119.800 -0.021 0.000 2.263 180 Q HA 0.328 4.667 4.340 -0.001 0.000 0.289 180 Q C 0.504 176.508 176.000 0.006 0.000 1.061 180 Q CA 0.421 56.232 55.803 0.014 0.000 0.927 180 Q CB 0.344 29.115 28.738 0.055 0.000 1.154 180 Q HN 0.366 nan 8.270 nan 0.000 0.378 181 A N 0.000 122.833 122.820 0.021 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 181 A CA 0.000 52.047 52.037 0.017 0.000 0.836 181 A CB 0.000 19.015 19.000 0.025 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486