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 3cis_1_E DATA FIRST_RESID 5 DATA SEQUENCE NSSLGIIVGI DDSPAAQVAV RWAARDAELR KIPLTLVHAV SPEVATWLEV DATA SEQUENCE PLPPGVLRWQ QDHGRHLIDD ALKVVEQASL RAGPPTVHSE IVPAAAVPTL DATA SEQUENCE VDMSKDAVLM VVGCLGSGRW PGRLLGSVSS GLLRHAHCPV VIIHDEDSVM DATA SEQUENCE PHPQQAPVLV GVDGSSASEL ATAIAFDEAS RRNVDLVALH AWSDVDVSEW DATA SEQUENCE PGIDWPATQS MAEQVLAERL AGWQERYPNV AITRVVVRDQ PARQLVQRSE DATA SEQUENCE EAQLVVVGSR GRGGYAGMLV GSVGETVAQL ARTPVIVARE S 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.524 175.510 0.024 0.000 1.280 5 N CA 0.000 53.063 53.050 0.022 0.000 0.885 5 N CB 0.000 38.497 38.487 0.016 0.000 1.341 6 S N 0.425 116.142 115.700 0.028 0.000 2.272 6 S HA 0.123 4.593 4.470 0.000 0.000 0.207 6 S C 0.868 175.487 174.600 0.031 0.000 1.336 6 S CA -0.126 58.093 58.200 0.032 0.000 1.259 6 S CB -0.075 63.149 63.200 0.041 0.000 1.130 6 S HN 0.626 nan 8.310 nan 0.000 0.444 7 S N 1.249 116.963 115.700 0.025 0.000 2.440 7 S HA -0.031 4.439 4.470 0.000 0.000 0.238 7 S C 1.431 176.051 174.600 0.034 0.000 1.010 7 S CA 0.728 58.943 58.200 0.026 0.000 0.972 7 S CB -0.489 62.720 63.200 0.015 0.000 0.774 7 S HN 0.601 nan 8.310 nan 0.000 0.501 8 L N 1.049 122.291 121.223 0.032 0.000 2.492 8 L HA 0.234 4.574 4.340 0.000 0.000 0.223 8 L C 2.046 178.949 176.870 0.055 0.000 1.132 8 L CA 0.285 55.149 54.840 0.040 0.000 0.850 8 L CB -1.283 40.793 42.059 0.029 0.000 0.966 8 L HN 0.635 nan 8.230 nan 0.000 0.454 9 G N 1.235 110.066 108.800 0.050 0.000 2.596 9 G HA2 -0.341 3.619 3.960 0.000 0.000 0.304 9 G HA3 -0.341 3.619 3.960 0.000 0.000 0.304 9 G C 0.125 175.061 174.900 0.060 0.000 1.189 9 G CA -0.011 45.120 45.100 0.052 0.000 0.986 9 G HN 0.136 nan 8.290 nan 0.000 0.548 10 I N 1.702 122.309 120.570 0.062 0.000 2.315 10 I HA 0.412 4.582 4.170 0.000 0.000 0.291 10 I C 0.333 176.497 176.117 0.079 0.000 1.006 10 I CA -0.316 61.033 61.300 0.081 0.000 1.265 10 I CB 1.058 39.111 38.000 0.090 0.000 1.387 10 I HN 0.261 nan 8.210 nan 0.000 0.475 11 I N 7.030 127.646 120.570 0.078 0.000 2.353 11 I HA 0.338 4.508 4.170 0.000 0.000 0.293 11 I C -0.318 175.842 176.117 0.072 0.000 0.992 11 I CA -0.612 60.729 61.300 0.068 0.000 1.268 11 I CB 1.992 40.025 38.000 0.055 0.000 1.387 11 I HN 0.262 nan 8.210 nan 0.000 0.478 12 V N 6.021 125.976 119.914 0.068 0.000 2.531 12 V HA 0.681 4.801 4.120 0.000 0.000 0.301 12 V C 0.179 176.305 176.094 0.054 0.000 1.034 12 V CA -0.266 62.073 62.300 0.065 0.000 0.865 12 V CB 1.692 33.563 31.823 0.079 0.000 0.995 12 V HN 0.831 nan 8.190 nan 0.000 0.424 13 G N 7.279 116.106 108.800 0.045 0.000 2.355 13 G HA2 0.528 4.488 3.960 0.000 0.000 0.276 13 G HA3 0.528 4.488 3.960 0.000 0.000 0.276 13 G C -0.567 174.371 174.900 0.063 0.000 1.198 13 G CA -0.404 44.726 45.100 0.050 0.000 0.876 13 G HN 0.570 nan 8.290 nan 0.000 0.478 14 I N 2.848 123.476 120.570 0.097 0.000 2.412 14 I HA 0.457 4.627 4.170 0.000 0.000 0.296 14 I C -0.416 175.809 176.117 0.181 0.000 0.987 14 I CA -0.783 60.574 61.300 0.095 0.000 1.180 14 I CB 1.525 39.556 38.000 0.051 0.000 1.340 14 I HN 0.686 nan 8.210 nan 0.000 0.455 15 D N 3.621 124.088 120.400 0.111 0.000 2.664 15 D HA 0.149 4.789 4.640 0.000 0.000 0.292 15 D C -1.035 175.303 176.300 0.063 0.000 1.214 15 D CA -0.471 53.614 54.000 0.140 0.000 0.932 15 D CB 1.084 41.995 40.800 0.185 0.000 1.420 15 D HN 0.238 nan 8.370 nan 0.000 0.471 16 D N -0.122 120.343 120.400 0.107 0.000 2.483 16 D HA 0.390 5.030 4.640 0.000 0.000 0.220 16 D C -1.016 175.337 176.300 0.087 0.000 1.173 16 D CA 0.155 54.211 54.000 0.093 0.000 0.964 16 D CB -0.616 40.296 40.800 0.186 0.000 1.046 16 D HN 0.531 nan 8.370 nan 0.000 0.517 17 S N 1.999 117.734 115.700 0.059 0.000 2.552 17 S HA 0.426 4.896 4.470 0.000 0.000 0.272 17 S C -2.397 172.226 174.600 0.038 0.000 1.150 17 S CA -1.068 57.164 58.200 0.054 0.000 0.849 17 S CB 1.766 65.000 63.200 0.057 0.000 1.113 17 S HN -0.033 nan 8.310 nan 0.000 0.458 18 P HA -0.055 nan 4.420 nan 0.000 0.215 18 P C 1.716 179.032 177.300 0.027 0.000 1.157 18 P CA 2.297 65.415 63.100 0.031 0.000 0.874 18 P CB -0.197 31.522 31.700 0.032 0.000 0.790 19 A N 0.007 122.841 122.820 0.022 0.000 1.902 19 A HA -0.138 4.182 4.320 0.000 0.000 0.217 19 A C 2.354 179.939 177.584 0.003 0.000 1.181 19 A CA 2.222 54.263 52.037 0.007 0.000 0.623 19 A CB -1.640 17.354 19.000 -0.010 0.000 0.818 19 A HN 0.203 nan 8.150 nan 0.000 0.443 20 A N -0.973 121.855 122.820 0.013 0.000 1.972 20 A HA -0.219 4.101 4.320 0.000 0.000 0.219 20 A C 2.175 179.773 177.584 0.024 0.000 1.169 20 A CA 1.799 53.847 52.037 0.019 0.000 0.635 20 A CB -0.508 18.510 19.000 0.030 0.000 0.810 20 A HN 0.692 nan 8.150 nan 0.000 0.446 21 Q N -0.440 119.374 119.800 0.023 0.000 2.046 21 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 21 Q C 2.051 178.074 176.000 0.038 0.000 0.975 21 Q CA 1.883 57.701 55.803 0.025 0.000 0.836 21 Q CB -0.228 28.523 28.738 0.020 0.000 0.896 21 Q HN 0.553 nan 8.270 nan 0.000 0.428 22 V N 0.190 120.130 119.914 0.042 0.000 2.809 22 V HA -0.087 4.033 4.120 0.000 0.000 0.256 22 V C 1.970 178.119 176.094 0.092 0.000 1.080 22 V CA 1.753 64.091 62.300 0.064 0.000 1.102 22 V CB -0.555 31.304 31.823 0.059 0.000 0.705 22 V HN 0.444 nan 8.190 nan 0.000 0.475 23 A N -0.033 122.822 122.820 0.058 0.000 1.933 23 A HA -0.117 4.203 4.320 0.000 0.000 0.218 23 A C 2.347 180.010 177.584 0.133 0.000 1.175 23 A CA 2.237 54.317 52.037 0.071 0.000 0.628 23 A CB -0.812 18.195 19.000 0.013 0.000 0.814 23 A HN 0.509 nan 8.150 nan 0.000 0.444 24 V N 0.137 120.105 119.914 0.091 0.000 2.358 24 V HA -0.256 3.864 4.120 0.000 0.000 0.246 24 V C 2.619 178.765 176.094 0.087 0.000 1.047 24 V CA 2.092 64.440 62.300 0.081 0.000 1.035 24 V CB -0.833 31.016 31.823 0.044 0.000 0.658 24 V HN 0.535 nan 8.190 nan 0.000 0.452 25 R N -1.290 119.263 120.500 0.089 0.000 2.080 25 R HA -0.254 4.086 4.340 0.000 0.000 0.236 25 R C 2.151 178.507 176.300 0.094 0.000 1.137 25 R CA 2.289 58.432 56.100 0.072 0.000 0.943 25 R CB -0.586 29.758 30.300 0.073 0.000 0.846 25 R HN 0.633 nan 8.270 nan 0.000 0.431 26 W N 1.336 122.631 121.300 -0.009 0.000 2.355 26 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 26 W C 2.429 178.941 176.519 -0.010 0.000 1.206 26 W CA 2.016 59.356 57.345 -0.009 0.000 1.284 26 W CB -0.260 29.194 29.460 -0.010 0.000 1.145 26 W HN 0.144 nan 8.180 nan 0.000 0.502 27 A N 0.534 123.570 122.820 0.360 0.000 1.908 27 A HA -0.126 4.194 4.320 0.000 0.000 0.218 27 A C 2.042 179.621 177.584 -0.008 0.000 1.181 27 A CA 2.598 54.770 52.037 0.224 0.000 0.627 27 A CB -1.559 17.572 19.000 0.219 0.000 0.818 27 A HN 0.407 nan 8.150 nan 0.000 0.445 28 A N -0.333 122.478 122.820 -0.017 0.000 1.877 28 A HA -0.182 4.138 4.320 0.000 0.000 0.216 28 A C 2.244 179.747 177.584 -0.135 0.000 1.186 28 A CA 1.552 53.553 52.037 -0.060 0.000 0.620 28 A CB -0.507 18.469 19.000 -0.040 0.000 0.822 28 A HN 0.432 nan 8.150 nan 0.000 0.443 29 R N -0.313 120.066 120.500 -0.201 0.000 2.083 29 R HA -0.185 4.155 4.340 0.000 0.000 0.237 29 R C 1.849 177.946 176.300 -0.337 0.000 1.137 29 R CA 1.928 57.863 56.100 -0.275 0.000 0.951 29 R CB -0.984 29.115 30.300 -0.335 0.000 0.851 29 R HN 0.717 nan 8.270 nan 0.000 0.434 30 D N 0.018 120.120 120.400 -0.497 0.000 2.117 30 D HA -0.055 4.585 4.640 0.000 0.000 0.198 30 D C 1.796 177.961 176.300 -0.224 0.000 0.982 30 D CA 1.344 55.053 54.000 -0.485 0.000 0.828 30 D CB 0.039 40.365 40.800 -0.791 0.000 0.967 30 D HN 0.234 nan 8.370 nan 0.000 0.464 31 A N 0.354 123.083 122.820 -0.151 0.000 1.933 31 A HA -0.211 4.109 4.320 0.000 0.000 0.218 31 A C 2.094 179.633 177.584 -0.076 0.000 1.175 31 A CA 1.733 53.727 52.037 -0.073 0.000 0.628 31 A CB -0.695 18.282 19.000 -0.038 0.000 0.814 31 A HN 0.379 nan 8.150 nan 0.000 0.444 32 E N -0.648 119.491 120.200 -0.101 0.000 2.047 32 E HA -0.195 4.155 4.350 0.000 0.000 0.191 32 E C 1.913 178.461 176.600 -0.087 0.000 0.987 32 E CA 1.272 57.618 56.400 -0.091 0.000 0.799 32 E CB -0.204 29.431 29.700 -0.108 0.000 0.752 32 E HN 0.398 nan 8.360 nan 0.000 0.449 33 L N 1.406 122.560 121.223 -0.115 0.000 2.012 33 L HA -0.156 4.184 4.340 0.000 0.000 0.210 33 L C 2.198 179.035 176.870 -0.055 0.000 1.073 33 L CA 1.851 56.635 54.840 -0.094 0.000 0.748 33 L CB -0.251 41.731 42.059 -0.129 0.000 0.891 33 L HN 0.032 nan 8.230 nan 0.000 0.431 34 R N -0.515 119.952 120.500 -0.053 0.000 2.299 34 R HA 0.029 4.369 4.340 0.000 0.000 0.197 34 R C -0.015 176.279 176.300 -0.010 0.000 0.971 34 R CA -0.104 55.985 56.100 -0.019 0.000 1.030 34 R CB 0.031 30.326 30.300 -0.009 0.000 0.932 34 R HN 0.050 nan 8.270 nan 0.000 0.477 35 K N 1.179 121.565 120.400 -0.023 0.000 3.451 35 K HA -0.174 4.146 4.320 0.000 0.000 0.273 35 K C -0.406 176.190 176.600 -0.006 0.000 0.944 35 K CA 1.008 57.284 56.287 -0.017 0.000 0.734 35 K CB -1.899 30.594 32.500 -0.011 0.000 1.437 35 K HN 0.519 nan 8.250 nan 0.000 0.454 36 I N -4.136 116.430 120.570 -0.006 0.000 2.934 36 I HA 0.602 4.772 4.170 0.000 0.000 0.306 36 I C -2.516 173.606 176.117 0.009 0.000 1.110 36 I CA -3.158 58.147 61.300 0.008 0.000 1.019 36 I CB 2.459 40.471 38.000 0.019 0.000 1.227 36 I HN -0.258 nan 8.210 nan 0.000 0.434 37 P HA 0.096 nan 4.420 nan 0.000 0.265 37 P C -0.939 176.384 177.300 0.037 0.000 1.187 37 P CA 0.040 63.161 63.100 0.035 0.000 0.766 37 P CB 0.435 32.177 31.700 0.070 0.000 0.820 38 L N 3.631 124.872 121.223 0.029 0.000 2.307 38 L HA 0.536 4.876 4.340 0.000 0.000 0.284 38 L C -0.529 176.381 176.870 0.067 0.000 1.023 38 L CA 0.338 55.201 54.840 0.038 0.000 0.810 38 L CB 1.378 43.445 42.059 0.013 0.000 1.231 38 L HN 0.228 nan 8.230 nan 0.000 0.423 39 T N 6.082 120.683 114.554 0.077 0.000 2.864 39 T HA 0.540 4.890 4.350 0.000 0.000 0.299 39 T C -0.662 174.082 174.700 0.073 0.000 1.011 39 T CA -0.300 61.856 62.100 0.095 0.000 0.975 39 T CB 0.683 69.601 68.868 0.084 0.000 0.962 39 T HN 0.277 nan 8.240 nan 0.000 0.448 40 L N 3.785 125.050 121.223 0.071 0.000 2.292 40 L HA 0.629 4.969 4.340 0.000 0.000 0.284 40 L C -0.186 176.720 176.870 0.060 0.000 1.065 40 L CA -0.343 54.531 54.840 0.058 0.000 0.806 40 L CB 1.185 43.270 42.059 0.043 0.000 1.175 40 L HN 0.362 nan 8.230 nan 0.000 0.431 41 V N 2.147 122.099 119.914 0.063 0.000 2.577 41 V HA 0.380 4.500 4.120 0.000 0.000 0.303 41 V C -1.120 175.035 176.094 0.103 0.000 1.042 41 V CA -0.716 61.622 62.300 0.064 0.000 0.872 41 V CB 1.702 33.548 31.823 0.039 0.000 0.998 41 V HN 0.772 nan 8.190 nan 0.000 0.423 42 H N 3.304 122.369 119.070 -0.007 0.000 2.547 42 H HA 0.805 5.361 4.556 0.000 0.000 0.342 42 H C -0.309 175.017 175.328 -0.003 0.000 1.048 42 H CA 0.030 56.072 56.048 -0.010 0.000 1.204 42 H CB 1.724 31.465 29.762 -0.036 0.000 1.493 42 H HN 0.891 nan 8.280 nan 0.000 0.511 43 A N 4.739 127.274 122.820 -0.475 0.000 2.288 43 A HA 0.573 4.893 4.320 0.000 0.000 0.320 43 A C -0.828 176.488 177.584 -0.447 0.000 1.217 43 A CA -0.364 51.473 52.037 -0.335 0.000 0.840 43 A CB 0.369 19.271 19.000 -0.162 0.000 1.179 43 A HN 0.729 nan 8.150 nan 0.000 0.504 44 V N 1.025 120.790 119.914 -0.249 0.000 2.448 44 V HA 0.722 4.842 4.120 0.000 0.000 0.295 44 V C 0.144 176.213 176.094 -0.042 0.000 1.025 44 V CA -0.458 61.773 62.300 -0.115 0.000 0.859 44 V CB 1.235 33.055 31.823 -0.005 0.000 0.988 44 V HN 0.839 nan 8.190 nan 0.000 0.431 45 S N 6.391 122.081 115.700 -0.017 0.000 2.422 45 S HA 0.447 4.917 4.470 0.000 0.000 0.283 45 S C -0.781 173.831 174.600 0.021 0.000 1.163 45 S CA -0.972 57.227 58.200 -0.001 0.000 1.054 45 S CB 0.948 64.148 63.200 -0.000 0.000 0.967 45 S HN 0.875 nan 8.310 nan 0.000 0.499 46 P HA 0.054 nan 4.420 nan 0.000 0.236 46 P C 0.077 177.394 177.300 0.029 0.000 1.177 46 P CA 0.431 63.550 63.100 0.031 0.000 0.773 46 P CB 0.217 31.930 31.700 0.023 0.000 0.878 47 E N 0.030 120.243 120.200 0.021 0.000 2.207 47 E HA 0.409 4.759 4.350 0.000 0.000 0.270 47 E C -1.271 175.338 176.600 0.015 0.000 0.927 47 E CA -0.858 55.552 56.400 0.018 0.000 0.799 47 E CB 2.105 31.814 29.700 0.015 0.000 1.172 47 E HN -0.319 nan 8.360 nan 0.000 0.404 48 V N 3.576 123.497 119.914 0.012 0.000 2.313 48 V HA 0.296 4.416 4.120 0.000 0.000 0.262 48 V C -0.089 176.006 176.094 0.001 0.000 1.011 48 V CA -0.577 61.725 62.300 0.003 0.000 0.858 48 V CB 0.638 32.459 31.823 -0.003 0.000 1.104 48 V HN 0.831 nan 8.190 nan 0.000 0.456 49 A N 2.630 125.454 122.820 0.007 0.000 2.572 49 A HA 0.321 4.641 4.320 0.000 0.000 0.256 49 A C 0.592 178.181 177.584 0.008 0.000 1.041 49 A CA 1.448 53.496 52.037 0.019 0.000 0.790 49 A CB -0.016 18.998 19.000 0.023 0.000 0.947 49 A HN 0.719 nan 8.150 nan 0.000 0.518 50 T N 2.045 116.621 114.554 0.037 0.000 2.906 50 T HA 0.453 4.803 4.350 0.000 0.000 0.295 50 T C 0.598 175.402 174.700 0.174 0.000 1.075 50 T CA -0.516 61.607 62.100 0.037 0.000 1.005 50 T CB 0.373 69.254 68.868 0.021 0.000 1.136 50 T HN 0.568 nan 8.240 nan 0.000 0.498 51 W N 1.795 123.093 121.300 -0.004 0.000 2.374 51 W HA 0.054 4.714 4.660 0.000 0.000 0.288 51 W C 1.673 178.189 176.519 -0.004 0.000 1.218 51 W CA 0.371 57.713 57.345 -0.004 0.000 1.245 51 W CB -0.869 28.588 29.460 -0.005 0.000 1.126 51 W HN 0.501 nan 8.180 nan 0.000 0.545 52 L N 0.260 121.614 121.223 0.218 0.000 2.552 52 L HA -0.039 4.301 4.340 0.000 0.000 0.227 52 L C 0.875 177.793 176.870 0.080 0.000 1.146 52 L CA 0.827 55.739 54.840 0.118 0.000 0.858 52 L CB -1.260 40.852 42.059 0.087 0.000 0.969 52 L HN 0.028 nan 8.230 nan 0.000 0.451 53 E N -0.927 119.327 120.200 0.089 0.000 2.360 53 E HA -0.195 4.155 4.350 0.000 0.000 0.238 53 E C -0.509 176.116 176.600 0.041 0.000 1.186 53 E CA -0.004 56.432 56.400 0.061 0.000 0.719 53 E CB -1.446 28.285 29.700 0.051 0.000 1.236 53 E HN 0.168 nan 8.360 nan 0.000 0.386 54 V N 0.971 120.907 119.914 0.038 0.000 2.398 54 V HA 0.304 4.424 4.120 0.000 0.000 0.286 54 V C -1.353 174.754 176.094 0.021 0.000 1.026 54 V CA -1.474 60.841 62.300 0.026 0.000 0.868 54 V CB 1.264 33.100 31.823 0.022 0.000 0.982 54 V HN 0.079 nan 8.190 nan 0.000 0.443 55 P HA 0.237 nan 4.420 nan 0.000 0.271 55 P C -0.745 176.564 177.300 0.015 0.000 1.244 55 P CA -0.563 62.548 63.100 0.018 0.000 0.793 55 P CB 0.361 32.072 31.700 0.017 0.000 0.984 56 L N 1.884 123.117 121.223 0.017 0.000 2.380 56 L HA 0.295 4.635 4.340 0.000 0.000 0.273 56 L C -1.921 174.959 176.870 0.018 0.000 1.138 56 L CA -1.270 53.580 54.840 0.016 0.000 0.832 56 L CB -0.985 41.089 42.059 0.025 0.000 1.124 56 L HN 0.300 nan 8.230 nan 0.000 0.454 57 P HA 0.048 nan 4.420 nan 0.000 0.262 57 P C -2.022 175.295 177.300 0.028 0.000 1.182 57 P CA -0.801 62.307 63.100 0.013 0.000 0.761 57 P CB 0.051 31.751 31.700 0.001 0.000 0.795 58 P HA -0.143 nan 4.420 nan 0.000 0.223 58 P C 1.411 178.743 177.300 0.053 0.000 1.144 58 P CA 1.503 64.626 63.100 0.038 0.000 0.783 58 P CB -0.103 31.615 31.700 0.030 0.000 0.771 59 G N -0.708 108.122 108.800 0.051 0.000 2.408 59 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 59 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 59 G C 1.569 176.536 174.900 0.113 0.000 1.156 59 G CA 0.197 45.339 45.100 0.071 0.000 0.793 59 G HN 0.144 nan 8.290 nan 0.000 0.535 60 V N 0.734 120.696 119.914 0.081 0.000 2.358 60 V HA -0.073 4.047 4.120 0.000 0.000 0.246 60 V C 2.752 178.971 176.094 0.209 0.000 1.047 60 V CA 1.249 63.616 62.300 0.111 0.000 1.035 60 V CB -0.298 31.543 31.823 0.029 0.000 0.658 60 V HN 0.337 nan 8.190 nan 0.000 0.452 61 L N -0.633 120.671 121.223 0.136 0.000 2.083 61 L HA -0.177 4.163 4.340 0.000 0.000 0.209 61 L C 2.807 179.753 176.870 0.127 0.000 1.083 61 L CA 1.641 56.554 54.840 0.121 0.000 0.752 61 L CB -0.255 41.848 42.059 0.074 0.000 0.899 61 L HN 0.249 nan 8.230 nan 0.000 0.433 62 R N -1.605 118.971 120.500 0.127 0.000 2.115 62 R HA -0.210 4.130 4.340 0.000 0.000 0.226 62 R C 1.981 178.356 176.300 0.126 0.000 1.100 62 R CA 1.620 57.780 56.100 0.100 0.000 0.980 62 R CB -0.398 29.953 30.300 0.085 0.000 0.875 62 R HN 0.467 nan 8.270 nan 0.000 0.445 63 W N 2.779 124.090 121.300 0.019 0.000 2.363 63 W HA -0.227 4.433 4.660 0.000 0.000 0.296 63 W C 2.066 178.617 176.519 0.053 0.000 1.212 63 W CA 1.761 59.123 57.345 0.028 0.000 1.260 63 W CB 0.051 29.523 29.460 0.019 0.000 1.131 63 W HN 0.097 nan 8.180 nan 0.000 0.530 64 Q N -0.899 118.985 119.800 0.141 0.000 2.311 64 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 64 Q C 1.871 177.825 176.000 -0.076 0.000 0.954 64 Q CA 0.871 56.645 55.803 -0.048 0.000 0.885 64 Q CB -0.650 28.227 28.738 0.231 0.000 0.963 64 Q HN 0.306 nan 8.270 nan 0.000 0.471 65 Q N 1.178 120.946 119.800 -0.052 0.000 2.123 65 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 65 Q C 1.380 177.266 176.000 -0.191 0.000 0.966 65 Q CA 1.577 57.336 55.803 -0.074 0.000 0.845 65 Q CB -0.152 28.566 28.738 -0.034 0.000 0.907 65 Q HN 0.473 nan 8.270 nan 0.000 0.439 66 D N -0.168 120.075 120.400 -0.262 0.000 2.117 66 D HA -0.175 4.465 4.640 0.000 0.000 0.197 66 D C 1.866 177.762 176.300 -0.674 0.000 0.987 66 D CA 1.273 55.014 54.000 -0.431 0.000 0.829 66 D CB -0.023 40.580 40.800 -0.329 0.000 0.961 66 D HN 0.323 nan 8.370 nan 0.000 0.460 67 H N -0.761 117.888 119.070 -0.702 0.000 2.389 67 H HA 0.044 4.600 4.556 0.000 0.000 0.299 67 H C 2.000 177.069 175.328 -0.432 0.000 1.081 67 H CA 2.240 57.919 56.048 -0.615 0.000 1.345 67 H CB -0.505 28.703 29.762 -0.923 0.000 1.393 67 H HN 0.158 nan 8.280 nan 0.000 0.520 68 G N 0.541 109.095 108.800 -0.410 0.000 2.418 68 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 68 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 68 G C 1.788 176.477 174.900 -0.351 0.000 1.158 68 G CA 0.901 45.775 45.100 -0.377 0.000 0.771 68 G HN 0.608 nan 8.290 nan 0.000 0.545 69 R N -0.748 119.565 120.500 -0.311 0.000 2.148 69 R HA 0.128 4.468 4.340 0.000 0.000 0.223 69 R C 2.057 178.245 176.300 -0.187 0.000 1.088 69 R CA 1.377 57.340 56.100 -0.228 0.000 0.985 69 R CB -0.837 29.342 30.300 -0.202 0.000 0.880 69 R HN 0.513 nan 8.270 nan 0.000 0.451 70 H N 0.144 119.075 119.070 -0.231 0.000 2.357 70 H HA -0.061 4.495 4.556 0.000 0.000 0.301 70 H C 1.654 176.840 175.328 -0.236 0.000 1.082 70 H CA 1.040 56.963 56.048 -0.208 0.000 1.342 70 H CB 0.165 29.803 29.762 -0.206 0.000 1.389 70 H HN 0.033 nan 8.280 nan 0.000 0.511 71 L N 0.626 121.700 121.223 -0.248 0.000 1.989 71 L HA -0.214 4.126 4.340 0.000 0.000 0.211 71 L C 2.191 178.964 176.870 -0.162 0.000 1.071 71 L CA 1.325 56.001 54.840 -0.275 0.000 0.749 71 L CB -0.703 41.054 42.059 -0.503 0.000 0.890 71 L HN 0.367 nan 8.230 nan 0.000 0.431 72 I N -0.405 120.074 120.570 -0.153 0.000 2.208 72 I HA -0.281 3.889 4.170 0.000 0.000 0.245 72 I C 2.206 178.293 176.117 -0.050 0.000 1.097 72 I CA 1.239 62.491 61.300 -0.080 0.000 1.363 72 I CB -1.300 36.663 38.000 -0.062 0.000 1.051 72 I HN 0.298 nan 8.210 nan 0.000 0.413 73 D N 1.015 121.389 120.400 -0.044 0.000 2.084 73 D HA -0.183 4.457 4.640 0.000 0.000 0.194 73 D C 1.831 178.115 176.300 -0.027 0.000 0.990 73 D CA 1.335 55.322 54.000 -0.022 0.000 0.826 73 D CB -0.253 40.548 40.800 0.002 0.000 0.971 73 D HN 0.263 nan 8.370 nan 0.000 0.453 74 D N 0.269 120.648 120.400 -0.036 0.000 2.104 74 D HA -0.098 4.542 4.640 0.000 0.000 0.194 74 D C 1.991 178.274 176.300 -0.029 0.000 0.994 74 D CA 1.399 55.379 54.000 -0.035 0.000 0.830 74 D CB -0.330 40.444 40.800 -0.043 0.000 0.959 74 D HN 0.135 nan 8.370 nan 0.000 0.452 75 A N 0.484 123.284 122.820 -0.034 0.000 1.902 75 A HA -0.129 4.191 4.320 0.000 0.000 0.217 75 A C 2.407 179.982 177.584 -0.015 0.000 1.181 75 A CA 0.934 52.958 52.037 -0.021 0.000 0.623 75 A CB -0.819 18.168 19.000 -0.023 0.000 0.818 75 A HN 0.240 nan 8.150 nan 0.000 0.443 76 L N -0.804 120.408 121.223 -0.019 0.000 2.079 76 L HA -0.209 4.131 4.340 0.000 0.000 0.210 76 L C 2.618 179.477 176.870 -0.020 0.000 1.081 76 L CA 1.332 56.160 54.840 -0.019 0.000 0.752 76 L CB -0.394 41.653 42.059 -0.020 0.000 0.896 76 L HN 0.280 nan 8.230 nan 0.000 0.433 77 K N -0.171 120.218 120.400 -0.019 0.000 2.025 77 K HA -0.087 4.233 4.320 0.000 0.000 0.207 77 K C 2.087 178.677 176.600 -0.016 0.000 1.049 77 K CA 1.039 57.315 56.287 -0.018 0.000 0.933 77 K CB -0.414 32.075 32.500 -0.018 0.000 0.714 77 K HN 0.151 nan 8.250 nan 0.000 0.438 78 V N 1.325 121.231 119.914 -0.013 0.000 2.392 78 V HA -0.208 3.912 4.120 0.000 0.000 0.249 78 V C 2.490 178.578 176.094 -0.010 0.000 1.059 78 V CA 1.309 63.605 62.300 -0.007 0.000 1.051 78 V CB -0.406 31.417 31.823 -0.000 0.000 0.658 78 V HN -0.010 nan 8.190 nan 0.000 0.455 79 V N 1.022 120.928 119.914 -0.013 0.000 2.332 79 V HA -0.287 3.833 4.120 0.000 0.000 0.248 79 V C 2.496 178.572 176.094 -0.029 0.000 1.055 79 V CA 2.439 64.728 62.300 -0.019 0.000 1.038 79 V CB -0.672 31.140 31.823 -0.019 0.000 0.651 79 V HN 0.880 nan 8.190 nan 0.000 0.450 80 E N -0.460 119.723 120.200 -0.028 0.000 2.371 80 E HA -0.183 4.167 4.350 0.000 0.000 0.194 80 E C 1.946 178.527 176.600 -0.031 0.000 1.012 80 E CA 0.644 57.024 56.400 -0.032 0.000 0.860 80 E CB -0.191 29.491 29.700 -0.030 0.000 0.811 80 E HN 0.663 nan 8.360 nan 0.000 0.502 81 Q N 0.277 120.062 119.800 -0.025 0.000 2.245 81 Q HA 0.061 4.401 4.340 0.000 0.000 0.201 81 Q C 1.898 177.881 176.000 -0.029 0.000 0.955 81 Q CA 1.187 56.976 55.803 -0.023 0.000 0.870 81 Q CB 0.171 28.901 28.738 -0.014 0.000 0.945 81 Q HN 0.434 nan 8.270 nan 0.000 0.461 82 A N 0.269 123.068 122.820 -0.034 0.000 2.238 82 A HA 0.107 4.427 4.320 0.000 0.000 0.210 82 A C 0.700 178.238 177.584 -0.077 0.000 1.179 82 A CA -0.139 51.870 52.037 -0.047 0.000 0.827 82 A CB 0.449 19.428 19.000 -0.035 0.000 0.856 82 A HN 0.068 nan 8.150 nan 0.000 0.488 83 S N 1.262 116.919 115.700 -0.071 0.000 2.455 83 S HA 0.250 4.720 4.470 0.000 0.000 0.278 83 S C 0.901 175.441 174.600 -0.099 0.000 1.216 83 S CA -0.496 57.652 58.200 -0.087 0.000 1.055 83 S CB 0.897 64.056 63.200 -0.068 0.000 0.939 83 S HN 0.249 nan 8.310 nan 0.000 0.494 84 L N 3.536 124.675 121.223 -0.141 0.000 2.083 84 L HA 0.013 4.353 4.340 0.000 0.000 0.209 84 L C 1.794 178.600 176.870 -0.106 0.000 1.083 84 L CA 1.873 56.616 54.840 -0.163 0.000 0.752 84 L CB -0.729 41.164 42.059 -0.278 0.000 0.899 84 L HN 0.615 nan 8.230 nan 0.000 0.433 85 R N -2.725 117.721 120.500 -0.090 0.000 2.596 85 R HA 0.429 4.769 4.340 0.000 0.000 0.106 85 R C 1.308 177.576 176.300 -0.052 0.000 1.264 85 R CA 0.305 56.368 56.100 -0.062 0.000 1.064 85 R CB -0.607 29.660 30.300 -0.055 0.000 0.912 85 R HN -0.073 nan 8.270 nan 0.000 0.396 86 A N 1.078 123.869 122.820 -0.048 0.000 2.251 86 A HA 0.387 4.707 4.320 0.000 0.000 0.209 86 A C 0.812 178.368 177.584 -0.047 0.000 1.187 86 A CA 0.804 52.816 52.037 -0.042 0.000 0.823 86 A CB -0.657 18.322 19.000 -0.035 0.000 0.846 86 A HN 0.718 nan 8.150 nan 0.000 0.486 87 G N -0.507 108.259 108.800 -0.058 0.000 2.752 87 G HA2 -0.153 3.807 3.960 0.000 0.000 0.234 87 G HA3 -0.153 3.807 3.960 0.000 0.000 0.234 87 G C -2.874 171.992 174.900 -0.057 0.000 1.367 87 G CA -0.391 44.672 45.100 -0.061 0.000 0.879 87 G HN 0.305 nan 8.290 nan 0.000 0.563 88 P HA 0.248 nan 4.420 nan 0.000 0.269 88 P C -1.711 175.563 177.300 -0.044 0.000 1.209 88 P CA -0.752 62.320 63.100 -0.047 0.000 0.776 88 P CB 0.307 31.982 31.700 -0.042 0.000 0.876 89 P HA -0.027 nan 4.420 nan 0.000 0.223 89 P C -0.224 177.048 177.300 -0.046 0.000 1.151 89 P CA 1.503 64.583 63.100 -0.033 0.000 0.787 89 P CB 0.292 31.980 31.700 -0.019 0.000 0.788 90 T N -0.742 113.778 114.554 -0.056 0.000 3.032 90 T HA 0.398 4.748 4.350 0.000 0.000 0.312 90 T C -1.201 173.423 174.700 -0.126 0.000 1.078 90 T CA -0.451 61.585 62.100 -0.106 0.000 1.028 90 T CB 2.078 70.903 68.868 -0.072 0.000 1.091 90 T HN -0.463 nan 8.240 nan 0.000 0.457 91 V N 4.741 124.531 119.914 -0.208 0.000 2.444 91 V HA 0.517 4.637 4.120 0.000 0.000 0.294 91 V C -0.601 175.332 176.094 -0.268 0.000 1.022 91 V CA -0.820 61.385 62.300 -0.158 0.000 0.850 91 V CB 1.402 33.168 31.823 -0.096 0.000 0.992 91 V HN 0.825 nan 8.190 nan 0.000 0.426 92 H N 2.073 121.143 119.070 0.001 0.000 2.679 92 H HA 0.731 5.287 4.556 0.000 0.000 0.367 92 H C -0.313 175.016 175.328 0.003 0.000 1.162 92 H CA -0.456 55.593 56.048 0.001 0.000 1.181 92 H CB 2.474 32.238 29.762 0.003 0.000 1.693 92 H HN 0.712 nan 8.280 nan 0.000 0.538 93 S N 1.584 117.378 115.700 0.157 0.000 2.521 93 S HA 0.579 5.049 4.470 0.000 0.000 0.295 93 S C -0.548 174.091 174.600 0.065 0.000 1.098 93 S CA -1.026 57.225 58.200 0.084 0.000 0.999 93 S CB 2.502 65.728 63.200 0.044 0.000 1.034 93 S HN 0.585 nan 8.310 nan 0.000 0.483 94 E N 1.535 121.763 120.200 0.046 0.000 2.272 94 E HA 0.474 4.824 4.350 0.000 0.000 0.269 94 E C -1.196 175.426 176.600 0.037 0.000 0.877 94 E CA -0.665 55.751 56.400 0.026 0.000 0.755 94 E CB 2.259 31.963 29.700 0.007 0.000 1.192 94 E HN 0.606 nan 8.360 nan 0.000 0.422 95 I N 2.822 123.409 120.570 0.029 0.000 2.359 95 I HA 0.224 4.394 4.170 0.000 0.000 0.284 95 I C -0.644 175.478 176.117 0.008 0.000 1.018 95 I CA -0.851 60.474 61.300 0.042 0.000 1.173 95 I CB 1.291 39.322 38.000 0.051 0.000 1.326 95 I HN 0.156 nan 8.210 nan 0.000 0.462 96 V N 8.581 128.487 119.914 -0.014 0.000 2.407 96 V HA 0.265 4.385 4.120 0.000 0.000 0.278 96 V C -1.812 174.260 176.094 -0.037 0.000 1.037 96 V CA -1.478 60.806 62.300 -0.025 0.000 0.900 96 V CB 1.332 33.137 31.823 -0.029 0.000 0.983 96 V HN 0.562 nan 8.190 nan 0.000 0.459 97 P HA 0.369 nan 4.420 nan 0.000 0.225 97 P C -0.354 176.935 177.300 -0.019 0.000 1.768 97 P CA 0.358 63.448 63.100 -0.016 0.000 0.943 97 P CB 0.447 32.145 31.700 -0.003 0.000 1.936 98 A N 0.519 123.320 122.820 -0.032 0.000 2.567 98 A HA 0.767 5.087 4.320 0.000 0.000 0.289 98 A C -0.836 176.726 177.584 -0.038 0.000 1.177 98 A CA -0.703 51.317 52.037 -0.027 0.000 0.694 98 A CB 0.843 19.829 19.000 -0.023 0.000 1.292 98 A HN 0.228 nan 8.150 nan 0.000 0.425 99 A N -0.437 122.366 122.820 -0.029 0.000 2.407 99 A HA 0.558 4.878 4.320 0.000 0.000 0.248 99 A C 1.399 178.961 177.584 -0.036 0.000 1.082 99 A CA 0.514 52.533 52.037 -0.030 0.000 0.785 99 A CB -0.152 18.836 19.000 -0.020 0.000 1.020 99 A HN 2.236 nan 8.150 nan 0.000 0.489 100 A N 2.035 124.832 122.820 -0.038 0.000 1.845 100 A HA -0.032 4.288 4.320 0.000 0.000 0.215 100 A C 2.027 179.602 177.584 -0.015 0.000 1.195 100 A CA 2.085 54.102 52.037 -0.034 0.000 0.616 100 A CB -1.174 17.809 19.000 -0.028 0.000 0.832 100 A HN 0.924 nan 8.150 nan 0.000 0.443 101 V N 0.733 120.641 119.914 -0.010 0.000 2.233 101 V HA -0.195 3.925 4.120 0.000 0.000 0.247 101 V C -0.042 176.047 176.094 -0.009 0.000 1.050 101 V CA 2.665 64.963 62.300 -0.004 0.000 1.010 101 V CB -1.754 30.063 31.823 -0.009 0.000 0.637 101 V HN 0.399 nan 8.190 nan 0.000 0.444 102 P HA -0.114 nan 4.420 nan 0.000 0.215 102 P C 1.828 179.123 177.300 -0.008 0.000 1.153 102 P CA 1.721 64.808 63.100 -0.021 0.000 0.853 102 P CB -0.220 31.464 31.700 -0.027 0.000 0.788 103 T N -0.240 114.307 114.554 -0.012 0.000 2.674 103 T HA -0.094 4.256 4.350 0.000 0.000 0.265 103 T C 1.759 176.460 174.700 0.001 0.000 1.039 103 T CA 1.192 63.286 62.100 -0.011 0.000 1.150 103 T CB -0.913 67.942 68.868 -0.022 0.000 0.864 103 T HN 0.051 nan 8.240 nan 0.000 0.427 104 L N 0.592 121.820 121.223 0.009 0.000 2.109 104 L HA -0.033 4.307 4.340 0.000 0.000 0.207 104 L C 2.677 179.575 176.870 0.046 0.000 1.086 104 L CA 0.645 55.499 54.840 0.024 0.000 0.760 104 L CB -0.630 41.443 42.059 0.023 0.000 0.910 104 L HN 0.122 nan 8.230 nan 0.000 0.437 105 V N 0.272 120.220 119.914 0.058 0.000 2.332 105 V HA -0.346 3.774 4.120 0.000 0.000 0.248 105 V C 2.193 178.353 176.094 0.111 0.000 1.055 105 V CA 2.288 64.657 62.300 0.115 0.000 1.038 105 V CB -0.466 31.427 31.823 0.116 0.000 0.651 105 V HN 0.504 nan 8.190 nan 0.000 0.450 106 D N -0.580 119.844 120.400 0.040 0.000 2.117 106 D HA -0.178 4.462 4.640 0.000 0.000 0.198 106 D C 2.142 178.432 176.300 -0.017 0.000 0.982 106 D CA 1.482 55.476 54.000 -0.011 0.000 0.828 106 D CB -0.130 40.658 40.800 -0.020 0.000 0.967 106 D HN 0.366 nan 8.370 nan 0.000 0.464 107 M N -0.072 119.531 119.600 0.006 0.000 2.319 107 M HA -0.080 4.400 4.480 0.000 0.000 0.265 107 M C 2.106 178.420 176.300 0.023 0.000 1.068 107 M CA 1.022 56.326 55.300 0.006 0.000 1.118 107 M CB -0.098 32.509 32.600 0.011 0.000 1.395 107 M HN 0.095 nan 8.290 nan 0.000 0.435 108 S N 0.382 116.113 115.700 0.051 0.000 2.469 108 S HA -0.095 4.375 4.470 0.000 0.000 0.238 108 S C 1.581 176.228 174.600 0.078 0.000 0.998 108 S CA 0.756 59.004 58.200 0.080 0.000 0.957 108 S CB -0.458 62.817 63.200 0.125 0.000 0.764 108 S HN 0.471 nan 8.310 nan 0.000 0.514 109 K N 0.918 121.327 120.400 0.015 0.000 2.360 109 K HA -0.004 4.316 4.320 0.000 0.000 0.201 109 K C 0.415 177.014 176.600 -0.001 0.000 1.046 109 K CA 1.192 57.457 56.287 -0.036 0.000 0.945 109 K CB -0.071 32.341 32.500 -0.147 0.000 0.750 109 K HN 0.471 nan 8.250 nan 0.000 0.464 110 D N -0.379 120.027 120.400 0.010 0.000 2.599 110 D HA 0.154 4.794 4.640 0.000 0.000 0.249 110 D C -0.696 175.622 176.300 0.030 0.000 1.313 110 D CA 0.072 54.081 54.000 0.015 0.000 0.815 110 D CB 0.973 41.774 40.800 0.002 0.000 1.077 110 D HN 0.072 nan 8.370 nan 0.000 0.492 111 A N 0.101 122.947 122.820 0.043 0.000 2.337 111 A HA 0.501 4.821 4.320 0.000 0.000 0.331 111 A C 1.185 178.805 177.584 0.059 0.000 1.137 111 A CA -0.461 51.607 52.037 0.052 0.000 0.807 111 A CB 1.662 20.696 19.000 0.057 0.000 1.250 111 A HN -0.062 nan 8.150 nan 0.000 0.468 112 V N 1.024 120.976 119.914 0.062 0.000 2.446 112 V HA 0.111 4.231 4.120 0.000 0.000 0.244 112 V C 0.535 176.676 176.094 0.078 0.000 1.039 112 V CA 1.301 63.642 62.300 0.068 0.000 1.045 112 V CB -0.599 31.264 31.823 0.066 0.000 0.681 112 V HN 0.621 nan 8.190 nan 0.000 0.459 113 L N -0.427 120.849 121.223 0.088 0.000 2.393 113 L HA 0.597 4.937 4.340 0.000 0.000 0.260 113 L C -0.990 175.931 176.870 0.086 0.000 1.002 113 L CA -0.623 54.276 54.840 0.098 0.000 0.818 113 L CB 2.334 44.489 42.059 0.161 0.000 1.369 113 L HN 0.157 nan 8.230 nan 0.000 0.412 114 M N 2.822 122.458 119.600 0.059 0.000 2.134 114 M HA 0.543 5.023 4.480 0.000 0.000 0.310 114 M C -1.713 174.594 176.300 0.012 0.000 0.966 114 M CA -0.347 54.978 55.300 0.042 0.000 0.922 114 M CB 1.463 34.082 32.600 0.031 0.000 1.537 114 M HN 0.174 nan 8.290 nan 0.000 0.424 115 V N 6.287 126.218 119.914 0.027 0.000 2.417 115 V HA 0.885 5.005 4.120 0.000 0.000 0.291 115 V C -0.624 175.457 176.094 -0.022 0.000 1.024 115 V CA -0.619 61.672 62.300 -0.014 0.000 0.861 115 V CB 1.427 33.296 31.823 0.077 0.000 0.985 115 V HN 0.794 nan 8.190 nan 0.000 0.436 116 V N 1.582 121.451 119.914 -0.074 0.000 3.147 116 V HA 0.994 5.114 4.120 0.000 0.000 0.306 116 V C 0.315 176.345 176.094 -0.106 0.000 1.209 116 V CA -0.476 61.789 62.300 -0.059 0.000 1.023 116 V CB 1.539 33.338 31.823 -0.041 0.000 1.059 116 V HN 0.920 nan 8.190 nan 0.000 0.435 117 G N -0.624 108.130 108.800 -0.077 0.000 2.606 117 G HA2 0.339 4.299 3.960 0.000 0.000 0.252 117 G HA3 0.339 4.299 3.960 0.000 0.000 0.252 117 G C 0.838 175.663 174.900 -0.125 0.000 1.206 117 G CA 0.374 45.412 45.100 -0.104 0.000 0.861 117 G HN 1.222 nan 8.290 nan 0.000 0.561 118 C N -0.246 118.956 119.300 -0.163 0.000 2.500 118 C HA 0.327 4.787 4.460 0.000 0.000 0.279 118 C C 1.030 175.988 174.990 -0.053 0.000 1.288 118 C CA 0.194 59.132 59.018 -0.134 0.000 1.710 118 C CB -1.301 26.366 27.740 -0.122 0.000 2.052 118 C HN 0.456 nan 8.230 nan 0.000 0.488 119 L N -0.421 120.786 121.223 -0.027 0.000 2.341 119 L HA 0.637 4.977 4.340 0.000 0.000 0.267 119 L C 0.570 177.447 176.870 0.011 0.000 1.009 119 L CA -0.097 54.738 54.840 -0.008 0.000 0.819 119 L CB 1.727 43.784 42.059 -0.003 0.000 1.323 119 L HN 0.335 nan 8.230 nan 0.000 0.425 120 G N -0.576 108.242 108.800 0.030 0.000 3.122 120 G HA2 0.308 4.268 3.960 0.000 0.000 0.180 120 G HA3 0.308 4.268 3.960 0.000 0.000 0.180 120 G C 0.713 175.657 174.900 0.074 0.000 1.279 120 G CA 0.366 45.497 45.100 0.052 0.000 0.987 120 G HN 0.615 nan 8.290 nan 0.000 0.589 121 S N -1.333 114.423 115.700 0.093 0.000 2.481 121 S HA 0.069 4.539 4.470 0.000 0.000 0.231 121 S C 1.945 176.612 174.600 0.112 0.000 0.996 121 S CA 1.201 59.464 58.200 0.105 0.000 0.942 121 S CB -0.021 63.255 63.200 0.126 0.000 0.768 121 S HN 0.889 nan 8.310 nan 0.000 0.520 122 G N 2.136 111.008 108.800 0.120 0.000 3.042 122 G HA2 0.113 4.073 3.960 0.000 0.000 0.212 122 G HA3 0.113 4.073 3.960 0.000 0.000 0.212 122 G C 0.508 175.551 174.900 0.238 0.000 1.166 122 G CA -0.716 44.478 45.100 0.156 0.000 0.767 122 G HN 0.672 nan 8.290 nan 0.000 0.546 123 R N 0.302 120.904 120.500 0.170 0.000 2.679 123 R HA 0.231 4.571 4.340 0.000 0.000 0.268 123 R C -0.462 176.009 176.300 0.284 0.000 1.044 123 R CA -0.111 56.072 56.100 0.140 0.000 1.105 123 R CB 0.304 30.640 30.300 0.059 0.000 0.989 123 R HN 0.301 nan 8.270 nan 0.000 0.447 124 W N 0.452 121.759 121.300 0.011 0.000 3.137 124 W HA 0.406 5.066 4.660 0.000 0.000 0.324 124 W C -3.028 173.495 176.519 0.007 0.000 1.253 124 W CA -3.192 54.158 57.345 0.008 0.000 1.183 124 W CB -0.738 28.725 29.460 0.005 0.000 1.424 124 W HN 0.390 nan 8.180 nan 0.000 0.566 125 P HA 0.236 nan 4.420 nan 0.000 0.261 125 P C 0.853 178.085 177.300 -0.114 0.000 1.183 125 P CA 2.530 65.651 63.100 0.034 0.000 0.761 125 P CB 0.371 32.137 31.700 0.110 0.000 0.785 126 G N 2.945 111.640 108.800 -0.176 0.000 2.491 126 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 126 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 126 G C 0.137 174.857 174.900 -0.301 0.000 1.052 126 G CA -0.631 44.330 45.100 -0.232 0.000 0.675 126 G HN 0.555 nan 8.290 nan 0.000 0.504 127 R N 0.716 120.940 120.500 -0.461 0.000 2.491 127 R HA 0.507 4.847 4.340 0.000 0.000 0.283 127 R C 0.835 177.008 176.300 -0.212 0.000 1.072 127 R CA -0.278 55.590 56.100 -0.386 0.000 1.048 127 R CB 0.746 30.726 30.300 -0.532 0.000 0.983 127 R HN 0.173 nan 8.270 nan 0.000 0.450 128 L N 2.419 123.554 121.223 -0.147 0.000 2.537 128 L HA 0.263 4.603 4.340 0.000 0.000 0.224 128 L C -0.057 176.780 176.870 -0.054 0.000 1.065 128 L CA 0.558 55.348 54.840 -0.083 0.000 0.860 128 L CB -0.385 41.634 42.059 -0.066 0.000 1.086 128 L HN 0.446 nan 8.230 nan 0.000 0.482 129 L N -1.062 120.119 121.223 -0.070 0.000 2.431 129 L HA 0.712 5.052 4.340 0.000 0.000 0.266 129 L C 0.221 177.060 176.870 -0.051 0.000 0.978 129 L CA -0.253 54.557 54.840 -0.049 0.000 0.822 129 L CB 1.831 43.866 42.059 -0.040 0.000 1.310 129 L HN 0.036 nan 8.230 nan 0.000 0.409 130 G N 0.344 109.124 108.800 -0.033 0.000 2.547 130 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 130 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 130 G C 0.782 175.681 174.900 -0.002 0.000 1.211 130 G CA 0.254 45.346 45.100 -0.013 0.000 0.950 130 G HN 0.793 nan 8.290 nan 0.000 0.504 131 S N -0.955 114.754 115.700 0.015 0.000 2.423 131 S HA -0.124 4.346 4.470 0.000 0.000 0.231 131 S C 2.087 176.699 174.600 0.020 0.000 1.014 131 S CA 1.391 59.604 58.200 0.021 0.000 0.965 131 S CB -0.172 63.046 63.200 0.029 0.000 0.785 131 S HN 0.252 nan 8.310 nan 0.000 0.495 132 V N 2.730 122.654 119.914 0.016 0.000 2.346 132 V HA -0.097 4.023 4.120 0.000 0.000 0.244 132 V C 3.126 179.224 176.094 0.007 0.000 1.037 132 V CA 1.744 64.052 62.300 0.014 0.000 1.029 132 V CB -1.090 30.741 31.823 0.014 0.000 0.663 132 V HN 0.769 nan 8.190 nan 0.000 0.454 133 S N 0.039 115.734 115.700 -0.009 0.000 2.368 133 S HA -0.254 4.216 4.470 0.000 0.000 0.225 133 S C 2.192 176.779 174.600 -0.021 0.000 1.030 133 S CA 1.878 60.061 58.200 -0.029 0.000 0.999 133 S CB -0.795 62.373 63.200 -0.053 0.000 0.844 133 S HN 0.517 nan 8.310 nan 0.000 0.459 134 S N 2.022 117.715 115.700 -0.011 0.000 2.356 134 S HA -0.011 4.459 4.470 0.000 0.000 0.223 134 S C 2.101 176.715 174.600 0.024 0.000 1.032 134 S CA 1.546 59.744 58.200 -0.004 0.000 1.005 134 S CB -1.366 61.834 63.200 0.002 0.000 0.867 134 S HN 0.728 nan 8.310 nan 0.000 0.449 135 G N 0.968 109.803 108.800 0.058 0.000 2.422 135 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 135 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 135 G C 1.365 176.361 174.900 0.160 0.000 1.140 135 G CA 0.794 45.980 45.100 0.143 0.000 0.775 135 G HN 0.467 nan 8.290 nan 0.000 0.545 136 L N 0.004 121.267 121.223 0.067 0.000 2.072 136 L HA 0.179 4.519 4.340 0.000 0.000 0.205 136 L C 2.607 179.478 176.870 0.001 0.000 1.079 136 L CA 0.782 55.648 54.840 0.043 0.000 0.752 136 L CB -0.715 41.352 42.059 0.014 0.000 0.906 136 L HN 0.064 nan 8.230 nan 0.000 0.436 137 L N -0.639 120.568 121.223 -0.027 0.000 2.127 137 L HA -0.190 4.150 4.340 0.000 0.000 0.211 137 L C 2.548 179.351 176.870 -0.112 0.000 1.089 137 L CA 1.670 56.471 54.840 -0.065 0.000 0.757 137 L CB -0.728 41.292 42.059 -0.064 0.000 0.899 137 L HN 0.286 nan 8.230 nan 0.000 0.434 138 R N -2.648 117.763 120.500 -0.148 0.000 2.237 138 R HA 0.081 4.421 4.340 0.000 0.000 0.195 138 R C 1.302 177.244 176.300 -0.595 0.000 0.956 138 R CA 0.477 56.351 56.100 -0.377 0.000 1.029 138 R CB 0.091 30.116 30.300 -0.459 0.000 0.972 138 R HN 0.462 nan 8.270 nan 0.000 0.493 139 H N -0.933 118.094 119.070 -0.071 0.000 3.255 139 H HA 0.348 4.904 4.556 0.000 0.000 0.256 139 H C 0.127 175.360 175.328 -0.157 0.000 1.049 139 H CA 0.016 56.005 56.048 -0.098 0.000 1.202 139 H CB 0.658 30.398 29.762 -0.036 0.000 1.497 139 H HN 0.078 nan 8.280 nan 0.000 0.503 140 A N 0.644 123.459 122.820 -0.009 0.000 2.520 140 A HA -0.012 4.308 4.320 0.000 0.000 0.235 140 A C -0.186 177.332 177.584 -0.109 0.000 1.065 140 A CA 0.137 52.179 52.037 0.008 0.000 0.764 140 A CB 0.052 19.064 19.000 0.020 0.000 1.002 140 A HN 0.568 nan 8.150 nan 0.000 0.502 141 H N -0.552 118.537 119.070 0.033 0.000 2.537 141 H HA 0.335 4.891 4.556 0.000 0.000 0.295 141 H C 0.212 175.555 175.328 0.024 0.000 1.054 141 H CA 0.616 56.681 56.048 0.027 0.000 1.156 141 H CB 0.037 29.817 29.762 0.028 0.000 1.468 141 H HN 0.875 nan 8.280 nan 0.000 0.551 142 C N -3.786 115.565 119.300 0.085 0.000 3.321 142 C HA 0.530 4.990 4.460 0.000 0.000 0.329 142 C C -2.906 172.101 174.990 0.029 0.000 1.394 142 C CA -2.451 56.605 59.018 0.062 0.000 1.291 142 C CB 1.785 29.570 27.740 0.074 0.000 1.606 142 C HN -0.024 nan 8.230 nan 0.000 0.463 143 P HA 0.310 nan 4.420 nan 0.000 0.267 143 P C -0.751 176.546 177.300 -0.004 0.000 1.200 143 P CA 0.116 63.219 63.100 0.006 0.000 0.772 143 P CB 0.404 32.115 31.700 0.019 0.000 0.855 144 V N 4.022 123.914 119.914 -0.036 0.000 2.448 144 V HA 0.241 4.361 4.120 0.000 0.000 0.295 144 V C 0.045 176.069 176.094 -0.115 0.000 1.025 144 V CA -0.657 61.608 62.300 -0.059 0.000 0.859 144 V CB 2.023 33.811 31.823 -0.058 0.000 0.988 144 V HN 0.204 nan 8.190 nan 0.000 0.431 145 V N 5.861 125.676 119.914 -0.165 0.000 2.370 145 V HA 0.445 4.565 4.120 0.000 0.000 0.279 145 V C -0.080 175.820 176.094 -0.322 0.000 1.029 145 V CA -0.510 61.596 62.300 -0.322 0.000 0.870 145 V CB 1.449 32.935 31.823 -0.563 0.000 0.984 145 V HN 0.564 nan 8.190 nan 0.000 0.451 146 I N 6.123 126.490 120.570 -0.337 0.000 2.312 146 I HA 0.420 4.590 4.170 0.000 0.000 0.290 146 I C -0.244 175.565 176.117 -0.513 0.000 1.008 146 I CA -0.455 60.628 61.300 -0.361 0.000 1.226 146 I CB 1.360 39.176 38.000 -0.307 0.000 1.371 146 I HN 0.419 nan 8.210 nan 0.000 0.468 147 I N 6.617 126.908 120.570 -0.465 0.000 2.392 147 I HA 0.273 4.443 4.170 0.000 0.000 0.295 147 I C 0.464 176.312 176.117 -0.449 0.000 0.985 147 I CA -0.281 60.769 61.300 -0.417 0.000 1.221 147 I CB 0.789 38.648 38.000 -0.235 0.000 1.366 147 I HN 0.351 nan 8.210 nan 0.000 0.467 148 H N 4.762 123.784 119.070 -0.079 0.000 2.479 148 H HA 0.208 4.764 4.556 0.000 0.000 0.335 148 H C 0.155 175.467 175.328 -0.027 0.000 1.142 148 H CA -0.543 55.475 56.048 -0.050 0.000 1.234 148 H CB 1.374 31.105 29.762 -0.051 0.000 1.503 148 H HN 0.608 nan 8.280 nan 0.000 0.510 149 D N 0.732 121.187 120.400 0.093 0.000 2.378 149 D HA -0.137 4.503 4.640 0.000 0.000 0.222 149 D C 0.605 176.939 176.300 0.057 0.000 0.980 149 D CA 0.770 54.803 54.000 0.056 0.000 0.907 149 D CB 0.011 40.836 40.800 0.042 0.000 0.899 149 D HN 0.586 nan 8.370 nan 0.000 0.527 150 E N 0.101 120.342 120.200 0.068 0.000 2.465 150 E HA 0.037 4.387 4.350 0.000 0.000 0.195 150 E C -0.465 176.165 176.600 0.049 0.000 1.028 150 E CA -0.396 56.030 56.400 0.043 0.000 0.899 150 E CB 0.357 30.068 29.700 0.018 0.000 1.032 150 E HN 0.223 nan 8.360 nan 0.000 0.468 151 D N 1.249 121.694 120.400 0.075 0.000 2.424 151 D HA -0.020 4.620 4.640 0.000 0.000 0.244 151 D C -0.121 176.224 176.300 0.075 0.000 1.134 151 D CA 0.303 54.350 54.000 0.079 0.000 0.881 151 D CB 1.302 42.155 40.800 0.089 0.000 1.191 151 D HN -0.123 nan 8.370 nan 0.000 0.445 152 S N 1.622 117.365 115.700 0.072 0.000 2.448 152 S HA 0.246 4.716 4.470 0.000 0.000 0.279 152 S C 0.599 175.263 174.600 0.107 0.000 1.195 152 S CA -0.596 57.648 58.200 0.073 0.000 1.051 152 S CB 0.270 63.502 63.200 0.054 0.000 0.948 152 S HN 0.247 nan 8.310 nan 0.000 0.493 153 V N 6.176 126.155 119.914 0.108 0.000 3.350 153 V HA 0.093 4.213 4.120 0.000 0.000 0.246 153 V C 1.857 178.001 176.094 0.084 0.000 1.363 153 V CA 0.132 62.514 62.300 0.137 0.000 1.162 153 V CB 0.128 32.061 31.823 0.184 0.000 0.947 153 V HN 0.740 nan 8.190 nan 0.000 0.454 154 M N 0.120 119.759 119.600 0.065 0.000 2.287 154 M HA 0.167 4.647 4.480 0.000 0.000 0.266 154 M C -1.326 175.012 176.300 0.064 0.000 1.079 154 M CA 0.607 55.935 55.300 0.047 0.000 1.146 154 M CB -1.893 30.728 32.600 0.035 0.000 1.374 154 M HN 0.191 nan 8.290 nan 0.000 0.435 155 P HA -0.048 nan 4.420 nan 0.000 0.260 155 P C -0.466 176.904 177.300 0.115 0.000 1.185 155 P CA 1.026 64.168 63.100 0.069 0.000 0.763 155 P CB 0.059 31.785 31.700 0.044 0.000 0.776 156 H N 3.186 122.253 119.070 -0.006 0.000 2.974 156 H HA 0.341 4.897 4.556 0.000 0.000 0.366 156 H C -2.411 172.911 175.328 -0.010 0.000 1.155 156 H CA -1.628 54.413 56.048 -0.012 0.000 1.186 156 H CB 1.991 31.741 29.762 -0.020 0.000 1.799 156 H HN 0.310 nan 8.280 nan 0.000 0.541 157 P HA 0.180 nan 4.420 nan 0.000 0.280 157 P C -0.832 176.239 177.300 -0.382 0.000 1.244 157 P CA -0.493 61.996 63.100 -1.018 0.000 0.784 157 P CB 1.484 32.766 31.700 -0.696 0.000 0.913 158 Q N 1.397 121.045 119.800 -0.254 0.000 2.331 158 Q HA 0.132 4.472 4.340 0.000 0.000 0.257 158 Q C 0.545 176.499 176.000 -0.077 0.000 0.957 158 Q CA -0.168 55.583 55.803 -0.088 0.000 0.923 158 Q CB 0.907 29.644 28.738 -0.001 0.000 1.212 158 Q HN 0.379 nan 8.270 nan 0.000 0.443 159 Q N 1.828 121.589 119.800 -0.066 0.000 2.319 159 Q HA 0.250 4.590 4.340 0.000 0.000 0.202 159 Q C -0.035 175.944 176.000 -0.035 0.000 0.896 159 Q CA -0.146 55.624 55.803 -0.054 0.000 0.942 159 Q CB 0.804 29.509 28.738 -0.055 0.000 1.083 159 Q HN 0.677 nan 8.270 nan 0.000 0.510 160 A N 3.375 126.180 122.820 -0.026 0.000 2.531 160 A HA 0.177 4.497 4.320 0.000 0.000 0.236 160 A C -2.075 175.494 177.584 -0.025 0.000 1.062 160 A CA -0.879 51.146 52.037 -0.020 0.000 0.760 160 A CB -0.184 18.810 19.000 -0.010 0.000 0.995 160 A HN 0.013 nan 8.150 nan 0.000 0.501 161 P HA 0.248 nan 4.420 nan 0.000 0.274 161 P C -0.628 176.638 177.300 -0.057 0.000 1.256 161 P CA -0.274 62.794 63.100 -0.053 0.000 0.795 161 P CB 0.585 32.250 31.700 -0.058 0.000 1.038 162 V N 1.852 121.711 119.914 -0.092 0.000 2.406 162 V HA 0.139 4.259 4.120 0.000 0.000 0.272 162 V C 0.537 176.558 176.094 -0.122 0.000 1.043 162 V CA -0.454 61.786 62.300 -0.100 0.000 0.915 162 V CB 0.654 32.394 31.823 -0.139 0.000 0.988 162 V HN 0.374 nan 8.190 nan 0.000 0.466 163 L N 6.915 128.086 121.223 -0.086 0.000 2.289 163 L HA 0.739 5.079 4.340 0.000 0.000 0.285 163 L C -0.441 176.376 176.870 -0.088 0.000 1.049 163 L CA 0.216 55.008 54.840 -0.081 0.000 0.804 163 L CB 1.586 43.613 42.059 -0.053 0.000 1.195 163 L HN 0.480 nan 8.230 nan 0.000 0.428 164 V N 4.945 124.802 119.914 -0.094 0.000 2.638 164 V HA 0.831 4.951 4.120 0.000 0.000 0.306 164 V C 0.058 176.127 176.094 -0.041 0.000 1.052 164 V CA -0.087 62.163 62.300 -0.083 0.000 0.885 164 V CB 1.849 33.595 31.823 -0.128 0.000 0.999 164 V HN 0.925 nan 8.190 nan 0.000 0.424 165 G N 5.462 114.246 108.800 -0.027 0.000 2.320 165 G HA2 0.562 4.522 3.960 0.000 0.000 0.300 165 G HA3 0.562 4.522 3.960 0.000 0.000 0.300 165 G C -0.901 174.016 174.900 0.028 0.000 1.126 165 G CA -0.295 44.806 45.100 0.002 0.000 0.896 165 G HN 0.880 nan 8.290 nan 0.000 0.436 166 V N 2.867 122.830 119.914 0.083 0.000 2.513 166 V HA 0.418 4.538 4.120 0.000 0.000 0.299 166 V C -0.001 176.231 176.094 0.229 0.000 1.035 166 V CA -0.563 61.809 62.300 0.121 0.000 0.889 166 V CB 1.945 33.839 31.823 0.119 0.000 0.988 166 V HN 0.884 nan 8.190 nan 0.000 0.440 167 D N 1.560 122.071 120.400 0.184 0.000 2.525 167 D HA 0.240 4.880 4.640 0.000 0.000 0.231 167 D C 1.141 177.540 176.300 0.165 0.000 1.216 167 D CA 0.664 54.808 54.000 0.240 0.000 0.813 167 D CB 0.934 41.801 40.800 0.111 0.000 1.108 167 D HN 0.944 nan 8.370 nan 0.000 0.524 168 G N 0.801 109.669 108.800 0.113 0.000 2.258 168 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 168 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 168 G C 0.536 175.478 174.900 0.070 0.000 1.006 168 G CA 0.398 45.546 45.100 0.081 0.000 0.620 168 G HN 0.928 nan 8.290 nan 0.000 0.511 169 S N 0.667 116.404 115.700 0.062 0.000 2.589 169 S HA 0.510 4.980 4.470 0.000 0.000 0.265 169 S C 1.848 176.478 174.600 0.050 0.000 1.342 169 S CA 0.975 59.202 58.200 0.045 0.000 1.005 169 S CB 1.478 64.694 63.200 0.026 0.000 0.909 169 S HN 1.740 nan 8.310 nan 0.000 0.555 170 S N 1.085 116.809 115.700 0.041 0.000 2.402 170 S HA -0.049 4.421 4.470 0.000 0.000 0.229 170 S C 1.934 176.562 174.600 0.046 0.000 1.021 170 S CA 0.647 58.876 58.200 0.049 0.000 0.974 170 S CB -1.154 62.070 63.200 0.039 0.000 0.800 170 S HN 1.109 nan 8.310 nan 0.000 0.484 171 A N 1.246 124.082 122.820 0.027 0.000 1.969 171 A HA 0.069 4.389 4.320 0.000 0.000 0.218 171 A C 2.411 180.007 177.584 0.021 0.000 1.169 171 A CA 1.599 53.645 52.037 0.015 0.000 0.635 171 A CB -1.245 17.750 19.000 -0.008 0.000 0.810 171 A HN 0.585 nan 8.150 nan 0.000 0.445 172 S N -0.670 115.047 115.700 0.028 0.000 2.402 172 S HA -0.165 4.305 4.470 0.000 0.000 0.229 172 S C 1.980 176.608 174.600 0.047 0.000 1.021 172 S CA 1.645 59.864 58.200 0.032 0.000 0.974 172 S CB -0.253 62.975 63.200 0.048 0.000 0.800 172 S HN 0.619 nan 8.310 nan 0.000 0.484 173 E N 1.220 121.468 120.200 0.080 0.000 2.110 173 E HA -0.056 4.294 4.350 0.000 0.000 0.193 173 E C 1.935 178.606 176.600 0.118 0.000 0.988 173 E CA 1.068 57.549 56.400 0.135 0.000 0.804 173 E CB -0.505 29.295 29.700 0.167 0.000 0.745 173 E HN 0.518 nan 8.360 nan 0.000 0.458 174 L N -0.346 120.927 121.223 0.083 0.000 2.017 174 L HA -0.151 4.189 4.340 0.000 0.000 0.208 174 L C 2.293 179.172 176.870 0.016 0.000 1.073 174 L CA 1.398 56.278 54.840 0.067 0.000 0.745 174 L CB -0.587 41.503 42.059 0.051 0.000 0.894 174 L HN 0.314 nan 8.230 nan 0.000 0.432 175 A N -0.595 122.222 122.820 -0.004 0.000 1.892 175 A HA -0.263 4.057 4.320 0.000 0.000 0.218 175 A C 2.206 179.738 177.584 -0.087 0.000 1.188 175 A CA 2.568 54.583 52.037 -0.036 0.000 0.631 175 A CB -1.111 17.871 19.000 -0.031 0.000 0.822 175 A HN 0.481 nan 8.150 nan 0.000 0.447 176 T N 0.334 114.818 114.554 -0.116 0.000 2.684 176 T HA -0.085 4.265 4.350 0.000 0.000 0.267 176 T C 2.220 176.654 174.700 -0.445 0.000 1.036 176 T CA 1.838 63.782 62.100 -0.260 0.000 1.148 176 T CB -0.587 68.088 68.868 -0.322 0.000 0.863 176 T HN 0.661 nan 8.240 nan 0.000 0.436 177 A N 2.089 124.671 122.820 -0.396 0.000 1.873 177 A HA -0.120 4.200 4.320 0.000 0.000 0.218 177 A C 2.327 179.850 177.584 -0.101 0.000 1.193 177 A CA 1.937 53.802 52.037 -0.287 0.000 0.629 177 A CB -0.870 18.213 19.000 0.139 0.000 0.826 177 A HN 0.708 nan 8.150 nan 0.000 0.447 178 I N -2.432 118.107 120.570 -0.051 0.000 2.439 178 I HA -0.017 4.153 4.170 0.000 0.000 0.251 178 I C 2.561 178.635 176.117 -0.072 0.000 1.139 178 I CA 1.164 62.453 61.300 -0.018 0.000 1.438 178 I CB -0.937 37.072 38.000 0.015 0.000 1.085 178 I HN 0.225 nan 8.210 nan 0.000 0.427 179 A N 1.863 124.604 122.820 -0.132 0.000 1.883 179 A HA -0.182 4.138 4.320 0.000 0.000 0.217 179 A C 2.088 179.480 177.584 -0.320 0.000 1.186 179 A CA 1.733 53.644 52.037 -0.210 0.000 0.624 179 A CB -1.126 17.719 19.000 -0.259 0.000 0.822 179 A HN 0.426 nan 8.150 nan 0.000 0.444 180 F N -0.102 119.599 119.950 -0.414 0.000 2.146 180 F HA -0.106 4.421 4.527 0.000 0.000 0.298 180 F C 2.171 177.565 175.800 -0.678 0.000 1.096 180 F CA 1.695 59.333 58.000 -0.604 0.000 1.275 180 F CB -0.339 38.196 39.000 -0.774 0.000 1.008 180 F HN 0.332 nan 8.300 nan 0.000 0.480 181 D N 0.172 120.436 120.400 -0.226 0.000 2.104 181 D HA -0.229 4.411 4.640 0.000 0.000 0.194 181 D C 2.071 178.336 176.300 -0.058 0.000 0.994 181 D CA 1.494 55.456 54.000 -0.062 0.000 0.830 181 D CB -0.110 40.737 40.800 0.080 0.000 0.959 181 D HN 0.142 nan 8.370 nan 0.000 0.452 182 E N -0.243 119.918 120.200 -0.065 0.000 2.051 182 E HA -0.045 4.305 4.350 0.000 0.000 0.192 182 E C 1.912 178.471 176.600 -0.069 0.000 0.991 182 E CA 1.475 57.853 56.400 -0.037 0.000 0.799 182 E CB -0.583 29.117 29.700 -0.001 0.000 0.748 182 E HN 0.307 nan 8.360 nan 0.000 0.449 183 A N -0.151 122.584 122.820 -0.143 0.000 1.898 183 A HA -0.169 4.151 4.320 0.000 0.000 0.216 183 A C 2.389 179.919 177.584 -0.090 0.000 1.181 183 A CA 1.932 53.881 52.037 -0.146 0.000 0.620 183 A CB -1.007 17.837 19.000 -0.260 0.000 0.819 183 A HN 0.321 nan 8.150 nan 0.000 0.442 184 S N -0.353 115.287 115.700 -0.099 0.000 2.353 184 S HA -0.216 4.254 4.470 0.000 0.000 0.222 184 S C 2.190 176.821 174.600 0.051 0.000 1.035 184 S CA 1.639 59.853 58.200 0.022 0.000 1.025 184 S CB -0.344 62.919 63.200 0.104 0.000 0.902 184 S HN 0.624 nan 8.310 nan 0.000 0.440 185 R N 0.180 120.701 120.500 0.034 0.000 2.120 185 R HA 0.092 4.432 4.340 0.000 0.000 0.234 185 R C 2.424 178.732 176.300 0.014 0.000 1.123 185 R CA 1.254 57.373 56.100 0.032 0.000 0.975 185 R CB -0.198 30.113 30.300 0.018 0.000 0.866 185 R HN 0.379 nan 8.270 nan 0.000 0.446 186 R N 0.412 120.911 120.500 -0.000 0.000 2.310 186 R HA 0.092 4.432 4.340 0.000 0.000 0.202 186 R C 0.110 176.416 176.300 0.010 0.000 0.933 186 R CA -0.060 56.042 56.100 0.004 0.000 1.054 186 R CB 0.027 30.322 30.300 -0.009 0.000 0.985 186 R HN 0.204 nan 8.270 nan 0.000 0.489 187 N N 0.630 119.338 118.700 0.013 0.000 2.727 187 N HA -0.139 4.601 4.740 0.000 0.000 0.249 187 N C -0.569 174.939 175.510 -0.004 0.000 1.048 187 N CA 1.242 54.301 53.050 0.014 0.000 0.714 187 N CB -0.901 37.597 38.487 0.020 0.000 0.959 187 N HN 0.160 nan 8.380 nan 0.000 0.544 188 V N -3.914 115.988 119.914 -0.019 0.000 3.164 188 V HA 0.679 4.799 4.120 0.000 0.000 0.313 188 V C 0.379 176.444 176.094 -0.048 0.000 1.188 188 V CA -0.951 61.330 62.300 -0.033 0.000 1.058 188 V CB 2.201 34.001 31.823 -0.039 0.000 1.110 188 V HN -0.142 nan 8.190 nan 0.000 0.453 189 D N 0.291 120.659 120.400 -0.055 0.000 2.432 189 D HA 0.642 5.282 4.640 0.000 0.000 0.258 189 D C -0.808 175.415 176.300 -0.128 0.000 1.146 189 D CA -0.112 53.846 54.000 -0.070 0.000 1.015 189 D CB 2.132 42.906 40.800 -0.043 0.000 1.107 189 D HN 0.724 nan 8.370 nan 0.000 0.529 190 L N 0.196 121.319 121.223 -0.167 0.000 2.385 190 L HA 0.440 4.780 4.340 0.000 0.000 0.273 190 L C -1.499 175.267 176.870 -0.173 0.000 0.990 190 L CA -0.664 54.020 54.840 -0.260 0.000 0.821 190 L CB 1.808 43.538 42.059 -0.548 0.000 1.279 190 L HN 0.025 nan 8.230 nan 0.000 0.412 191 V N 4.619 124.446 119.914 -0.145 0.000 2.334 191 V HA 0.615 4.735 4.120 0.000 0.000 0.281 191 V C 0.254 176.299 176.094 -0.082 0.000 1.016 191 V CA -0.438 61.811 62.300 -0.084 0.000 0.832 191 V CB 1.295 33.086 31.823 -0.053 0.000 0.999 191 V HN 0.835 nan 8.190 nan 0.000 0.439 192 A N 6.235 129.028 122.820 -0.045 0.000 2.252 192 A HA 0.776 5.096 4.320 0.000 0.000 0.309 192 A C -0.697 176.911 177.584 0.040 0.000 1.285 192 A CA -0.332 51.699 52.037 -0.009 0.000 0.900 192 A CB 0.555 19.573 19.000 0.030 0.000 1.157 192 A HN 0.905 nan 8.150 nan 0.000 0.536 193 L N 3.875 125.125 121.223 0.044 0.000 2.322 193 L HA 0.546 4.886 4.340 0.000 0.000 0.281 193 L C -0.525 176.426 176.870 0.136 0.000 1.014 193 L CA -0.511 54.374 54.840 0.076 0.000 0.815 193 L CB 1.267 43.347 42.059 0.034 0.000 1.247 193 L HN 0.841 nan 8.230 nan 0.000 0.421 194 H N 4.672 123.784 119.070 0.070 0.000 2.589 194 H HA 0.601 5.157 4.556 0.000 0.000 0.351 194 H C -1.454 173.949 175.328 0.124 0.000 1.074 194 H CA -0.652 55.450 56.048 0.090 0.000 1.203 194 H CB 2.062 31.891 29.762 0.112 0.000 1.558 194 H HN 0.822 nan 8.280 nan 0.000 0.522 195 A N 4.336 126.872 122.820 -0.474 0.000 2.274 195 A HA 0.086 4.406 4.320 0.000 0.000 0.309 195 A C 0.574 177.843 177.584 -0.525 0.000 1.226 195 A CA -0.748 51.094 52.037 -0.324 0.000 0.853 195 A CB 0.063 18.931 19.000 -0.221 0.000 1.146 195 A HN 0.967 nan 8.150 nan 0.000 0.518 196 W N 3.451 124.641 121.300 -0.183 0.000 2.338 196 W HA -0.062 4.598 4.660 -0.000 0.000 0.304 196 W C 0.878 177.399 176.519 0.004 0.000 1.212 196 W CA 1.884 59.283 57.345 0.090 0.000 1.264 196 W CB 0.117 29.779 29.460 0.335 0.000 1.142 196 W HN 0.581 nan 8.180 nan 0.000 0.512 197 S N 0.393 115.903 115.700 -0.316 0.000 2.473 197 S HA 0.206 4.676 4.470 0.000 0.000 0.307 197 S C 0.471 174.876 174.600 -0.324 0.000 1.094 197 S CA -0.573 57.314 58.200 -0.521 0.000 1.070 197 S CB 1.118 63.903 63.200 -0.692 0.000 1.019 197 S HN 0.088 nan 8.310 nan 0.000 0.480 198 D N 2.017 122.258 120.400 -0.266 0.000 2.183 198 D HA 0.007 4.647 4.640 0.000 0.000 0.203 198 D C 1.127 177.318 176.300 -0.182 0.000 0.969 198 D CA 1.170 55.058 54.000 -0.186 0.000 0.842 198 D CB -0.166 40.557 40.800 -0.128 0.000 0.957 198 D HN 0.493 nan 8.370 nan 0.000 0.484 199 V N -1.297 118.485 119.914 -0.219 0.000 2.834 199 V HA 0.313 4.433 4.120 0.000 0.000 0.313 199 V C 0.313 176.202 176.094 -0.340 0.000 1.060 199 V CA -1.158 61.014 62.300 -0.212 0.000 0.989 199 V CB 1.968 33.713 31.823 -0.130 0.000 1.041 199 V HN -0.160 nan 8.190 nan 0.000 0.459 200 D N 0.915 121.138 120.400 -0.295 0.000 2.443 200 D HA 0.151 4.791 4.640 0.000 0.000 0.239 200 D C 0.245 176.149 176.300 -0.660 0.000 1.136 200 D CA 0.390 54.176 54.000 -0.357 0.000 0.879 200 D CB 1.899 42.565 40.800 -0.223 0.000 1.195 200 D HN 0.455 nan 8.370 nan 0.000 0.443 201 V N 2.488 121.999 119.914 -0.672 0.000 3.411 201 V HA -0.116 4.004 4.120 0.000 0.000 0.287 201 V C 2.127 177.920 176.094 -0.503 0.000 1.543 201 V CA 0.720 62.426 62.300 -0.991 0.000 1.028 201 V CB 0.299 31.696 31.823 -0.709 0.000 0.840 201 V HN 0.716 nan 8.190 nan 0.000 0.435 202 S N 0.948 116.464 115.700 -0.307 0.000 2.392 202 S HA -0.254 4.216 4.470 0.000 0.000 0.232 202 S C 1.184 175.762 174.600 -0.037 0.000 1.041 202 S CA 1.943 60.055 58.200 -0.147 0.000 1.026 202 S CB -0.262 62.867 63.200 -0.119 0.000 0.845 202 S HN 0.738 nan 8.310 nan 0.000 0.465 203 E N -0.285 119.927 120.200 0.019 0.000 2.496 203 E HA 0.156 4.506 4.350 0.000 0.000 0.202 203 E C -1.239 175.578 176.600 0.361 0.000 1.021 203 E CA -0.511 55.981 56.400 0.153 0.000 1.015 203 E CB 0.231 30.011 29.700 0.133 0.000 1.102 203 E HN 0.530 nan 8.360 nan 0.000 0.452 204 W N 3.156 124.470 121.300 0.024 0.000 2.335 204 W HA 0.282 4.942 4.660 0.000 0.000 0.307 204 W C -2.029 174.520 176.519 0.051 0.000 1.117 204 W CA -3.108 54.263 57.345 0.042 0.000 1.228 204 W CB 0.303 29.803 29.460 0.066 0.000 1.240 204 W HN -0.024 nan 8.180 nan 0.000 0.468 205 P HA 0.315 nan 4.420 nan 0.000 0.278 205 P C 0.350 177.724 177.300 0.123 0.000 1.238 205 P CA -0.123 63.052 63.100 0.125 0.000 0.794 205 P CB 1.165 32.904 31.700 0.064 0.000 0.955 206 G N 2.558 111.424 108.800 0.109 0.000 2.370 206 G HA2 -0.217 3.743 3.960 0.000 0.000 0.295 206 G HA3 -0.217 3.743 3.960 0.000 0.000 0.295 206 G C 0.474 175.455 174.900 0.136 0.000 1.045 206 G CA 0.391 45.550 45.100 0.099 0.000 1.199 206 G HN 0.652 nan 8.290 nan 0.000 0.513 207 I N -3.041 117.625 120.570 0.160 0.000 2.900 207 I HA 0.431 4.601 4.170 0.000 0.000 0.251 207 I C 0.959 177.147 176.117 0.118 0.000 1.102 207 I CA 0.702 62.117 61.300 0.191 0.000 1.457 207 I CB 0.117 38.267 38.000 0.250 0.000 1.285 207 I HN 0.317 nan 8.210 nan 0.000 0.459 208 D N 0.795 121.260 120.400 0.109 0.000 3.585 208 D HA -0.223 4.417 4.640 0.000 0.000 0.251 208 D C 0.228 176.566 176.300 0.064 0.000 1.065 208 D CA 0.411 54.451 54.000 0.067 0.000 1.048 208 D CB -1.211 39.603 40.800 0.022 0.000 0.952 208 D HN 0.752 nan 8.370 nan 0.000 0.421 209 W N 2.454 123.695 121.300 -0.100 0.000 2.378 209 W HA -0.035 4.625 4.660 0.000 0.000 0.313 209 W C -1.180 175.249 176.519 -0.149 0.000 1.197 209 W CA 1.484 58.736 57.345 -0.156 0.000 1.304 209 W CB -0.970 28.432 29.460 -0.096 0.000 1.148 209 W HN 0.344 nan 8.180 nan 0.000 0.494 210 P HA -0.221 nan 4.420 nan 0.000 0.217 210 P C 1.551 178.617 177.300 -0.391 0.000 1.151 210 P CA 3.324 66.186 63.100 -0.398 0.000 0.849 210 P CB -0.518 31.083 31.700 -0.165 0.000 0.787 211 A N -1.293 121.364 122.820 -0.272 0.000 1.897 211 A HA -0.118 4.202 4.320 0.000 0.000 0.215 211 A C 2.175 179.576 177.584 -0.304 0.000 1.181 211 A CA 2.105 54.006 52.037 -0.227 0.000 0.620 211 A CB -1.693 17.227 19.000 -0.132 0.000 0.821 211 A HN 0.167 nan 8.150 nan 0.000 0.443 212 T N -0.445 113.869 114.554 -0.400 0.000 2.821 212 T HA -0.154 4.196 4.350 0.000 0.000 0.267 212 T C 2.050 176.337 174.700 -0.688 0.000 1.046 212 T CA 1.449 63.242 62.100 -0.511 0.000 1.139 212 T CB -0.221 68.256 68.868 -0.652 0.000 0.871 212 T HN 0.629 nan 8.240 nan 0.000 0.454 213 Q N 0.953 120.098 119.800 -1.092 0.000 2.050 213 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 213 Q C 2.442 178.133 176.000 -0.515 0.000 0.980 213 Q CA 1.645 56.772 55.803 -1.126 0.000 0.840 213 Q CB -0.182 27.606 28.738 -1.584 0.000 0.898 213 Q HN 0.418 nan 8.270 nan 0.000 0.424 214 S N 0.521 115.971 115.700 -0.417 0.000 2.370 214 S HA -0.211 4.259 4.470 0.000 0.000 0.226 214 S C 1.747 176.245 174.600 -0.171 0.000 1.033 214 S CA 1.580 59.637 58.200 -0.239 0.000 1.011 214 S CB -0.294 62.788 63.200 -0.196 0.000 0.852 214 S HN 0.365 nan 8.310 nan 0.000 0.457 215 M N 1.909 121.401 119.600 -0.180 0.000 2.132 215 M HA 0.051 4.531 4.480 0.000 0.000 0.263 215 M C 2.013 178.269 176.300 -0.074 0.000 1.065 215 M CA 1.364 56.600 55.300 -0.107 0.000 1.122 215 M CB -0.802 31.741 32.600 -0.095 0.000 1.365 215 M HN 0.268 nan 8.290 nan 0.000 0.411 216 A N -0.433 122.328 122.820 -0.097 0.000 1.898 216 A HA -0.180 4.140 4.320 0.000 0.000 0.216 216 A C 2.017 179.595 177.584 -0.011 0.000 1.181 216 A CA 1.905 53.938 52.037 -0.007 0.000 0.620 216 A CB -0.868 18.173 19.000 0.068 0.000 0.819 216 A HN 0.642 nan 8.150 nan 0.000 0.442 217 E N -0.714 119.462 120.200 -0.040 0.000 2.118 217 E HA -0.269 4.081 4.350 0.000 0.000 0.195 217 E C 2.223 178.815 176.600 -0.013 0.000 0.992 217 E CA 1.348 57.737 56.400 -0.018 0.000 0.804 217 E CB -0.169 29.506 29.700 -0.041 0.000 0.741 217 E HN 0.819 nan 8.360 nan 0.000 0.458 218 Q N 0.776 120.559 119.800 -0.028 0.000 2.079 218 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 218 Q C 2.221 178.218 176.000 -0.006 0.000 0.974 218 Q CA 1.347 57.139 55.803 -0.017 0.000 0.840 218 Q CB 0.197 28.919 28.738 -0.026 0.000 0.898 218 Q HN 0.137 nan 8.270 nan 0.000 0.430 219 V N 1.214 121.122 119.914 -0.010 0.000 2.427 219 V HA -0.262 3.858 4.120 0.000 0.000 0.248 219 V C 2.335 178.423 176.094 -0.010 0.000 1.051 219 V CA 1.429 63.724 62.300 -0.008 0.000 1.048 219 V CB -0.597 31.219 31.823 -0.011 0.000 0.666 219 V HN 0.460 nan 8.190 nan 0.000 0.456 220 L N 0.200 121.412 121.223 -0.018 0.000 2.017 220 L HA -0.161 4.179 4.340 0.000 0.000 0.208 220 L C 2.611 179.508 176.870 0.044 0.000 1.073 220 L CA 1.894 56.734 54.840 -0.001 0.000 0.745 220 L CB -0.558 41.509 42.059 0.012 0.000 0.894 220 L HN 0.382 nan 8.230 nan 0.000 0.432 221 A N -0.774 122.070 122.820 0.040 0.000 2.019 221 A HA -0.272 4.048 4.320 0.000 0.000 0.219 221 A C 2.143 179.760 177.584 0.055 0.000 1.164 221 A CA 1.824 53.893 52.037 0.054 0.000 0.644 221 A CB -0.447 18.575 19.000 0.037 0.000 0.805 221 A HN 0.586 nan 8.150 nan 0.000 0.449 222 E N -0.409 119.814 120.200 0.038 0.000 2.112 222 E HA -0.121 4.229 4.350 0.000 0.000 0.190 222 E C 2.251 178.877 176.600 0.044 0.000 0.979 222 E CA 0.559 56.977 56.400 0.031 0.000 0.814 222 E CB -0.039 29.671 29.700 0.017 0.000 0.762 222 E HN 0.576 nan 8.360 nan 0.000 0.460 223 R N 0.154 120.692 120.500 0.063 0.000 2.073 223 R HA -0.045 4.295 4.340 0.000 0.000 0.229 223 R C 2.526 178.932 176.300 0.176 0.000 1.120 223 R CA 0.857 57.016 56.100 0.098 0.000 0.967 223 R CB -0.240 30.122 30.300 0.103 0.000 0.862 223 R HN 0.272 nan 8.270 nan 0.000 0.436 224 L N 1.013 122.353 121.223 0.194 0.000 2.141 224 L HA 0.011 4.351 4.340 0.000 0.000 0.209 224 L C 1.184 178.178 176.870 0.206 0.000 1.094 224 L CA 0.082 55.091 54.840 0.282 0.000 0.763 224 L CB -0.526 41.688 42.059 0.258 0.000 0.908 224 L HN 0.093 nan 8.230 nan 0.000 0.437 225 A N 0.120 123.008 122.820 0.114 0.000 2.548 225 A HA 0.364 4.684 4.320 0.000 0.000 0.247 225 A C 1.224 178.799 177.584 -0.014 0.000 1.067 225 A CA 0.864 52.933 52.037 0.053 0.000 0.757 225 A CB -0.175 18.844 19.000 0.031 0.000 0.996 225 A HN 0.571 nan 8.150 nan 0.000 0.504 226 G N 1.542 110.304 108.800 -0.063 0.000 2.561 226 G HA2 -0.290 3.670 3.960 0.000 0.000 0.203 226 G HA3 -0.290 3.670 3.960 0.000 0.000 0.203 226 G C 0.893 175.620 174.900 -0.289 0.000 1.101 226 G CA 0.483 45.462 45.100 -0.202 0.000 0.711 226 G HN 0.682 nan 8.290 nan 0.000 0.511 227 W N 1.043 122.221 121.300 -0.204 0.000 2.407 227 W HA 0.230 4.890 4.660 0.000 0.000 0.305 227 W C 2.842 179.186 176.519 -0.292 0.000 1.196 227 W CA 1.548 58.641 57.345 -0.421 0.000 1.311 227 W CB -0.246 28.653 29.460 -0.935 0.000 1.135 227 W HN 0.425 nan 8.180 nan 0.000 0.514 228 Q N 1.196 121.053 119.800 0.095 0.000 2.096 228 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 228 Q C 1.739 177.799 176.000 0.100 0.000 0.982 228 Q CA 2.108 58.013 55.803 0.170 0.000 0.850 228 Q CB -0.380 28.455 28.738 0.163 0.000 0.901 228 Q HN 0.337 nan 8.270 nan 0.000 0.422 229 E N -0.567 119.643 120.200 0.017 0.000 2.110 229 E HA -0.189 4.162 4.350 0.000 0.000 0.193 229 E C 2.012 178.570 176.600 -0.070 0.000 0.988 229 E CA 0.901 57.284 56.400 -0.029 0.000 0.804 229 E CB -0.108 29.550 29.700 -0.070 0.000 0.745 229 E HN 0.277 nan 8.360 nan 0.000 0.458 230 R N -0.250 120.179 120.500 -0.118 0.000 2.153 230 R HA -0.044 4.296 4.340 0.000 0.000 0.218 230 R C 0.033 176.110 176.300 -0.371 0.000 1.072 230 R CA 0.735 56.672 56.100 -0.272 0.000 0.990 230 R CB 0.352 30.435 30.300 -0.361 0.000 0.889 230 R HN 0.095 nan 8.270 nan 0.000 0.452 231 Y N 0.302 120.645 120.300 0.072 0.000 2.748 231 Y HA 0.316 4.866 4.550 0.000 0.000 0.359 231 Y C -1.819 174.165 175.900 0.140 0.000 1.030 231 Y CA -2.515 55.673 58.100 0.146 0.000 1.169 231 Y CB 1.714 40.346 38.460 0.288 0.000 1.127 231 Y HN 0.082 nan 8.280 nan 0.000 0.644 232 P HA -0.141 nan 4.420 nan 0.000 0.220 232 P C 0.688 178.075 177.300 0.145 0.000 1.148 232 P CA 1.419 64.599 63.100 0.133 0.000 0.803 232 P CB 0.608 32.351 31.700 0.072 0.000 0.782 233 N N -0.311 118.489 118.700 0.167 0.000 2.412 233 N HA 0.007 4.747 4.740 0.000 0.000 0.184 233 N C 0.344 175.934 175.510 0.133 0.000 1.101 233 N CA 0.192 53.321 53.050 0.132 0.000 0.881 233 N CB 0.426 38.982 38.487 0.116 0.000 0.969 233 N HN 0.089 nan 8.380 nan 0.000 0.459 234 V N 1.310 121.338 119.914 0.189 0.000 2.364 234 V HA 0.575 4.695 4.120 0.000 0.000 0.272 234 V C -0.230 175.943 176.094 0.131 0.000 1.036 234 V CA -0.869 61.513 62.300 0.136 0.000 0.880 234 V CB 0.490 32.384 31.823 0.119 0.000 0.991 234 V HN 0.148 nan 8.190 nan 0.000 0.460 235 A N 8.307 131.167 122.820 0.067 0.000 2.395 235 A HA 0.545 4.865 4.320 0.000 0.000 0.286 235 A C 0.089 177.696 177.584 0.038 0.000 1.193 235 A CA -0.290 51.783 52.037 0.060 0.000 0.852 235 A CB -0.319 18.702 19.000 0.035 0.000 1.118 235 A HN 0.890 nan 8.150 nan 0.000 0.524 236 I N 1.996 122.614 120.570 0.079 0.000 2.519 236 I HA 0.246 4.416 4.170 0.000 0.000 0.287 236 I C 0.455 176.595 176.117 0.038 0.000 1.047 236 I CA 0.255 61.591 61.300 0.061 0.000 1.381 236 I CB 1.412 39.509 38.000 0.162 0.000 1.417 236 I HN 0.485 nan 8.210 nan 0.000 0.540 237 T N 5.908 120.469 114.554 0.012 0.000 2.881 237 T HA 0.404 4.754 4.350 0.000 0.000 0.291 237 T C -0.408 174.307 174.700 0.024 0.000 0.990 237 T CA -0.720 61.390 62.100 0.016 0.000 0.976 237 T CB 0.845 69.713 68.868 0.001 0.000 0.970 237 T HN 0.450 nan 8.240 nan 0.000 0.438 238 R N 2.057 122.581 120.500 0.041 0.000 2.265 238 R HA 0.694 5.034 4.340 0.000 0.000 0.319 238 R C -0.953 175.380 176.300 0.056 0.000 1.006 238 R CA -0.734 55.398 56.100 0.054 0.000 0.880 238 R CB 1.398 31.734 30.300 0.061 0.000 1.077 238 R HN 0.305 nan 8.270 nan 0.000 0.454 239 V N 3.983 123.939 119.914 0.071 0.000 2.483 239 V HA 0.301 4.421 4.120 0.000 0.000 0.297 239 V C -0.415 175.759 176.094 0.133 0.000 1.027 239 V CA -0.851 61.499 62.300 0.084 0.000 0.855 239 V CB 2.002 33.863 31.823 0.063 0.000 0.995 239 V HN 0.460 nan 8.190 nan 0.000 0.424 240 V N 6.001 126.013 119.914 0.164 0.000 2.384 240 V HA 0.591 4.711 4.120 0.000 0.000 0.287 240 V C 0.015 176.314 176.094 0.341 0.000 1.020 240 V CA -0.469 61.988 62.300 0.261 0.000 0.850 240 V CB 1.873 33.846 31.823 0.251 0.000 0.987 240 V HN 0.751 nan 8.190 nan 0.000 0.436 241 V N 2.984 123.076 119.914 0.298 0.000 3.096 241 V HA 0.621 4.741 4.120 0.000 0.000 0.319 241 V C 1.080 177.244 176.094 0.118 0.000 1.103 241 V CA -0.747 61.682 62.300 0.215 0.000 1.016 241 V CB 1.721 33.573 31.823 0.050 0.000 1.090 241 V HN 0.679 nan 8.190 nan 0.000 0.449 242 R N 0.767 121.075 120.500 -0.320 0.000 2.061 242 R HA 0.010 4.350 4.340 0.000 0.000 0.230 242 R C 0.516 176.693 176.300 -0.204 0.000 1.140 242 R CA 2.326 58.018 56.100 -0.680 0.000 0.940 242 R CB 0.013 29.757 30.300 -0.927 0.000 0.839 242 R HN 1.084 nan 8.270 nan 0.000 0.429 243 D N -2.943 117.326 120.400 -0.219 0.000 3.057 243 D HA 0.042 4.682 4.640 0.000 0.000 0.328 243 D C -1.052 175.145 176.300 -0.172 0.000 1.317 243 D CA -0.684 53.193 54.000 -0.204 0.000 0.973 243 D CB -0.065 40.573 40.800 -0.270 0.000 1.424 243 D HN 0.137 nan 8.370 nan 0.000 0.569 244 Q N -0.087 119.611 119.800 -0.170 0.000 2.454 244 Q HA -0.115 4.225 4.340 0.000 0.000 0.341 244 Q C -1.762 174.172 176.000 -0.111 0.000 1.437 244 Q CA 0.464 56.187 55.803 -0.134 0.000 0.935 244 Q CB -1.077 27.586 28.738 -0.125 0.000 1.164 244 Q HN 0.444 nan 8.270 nan 0.000 0.373 245 P HA -0.188 nan 4.420 nan 0.000 0.217 245 P C 1.117 178.372 177.300 -0.075 0.000 1.151 245 P CA 1.767 64.809 63.100 -0.096 0.000 0.828 245 P CB 0.095 31.730 31.700 -0.108 0.000 0.788 246 A N 0.706 123.481 122.820 -0.075 0.000 1.858 246 A HA -0.180 4.140 4.320 0.000 0.000 0.216 246 A C 2.549 180.095 177.584 -0.062 0.000 1.190 246 A CA 1.738 53.736 52.037 -0.065 0.000 0.617 246 A CB -1.359 17.603 19.000 -0.064 0.000 0.827 246 A HN 0.043 nan 8.150 nan 0.000 0.443 247 R N -1.059 119.401 120.500 -0.067 0.000 2.115 247 R HA -0.118 4.222 4.340 0.000 0.000 0.230 247 R C 2.333 178.598 176.300 -0.058 0.000 1.111 247 R CA 1.283 57.346 56.100 -0.063 0.000 0.976 247 R CB -0.155 30.105 30.300 -0.067 0.000 0.870 247 R HN 0.526 nan 8.270 nan 0.000 0.445 248 Q N 0.388 120.152 119.800 -0.059 0.000 2.046 248 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 248 Q C 2.245 178.220 176.000 -0.041 0.000 0.975 248 Q CA 1.291 57.066 55.803 -0.048 0.000 0.836 248 Q CB -0.126 28.584 28.738 -0.046 0.000 0.896 248 Q HN 0.397 nan 8.270 nan 0.000 0.428 249 L N -0.256 120.940 121.223 -0.044 0.000 2.017 249 L HA -0.166 4.174 4.340 0.000 0.000 0.208 249 L C 2.500 179.343 176.870 -0.045 0.000 1.073 249 L CA 0.757 55.572 54.840 -0.041 0.000 0.745 249 L CB -0.595 41.439 42.059 -0.043 0.000 0.894 249 L HN 0.012 nan 8.230 nan 0.000 0.432 250 V N -0.198 119.685 119.914 -0.052 0.000 2.287 250 V HA -0.331 3.789 4.120 0.000 0.000 0.248 250 V C 2.497 178.556 176.094 -0.057 0.000 1.053 250 V CA 2.121 64.385 62.300 -0.060 0.000 1.027 250 V CB -0.497 31.286 31.823 -0.067 0.000 0.646 250 V HN 0.508 nan 8.190 nan 0.000 0.447 251 Q N 0.553 120.323 119.800 -0.050 0.000 2.119 251 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 251 Q C 2.152 178.129 176.000 -0.037 0.000 0.972 251 Q CA 1.743 57.520 55.803 -0.044 0.000 0.847 251 Q CB -0.286 28.427 28.738 -0.041 0.000 0.903 251 Q HN 0.534 nan 8.270 nan 0.000 0.433 252 R N -0.146 120.333 120.500 -0.034 0.000 2.299 252 R HA 0.059 4.399 4.340 0.000 0.000 0.197 252 R C 2.200 178.482 176.300 -0.030 0.000 0.971 252 R CA 0.738 56.821 56.100 -0.028 0.000 1.030 252 R CB 0.031 30.317 30.300 -0.023 0.000 0.932 252 R HN 0.437 nan 8.270 nan 0.000 0.477 253 S N 0.667 116.345 115.700 -0.037 0.000 2.423 253 S HA -0.115 4.355 4.470 0.000 0.000 0.231 253 S C 1.484 176.065 174.600 -0.031 0.000 1.014 253 S CA 0.725 58.904 58.200 -0.036 0.000 0.965 253 S CB 0.004 63.178 63.200 -0.044 0.000 0.785 253 S HN 0.322 nan 8.310 nan 0.000 0.495 254 E N 1.338 121.517 120.200 -0.034 0.000 2.331 254 E HA -0.109 4.241 4.350 0.000 0.000 0.199 254 E C 0.981 177.569 176.600 -0.020 0.000 1.008 254 E CA 1.116 57.498 56.400 -0.029 0.000 0.843 254 E CB -0.078 29.603 29.700 -0.031 0.000 0.761 254 E HN 0.767 nan 8.360 nan 0.000 0.507 255 E N -0.396 119.792 120.200 -0.019 0.000 2.651 255 E HA 0.317 4.667 4.350 0.000 0.000 0.208 255 E C -0.344 176.246 176.600 -0.016 0.000 0.997 255 E CA -0.231 56.160 56.400 -0.016 0.000 1.020 255 E CB 1.313 31.003 29.700 -0.016 0.000 1.052 255 E HN 0.030 nan 8.360 nan 0.000 0.465 256 A N 1.482 124.293 122.820 -0.015 0.000 2.386 256 A HA 0.323 4.643 4.320 0.000 0.000 0.308 256 A C 0.607 178.193 177.584 0.004 0.000 1.128 256 A CA -0.567 51.462 52.037 -0.014 0.000 0.789 256 A CB 1.148 20.135 19.000 -0.023 0.000 1.325 256 A HN 0.121 nan 8.150 nan 0.000 0.437 257 Q N -0.290 119.519 119.800 0.016 0.000 2.356 257 Q HA 0.458 4.798 4.340 0.000 0.000 0.205 257 Q C -0.513 175.536 176.000 0.081 0.000 0.901 257 Q CA 0.209 56.043 55.803 0.051 0.000 0.938 257 Q CB 0.283 29.055 28.738 0.057 0.000 1.081 257 Q HN 0.457 nan 8.270 nan 0.000 0.517 258 L N 0.487 121.738 121.223 0.047 0.000 2.549 258 L HA 0.475 4.815 4.340 0.000 0.000 0.259 258 L C -1.847 175.021 176.870 -0.005 0.000 0.934 258 L CA -0.799 54.070 54.840 0.048 0.000 0.865 258 L CB 2.630 44.751 42.059 0.103 0.000 1.352 258 L HN -0.070 nan 8.230 nan 0.000 0.410 259 V N 4.529 124.430 119.914 -0.023 0.000 2.555 259 V HA 0.763 4.883 4.120 0.000 0.000 0.302 259 V C -0.724 175.339 176.094 -0.051 0.000 1.038 259 V CA -0.720 61.556 62.300 -0.040 0.000 0.887 259 V CB 1.982 33.783 31.823 -0.037 0.000 0.991 259 V HN 0.512 nan 8.190 nan 0.000 0.434 260 V N 5.082 124.962 119.914 -0.057 0.000 2.531 260 V HA 0.768 4.888 4.120 0.000 0.000 0.301 260 V C -0.321 175.741 176.094 -0.054 0.000 1.034 260 V CA -0.531 61.734 62.300 -0.058 0.000 0.865 260 V CB 1.868 33.651 31.823 -0.066 0.000 0.995 260 V HN 0.811 nan 8.190 nan 0.000 0.424 261 V N 1.565 121.449 119.914 -0.049 0.000 3.130 261 V HA 1.042 5.162 4.120 0.000 0.000 0.310 261 V C 0.303 176.373 176.094 -0.040 0.000 1.158 261 V CA -0.407 61.868 62.300 -0.042 0.000 1.029 261 V CB 1.743 33.540 31.823 -0.043 0.000 1.057 261 V HN 0.926 nan 8.190 nan 0.000 0.436 262 G N 0.511 109.292 108.800 -0.033 0.000 2.562 262 G HA2 0.459 4.419 3.960 0.000 0.000 0.275 262 G HA3 0.459 4.419 3.960 0.000 0.000 0.275 262 G C 0.910 175.781 174.900 -0.047 0.000 1.196 262 G CA 0.123 45.203 45.100 -0.032 0.000 0.908 262 G HN 1.622 nan 8.290 nan 0.000 0.524 263 S N -0.620 115.048 115.700 -0.053 0.000 2.436 263 S HA 0.165 4.635 4.470 0.000 0.000 0.228 263 S C 1.067 175.618 174.600 -0.082 0.000 1.014 263 S CA 0.339 58.496 58.200 -0.072 0.000 0.950 263 S CB 0.099 63.250 63.200 -0.082 0.000 0.784 263 S HN 0.378 nan 8.310 nan 0.000 0.504 264 R N 0.244 120.702 120.500 -0.070 0.000 2.854 264 R HA 0.780 5.120 4.340 0.000 0.000 0.271 264 R C 0.279 176.546 176.300 -0.055 0.000 0.994 264 R CA -0.090 55.963 56.100 -0.078 0.000 0.945 264 R CB 1.484 31.738 30.300 -0.078 0.000 1.194 264 R HN 0.351 nan 8.270 nan 0.000 0.476 265 G N -0.161 108.603 108.800 -0.059 0.000 3.262 265 G HA2 0.276 4.236 3.960 0.000 0.000 0.229 265 G HA3 0.276 4.236 3.960 0.000 0.000 0.229 265 G C 0.244 175.129 174.900 -0.026 0.000 1.280 265 G CA -0.525 44.554 45.100 -0.035 0.000 0.951 265 G HN 0.497 nan 8.290 nan 0.000 0.589 266 R N -0.682 119.811 120.500 -0.012 0.000 2.276 266 R HA 0.253 4.593 4.340 0.000 0.000 0.196 266 R C 1.264 177.557 176.300 -0.012 0.000 0.961 266 R CA 0.732 56.831 56.100 -0.001 0.000 1.024 266 R CB -0.088 30.223 30.300 0.018 0.000 0.940 266 R HN 0.445 nan 8.270 nan 0.000 0.480 267 G N 0.583 109.366 108.800 -0.029 0.000 3.137 267 G HA2 0.463 4.423 3.960 0.000 0.000 0.163 267 G HA3 0.463 4.423 3.960 0.000 0.000 0.163 267 G C 0.189 175.059 174.900 -0.051 0.000 1.602 267 G CA -0.198 44.885 45.100 -0.028 0.000 1.067 267 G HN 0.499 nan 8.290 nan 0.000 0.568 268 G N -1.558 107.199 108.800 -0.072 0.000 2.645 268 G HA2 0.232 4.192 3.960 0.000 0.000 0.246 268 G HA3 0.232 4.192 3.960 0.000 0.000 0.246 268 G C -0.306 174.543 174.900 -0.084 0.000 1.322 268 G CA 0.620 45.590 45.100 -0.217 0.000 0.898 268 G HN 1.880 nan 8.290 nan 0.000 0.573 269 Y N -3.684 116.607 120.300 -0.014 0.000 2.728 269 Y HA 0.806 5.356 4.550 0.000 0.000 0.330 269 Y C 0.323 176.217 175.900 -0.010 0.000 1.234 269 Y CA -0.990 57.105 58.100 -0.010 0.000 1.070 269 Y CB 0.505 38.960 38.460 -0.009 0.000 1.300 269 Y HN 1.695 nan 8.280 nan 0.000 0.467 270 A N 0.577 123.528 122.820 0.219 0.000 2.477 270 A HA 0.475 4.795 4.320 0.000 0.000 0.246 270 A C 1.325 179.018 177.584 0.182 0.000 1.078 270 A CA 0.708 52.822 52.037 0.128 0.000 0.770 270 A CB -1.074 17.981 19.000 0.092 0.000 1.011 270 A HN 2.125 nan 8.150 nan 0.000 0.494 271 G N 1.133 109.987 108.800 0.090 0.000 2.217 271 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 271 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 271 G C 0.404 175.341 174.900 0.063 0.000 0.990 271 G CA 0.341 45.496 45.100 0.092 0.000 0.627 271 G HN 1.008 nan 8.290 nan 0.000 0.522 272 M N 1.321 120.900 119.600 -0.035 0.000 2.217 272 M HA 0.526 5.006 4.480 0.000 0.000 0.352 272 M C 1.415 177.617 176.300 -0.163 0.000 1.376 272 M CA -0.058 55.123 55.300 -0.200 0.000 1.107 272 M CB 0.502 32.701 32.600 -0.668 0.000 1.723 272 M HN 0.174 nan 8.290 nan 0.000 0.461 273 L N 4.840 125.976 121.223 -0.145 0.000 2.298 273 L HA 0.266 4.606 4.340 0.000 0.000 0.209 273 L C 0.205 176.968 176.870 -0.179 0.000 1.084 273 L CA -0.051 54.681 54.840 -0.180 0.000 0.816 273 L CB 0.435 42.343 42.059 -0.252 0.000 0.967 273 L HN 0.558 nan 8.230 nan 0.000 0.460 274 V N -0.081 119.736 119.914 -0.161 0.000 2.777 274 V HA 0.669 4.789 4.120 0.000 0.000 0.306 274 V C -0.113 175.898 176.094 -0.139 0.000 1.112 274 V CA -0.683 61.533 62.300 -0.139 0.000 0.917 274 V CB 1.724 33.476 31.823 -0.118 0.000 1.018 274 V HN 0.100 nan 8.190 nan 0.000 0.426 275 G N 3.131 111.852 108.800 -0.132 0.000 2.636 275 G HA2 0.341 4.301 3.960 0.000 0.000 0.246 275 G HA3 0.341 4.301 3.960 0.000 0.000 0.246 275 G C 1.134 175.979 174.900 -0.092 0.000 1.216 275 G CA 0.290 45.314 45.100 -0.128 0.000 0.854 275 G HN 1.461 nan 8.290 nan 0.000 0.572 276 S N -0.222 115.431 115.700 -0.077 0.000 2.428 276 S HA -0.103 4.367 4.470 0.000 0.000 0.230 276 S C 2.132 176.699 174.600 -0.055 0.000 1.014 276 S CA 1.115 59.282 58.200 -0.054 0.000 0.957 276 S CB -0.073 63.104 63.200 -0.037 0.000 0.784 276 S HN 0.261 nan 8.310 nan 0.000 0.499 277 V N 2.293 122.170 119.914 -0.061 0.000 2.323 277 V HA 0.039 4.159 4.120 0.000 0.000 0.244 277 V C 2.935 178.995 176.094 -0.056 0.000 1.041 277 V CA 1.698 63.962 62.300 -0.059 0.000 1.025 277 V CB -1.601 30.185 31.823 -0.062 0.000 0.656 277 V HN 0.619 nan 8.190 nan 0.000 0.451 278 G N -0.646 108.118 108.800 -0.060 0.000 2.476 278 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 278 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 278 G C 1.547 176.414 174.900 -0.055 0.000 1.164 278 G CA 1.191 46.256 45.100 -0.059 0.000 0.768 278 G HN 0.564 nan 8.290 nan 0.000 0.560 279 E N -0.410 119.756 120.200 -0.056 0.000 2.072 279 E HA -0.085 4.265 4.350 0.000 0.000 0.190 279 E C 2.633 179.209 176.600 -0.039 0.000 0.982 279 E CA 1.321 57.692 56.400 -0.049 0.000 0.803 279 E CB -0.019 29.651 29.700 -0.049 0.000 0.755 279 E HN 0.374 nan 8.360 nan 0.000 0.453 280 T N 0.409 114.938 114.554 -0.042 0.000 2.788 280 T HA -0.115 4.235 4.350 0.000 0.000 0.268 280 T C 1.912 176.589 174.700 -0.038 0.000 1.044 280 T CA 1.148 63.224 62.100 -0.041 0.000 1.139 280 T CB -0.132 68.708 68.868 -0.046 0.000 0.867 280 T HN 0.010 nan 8.240 nan 0.000 0.454 281 V N 1.772 121.663 119.914 -0.039 0.000 2.295 281 V HA -0.164 3.956 4.120 0.000 0.000 0.246 281 V C 2.928 179.018 176.094 -0.006 0.000 1.049 281 V CA 1.657 63.937 62.300 -0.034 0.000 1.024 281 V CB -1.250 30.549 31.823 -0.039 0.000 0.648 281 V HN 0.529 nan 8.190 nan 0.000 0.447 282 A N 0.581 123.398 122.820 -0.006 0.000 1.917 282 A HA -0.311 4.009 4.320 0.000 0.000 0.219 282 A C 2.213 179.863 177.584 0.109 0.000 1.182 282 A CA 2.280 54.327 52.037 0.017 0.000 0.633 282 A CB -0.445 18.535 19.000 -0.033 0.000 0.819 282 A HN 0.792 nan 8.150 nan 0.000 0.448 283 Q N -2.057 117.781 119.800 0.064 0.000 2.376 283 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 283 Q C 1.173 177.184 176.000 0.019 0.000 0.921 283 Q CA 0.483 56.342 55.803 0.093 0.000 0.911 283 Q CB -0.027 28.719 28.738 0.014 0.000 1.032 283 Q HN 0.423 nan 8.270 nan 0.000 0.510 284 L N 0.584 121.775 121.223 -0.053 0.000 2.590 284 L HA 0.414 4.754 4.340 0.000 0.000 0.227 284 L C 0.883 177.628 176.870 -0.207 0.000 1.099 284 L CA 0.043 54.806 54.840 -0.129 0.000 0.872 284 L CB -0.439 41.567 42.059 -0.089 0.000 1.088 284 L HN 0.187 nan 8.230 nan 0.000 0.479 285 A N 0.005 122.712 122.820 -0.189 0.000 2.466 285 A HA 0.146 4.466 4.320 0.000 0.000 0.238 285 A C 1.091 178.477 177.584 -0.331 0.000 1.074 285 A CA 0.014 51.945 52.037 -0.176 0.000 0.774 285 A CB 0.255 19.227 19.000 -0.046 0.000 1.015 285 A HN 0.153 nan 8.150 nan 0.000 0.498 286 R N 0.039 120.430 120.500 -0.181 0.000 2.427 286 R HA 0.142 4.482 4.340 0.000 0.000 0.262 286 R C 0.144 176.408 176.300 -0.060 0.000 0.943 286 R CA 0.914 56.921 56.100 -0.154 0.000 1.081 286 R CB -0.701 29.539 30.300 -0.099 0.000 1.166 286 R HN 0.974 nan 8.270 nan 0.000 0.534 287 T N -3.857 110.692 114.554 -0.008 0.000 2.787 287 T HA 0.509 4.859 4.350 0.000 0.000 0.297 287 T C -3.066 171.687 174.700 0.089 0.000 1.221 287 T CA -2.325 59.806 62.100 0.052 0.000 1.006 287 T CB 2.530 71.414 68.868 0.027 0.000 1.328 287 T HN -0.294 nan 8.240 nan 0.000 0.509 288 P HA 0.295 nan 4.420 nan 0.000 0.264 288 P C -0.961 176.244 177.300 -0.158 0.000 1.183 288 P CA -0.222 62.759 63.100 -0.198 0.000 0.763 288 P CB 0.325 31.780 31.700 -0.408 0.000 0.807 289 V N 5.596 125.387 119.914 -0.207 0.000 2.444 289 V HA 0.340 4.460 4.120 0.000 0.000 0.294 289 V C 0.282 176.258 176.094 -0.197 0.000 1.022 289 V CA -0.484 61.732 62.300 -0.140 0.000 0.850 289 V CB 1.480 33.267 31.823 -0.061 0.000 0.992 289 V HN 0.378 nan 8.190 nan 0.000 0.426 290 I N 5.144 125.625 120.570 -0.148 0.000 2.315 290 I HA 0.365 4.535 4.170 0.000 0.000 0.291 290 I C -0.382 175.685 176.117 -0.084 0.000 1.006 290 I CA -0.578 60.648 61.300 -0.124 0.000 1.265 290 I CB 1.662 39.622 38.000 -0.067 0.000 1.387 290 I HN 0.262 nan 8.210 nan 0.000 0.475 291 V N 6.490 126.355 119.914 -0.082 0.000 2.347 291 V HA 0.403 4.523 4.120 0.000 0.000 0.280 291 V C 0.616 176.681 176.094 -0.049 0.000 1.021 291 V CA -0.648 61.613 62.300 -0.065 0.000 0.847 291 V CB 1.328 33.108 31.823 -0.072 0.000 0.990 291 V HN 0.844 nan 8.190 nan 0.000 0.444 292 A N 6.969 129.766 122.820 -0.038 0.000 2.409 292 A HA 0.676 4.996 4.320 0.000 0.000 0.267 292 A C 0.293 177.862 177.584 -0.026 0.000 1.127 292 A CA -0.183 51.841 52.037 -0.021 0.000 0.795 292 A CB 0.189 19.182 19.000 -0.011 0.000 1.061 292 A HN 0.848 nan 8.150 nan 0.000 0.502 293 R N 1.879 122.368 120.500 -0.018 0.000 2.686 293 R HA 0.437 4.777 4.340 0.000 0.000 0.283 293 R C -0.786 175.511 176.300 -0.005 0.000 0.978 293 R CA -0.815 55.268 56.100 -0.029 0.000 0.897 293 R CB 1.855 32.123 30.300 -0.053 0.000 1.192 293 R HN 0.837 nan 8.270 nan 0.000 0.457 294 E N 0.574 120.769 120.200 -0.008 0.000 2.385 294 E HA 0.243 4.593 4.350 0.000 0.000 0.254 294 E C -0.246 176.377 176.600 0.037 0.000 1.228 294 E CA 0.000 56.411 56.400 0.019 0.000 0.956 294 E CB 0.844 30.555 29.700 0.017 0.000 1.116 294 E HN 0.431 nan 8.360 nan 0.000 0.507 295 S N 0.000 115.739 115.700 0.066 0.000 2.498 295 S HA 0.000 4.470 4.470 0.000 0.000 0.327 295 S CA 0.000 58.268 58.200 0.113 0.000 1.107 295 S CB 0.000 63.253 63.200 0.088 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517