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 3kxf_1_P DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GYNVSRLNKR EFSLRLESAA PSQTSVYFcA SPGLAGEYEQ DATA SEQUENCE YFGPGTRLTV TEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PEPLKEQPAL NDSRYALSSR LRVSATFWQN DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.899 174.900 -0.002 0.000 0.946 3 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 4 V N 1.412 121.340 119.914 0.022 0.000 2.394 4 V HA 0.743 4.862 4.120 -0.001 0.000 0.282 4 V C 0.293 176.398 176.094 0.018 0.000 1.031 4 V CA 0.551 62.858 62.300 0.013 0.000 0.881 4 V CB 0.845 32.674 31.823 0.010 0.000 0.982 4 V HN 1.362 nan 8.190 nan 0.000 0.451 5 T N 3.868 118.427 114.554 0.007 0.000 2.925 5 T HA 0.652 5.002 4.350 -0.001 0.000 0.285 5 T C -0.605 174.101 174.700 0.009 0.000 1.021 5 T CA -0.640 61.467 62.100 0.012 0.000 1.042 5 T CB 1.812 70.688 68.868 0.012 0.000 1.037 5 T HN 0.850 nan 8.240 nan 0.000 0.481 6 Q N 0.939 120.746 119.800 0.012 0.000 2.268 6 Q HA 0.549 4.888 4.340 -0.001 0.000 0.266 6 Q C -1.555 174.450 176.000 0.008 0.000 1.006 6 Q CA -0.678 55.140 55.803 0.025 0.000 0.824 6 Q CB 1.960 30.710 28.738 0.021 0.000 1.306 6 Q HN 1.049 nan 8.270 nan 0.000 0.424 7 T N 0.844 115.414 114.554 0.027 0.000 2.916 7 T HA 0.685 5.034 4.350 -0.001 0.000 0.305 7 T C -2.790 171.902 174.700 -0.013 0.000 1.119 7 T CA -1.580 60.514 62.100 -0.010 0.000 1.008 7 T CB 1.751 70.618 68.868 -0.002 0.000 1.129 7 T HN 0.368 nan 8.240 nan 0.000 0.480 8 P HA 0.314 nan 4.420 nan 0.000 0.275 8 P C 0.358 177.554 177.300 -0.174 0.000 1.266 8 P CA -0.513 62.536 63.100 -0.084 0.000 0.793 8 P CB 1.366 33.020 31.700 -0.075 0.000 1.074 9 K N -0.779 119.480 120.400 -0.236 0.000 2.067 9 K HA 0.103 4.422 4.320 -0.001 0.000 0.203 9 K C 0.210 176.254 176.600 -0.927 0.000 1.048 9 K CA 1.106 57.083 56.287 -0.517 0.000 0.954 9 K CB 0.043 32.296 32.500 -0.411 0.000 0.737 9 K HN 0.372 nan 8.250 nan 0.000 0.444 10 F N -0.506 119.179 119.950 -0.441 0.000 2.603 10 F HA 0.379 4.905 4.527 -0.001 0.000 0.317 10 F C -0.566 175.068 175.800 -0.276 0.000 1.066 10 F CA -0.973 56.705 58.000 -0.536 0.000 0.941 10 F CB 2.136 40.665 39.000 -0.787 0.000 1.291 10 F HN -0.198 nan 8.300 nan 0.000 0.472 11 Q N 1.076 120.877 119.800 0.002 0.000 2.386 11 Q HA 0.689 5.028 4.340 -0.001 0.000 0.274 11 Q C -2.253 173.856 176.000 0.182 0.000 1.011 11 Q CA -0.694 55.153 55.803 0.072 0.000 0.867 11 Q CB 2.347 31.085 28.738 0.001 0.000 1.409 11 Q HN 0.485 nan 8.270 nan 0.000 0.395 12 V N 2.360 122.349 119.914 0.127 0.000 2.628 12 V HA 0.740 4.859 4.120 -0.001 0.000 0.306 12 V C -0.524 175.623 176.094 0.088 0.000 1.045 12 V CA -0.801 61.568 62.300 0.114 0.000 0.905 12 V CB 1.674 33.550 31.823 0.088 0.000 0.997 12 V HN 0.809 nan 8.190 nan 0.000 0.436 13 L N 2.658 123.939 121.223 0.096 0.000 2.431 13 L HA 0.545 4.885 4.340 -0.001 0.000 0.266 13 L C -0.329 176.596 176.870 0.091 0.000 0.978 13 L CA -0.605 54.281 54.840 0.076 0.000 0.822 13 L CB 2.378 44.471 42.059 0.056 0.000 1.310 13 L HN 0.737 nan 8.230 nan 0.000 0.409 14 K N 1.773 122.219 120.400 0.076 0.000 2.249 14 K HA 0.289 4.608 4.320 -0.001 0.000 0.280 14 K C -0.422 176.209 176.600 0.053 0.000 1.033 14 K CA -0.442 55.889 56.287 0.073 0.000 0.946 14 K CB 1.054 33.593 32.500 0.065 0.000 1.005 14 K HN 0.548 nan 8.250 nan 0.000 0.469 15 T N 2.593 117.180 114.554 0.053 0.000 2.891 15 T HA 0.074 4.423 4.350 -0.001 0.000 0.296 15 T C 1.101 175.813 174.700 0.020 0.000 1.025 15 T CA 1.082 63.203 62.100 0.036 0.000 1.149 15 T CB 0.345 69.235 68.868 0.036 0.000 1.007 15 T HN 0.934 nan 8.240 nan 0.000 0.528 16 G N 2.861 111.665 108.800 0.006 0.000 2.527 16 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 16 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 16 G C 0.271 175.166 174.900 -0.009 0.000 1.177 16 G CA 0.152 45.250 45.100 -0.003 0.000 0.695 16 G HN 0.961 nan 8.290 nan 0.000 0.517 17 Q N 0.905 120.705 119.800 -0.000 0.000 2.631 17 Q HA 0.713 5.052 4.340 -0.001 0.000 0.210 17 Q C 0.032 176.021 176.000 -0.018 0.000 1.094 17 Q CA 0.440 56.240 55.803 -0.005 0.000 1.055 17 Q CB 0.665 29.408 28.738 0.007 0.000 1.261 17 Q HN 0.293 nan 8.270 nan 0.000 0.615 18 S N 0.055 115.741 115.700 -0.024 0.000 2.704 18 S HA 0.787 5.257 4.470 -0.001 0.000 0.305 18 S C -0.796 173.775 174.600 -0.047 0.000 1.107 18 S CA -0.841 57.333 58.200 -0.044 0.000 0.993 18 S CB 1.377 64.547 63.200 -0.049 0.000 1.110 18 S HN 0.634 nan 8.310 nan 0.000 0.534 19 M N 2.389 121.944 119.600 -0.075 0.000 2.449 19 M HA 0.323 4.802 4.480 -0.001 0.000 0.291 19 M C -1.940 174.278 176.300 -0.136 0.000 1.148 19 M CA -0.275 54.971 55.300 -0.089 0.000 0.925 19 M CB 1.509 34.060 32.600 -0.081 0.000 1.767 19 M HN 0.734 nan 8.290 nan 0.000 0.503 20 T N 3.994 118.465 114.554 -0.139 0.000 2.848 20 T HA 0.711 5.061 4.350 -0.001 0.000 0.285 20 T C -1.405 173.180 174.700 -0.191 0.000 0.995 20 T CA -0.481 61.509 62.100 -0.184 0.000 0.970 20 T CB 1.012 69.794 68.868 -0.142 0.000 0.976 20 T HN 0.554 nan 8.240 nan 0.000 0.441 21 L N 4.535 125.580 121.223 -0.298 0.000 2.312 21 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 21 L C 0.552 177.397 176.870 -0.042 0.000 1.070 21 L CA -0.415 54.283 54.840 -0.236 0.000 0.805 21 L CB 1.341 43.101 42.059 -0.498 0.000 1.174 21 L HN 0.554 nan 8.230 nan 0.000 0.434 22 Q N 1.920 121.772 119.800 0.088 0.000 2.256 22 Q HA 0.430 4.769 4.340 -0.001 0.000 0.257 22 Q C -0.977 175.176 176.000 0.254 0.000 0.936 22 Q CA -0.299 55.595 55.803 0.151 0.000 0.903 22 Q CB 2.464 31.243 28.738 0.068 0.000 1.263 22 Q HN 0.729 nan 8.270 nan 0.000 0.440 23 c N 1.647 120.394 118.600 0.244 0.000 2.482 23 c HA 0.898 5.468 4.570 -0.001 0.000 0.317 23 c C -1.051 173.080 174.090 0.068 0.000 1.197 23 c CA -0.216 56.169 56.329 0.093 0.000 1.432 23 c CB 0.581 43.006 42.510 -0.141 0.000 2.062 23 c HN 0.859 nan 8.230 nan 0.000 0.471 24 A N 5.968 128.802 122.820 0.024 0.000 2.398 24 A HA 0.810 5.129 4.320 -0.001 0.000 0.301 24 A C -1.124 176.457 177.584 -0.005 0.000 1.041 24 A CA -0.289 51.760 52.037 0.021 0.000 0.711 24 A CB 1.537 20.552 19.000 0.024 0.000 1.240 24 A HN 0.975 nan 8.150 nan 0.000 0.420 25 Q N 1.804 121.596 119.800 -0.014 0.000 2.375 25 Q HA 0.477 4.817 4.340 -0.001 0.000 0.271 25 Q C -1.820 174.151 176.000 -0.050 0.000 1.074 25 Q CA -0.441 55.339 55.803 -0.039 0.000 0.808 25 Q CB 2.192 30.898 28.738 -0.053 0.000 1.327 25 Q HN 0.685 nan 8.270 nan 0.000 0.441 26 D N 3.299 123.660 120.400 -0.065 0.000 2.980 26 D HA 0.250 4.890 4.640 -0.001 0.000 0.333 26 D C 0.187 176.433 176.300 -0.089 0.000 1.356 26 D CA -0.209 53.757 54.000 -0.057 0.000 0.847 26 D CB 0.077 40.859 40.800 -0.030 0.000 1.122 26 D HN 0.571 nan 8.370 nan 0.000 0.475 27 M N -0.275 119.220 119.600 -0.174 0.000 2.346 27 M HA 0.156 4.635 4.480 -0.001 0.000 0.280 27 M C 0.175 176.399 176.300 -0.127 0.000 1.075 27 M CA -0.326 54.821 55.300 -0.254 0.000 0.989 27 M CB 0.040 32.226 32.600 -0.690 0.000 1.447 27 M HN -0.053 nan 8.290 nan 0.000 0.511 28 N N 1.675 120.344 118.700 -0.051 0.000 2.725 28 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 28 N C -0.701 174.875 175.510 0.110 0.000 1.103 28 N CA 0.746 53.809 53.050 0.022 0.000 0.707 28 N CB -1.467 37.037 38.487 0.027 0.000 1.043 28 N HN 0.582 nan 8.380 nan 0.000 0.553 29 H N -0.683 118.364 119.070 -0.039 0.000 2.679 29 H HA 0.119 4.675 4.556 -0.001 0.000 0.369 29 H C 1.085 176.365 175.328 -0.079 0.000 1.178 29 H CA -0.432 55.578 56.048 -0.063 0.000 1.419 29 H CB 0.713 30.428 29.762 -0.078 0.000 1.458 29 H HN 0.206 nan 8.280 nan 0.000 0.605 30 N N 0.119 118.818 118.700 -0.002 0.000 2.349 30 N HA -0.023 4.717 4.740 -0.001 0.000 0.180 30 N C -0.152 175.281 175.510 -0.128 0.000 1.024 30 N CA 0.527 53.537 53.050 -0.066 0.000 0.869 30 N CB 0.246 38.689 38.487 -0.073 0.000 1.022 30 N HN 0.280 nan 8.380 nan 0.000 0.433 31 S N 0.888 116.510 115.700 -0.130 0.000 2.554 31 S HA 0.548 5.017 4.470 -0.001 0.000 0.278 31 S C -0.013 174.438 174.600 -0.248 0.000 1.242 31 S CA -0.342 57.731 58.200 -0.211 0.000 1.051 31 S CB 1.521 64.695 63.200 -0.043 0.000 0.986 31 S HN 0.076 nan 8.310 nan 0.000 0.502 32 M N 2.813 122.076 119.600 -0.560 0.000 2.378 32 M HA 0.422 4.902 4.480 -0.001 0.000 0.289 32 M C -1.996 174.013 176.300 -0.485 0.000 1.136 32 M CA -0.445 54.600 55.300 -0.425 0.000 0.917 32 M CB 2.007 34.291 32.600 -0.526 0.000 1.669 32 M HN 0.619 nan 8.290 nan 0.000 0.461 33 Y N 0.160 120.449 120.300 -0.020 0.000 2.425 33 Y HA 0.477 5.026 4.550 -0.001 0.000 0.344 33 Y C -1.251 174.585 175.900 -0.106 0.000 0.969 33 Y CA -0.607 57.499 58.100 0.009 0.000 1.052 33 Y CB 1.632 40.035 38.460 -0.095 0.000 1.215 33 Y HN 0.649 nan 8.280 nan 0.000 0.451 34 W N 3.379 124.731 121.300 0.086 0.000 2.417 34 W HA 0.593 5.252 4.660 -0.002 0.000 0.315 34 W C -1.313 175.105 176.519 -0.168 0.000 1.045 34 W CA -0.567 56.788 57.345 0.016 0.000 1.221 34 W CB 1.114 30.541 29.460 -0.054 0.000 1.309 34 W HN 0.447 nan 8.180 nan 0.000 0.453 35 Y N 2.160 122.817 120.300 0.596 0.000 2.524 35 Y HA 0.546 5.095 4.550 -0.001 0.000 0.344 35 Y C 0.097 176.208 175.900 0.352 0.000 1.012 35 Y CA -1.489 56.853 58.100 0.404 0.000 1.068 35 Y CB 1.912 40.598 38.460 0.376 0.000 1.249 35 Y HN 0.313 nan 8.280 nan 0.000 0.468 36 R N 1.526 122.212 120.500 0.309 0.000 2.534 36 R HA 0.501 4.840 4.340 -0.001 0.000 0.301 36 R C -1.380 174.980 176.300 0.101 0.000 0.961 36 R CA -0.975 55.136 56.100 0.018 0.000 0.871 36 R CB 1.888 32.036 30.300 -0.253 0.000 1.170 36 R HN 0.706 nan 8.270 nan 0.000 0.446 37 Q N 2.653 122.519 119.800 0.109 0.000 2.271 37 Q HA 0.232 4.572 4.340 -0.001 0.000 0.258 37 Q C -1.240 174.787 176.000 0.044 0.000 0.936 37 Q CA -0.507 55.368 55.803 0.119 0.000 0.909 37 Q CB 1.462 30.348 28.738 0.246 0.000 1.253 37 Q HN 0.675 nan 8.270 nan 0.000 0.440 38 D N 4.697 125.122 120.400 0.040 0.000 2.732 38 D HA 0.355 4.994 4.640 -0.001 0.000 0.229 38 D C -2.590 173.734 176.300 0.039 0.000 1.152 38 D CA -1.471 52.552 54.000 0.037 0.000 0.854 38 D CB 2.164 42.985 40.800 0.035 0.000 1.590 38 D HN 0.378 nan 8.370 nan 0.000 0.468 39 P HA 0.121 nan 4.420 nan 0.000 0.265 39 P C 0.951 178.270 177.300 0.032 0.000 1.193 39 P CA 0.530 63.653 63.100 0.039 0.000 0.765 39 P CB 0.569 32.298 31.700 0.049 0.000 0.823 40 G N 2.033 110.846 108.800 0.022 0.000 2.328 40 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.256 40 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.256 40 G C 0.925 175.834 174.900 0.015 0.000 1.014 40 G CA 0.734 45.844 45.100 0.017 0.000 0.620 40 G HN 0.479 nan 8.290 nan 0.000 0.530 41 M N 0.077 119.689 119.600 0.019 0.000 2.429 41 M HA 0.487 4.967 4.480 -0.001 0.000 0.265 41 M C 1.776 178.084 176.300 0.014 0.000 1.120 41 M CA 2.743 58.056 55.300 0.022 0.000 1.173 41 M CB -0.109 32.512 32.600 0.034 0.000 1.343 41 M HN 1.833 nan 8.290 nan 0.000 0.464 42 G N -0.121 108.682 108.800 0.004 0.000 2.451 42 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.208 42 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.208 42 G C -1.235 173.661 174.900 -0.006 0.000 1.248 42 G CA -0.590 44.499 45.100 -0.019 0.000 0.989 42 G HN 0.295 nan 8.290 nan 0.000 0.559 43 L N 1.008 122.216 121.223 -0.025 0.000 2.298 43 L HA 0.654 4.994 4.340 -0.001 0.000 0.284 43 L C 0.658 177.626 176.870 0.163 0.000 1.013 43 L CA -0.477 54.377 54.840 0.024 0.000 0.824 43 L CB 1.614 43.564 42.059 -0.182 0.000 1.221 43 L HN 0.500 nan 8.230 nan 0.000 0.418 44 R N 2.902 123.558 120.500 0.260 0.000 2.387 44 R HA 0.452 4.791 4.340 -0.001 0.000 0.314 44 R C -0.957 175.527 176.300 0.307 0.000 0.958 44 R CA -1.197 55.053 56.100 0.251 0.000 0.846 44 R CB 2.059 32.443 30.300 0.139 0.000 1.147 44 R HN 0.313 nan 8.270 nan 0.000 0.447 45 L N 4.010 125.369 121.223 0.227 0.000 2.513 45 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 45 L C 0.659 177.539 176.870 0.017 0.000 1.187 45 L CA 0.936 55.770 54.840 -0.010 0.000 0.895 45 L CB 0.402 42.455 42.059 -0.010 0.000 1.147 45 L HN 0.724 nan 8.230 nan 0.000 0.483 46 I N 4.269 124.845 120.570 0.010 0.000 2.729 46 I HA 0.089 4.259 4.170 -0.001 0.000 0.256 46 I C -0.397 175.730 176.117 0.016 0.000 1.115 46 I CA 0.168 61.468 61.300 -0.001 0.000 1.446 46 I CB 0.179 38.106 38.000 -0.122 0.000 1.176 46 I HN 0.459 nan 8.210 nan 0.000 0.446 47 Y N -1.264 119.121 120.300 0.141 0.000 2.641 47 Y HA 0.401 4.950 4.550 -0.002 0.000 0.333 47 Y C -1.236 174.924 175.900 0.432 0.000 1.174 47 Y CA -1.193 57.053 58.100 0.242 0.000 1.057 47 Y CB 1.916 40.464 38.460 0.146 0.000 1.322 47 Y HN 0.036 nan 8.280 nan 0.000 0.457 48 Y N -0.850 119.689 120.300 0.398 0.000 2.638 48 Y HA 0.792 5.341 4.550 -0.001 0.000 0.335 48 Y C -1.400 174.459 175.900 -0.069 0.000 1.155 48 Y CA -1.180 56.986 58.100 0.111 0.000 1.046 48 Y CB 1.981 40.270 38.460 -0.285 0.000 1.303 48 Y HN 0.412 nan 8.280 nan 0.000 0.460 49 S N 0.728 116.074 115.700 -0.590 0.000 2.672 49 S HA 0.672 5.141 4.470 -0.001 0.000 0.291 49 S C 0.066 174.376 174.600 -0.485 0.000 1.145 49 S CA -0.020 57.793 58.200 -0.645 0.000 1.013 49 S CB 1.255 63.903 63.200 -0.920 0.000 1.017 49 S HN 1.286 nan 8.310 nan 0.000 0.487 50 A N 3.496 126.130 122.820 -0.309 0.000 2.072 50 A HA 0.464 4.783 4.320 -0.001 0.000 0.216 50 A C 0.923 178.411 177.584 -0.160 0.000 1.156 50 A CA 0.931 52.870 52.037 -0.164 0.000 0.701 50 A CB -0.356 18.609 19.000 -0.059 0.000 0.816 50 A HN 1.479 nan 8.150 nan 0.000 0.458 51 S N -1.755 113.836 115.700 -0.182 0.000 2.643 51 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 51 S C -0.782 173.736 174.600 -0.137 0.000 1.166 51 S CA -0.647 57.472 58.200 -0.135 0.000 0.815 51 S CB 0.695 63.842 63.200 -0.088 0.000 1.139 51 S HN 0.258 nan 8.310 nan 0.000 0.472 52 E N 0.280 120.423 120.200 -0.095 0.000 2.271 52 E HA 0.383 4.732 4.350 -0.001 0.000 0.255 52 E C 1.016 177.581 176.600 -0.059 0.000 1.177 52 E CA 0.984 57.341 56.400 -0.072 0.000 0.946 52 E CB -0.796 28.876 29.700 -0.047 0.000 1.009 52 E HN 1.489 nan 8.360 nan 0.000 0.451 53 G N 3.573 112.338 108.800 -0.057 0.000 2.140 53 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.211 53 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.211 53 G C -0.121 174.747 174.900 -0.053 0.000 1.013 53 G CA 0.052 45.128 45.100 -0.040 0.000 0.705 53 G HN 0.561 nan 8.290 nan 0.000 0.508 54 T N 0.704 115.206 114.554 -0.086 0.000 2.881 54 T HA 0.768 5.117 4.350 -0.001 0.000 0.290 54 T C -0.166 174.448 174.700 -0.143 0.000 1.000 54 T CA 0.143 62.178 62.100 -0.107 0.000 0.978 54 T CB 2.329 71.122 68.868 -0.126 0.000 0.997 54 T HN 1.094 nan 8.240 nan 0.000 0.443 55 T N 0.120 114.603 114.554 -0.118 0.000 2.923 55 T HA 0.763 5.112 4.350 -0.001 0.000 0.311 55 T C -1.646 172.977 174.700 -0.127 0.000 1.183 55 T CA -0.850 61.183 62.100 -0.111 0.000 1.020 55 T CB 2.537 71.429 68.868 0.040 0.000 1.165 55 T HN 0.396 nan 8.240 nan 0.000 0.482 56 D N 0.393 120.641 120.400 -0.253 0.000 2.552 56 D HA 0.403 5.042 4.640 -0.001 0.000 0.239 56 D C -0.680 175.602 176.300 -0.030 0.000 1.139 56 D CA -0.732 53.165 54.000 -0.172 0.000 0.914 56 D CB 2.491 43.103 40.800 -0.313 0.000 1.461 56 D HN 0.489 nan 8.370 nan 0.000 0.462 57 K N 0.291 120.650 120.400 -0.068 0.000 2.298 57 K HA 0.482 4.801 4.320 -0.001 0.000 0.280 57 K C 0.640 177.180 176.600 -0.099 0.000 1.032 57 K CA -0.435 55.641 56.287 -0.351 0.000 0.958 57 K CB 1.213 33.558 32.500 -0.259 0.000 0.978 57 K HN 0.402 nan 8.250 nan 0.000 0.472 58 G N 1.726 110.404 108.800 -0.203 0.000 2.735 58 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.192 58 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.192 58 G C 0.352 175.236 174.900 -0.027 0.000 1.547 58 G CA 0.040 45.139 45.100 -0.001 0.000 1.080 58 G HN 0.571 nan 8.290 nan 0.000 0.569 59 E N -1.490 118.712 120.200 0.002 0.000 2.216 59 E HA 0.109 4.459 4.350 -0.001 0.000 0.192 59 E C 0.929 177.546 176.600 0.027 0.000 0.973 59 E CA 0.349 56.762 56.400 0.021 0.000 0.851 59 E CB 0.575 30.303 29.700 0.046 0.000 0.804 59 E HN 0.296 nan 8.360 nan 0.000 0.477 60 V N -0.870 119.066 119.914 0.037 0.000 2.383 60 V HA 0.400 4.519 4.120 -0.001 0.000 0.261 60 V C -2.430 173.741 176.094 0.127 0.000 0.987 60 V CA -1.282 61.069 62.300 0.085 0.000 0.853 60 V CB 1.208 33.103 31.823 0.121 0.000 1.095 60 V HN -0.037 nan 8.190 nan 0.000 0.461 61 P HA 0.122 nan 4.420 nan 0.000 0.261 61 P C 0.336 177.835 177.300 0.332 0.000 1.268 61 P CA 0.073 63.220 63.100 0.078 0.000 0.833 61 P CB 0.230 31.723 31.700 -0.346 0.000 1.231 62 N N 1.114 119.954 118.700 0.233 0.000 2.454 62 N HA 0.177 4.916 4.740 -0.001 0.000 0.260 62 N C 1.230 176.746 175.510 0.010 0.000 1.218 62 N CA 1.391 54.520 53.050 0.133 0.000 0.904 62 N CB 0.101 38.633 38.487 0.075 0.000 1.065 62 N HN 0.117 nan 8.380 nan 0.000 0.462 63 G N 1.825 110.579 108.800 -0.077 0.000 2.176 63 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 63 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 63 G C -0.600 174.055 174.900 -0.408 0.000 0.979 63 G CA -0.024 44.898 45.100 -0.297 0.000 0.641 63 G HN 0.613 nan 8.290 nan 0.000 0.530 64 Y N 0.297 120.643 120.300 0.075 0.000 2.509 64 Y HA 0.655 5.204 4.550 -0.002 0.000 0.341 64 Y C 0.529 176.393 175.900 -0.060 0.000 1.038 64 Y CA -0.930 57.180 58.100 0.017 0.000 1.089 64 Y CB 1.744 40.270 38.460 0.110 0.000 1.241 64 Y HN 0.169 nan 8.280 nan 0.000 0.468 65 N N 0.243 118.894 118.700 -0.082 0.000 2.321 65 N HA 0.767 5.506 4.740 -0.001 0.000 0.290 65 N C -1.938 173.299 175.510 -0.456 0.000 1.212 65 N CA -0.952 51.913 53.050 -0.310 0.000 0.767 65 N CB 2.806 41.184 38.487 -0.182 0.000 1.494 65 N HN 0.335 nan 8.380 nan 0.000 0.479 66 V N -1.518 118.081 119.914 -0.525 0.000 2.841 66 V HA 0.732 4.852 4.120 -0.001 0.000 0.310 66 V C -0.661 175.327 176.094 -0.176 0.000 1.090 66 V CA -0.645 61.407 62.300 -0.413 0.000 0.930 66 V CB 1.693 33.239 31.823 -0.462 0.000 1.014 66 V HN 0.547 nan 8.190 nan 0.000 0.425 67 S N 2.146 117.803 115.700 -0.071 0.000 2.500 67 S HA 0.761 5.230 4.470 -0.001 0.000 0.301 67 S C -0.470 174.248 174.600 0.197 0.000 1.092 67 S CA -0.672 57.548 58.200 0.033 0.000 1.030 67 S CB 1.720 64.919 63.200 -0.001 0.000 1.031 67 S HN 0.861 nan 8.310 nan 0.000 0.483 68 R N 2.754 123.347 120.500 0.154 0.000 2.396 68 R HA 0.453 4.792 4.340 -0.001 0.000 0.292 68 R C 0.105 176.438 176.300 0.055 0.000 1.240 68 R CA -0.306 55.875 56.100 0.136 0.000 1.270 68 R CB -0.783 29.530 30.300 0.021 0.000 1.108 68 R HN 0.662 nan 8.270 nan 0.000 0.573 69 L N 1.652 122.913 121.223 0.063 0.000 2.131 69 L HA 0.144 4.484 4.340 -0.001 0.000 0.206 69 L C 0.373 177.253 176.870 0.016 0.000 1.087 69 L CA 0.914 55.773 54.840 0.031 0.000 0.767 69 L CB -0.340 41.739 42.059 0.033 0.000 0.917 69 L HN 0.630 nan 8.230 nan 0.000 0.441 70 N N -3.605 115.105 118.700 0.018 0.000 3.344 70 N HA 0.205 4.945 4.740 -0.001 0.000 0.296 70 N C -0.039 175.465 175.510 -0.009 0.000 1.571 70 N CA -0.900 52.151 53.050 0.002 0.000 0.844 70 N CB 0.608 39.099 38.487 0.006 0.000 1.718 70 N HN -0.327 nan 8.380 nan 0.000 0.589 71 K N -0.179 120.211 120.400 -0.016 0.000 2.097 71 K HA 0.061 4.380 4.320 -0.001 0.000 0.205 71 K C 1.571 178.159 176.600 -0.021 0.000 1.050 71 K CA 1.012 57.282 56.287 -0.028 0.000 0.938 71 K CB -0.123 32.364 32.500 -0.022 0.000 0.718 71 K HN 0.398 nan 8.250 nan 0.000 0.442 72 R N 1.075 121.572 120.500 -0.005 0.000 2.075 72 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 72 R C 0.480 176.795 176.300 0.025 0.000 1.140 72 R CA 1.242 57.344 56.100 0.003 0.000 0.928 72 R CB -0.015 30.290 30.300 0.007 0.000 0.834 72 R HN 0.266 nan 8.270 nan 0.000 0.429 73 E N -0.339 119.892 120.200 0.053 0.000 2.319 73 E HA 0.199 4.548 4.350 -0.001 0.000 0.268 73 E C -1.157 175.575 176.600 0.219 0.000 1.050 73 E CA -0.313 56.152 56.400 0.108 0.000 0.878 73 E CB 1.090 30.843 29.700 0.088 0.000 1.066 73 E HN -0.012 nan 8.360 nan 0.000 0.406 74 F N 1.355 121.334 119.950 0.049 0.000 3.164 74 F HA 0.230 4.756 4.527 -0.001 0.000 0.375 74 F C -1.124 174.866 175.800 0.317 0.000 1.257 74 F CA -0.780 57.286 58.000 0.111 0.000 1.171 74 F CB 0.934 39.944 39.000 0.017 0.000 1.588 74 F HN 0.232 nan 8.300 nan 0.000 0.604 75 S N 4.917 120.672 115.700 0.093 0.000 2.562 75 S HA 0.655 5.125 4.470 -0.001 0.000 0.275 75 S C -0.923 173.473 174.600 -0.340 0.000 1.281 75 S CA -0.431 57.741 58.200 -0.047 0.000 1.045 75 S CB 1.495 64.661 63.200 -0.057 0.000 0.962 75 S HN 0.590 nan 8.310 nan 0.000 0.503 76 L N 3.668 124.568 121.223 -0.539 0.000 2.377 76 L HA 0.559 4.898 4.340 -0.001 0.000 0.270 76 L C -0.427 176.120 176.870 -0.538 0.000 0.991 76 L CA -0.313 54.020 54.840 -0.844 0.000 0.851 76 L CB 1.008 41.982 42.059 -1.808 0.000 1.218 76 L HN 0.524 nan 8.230 nan 0.000 0.420 77 R N 3.522 123.814 120.500 -0.346 0.000 2.404 77 R HA 0.634 4.973 4.340 -0.001 0.000 0.291 77 R C -1.136 175.071 176.300 -0.155 0.000 1.025 77 R CA -0.595 55.369 56.100 -0.227 0.000 0.991 77 R CB 0.976 31.171 30.300 -0.175 0.000 1.053 77 R HN 0.622 nan 8.270 nan 0.000 0.479 78 L N 4.513 125.642 121.223 -0.157 0.000 2.321 78 L HA 0.192 4.531 4.340 -0.001 0.000 0.272 78 L C 0.978 177.772 176.870 -0.127 0.000 1.050 78 L CA 0.123 54.873 54.840 -0.151 0.000 0.893 78 L CB 1.243 43.213 42.059 -0.148 0.000 1.272 78 L HN 0.678 nan 8.230 nan 0.000 0.435 79 E N 0.332 120.460 120.200 -0.120 0.000 2.070 79 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 79 E C 0.523 177.078 176.600 -0.074 0.000 1.004 79 E CA 1.032 57.379 56.400 -0.089 0.000 0.805 79 E CB 0.175 29.828 29.700 -0.078 0.000 0.744 79 E HN 0.378 nan 8.360 nan 0.000 0.451 80 S N -0.365 115.286 115.700 -0.082 0.000 2.496 80 S HA 0.490 4.960 4.470 -0.001 0.000 0.221 80 S C -0.784 173.776 174.600 -0.067 0.000 1.260 80 S CA -0.242 57.922 58.200 -0.060 0.000 1.181 80 S CB 0.445 63.617 63.200 -0.047 0.000 1.136 80 S HN 0.270 nan 8.310 nan 0.000 0.467 81 A N 3.240 126.027 122.820 -0.055 0.000 2.498 81 A HA 0.672 4.991 4.320 -0.001 0.000 0.239 81 A C 0.590 178.161 177.584 -0.021 0.000 1.068 81 A CA 0.285 52.294 52.037 -0.046 0.000 0.766 81 A CB 0.083 19.072 19.000 -0.018 0.000 1.003 81 A HN 1.313 nan 8.150 nan 0.000 0.497 82 A N 3.727 126.537 122.820 -0.018 0.000 2.386 82 A HA 0.773 5.093 4.320 -0.001 0.000 0.311 82 A C -1.637 175.973 177.584 0.043 0.000 1.068 82 A CA -1.707 50.335 52.037 0.008 0.000 0.743 82 A CB 1.035 20.030 19.000 -0.008 0.000 1.258 82 A HN 0.541 nan 8.150 nan 0.000 0.429 83 P HA -0.232 nan 4.420 nan 0.000 0.219 83 P C 1.501 178.859 177.300 0.098 0.000 1.144 83 P CA 2.111 65.266 63.100 0.092 0.000 0.806 83 P CB 0.003 31.757 31.700 0.090 0.000 0.771 84 S N -0.562 115.185 115.700 0.079 0.000 2.442 84 S HA -0.173 4.297 4.470 -0.001 0.000 0.236 84 S C 1.864 176.533 174.600 0.114 0.000 1.007 84 S CA 0.803 59.054 58.200 0.085 0.000 0.965 84 S CB -1.024 62.215 63.200 0.066 0.000 0.773 84 S HN 0.263 nan 8.310 nan 0.000 0.504 85 Q N 0.892 120.769 119.800 0.128 0.000 2.444 85 Q HA 0.118 4.458 4.340 -0.001 0.000 0.206 85 Q C -0.178 175.980 176.000 0.263 0.000 0.948 85 Q CA 0.216 56.153 55.803 0.223 0.000 0.946 85 Q CB -0.077 28.767 28.738 0.178 0.000 1.027 85 Q HN 0.442 nan 8.270 nan 0.000 0.513 86 T N 1.182 115.847 114.554 0.185 0.000 2.758 86 T HA 0.157 4.507 4.350 -0.001 0.000 0.281 86 T C -0.164 174.610 174.700 0.125 0.000 0.963 86 T CA 0.311 62.517 62.100 0.178 0.000 1.201 86 T CB 0.247 69.210 68.868 0.159 0.000 0.906 86 T HN 0.065 nan 8.240 nan 0.000 0.528 87 S N 2.389 118.148 115.700 0.099 0.000 2.643 87 S HA 0.481 4.950 4.470 -0.001 0.000 0.266 87 S C -1.451 173.068 174.600 -0.136 0.000 1.130 87 S CA -0.823 57.327 58.200 -0.083 0.000 0.817 87 S CB 0.966 63.989 63.200 -0.296 0.000 1.107 87 S HN 0.361 nan 8.310 nan 0.000 0.471 88 V N 3.106 122.912 119.914 -0.180 0.000 2.370 88 V HA 0.498 4.617 4.120 -0.001 0.000 0.279 88 V C -1.280 174.680 176.094 -0.223 0.000 1.029 88 V CA -0.330 61.876 62.300 -0.157 0.000 0.870 88 V CB 0.370 32.152 31.823 -0.068 0.000 0.984 88 V HN 0.742 nan 8.190 nan 0.000 0.451 89 Y N 4.381 124.627 120.300 -0.090 0.000 2.342 89 Y HA 0.682 5.232 4.550 -0.001 0.000 0.334 89 Y C -0.303 175.640 175.900 0.072 0.000 1.067 89 Y CA -0.679 57.485 58.100 0.106 0.000 1.128 89 Y CB 1.464 39.959 38.460 0.058 0.000 1.200 89 Y HN 0.498 nan 8.280 nan 0.000 0.464 90 F N 1.416 121.708 119.950 0.569 0.000 2.551 90 F HA 0.526 5.052 4.527 -0.002 0.000 0.316 90 F C -0.424 175.584 175.800 0.347 0.000 1.089 90 F CA -0.923 57.346 58.000 0.448 0.000 0.915 90 F CB 1.449 40.711 39.000 0.436 0.000 1.186 90 F HN 0.422 nan 8.300 nan 0.000 0.456 91 c N 3.129 121.835 118.600 0.176 0.000 2.355 91 c HA 0.933 5.503 4.570 -0.001 0.000 0.332 91 c C -0.352 173.620 174.090 -0.196 0.000 1.255 91 c CA -0.212 55.928 56.329 -0.314 0.000 1.792 91 c CB -0.423 41.651 42.510 -0.727 0.000 2.300 91 c HN 0.888 nan 8.230 nan 0.000 0.515 92 A N 3.557 126.236 122.820 -0.235 0.000 2.414 92 A HA 0.778 5.097 4.320 -0.001 0.000 0.306 92 A C -0.460 177.059 177.584 -0.108 0.000 1.054 92 A CA -0.236 51.517 52.037 -0.473 0.000 0.724 92 A CB 1.559 20.021 19.000 -0.897 0.000 1.267 92 A HN 0.940 nan 8.150 nan 0.000 0.418 93 S N 3.288 118.938 115.700 -0.083 0.000 2.216 93 S HA 0.492 4.961 4.470 -0.001 0.000 0.156 93 S C -2.885 171.671 174.600 -0.075 0.000 1.665 93 S CA -1.191 57.048 58.200 0.065 0.000 1.262 93 S CB 0.451 63.740 63.200 0.147 0.000 1.207 93 S HN 0.564 nan 8.310 nan 0.000 0.427 94 P HA 0.365 nan 4.420 nan 0.000 0.271 94 P C 0.326 177.028 177.300 -0.996 0.000 1.216 94 P CA 0.199 62.859 63.100 -0.733 0.000 0.776 94 P CB 1.061 32.534 31.700 -0.378 0.000 0.881 95 G N 1.023 108.959 108.800 -1.440 0.000 3.251 95 G HA2 0.445 4.404 3.960 -0.001 0.000 0.248 95 G HA3 0.445 4.404 3.960 -0.001 0.000 0.248 95 G C 0.500 175.212 174.900 -0.314 0.000 1.320 95 G CA -0.736 43.916 45.100 -0.745 0.000 0.982 95 G HN 0.353 nan 8.290 nan 0.000 0.575 96 L N 0.425 121.583 121.223 -0.108 0.000 2.022 96 L HA 0.218 4.557 4.340 -0.001 0.000 0.204 96 L C 2.351 179.241 176.870 0.033 0.000 1.076 96 L CA 1.368 56.191 54.840 -0.028 0.000 0.749 96 L CB -0.275 41.773 42.059 -0.017 0.000 0.903 96 L HN 0.474 nan 8.230 nan 0.000 0.439 97 A N 0.370 123.221 122.820 0.051 0.000 2.981 97 A HA 0.312 4.631 4.320 -0.001 0.000 0.280 97 A C 1.481 178.954 177.584 -0.184 0.000 1.743 97 A CA 0.446 52.394 52.037 -0.148 0.000 1.430 97 A CB -0.811 18.059 19.000 -0.217 0.000 1.085 97 A HN 0.434 nan 8.150 nan 0.000 0.597 98 G N 0.893 109.655 108.800 -0.064 0.000 2.418 98 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 98 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 98 G C 1.149 175.865 174.900 -0.307 0.000 1.158 98 G CA 1.049 46.103 45.100 -0.077 0.000 0.771 98 G HN 0.659 nan 8.290 nan 0.000 0.545 99 E N -0.125 119.870 120.200 -0.342 0.000 2.097 99 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 99 E C 1.375 177.883 176.600 -0.153 0.000 1.000 99 E CA 1.504 57.769 56.400 -0.225 0.000 0.804 99 E CB -0.333 29.295 29.700 -0.120 0.000 0.740 99 E HN 0.856 nan 8.360 nan 0.000 0.454 100 Y N -1.376 118.887 120.300 -0.062 0.000 2.716 100 Y HA 0.574 5.123 4.550 -0.001 0.000 0.260 100 Y C -0.339 175.502 175.900 -0.097 0.000 1.141 100 Y CA -0.674 57.388 58.100 -0.064 0.000 1.168 100 Y CB 0.044 38.486 38.460 -0.031 0.000 1.189 100 Y HN -0.258 nan 8.280 nan 0.000 0.549 101 E N 0.958 121.018 120.200 -0.234 0.000 2.367 101 E HA 0.322 4.671 4.350 -0.001 0.000 0.273 101 E C -1.588 174.676 176.600 -0.559 0.000 0.903 101 E CA -1.291 54.920 56.400 -0.315 0.000 0.764 101 E CB 2.217 31.743 29.700 -0.290 0.000 1.252 101 E HN 0.082 nan 8.360 nan 0.000 0.446 102 Q N 1.619 121.198 119.800 -0.368 0.000 2.347 102 Q HA 0.245 4.585 4.340 -0.001 0.000 0.262 102 Q C -1.371 174.571 176.000 -0.097 0.000 0.980 102 Q CA 0.096 55.752 55.803 -0.245 0.000 0.867 102 Q CB 0.543 29.243 28.738 -0.064 0.000 1.242 102 Q HN 0.659 nan 8.270 nan 0.000 0.453 103 Y N 3.213 123.575 120.300 0.103 0.000 2.584 103 Y HA 0.369 4.919 4.550 -0.000 0.000 0.254 103 Y C -0.536 175.322 175.900 -0.069 0.000 1.177 103 Y CA -0.551 57.574 58.100 0.041 0.000 1.216 103 Y CB 0.788 39.270 38.460 0.036 0.000 1.172 103 Y HN 0.433 nan 8.280 nan 0.000 0.529 104 F N -0.095 119.933 119.950 0.130 0.000 2.563 104 F HA 0.625 5.152 4.527 -0.000 0.000 0.316 104 F C 0.805 176.671 175.800 0.109 0.000 1.076 104 F CA -1.303 56.767 58.000 0.116 0.000 0.921 104 F CB 1.444 40.487 39.000 0.073 0.000 1.209 104 F HN -0.096 nan 8.300 nan 0.000 0.462 105 G N 2.129 111.120 108.800 0.318 0.000 2.636 105 G HA2 0.282 4.241 3.960 -0.001 0.000 0.246 105 G HA3 0.282 4.241 3.960 -0.001 0.000 0.246 105 G C -1.782 173.273 174.900 0.259 0.000 1.216 105 G CA -0.983 44.241 45.100 0.207 0.000 0.854 105 G HN 0.467 nan 8.290 nan 0.000 0.572 106 P HA 0.088 nan 4.420 nan 0.000 0.222 106 P C 0.900 178.192 177.300 -0.013 0.000 1.147 106 P CA 1.432 64.572 63.100 0.066 0.000 0.790 106 P CB 0.121 31.812 31.700 -0.014 0.000 0.780 107 G N -1.690 106.985 108.800 -0.207 0.000 2.515 107 G HA2 0.119 4.078 3.960 -0.001 0.000 0.686 107 G HA3 0.119 4.078 3.960 -0.001 0.000 0.686 107 G C -1.317 173.285 174.900 -0.497 0.000 1.274 107 G CA -0.366 44.310 45.100 -0.706 0.000 0.874 107 G HN 0.262 nan 8.290 nan 0.000 0.631 108 T N 0.587 114.836 114.554 -0.508 0.000 3.335 108 T HA 0.531 4.880 4.350 -0.001 0.000 0.321 108 T C -0.100 174.386 174.700 -0.356 0.000 0.960 108 T CA -0.569 61.273 62.100 -0.428 0.000 1.034 108 T CB 0.557 69.297 68.868 -0.213 0.000 1.040 108 T HN 0.672 nan 8.240 nan 0.000 0.454 109 R N 4.197 124.353 120.500 -0.573 0.000 2.316 109 R HA 0.410 4.749 4.340 -0.001 0.000 0.314 109 R C -0.537 175.643 176.300 -0.199 0.000 1.069 109 R CA -0.305 55.587 56.100 -0.348 0.000 0.959 109 R CB 0.856 30.917 30.300 -0.398 0.000 0.987 109 R HN 0.602 nan 8.270 nan 0.000 0.446 110 L N 1.928 123.209 121.223 0.095 0.000 2.342 110 L HA 0.487 4.827 4.340 -0.001 0.000 0.271 110 L C -0.605 176.442 176.870 0.294 0.000 1.008 110 L CA -0.340 54.625 54.840 0.208 0.000 0.818 110 L CB 2.402 44.626 42.059 0.274 0.000 1.296 110 L HN 0.507 nan 8.230 nan 0.000 0.427 111 T N 2.551 117.267 114.554 0.269 0.000 3.011 111 T HA 0.354 4.703 4.350 -0.001 0.000 0.303 111 T C -0.977 173.809 174.700 0.143 0.000 0.997 111 T CA -0.347 61.849 62.100 0.161 0.000 1.007 111 T CB 1.639 70.485 68.868 -0.037 0.000 1.017 111 T HN 0.190 nan 8.240 nan 0.000 0.443 112 V N 3.447 123.453 119.914 0.153 0.000 2.364 112 V HA 0.614 4.733 4.120 -0.001 0.000 0.272 112 V C 0.621 176.821 176.094 0.177 0.000 1.036 112 V CA -0.403 61.981 62.300 0.140 0.000 0.880 112 V CB 1.341 33.232 31.823 0.113 0.000 0.991 112 V HN 0.916 nan 8.190 nan 0.000 0.460 113 T N 2.469 117.136 114.554 0.188 0.000 2.942 113 T HA 0.354 4.704 4.350 -0.001 0.000 0.289 113 T C 0.924 175.703 174.700 0.133 0.000 1.044 113 T CA -0.472 61.764 62.100 0.226 0.000 1.023 113 T CB 1.823 70.904 68.868 0.354 0.000 1.123 113 T HN 0.797 nan 8.240 nan 0.000 0.512 114 E N 0.733 120.990 120.200 0.096 0.000 2.158 114 E HA 0.051 4.400 4.350 -0.001 0.000 0.191 114 E C 0.085 176.715 176.600 0.050 0.000 0.982 114 E CA 0.515 56.949 56.400 0.056 0.000 0.823 114 E CB 0.320 30.038 29.700 0.030 0.000 0.766 114 E HN 0.490 nan 8.360 nan 0.000 0.468 115 D N -1.278 119.158 120.400 0.060 0.000 2.717 115 D HA 0.090 4.730 4.640 -0.001 0.000 0.223 115 D C 0.368 176.725 176.300 0.096 0.000 1.240 115 D CA -0.375 53.660 54.000 0.059 0.000 0.801 115 D CB 1.542 42.359 40.800 0.028 0.000 1.556 115 D HN -0.105 nan 8.370 nan 0.000 0.462 116 L N 1.818 123.115 121.223 0.124 0.000 2.291 116 L HA 0.027 4.366 4.340 -0.001 0.000 0.214 116 L C 2.206 179.229 176.870 0.255 0.000 1.120 116 L CA 0.637 55.592 54.840 0.193 0.000 0.799 116 L CB -0.088 42.106 42.059 0.225 0.000 0.925 116 L HN 0.276 nan 8.230 nan 0.000 0.446 117 K N 0.673 121.185 120.400 0.187 0.000 2.525 117 K HA -0.067 4.252 4.320 -0.001 0.000 0.192 117 K C 1.125 177.681 176.600 -0.074 0.000 1.029 117 K CA 0.340 56.716 56.287 0.148 0.000 1.029 117 K CB -0.022 32.465 32.500 -0.022 0.000 0.814 117 K HN 0.398 nan 8.250 nan 0.000 0.503 118 N N -0.361 118.316 118.700 -0.038 0.000 2.515 118 N HA -0.044 4.696 4.740 -0.001 0.000 0.185 118 N C -0.598 174.851 175.510 -0.102 0.000 1.109 118 N CA 0.023 53.007 53.050 -0.110 0.000 0.903 118 N CB 0.506 38.890 38.487 -0.172 0.000 0.969 118 N HN -0.123 nan 8.380 nan 0.000 0.450 119 V N 1.750 121.617 119.914 -0.078 0.000 2.406 119 V HA 0.268 4.387 4.120 -0.001 0.000 0.272 119 V C -0.674 175.245 176.094 -0.291 0.000 1.043 119 V CA -0.204 62.162 62.300 0.111 0.000 0.915 119 V CB 0.081 32.005 31.823 0.169 0.000 0.988 119 V HN 0.014 nan 8.190 nan 0.000 0.466 120 F N 6.464 126.550 119.950 0.227 0.000 2.540 120 F HA 0.606 5.133 4.527 -0.001 0.000 0.317 120 F C -2.129 173.485 175.800 -0.310 0.000 1.104 120 F CA -2.609 55.402 58.000 0.017 0.000 0.913 120 F CB 2.299 41.319 39.000 0.034 0.000 1.170 120 F HN 0.304 nan 8.300 nan 0.000 0.450 121 P HA 0.215 nan 4.420 nan 0.000 0.274 121 P C -2.755 174.280 177.300 -0.442 0.000 1.256 121 P CA -1.574 60.942 63.100 -0.974 0.000 0.795 121 P CB 0.313 31.720 31.700 -0.488 0.000 1.038 122 P HA 0.287 nan 4.420 nan 0.000 0.279 122 P C -0.657 176.615 177.300 -0.046 0.000 1.252 122 P CA -0.171 62.893 63.100 -0.060 0.000 0.811 122 P CB 0.926 32.581 31.700 -0.076 0.000 1.035 123 E N 0.214 120.426 120.200 0.021 0.000 2.151 123 E HA 0.425 4.775 4.350 -0.001 0.000 0.275 123 E C -0.873 175.740 176.600 0.022 0.000 0.936 123 E CA -0.953 55.449 56.400 0.004 0.000 0.777 123 E CB 1.617 31.320 29.700 0.005 0.000 1.108 123 E HN 0.147 nan 8.360 nan 0.000 0.401 124 V N 1.906 121.813 119.914 -0.011 0.000 2.448 124 V HA 0.687 4.806 4.120 -0.001 0.000 0.295 124 V C -0.436 175.638 176.094 -0.034 0.000 1.025 124 V CA -0.763 61.525 62.300 -0.020 0.000 0.859 124 V CB 1.489 33.270 31.823 -0.069 0.000 0.988 124 V HN 0.752 nan 8.190 nan 0.000 0.431 125 A N 4.377 127.196 122.820 -0.002 0.000 2.359 125 A HA 0.809 5.128 4.320 -0.001 0.000 0.303 125 A C -0.811 176.750 177.584 -0.038 0.000 1.066 125 A CA -0.540 51.452 52.037 -0.075 0.000 0.730 125 A CB 1.631 20.564 19.000 -0.111 0.000 1.211 125 A HN 0.617 nan 8.150 nan 0.000 0.439 126 V N 2.665 122.508 119.914 -0.118 0.000 2.546 126 V HA 0.382 4.501 4.120 -0.001 0.000 0.284 126 V C -0.740 175.270 176.094 -0.139 0.000 1.050 126 V CA 0.266 62.560 62.300 -0.010 0.000 0.981 126 V CB 0.656 32.481 31.823 0.003 0.000 0.990 126 V HN 0.680 nan 8.190 nan 0.000 0.474 127 F N 2.752 122.720 119.950 0.029 0.000 2.444 127 F HA 0.452 4.978 4.527 -0.001 0.000 0.342 127 F C 0.623 176.367 175.800 -0.093 0.000 1.121 127 F CA -0.635 57.358 58.000 -0.013 0.000 0.997 127 F CB 1.382 40.374 39.000 -0.013 0.000 1.130 127 F HN 0.464 nan 8.300 nan 0.000 0.454 128 E N 4.691 124.907 120.200 0.025 0.000 2.301 128 E HA 0.244 4.593 4.350 -0.001 0.000 0.275 128 E C -2.141 174.318 176.600 -0.234 0.000 1.030 128 E CA -1.871 54.418 56.400 -0.184 0.000 0.852 128 E CB 0.559 30.280 29.700 0.035 0.000 1.060 128 E HN 0.262 nan 8.360 nan 0.000 0.401 129 P HA -0.052 nan 4.420 nan 0.000 0.269 129 P C -0.539 176.649 177.300 -0.185 0.000 1.209 129 P CA -0.178 62.673 63.100 -0.415 0.000 0.776 129 P CB 0.620 31.895 31.700 -0.708 0.000 0.876 130 S N 0.284 115.925 115.700 -0.098 0.000 2.580 130 S HA 0.079 4.548 4.470 -0.001 0.000 0.274 130 S C 1.080 175.689 174.600 0.014 0.000 1.329 130 S CA -0.448 57.741 58.200 -0.017 0.000 1.036 130 S CB 0.544 63.736 63.200 -0.013 0.000 0.919 130 S HN 0.570 nan 8.310 nan 0.000 0.515 131 E N 1.422 121.656 120.200 0.057 0.000 2.515 131 E HA 0.052 4.401 4.350 -0.001 0.000 0.201 131 E C 1.412 178.045 176.600 0.055 0.000 1.071 131 E CA 0.706 57.153 56.400 0.078 0.000 0.880 131 E CB -0.296 29.456 29.700 0.087 0.000 0.828 131 E HN 0.727 nan 8.360 nan 0.000 0.540 132 A N 1.461 124.301 122.820 0.034 0.000 1.911 132 A HA -0.093 4.226 4.320 -0.001 0.000 0.212 132 A C 2.162 179.774 177.584 0.046 0.000 1.189 132 A CA 0.878 52.929 52.037 0.024 0.000 0.639 132 A CB -0.299 18.700 19.000 -0.002 0.000 0.839 132 A HN 0.314 nan 8.150 nan 0.000 0.449 133 E N 0.201 120.422 120.200 0.036 0.000 2.051 133 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 133 E C 1.851 178.491 176.600 0.067 0.000 0.991 133 E CA 1.460 57.891 56.400 0.051 0.000 0.799 133 E CB -0.247 29.449 29.700 -0.006 0.000 0.748 133 E HN 0.619 nan 8.360 nan 0.000 0.449 134 I N 1.290 121.892 120.570 0.054 0.000 2.118 134 I HA -0.289 3.881 4.170 -0.001 0.000 0.241 134 I C 2.379 178.547 176.117 0.085 0.000 1.070 134 I CA 1.658 63.002 61.300 0.073 0.000 1.327 134 I CB -0.355 37.709 38.000 0.107 0.000 1.034 134 I HN 0.151 nan 8.210 nan 0.000 0.405 135 S N -1.194 114.562 115.700 0.094 0.000 2.851 135 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 135 S C 1.252 175.941 174.600 0.149 0.000 0.958 135 S CA 0.393 58.651 58.200 0.097 0.000 0.990 135 S CB -0.651 62.594 63.200 0.076 0.000 0.790 135 S HN 0.605 nan 8.310 nan 0.000 0.509 136 H N -0.037 119.042 119.070 0.014 0.000 2.998 136 H HA 0.074 4.629 4.556 -0.001 0.000 0.223 136 H C 1.002 176.333 175.328 0.005 0.000 0.906 136 H CA 0.967 57.020 56.048 0.007 0.000 1.014 136 H CB 0.661 30.424 29.762 0.002 0.000 1.389 136 H HN 0.607 nan 8.280 nan 0.000 0.467 137 T N -1.188 113.334 114.554 -0.052 0.000 2.975 137 T HA 0.086 4.436 4.350 -0.001 0.000 0.261 137 T C 0.424 175.100 174.700 -0.040 0.000 0.984 137 T CA -0.116 61.918 62.100 -0.110 0.000 0.911 137 T CB 0.740 69.552 68.868 -0.094 0.000 1.127 137 T HN 0.116 nan 8.240 nan 0.000 0.514 138 Q N 0.934 120.737 119.800 0.005 0.000 2.481 138 Q HA -0.128 4.211 4.340 -0.001 0.000 0.272 138 Q C -0.472 175.546 176.000 0.031 0.000 1.157 138 Q CA 1.000 56.820 55.803 0.029 0.000 0.935 138 Q CB -1.352 27.401 28.738 0.024 0.000 1.338 138 Q HN 0.564 nan 8.270 nan 0.000 0.494 139 K N -0.616 119.794 120.400 0.017 0.000 2.346 139 K HA 0.885 5.204 4.320 -0.001 0.000 0.238 139 K C -0.441 176.155 176.600 -0.007 0.000 1.039 139 K CA -0.437 55.853 56.287 0.004 0.000 0.861 139 K CB 2.018 34.499 32.500 -0.030 0.000 1.278 139 K HN 0.064 nan 8.250 nan 0.000 0.460 140 A N 0.773 123.566 122.820 -0.045 0.000 2.442 140 A HA 0.507 4.826 4.320 -0.001 0.000 0.284 140 A C -1.064 176.367 177.584 -0.254 0.000 1.058 140 A CA -0.612 51.333 52.037 -0.153 0.000 0.738 140 A CB 0.861 19.792 19.000 -0.114 0.000 1.242 140 A HN 0.485 nan 8.150 nan 0.000 0.421 141 T N 3.267 117.645 114.554 -0.294 0.000 2.758 141 T HA 0.564 4.913 4.350 -0.001 0.000 0.285 141 T C -0.097 174.376 174.700 -0.380 0.000 0.981 141 T CA -0.178 61.743 62.100 -0.299 0.000 0.965 141 T CB 0.662 69.410 68.868 -0.199 0.000 0.927 141 T HN 0.471 nan 8.240 nan 0.000 0.448 142 L N 3.058 124.023 121.223 -0.429 0.000 2.334 142 L HA 0.634 4.973 4.340 -0.001 0.000 0.277 142 L C -0.290 176.529 176.870 -0.085 0.000 1.075 142 L CA -0.897 53.748 54.840 -0.326 0.000 0.804 142 L CB 1.330 43.149 42.059 -0.399 0.000 1.174 142 L HN 0.344 nan 8.230 nan 0.000 0.438 143 V N 1.801 121.788 119.914 0.121 0.000 2.495 143 V HA 0.303 4.422 4.120 -0.001 0.000 0.298 143 V C -0.495 175.854 176.094 0.425 0.000 1.031 143 V CA -0.638 61.807 62.300 0.241 0.000 0.871 143 V CB 1.895 33.760 31.823 0.070 0.000 0.988 143 V HN 0.860 nan 8.190 nan 0.000 0.432 144 c N 6.266 125.129 118.600 0.437 0.000 2.355 144 c HA 0.782 5.352 4.570 -0.001 0.000 0.332 144 c C -0.423 173.775 174.090 0.179 0.000 1.255 144 c CA -0.467 55.989 56.329 0.211 0.000 1.792 144 c CB 0.530 42.963 42.510 -0.128 0.000 2.300 144 c HN 0.788 nan 8.230 nan 0.000 0.515 145 L N 5.678 127.015 121.223 0.189 0.000 2.417 145 L HA 0.534 4.873 4.340 -0.001 0.000 0.259 145 L C 0.327 177.286 176.870 0.149 0.000 1.023 145 L CA 0.177 55.126 54.840 0.182 0.000 0.901 145 L CB 0.924 43.144 42.059 0.268 0.000 1.227 145 L HN 0.855 nan 8.230 nan 0.000 0.454 146 A N 2.601 125.510 122.820 0.148 0.000 2.350 146 A HA 0.680 4.999 4.320 -0.001 0.000 0.293 146 A C 0.169 177.966 177.584 0.356 0.000 1.231 146 A CA 0.021 52.174 52.037 0.193 0.000 0.883 146 A CB -0.238 18.835 19.000 0.121 0.000 1.133 146 A HN 0.609 nan 8.150 nan 0.000 0.533 147 T N -0.855 113.861 114.554 0.271 0.000 2.906 147 T HA 0.681 5.030 4.350 -0.001 0.000 0.295 147 T C 0.678 175.445 174.700 0.112 0.000 1.061 147 T CA -0.041 62.153 62.100 0.156 0.000 1.000 147 T CB 1.567 70.476 68.868 0.069 0.000 1.103 147 T HN 2.198 nan 8.240 nan 0.000 0.486 148 G N 1.180 109.946 108.800 -0.055 0.000 2.141 148 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.242 148 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.242 148 G C -0.131 174.770 174.900 0.003 0.000 0.982 148 G CA 0.098 45.139 45.100 -0.099 0.000 0.662 148 G HN 1.320 nan 8.290 nan 0.000 0.527 149 F N -0.658 119.345 119.950 0.089 0.000 2.385 149 F HA 0.831 5.357 4.527 -0.001 0.000 0.336 149 F C -0.220 175.822 175.800 0.403 0.000 1.100 149 F CA -2.238 55.843 58.000 0.136 0.000 1.116 149 F CB 1.015 40.035 39.000 0.033 0.000 1.166 149 F HN 0.151 nan 8.300 nan 0.000 0.511 150 Y N 4.327 124.928 120.300 0.501 0.000 2.442 150 Y HA 0.486 5.035 4.550 -0.001 0.000 0.330 150 Y C -2.877 173.326 175.900 0.505 0.000 1.100 150 Y CA -2.535 55.859 58.100 0.490 0.000 1.034 150 Y CB 2.456 41.141 38.460 0.375 0.000 1.285 150 Y HN 0.520 nan 8.280 nan 0.000 0.440 151 P HA 0.100 nan 4.420 nan 0.000 0.277 151 P C -0.382 176.880 177.300 -0.064 0.000 1.271 151 P CA -0.017 62.684 63.100 -0.665 0.000 0.795 151 P CB 0.896 31.989 31.700 -1.012 0.000 1.101 152 D N -1.862 118.408 120.400 -0.217 0.000 2.396 152 D HA -0.089 4.551 4.640 -0.001 0.000 0.255 152 D C -0.101 176.241 176.300 0.070 0.000 1.224 152 D CA 0.230 54.268 54.000 0.063 0.000 0.894 152 D CB -1.259 39.265 40.800 -0.461 0.000 0.939 152 D HN 0.219 nan 8.370 nan 0.000 0.506 153 H N 0.618 119.674 119.070 -0.023 0.000 3.205 153 H HA 0.350 4.906 4.556 -0.001 0.000 0.262 153 H C 0.119 175.287 175.328 -0.267 0.000 1.333 153 H CA -0.679 55.253 56.048 -0.194 0.000 1.499 153 H CB -0.352 29.233 29.762 -0.294 0.000 1.609 153 H HN 0.070 nan 8.280 nan 0.000 0.498 154 V N 0.710 120.556 119.914 -0.113 0.000 2.711 154 V HA 0.407 4.526 4.120 -0.001 0.000 0.304 154 V C -0.130 175.915 176.094 -0.082 0.000 1.097 154 V CA -1.067 61.131 62.300 -0.169 0.000 0.906 154 V CB 2.614 34.194 31.823 -0.406 0.000 1.015 154 V HN 0.418 nan 8.190 nan 0.000 0.427 155 E N 3.547 123.723 120.200 -0.040 0.000 2.102 155 E HA 0.567 4.916 4.350 -0.001 0.000 0.263 155 E C -1.037 175.566 176.600 0.006 0.000 0.894 155 E CA -0.460 55.964 56.400 0.040 0.000 0.746 155 E CB 2.256 32.040 29.700 0.138 0.000 1.129 155 E HN 0.762 nan 8.360 nan 0.000 0.416 156 L N 3.145 124.368 121.223 -0.001 0.000 2.307 156 L HA 0.477 4.816 4.340 -0.001 0.000 0.282 156 L C -0.590 176.275 176.870 -0.008 0.000 1.051 156 L CA -0.082 54.737 54.840 -0.034 0.000 0.804 156 L CB 0.914 42.937 42.059 -0.060 0.000 1.197 156 L HN 0.544 nan 8.230 nan 0.000 0.431 157 S N 2.194 117.881 115.700 -0.021 0.000 2.541 157 S HA 0.533 5.002 4.470 -0.001 0.000 0.271 157 S C -1.585 172.978 174.600 -0.061 0.000 1.133 157 S CA -0.848 57.332 58.200 -0.033 0.000 0.876 157 S CB 0.907 64.121 63.200 0.024 0.000 1.105 157 S HN 0.553 nan 8.310 nan 0.000 0.470 158 W N 1.185 122.385 121.300 -0.167 0.000 2.469 158 W HA 0.670 5.329 4.660 -0.001 0.000 0.320 158 W C -1.228 175.170 176.519 -0.202 0.000 1.086 158 W CA -0.091 57.213 57.345 -0.068 0.000 1.211 158 W CB 1.239 30.649 29.460 -0.083 0.000 1.298 158 W HN 0.666 nan 8.180 nan 0.000 0.525 159 W N 3.538 124.995 121.300 0.262 0.000 2.538 159 W HA 0.589 5.249 4.660 -0.001 0.000 0.322 159 W C -1.186 175.444 176.519 0.185 0.000 1.028 159 W CA -0.923 56.530 57.345 0.179 0.000 1.228 159 W CB 1.197 30.726 29.460 0.115 0.000 1.356 159 W HN -0.190 nan 8.180 nan 0.000 0.452 160 V N 5.022 125.123 119.914 0.311 0.000 2.378 160 V HA 0.229 4.348 4.120 -0.001 0.000 0.288 160 V C -0.141 176.074 176.094 0.202 0.000 1.016 160 V CA -1.174 61.236 62.300 0.184 0.000 0.840 160 V CB 1.208 33.120 31.823 0.149 0.000 0.994 160 V HN 0.682 nan 8.190 nan 0.000 0.431 161 N N 4.336 123.155 118.700 0.198 0.000 2.714 161 N HA -0.212 4.527 4.740 -0.001 0.000 0.253 161 N C 1.218 176.871 175.510 0.237 0.000 1.024 161 N CA 1.422 54.599 53.050 0.211 0.000 0.726 161 N CB -1.069 37.504 38.487 0.142 0.000 0.908 161 N HN 1.492 nan 8.380 nan 0.000 0.542 162 G N -1.488 107.508 108.800 0.326 0.000 2.189 162 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.267 162 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.267 162 G C 0.058 175.285 174.900 0.546 0.000 0.975 162 G CA 1.050 46.348 45.100 0.331 0.000 0.644 162 G HN 0.562 nan 8.290 nan 0.000 0.537 163 K N 0.368 121.052 120.400 0.472 0.000 2.221 163 K HA 0.408 4.727 4.320 -0.001 0.000 0.258 163 K C -0.260 176.343 176.600 0.006 0.000 0.944 163 K CA -0.677 55.800 56.287 0.316 0.000 0.823 163 K CB 1.732 34.328 32.500 0.160 0.000 1.113 163 K HN 0.218 nan 8.250 nan 0.000 0.431 164 E N 3.606 123.467 120.200 -0.565 0.000 1.932 164 E HA 0.064 4.413 4.350 -0.001 0.000 0.275 164 E C -0.253 176.134 176.600 -0.355 0.000 1.159 164 E CA -0.546 55.231 56.400 -1.039 0.000 0.905 164 E CB 0.461 29.245 29.700 -1.527 0.000 1.059 164 E HN 0.378 nan 8.360 nan 0.000 0.400 165 V N 2.508 122.286 119.914 -0.227 0.000 2.881 165 V HA 0.159 4.279 4.120 -0.001 0.000 0.303 165 V C 0.506 176.508 176.094 -0.154 0.000 1.070 165 V CA -0.041 62.204 62.300 -0.092 0.000 1.074 165 V CB 1.353 33.140 31.823 -0.059 0.000 1.012 165 V HN 0.759 nan 8.190 nan 0.000 0.482 166 H N 0.877 119.893 119.070 -0.090 0.000 3.266 166 H HA 0.251 4.806 4.556 -0.001 0.000 0.246 166 H C 1.193 176.480 175.328 -0.069 0.000 0.998 166 H CA 0.569 56.577 56.048 -0.066 0.000 1.152 166 H CB 1.152 30.877 29.762 -0.061 0.000 1.466 166 H HN 0.729 nan 8.280 nan 0.000 0.481 167 S N -0.159 115.550 115.700 0.015 0.000 2.549 167 S HA 0.322 4.792 4.470 -0.001 0.000 0.279 167 S C 1.273 175.811 174.600 -0.103 0.000 1.321 167 S CA 0.840 59.015 58.200 -0.041 0.000 1.054 167 S CB 0.332 63.501 63.200 -0.052 0.000 0.899 167 S HN 0.745 nan 8.310 nan 0.000 0.497 168 G N 2.688 111.422 108.800 -0.110 0.000 2.159 168 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.256 168 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.256 168 G C -0.044 174.726 174.900 -0.216 0.000 0.977 168 G CA 0.170 45.175 45.100 -0.158 0.000 0.652 168 G HN 0.968 nan 8.290 nan 0.000 0.531 169 V N -0.013 119.795 119.914 -0.176 0.000 2.483 169 V HA 0.691 4.810 4.120 -0.001 0.000 0.295 169 V C 0.355 176.407 176.094 -0.070 0.000 1.035 169 V CA -0.592 61.596 62.300 -0.187 0.000 0.896 169 V CB 1.804 33.538 31.823 -0.148 0.000 0.986 169 V HN 0.441 nan 8.190 nan 0.000 0.447 170 C N 3.482 122.761 119.300 -0.035 0.000 2.482 170 C HA 0.787 5.246 4.460 -0.001 0.000 0.317 170 C C 0.100 175.144 174.990 0.089 0.000 1.197 170 C CA -0.053 58.977 59.018 0.019 0.000 1.432 170 C CB 1.501 29.238 27.740 -0.004 0.000 2.062 170 C HN 0.977 nan 8.230 nan 0.000 0.471 171 T N 3.875 118.484 114.554 0.091 0.000 2.879 171 T HA 0.267 4.616 4.350 -0.001 0.000 0.290 171 T C -1.032 173.720 174.700 0.088 0.000 0.993 171 T CA -0.371 61.796 62.100 0.113 0.000 0.975 171 T CB 1.048 69.987 68.868 0.118 0.000 0.981 171 T HN 0.660 nan 8.240 nan 0.000 0.439 172 D N 4.497 124.951 120.400 0.090 0.000 2.752 172 D HA -0.018 4.621 4.640 -0.001 0.000 0.225 172 D C -1.311 175.039 176.300 0.083 0.000 1.104 172 D CA -0.864 53.185 54.000 0.082 0.000 0.832 172 D CB 0.978 41.835 40.800 0.095 0.000 1.161 172 D HN 0.247 nan 8.370 nan 0.000 0.505 173 P HA -0.081 nan 4.420 nan 0.000 0.220 173 P C 0.097 177.444 177.300 0.078 0.000 1.148 173 P CA 1.042 64.182 63.100 0.067 0.000 0.803 173 P CB 0.521 32.253 31.700 0.053 0.000 0.782 174 E N -1.563 118.690 120.200 0.089 0.000 2.335 174 E HA 0.308 4.657 4.350 -0.001 0.000 0.280 174 E C -2.635 174.044 176.600 0.132 0.000 0.918 174 E CA -2.455 54.006 56.400 0.102 0.000 0.765 174 E CB 1.403 31.158 29.700 0.091 0.000 1.218 174 E HN -0.200 nan 8.360 nan 0.000 0.425 175 P HA -0.030 nan 4.420 nan 0.000 0.272 175 P C -1.173 176.274 177.300 0.244 0.000 1.225 175 P CA -0.056 63.190 63.100 0.244 0.000 0.800 175 P CB 0.380 32.234 31.700 0.256 0.000 0.894 176 L N 0.691 122.059 121.223 0.241 0.000 2.404 176 L HA 0.307 4.646 4.340 -0.001 0.000 0.272 176 L C -0.306 176.609 176.870 0.075 0.000 0.980 176 L CA -0.446 54.483 54.840 0.148 0.000 0.836 176 L CB 1.175 43.283 42.059 0.080 0.000 1.238 176 L HN 0.125 nan 8.230 nan 0.000 0.408 177 K N 4.004 124.409 120.400 0.008 0.000 2.447 177 K HA 0.047 4.366 4.320 -0.001 0.000 0.281 177 K C 0.529 177.032 176.600 -0.163 0.000 1.031 177 K CA 0.099 56.252 56.287 -0.222 0.000 1.019 177 K CB 0.854 33.225 32.500 -0.215 0.000 0.918 177 K HN 0.688 nan 8.250 nan 0.000 0.476 178 E N 1.699 121.773 120.200 -0.210 0.000 2.152 178 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 178 E C 0.250 176.778 176.600 -0.119 0.000 0.983 178 E CA 0.922 57.234 56.400 -0.148 0.000 0.818 178 E CB 0.286 29.888 29.700 -0.163 0.000 0.758 178 E HN 0.503 nan 8.360 nan 0.000 0.467 179 Q N -0.383 119.337 119.800 -0.133 0.000 3.090 179 Q HA 0.240 4.579 4.340 -0.001 0.000 0.241 179 Q C -2.646 173.296 176.000 -0.096 0.000 0.958 179 Q CA -1.929 53.815 55.803 -0.098 0.000 0.715 179 Q CB 1.204 29.890 28.738 -0.088 0.000 1.298 179 Q HN -0.131 nan 8.270 nan 0.000 0.468 180 P HA -0.203 nan 4.420 nan 0.000 0.222 180 P C 1.091 178.365 177.300 -0.044 0.000 1.139 180 P CA 2.034 65.098 63.100 -0.060 0.000 0.790 180 P CB 0.183 31.863 31.700 -0.033 0.000 0.757 181 A N -0.863 121.930 122.820 -0.045 0.000 1.897 181 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 181 A C 1.087 178.651 177.584 -0.032 0.000 1.181 181 A CA 0.748 52.766 52.037 -0.032 0.000 0.620 181 A CB -1.131 17.851 19.000 -0.031 0.000 0.821 181 A HN 0.223 nan 8.150 nan 0.000 0.443 182 L N -0.442 120.752 121.223 -0.049 0.000 2.312 182 L HA 0.331 4.670 4.340 -0.001 0.000 0.281 182 L C 0.883 177.725 176.870 -0.046 0.000 1.070 182 L CA -0.636 54.175 54.840 -0.047 0.000 0.805 182 L CB 0.372 42.395 42.059 -0.061 0.000 1.174 182 L HN 0.346 nan 8.230 nan 0.000 0.434 183 N N 0.219 118.910 118.700 -0.015 0.000 2.467 183 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 183 N C 0.107 175.642 175.510 0.041 0.000 1.106 183 N CA 0.436 53.501 53.050 0.025 0.000 0.892 183 N CB -0.028 38.489 38.487 0.050 0.000 0.969 183 N HN 0.778 nan 8.380 nan 0.000 0.454 184 D N -0.091 120.282 120.400 -0.045 0.000 2.462 184 D HA 0.069 4.709 4.640 -0.001 0.000 0.221 184 D C -0.213 175.893 176.300 -0.324 0.000 1.173 184 D CA -0.177 53.721 54.000 -0.171 0.000 0.831 184 D CB 0.589 41.267 40.800 -0.202 0.000 1.001 184 D HN 0.130 nan 8.370 nan 0.000 0.499 185 S N 0.363 115.941 115.700 -0.202 0.000 2.560 185 S HA 0.089 4.558 4.470 -0.001 0.000 0.276 185 S C 0.561 174.993 174.600 -0.279 0.000 1.350 185 S CA -0.158 57.897 58.200 -0.242 0.000 1.024 185 S CB 0.620 63.669 63.200 -0.251 0.000 0.864 185 S HN 0.118 nan 8.310 nan 0.000 0.536 186 R N 1.091 121.451 120.500 -0.233 0.000 2.528 186 R HA 0.429 4.768 4.340 -0.001 0.000 0.271 186 R C -1.008 175.051 176.300 -0.402 0.000 1.056 186 R CA -0.302 55.706 56.100 -0.153 0.000 1.117 186 R CB 0.508 30.739 30.300 -0.115 0.000 1.085 186 R HN 0.620 nan 8.270 nan 0.000 0.530 187 Y N -0.447 119.619 120.300 -0.390 0.000 2.528 187 Y HA 0.642 5.192 4.550 -0.001 0.000 0.335 187 Y C 0.125 175.422 175.900 -1.005 0.000 1.093 187 Y CA -0.886 56.847 58.100 -0.612 0.000 1.134 187 Y CB 2.044 40.169 38.460 -0.558 0.000 1.253 187 Y HN 0.590 nan 8.280 nan 0.000 0.478 188 A N 1.931 124.561 122.820 -0.317 0.000 2.435 188 A HA 0.808 5.128 4.320 -0.001 0.000 0.304 188 A C -2.211 175.506 177.584 0.222 0.000 1.064 188 A CA -0.650 51.339 52.037 -0.080 0.000 0.727 188 A CB 1.568 20.553 19.000 -0.024 0.000 1.284 188 A HN 0.604 nan 8.150 nan 0.000 0.415 189 L N 1.863 123.321 121.223 0.392 0.000 2.439 189 L HA 0.695 5.035 4.340 -0.001 0.000 0.270 189 L C -0.062 176.924 176.870 0.195 0.000 0.972 189 L CA 0.067 55.095 54.840 0.312 0.000 0.836 189 L CB 1.990 44.269 42.059 0.367 0.000 1.255 189 L HN 0.891 nan 8.230 nan 0.000 0.404 190 S N 2.969 118.753 115.700 0.141 0.000 2.509 190 S HA 0.903 5.373 4.470 -0.001 0.000 0.297 190 S C -0.487 174.195 174.600 0.137 0.000 1.118 190 S CA -0.404 57.867 58.200 0.119 0.000 1.074 190 S CB 1.738 64.983 63.200 0.076 0.000 1.038 190 S HN 0.822 nan 8.310 nan 0.000 0.498 191 S N 1.474 117.288 115.700 0.190 0.000 2.569 191 S HA 0.708 5.178 4.470 -0.001 0.000 0.280 191 S C -1.412 173.428 174.600 0.401 0.000 1.111 191 S CA -0.929 57.449 58.200 0.296 0.000 0.887 191 S CB 1.125 64.548 63.200 0.372 0.000 1.095 191 S HN 0.838 nan 8.310 nan 0.000 0.476 192 R N 1.849 122.506 120.500 0.262 0.000 2.476 192 R HA 0.545 4.885 4.340 -0.001 0.000 0.305 192 R C -1.523 174.558 176.300 -0.366 0.000 0.965 192 R CA -0.733 55.376 56.100 0.016 0.000 0.867 192 R CB 1.637 31.911 30.300 -0.044 0.000 1.176 192 R HN 0.444 nan 8.270 nan 0.000 0.447 193 L N 3.023 123.686 121.223 -0.933 0.000 2.280 193 L HA 0.495 4.834 4.340 -0.001 0.000 0.287 193 L C -0.608 175.901 176.870 -0.603 0.000 1.023 193 L CA -0.412 53.794 54.840 -1.057 0.000 0.819 193 L CB 1.040 42.018 42.059 -1.801 0.000 1.212 193 L HN 0.564 nan 8.230 nan 0.000 0.420 194 R N 4.945 125.216 120.500 -0.381 0.000 2.338 194 R HA 0.772 5.111 4.340 -0.001 0.000 0.317 194 R C -0.964 175.220 176.300 -0.193 0.000 0.968 194 R CA -0.492 55.453 56.100 -0.258 0.000 0.849 194 R CB 1.145 31.334 30.300 -0.185 0.000 1.128 194 R HN 0.635 nan 8.270 nan 0.000 0.448 195 V N 0.771 120.608 119.914 -0.127 0.000 3.221 195 V HA 0.693 4.813 4.120 -0.001 0.000 0.305 195 V C -0.222 175.892 176.094 0.034 0.000 1.263 195 V CA -0.674 61.603 62.300 -0.038 0.000 1.048 195 V CB 1.399 33.290 31.823 0.114 0.000 1.203 195 V HN 0.849 nan 8.190 nan 0.000 0.476 196 S N -0.332 115.442 115.700 0.123 0.000 2.616 196 S HA 0.699 5.168 4.470 -0.001 0.000 0.277 196 S C 1.197 175.936 174.600 0.233 0.000 1.234 196 S CA 0.011 58.295 58.200 0.141 0.000 1.028 196 S CB 1.252 64.526 63.200 0.123 0.000 0.988 196 S HN 1.816 nan 8.310 nan 0.000 0.522 197 A N 2.360 125.283 122.820 0.172 0.000 1.869 197 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 197 A C 2.472 180.194 177.584 0.229 0.000 1.203 197 A CA 2.909 55.067 52.037 0.201 0.000 0.638 197 A CB -2.357 16.723 19.000 0.134 0.000 0.831 197 A HN 1.375 nan 8.150 nan 0.000 0.450 198 T N -3.336 111.330 114.554 0.186 0.000 2.737 198 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 198 T C 1.715 176.541 174.700 0.210 0.000 1.040 198 T CA 1.704 63.903 62.100 0.164 0.000 1.142 198 T CB -0.557 68.394 68.868 0.140 0.000 0.861 198 T HN 0.372 nan 8.240 nan 0.000 0.456 199 F N 0.431 120.474 119.950 0.156 0.000 2.163 199 F HA 0.137 4.663 4.527 -0.001 0.000 0.297 199 F C 2.364 178.355 175.800 0.319 0.000 1.094 199 F CA 0.868 58.989 58.000 0.202 0.000 1.290 199 F CB -0.255 38.867 39.000 0.203 0.000 1.017 199 F HN 0.282 nan 8.300 nan 0.000 0.483 200 W N 1.271 122.741 121.300 0.284 0.000 2.402 200 W HA -0.173 4.486 4.660 -0.001 0.000 0.286 200 W C 1.549 178.135 176.519 0.111 0.000 1.221 200 W CA 1.227 58.688 57.345 0.194 0.000 1.257 200 W CB -0.367 29.130 29.460 0.062 0.000 1.120 200 W HN 0.154 nan 8.180 nan 0.000 0.551 201 Q N 0.277 120.038 119.800 -0.066 0.000 2.369 201 Q HA -0.136 4.203 4.340 -0.001 0.000 0.206 201 Q C 0.425 176.303 176.000 -0.204 0.000 0.963 201 Q CA 0.512 56.200 55.803 -0.192 0.000 0.894 201 Q CB -0.280 28.447 28.738 -0.019 0.000 0.965 201 Q HN -0.014 nan 8.270 nan 0.000 0.475 202 N N 1.050 119.637 118.700 -0.188 0.000 2.439 202 N HA 0.071 4.811 4.740 -0.001 0.000 0.243 202 N C -2.218 173.174 175.510 -0.196 0.000 1.088 202 N CA -2.014 50.925 53.050 -0.185 0.000 0.940 202 N CB 1.150 39.511 38.487 -0.208 0.000 1.180 202 N HN -0.154 nan 8.380 nan 0.000 0.505 203 P HA -0.116 nan 4.420 nan 0.000 0.231 203 P C 1.187 178.455 177.300 -0.052 0.000 1.158 203 P CA 0.468 63.506 63.100 -0.103 0.000 0.763 203 P CB 0.196 31.831 31.700 -0.107 0.000 0.805 204 R N 0.430 120.881 120.500 -0.082 0.000 2.096 204 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 204 R C 0.212 176.509 176.300 -0.004 0.000 1.127 204 R CA 1.113 57.180 56.100 -0.054 0.000 0.968 204 R CB -0.866 29.388 30.300 -0.077 0.000 0.861 204 R HN 0.212 nan 8.270 nan 0.000 0.440 205 N N 1.472 120.107 118.700 -0.108 0.000 2.518 205 N HA -0.050 4.689 4.740 -0.001 0.000 0.266 205 N C -0.442 175.024 175.510 -0.074 0.000 1.196 205 N CA 0.289 53.203 53.050 -0.226 0.000 0.947 205 N CB 0.513 38.624 38.487 -0.626 0.000 1.098 205 N HN 0.294 nan 8.380 nan 0.000 0.450 206 H N 1.845 120.738 119.070 -0.294 0.000 2.489 206 H HA 0.357 4.912 4.556 -0.001 0.000 0.343 206 H C -1.251 173.770 175.328 -0.511 0.000 1.086 206 H CA -0.572 55.285 56.048 -0.317 0.000 1.198 206 H CB 0.600 30.346 29.762 -0.027 0.000 1.490 206 H HN 0.315 nan 8.280 nan 0.000 0.504 207 F N 4.349 123.921 119.950 -0.630 0.000 2.460 207 F HA 0.424 4.950 4.527 -0.001 0.000 0.341 207 F C 0.379 175.883 175.800 -0.493 0.000 1.130 207 F CA -0.756 57.087 58.000 -0.261 0.000 0.962 207 F CB 1.444 40.505 39.000 0.102 0.000 1.171 207 F HN 0.298 nan 8.300 nan 0.000 0.436 208 R N 2.734 123.199 120.500 -0.058 0.000 2.513 208 R HA 0.631 4.970 4.340 -0.001 0.000 0.301 208 R C -1.583 174.721 176.300 0.006 0.000 0.968 208 R CA -0.472 55.591 56.100 -0.063 0.000 0.872 208 R CB 1.688 32.022 30.300 0.057 0.000 1.177 208 R HN 0.867 nan 8.270 nan 0.000 0.444 209 c N 3.639 122.100 118.600 -0.232 0.000 2.341 209 c HA 0.462 5.032 4.570 -0.001 0.000 0.338 209 c C -0.436 173.502 174.090 -0.254 0.000 1.257 209 c CA -0.164 55.859 56.329 -0.510 0.000 1.883 209 c CB 1.205 43.253 42.510 -0.769 0.000 2.334 209 c HN 0.862 nan 8.230 nan 0.000 0.524 210 Q N 3.373 123.060 119.800 -0.188 0.000 2.347 210 Q HA 0.720 5.060 4.340 -0.001 0.000 0.271 210 Q C -1.738 174.198 176.000 -0.107 0.000 1.064 210 Q CA -0.499 55.247 55.803 -0.095 0.000 0.800 210 Q CB 2.125 30.871 28.738 0.014 0.000 1.304 210 Q HN 0.661 nan 8.270 nan 0.000 0.438 211 V N 3.352 123.198 119.914 -0.113 0.000 2.447 211 V HA 0.218 4.337 4.120 -0.001 0.000 0.292 211 V C -0.759 175.264 176.094 -0.118 0.000 1.021 211 V CA -0.795 61.431 62.300 -0.124 0.000 0.850 211 V CB 1.543 33.272 31.823 -0.157 0.000 1.005 211 V HN 0.711 nan 8.190 nan 0.000 0.426 212 Q N 4.140 123.865 119.800 -0.124 0.000 2.361 212 Q HA 0.382 4.721 4.340 -0.001 0.000 0.250 212 Q C -1.157 174.669 176.000 -0.290 0.000 1.023 212 Q CA 0.011 55.682 55.803 -0.219 0.000 0.915 212 Q CB 0.682 29.288 28.738 -0.220 0.000 1.238 212 Q HN 0.593 nan 8.270 nan 0.000 0.451 213 F N 4.694 124.382 119.950 -0.436 0.000 2.404 213 F HA 0.455 4.982 4.527 -0.001 0.000 0.339 213 F C -1.468 174.029 175.800 -0.505 0.000 1.105 213 F CA -0.805 56.968 58.000 -0.377 0.000 1.087 213 F CB 0.693 39.554 39.000 -0.233 0.000 1.143 213 F HN 0.495 nan 8.300 nan 0.000 0.491 214 Y N 4.836 124.520 120.300 -1.026 0.000 2.342 214 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 214 Y C 0.573 175.759 175.900 -1.191 0.000 0.965 214 Y CA -0.257 57.323 58.100 -0.867 0.000 1.159 214 Y CB 1.379 39.444 38.460 -0.658 0.000 1.157 214 Y HN 0.793 nan 8.280 nan 0.000 0.486 215 G N 1.535 109.919 108.800 -0.695 0.000 3.195 215 G HA2 0.459 4.418 3.960 -0.001 0.000 0.217 215 G HA3 0.459 4.418 3.960 -0.001 0.000 0.217 215 G C -1.298 173.540 174.900 -0.104 0.000 1.166 215 G CA -1.107 43.757 45.100 -0.394 0.000 0.812 215 G HN 0.338 nan 8.290 nan 0.000 0.617 216 L N 1.219 122.417 121.223 -0.042 0.000 2.543 216 L HA 0.314 4.654 4.340 -0.001 0.000 0.285 216 L C 1.321 178.173 176.870 -0.030 0.000 1.236 216 L CA 0.653 55.470 54.840 -0.038 0.000 0.871 216 L CB 1.005 43.008 42.059 -0.093 0.000 1.121 216 L HN 0.628 nan 8.230 nan 0.000 0.501 217 S N 1.837 117.534 115.700 -0.005 0.000 2.713 217 S HA 0.350 4.819 4.470 -0.001 0.000 0.296 217 S C 1.042 175.647 174.600 0.008 0.000 1.114 217 S CA -0.353 57.850 58.200 0.005 0.000 0.997 217 S CB 0.582 63.793 63.200 0.018 0.000 1.249 217 S HN 0.699 nan 8.310 nan 0.000 0.534 218 E N 0.971 121.178 120.200 0.012 0.000 2.054 218 E HA -0.261 4.089 4.350 -0.001 0.000 0.225 218 E C 0.440 177.051 176.600 0.018 0.000 1.048 218 E CA 1.527 57.935 56.400 0.013 0.000 0.899 218 E CB -0.404 29.304 29.700 0.014 0.000 0.801 218 E HN 0.675 nan 8.360 nan 0.000 0.495 219 N N 1.342 120.055 118.700 0.022 0.000 2.469 219 N HA 0.014 4.754 4.740 -0.001 0.000 0.239 219 N C -1.519 174.015 175.510 0.039 0.000 1.053 219 N CA -0.179 52.888 53.050 0.029 0.000 0.937 219 N CB 0.379 38.881 38.487 0.025 0.000 1.163 219 N HN 0.039 nan 8.380 nan 0.000 0.509 220 D N 2.070 122.501 120.400 0.052 0.000 2.936 220 D HA 0.145 4.784 4.640 -0.001 0.000 0.238 220 D C -0.721 175.651 176.300 0.121 0.000 1.248 220 D CA -0.331 53.716 54.000 0.080 0.000 0.903 220 D CB 1.871 42.712 40.800 0.069 0.000 1.544 220 D HN 0.430 nan 8.370 nan 0.000 0.543 221 E N 1.321 121.603 120.200 0.136 0.000 2.373 221 E HA 0.176 4.525 4.350 -0.001 0.000 0.267 221 E C -0.629 176.153 176.600 0.303 0.000 1.032 221 E CA -0.088 56.408 56.400 0.159 0.000 0.889 221 E CB 1.592 31.350 29.700 0.096 0.000 0.984 221 E HN 0.390 nan 8.360 nan 0.000 0.425 222 W N 3.550 124.853 121.300 0.007 0.000 3.097 222 W HA 0.050 4.710 4.660 -0.001 0.000 0.325 222 W C -0.302 176.219 176.519 0.005 0.000 1.056 222 W CA -0.436 56.912 57.345 0.004 0.000 1.254 222 W CB 1.226 30.690 29.460 0.007 0.000 1.202 222 W HN 0.558 nan 8.180 nan 0.000 0.400 223 T N -0.664 113.707 114.554 -0.305 0.000 3.054 223 T HA 0.104 4.453 4.350 -0.001 0.000 0.255 223 T C 0.477 174.951 174.700 -0.375 0.000 1.035 223 T CA 0.069 62.026 62.100 -0.238 0.000 0.941 223 T CB 0.392 69.164 68.868 -0.160 0.000 1.026 223 T HN 0.232 nan 8.240 nan 0.000 0.533 224 Q N 2.361 121.672 119.800 -0.816 0.000 2.332 224 Q HA 0.184 4.523 4.340 -0.001 0.000 0.263 224 Q C 0.120 175.970 176.000 -0.251 0.000 0.979 224 Q CA -0.134 55.265 55.803 -0.674 0.000 0.885 224 Q CB 0.700 28.754 28.738 -1.139 0.000 1.218 224 Q HN 0.327 nan 8.270 nan 0.000 0.405 225 D N 1.198 121.538 120.400 -0.100 0.000 2.392 225 D HA -0.071 4.568 4.640 -0.001 0.000 0.228 225 D C 0.579 176.938 176.300 0.100 0.000 1.003 225 D CA 0.571 54.577 54.000 0.009 0.000 0.917 225 D CB 0.152 40.952 40.800 -0.000 0.000 0.890 225 D HN 0.452 nan 8.370 nan 0.000 0.532 226 R N -0.419 120.196 120.500 0.192 0.000 2.758 226 R HA 0.705 5.045 4.340 -0.001 0.000 0.265 226 R C -0.206 176.351 176.300 0.428 0.000 1.016 226 R CA -0.997 55.274 56.100 0.285 0.000 1.040 226 R CB 1.002 31.485 30.300 0.305 0.000 1.152 226 R HN -0.182 nan 8.270 nan 0.000 0.503 227 A N 1.676 124.644 122.820 0.246 0.000 2.546 227 A HA 0.044 4.363 4.320 -0.001 0.000 0.243 227 A C -0.025 177.527 177.584 -0.052 0.000 1.063 227 A CA -0.106 52.006 52.037 0.125 0.000 0.757 227 A CB 0.015 19.046 19.000 0.052 0.000 0.991 227 A HN 0.728 nan 8.150 nan 0.000 0.503 228 K N 4.160 124.392 120.400 -0.280 0.000 2.419 228 K HA 0.106 4.425 4.320 -0.001 0.000 0.282 228 K C -1.990 174.271 176.600 -0.564 0.000 1.056 228 K CA -1.223 54.543 56.287 -0.867 0.000 1.035 228 K CB 0.428 32.613 32.500 -0.526 0.000 0.921 228 K HN 0.441 nan 8.250 nan 0.000 0.472 229 P HA -0.019 nan 4.420 nan 0.000 0.231 229 P C -0.242 177.035 177.300 -0.039 0.000 1.756 229 P CA -0.178 62.756 63.100 -0.277 0.000 0.990 229 P CB -0.376 31.137 31.700 -0.312 0.000 1.973 230 V N -1.442 118.440 119.914 -0.054 0.000 2.904 230 V HA 0.394 4.513 4.120 -0.001 0.000 0.305 230 V C 0.609 176.745 176.094 0.071 0.000 1.067 230 V CA -0.536 61.754 62.300 -0.017 0.000 1.044 230 V CB 0.096 31.881 31.823 -0.064 0.000 1.050 230 V HN 0.083 nan 8.190 nan 0.000 0.475 231 T N 4.645 119.176 114.554 -0.038 0.000 2.891 231 T HA 0.301 4.650 4.350 -0.001 0.000 0.296 231 T C 0.005 174.662 174.700 -0.072 0.000 1.025 231 T CA 0.823 62.846 62.100 -0.130 0.000 1.149 231 T CB -0.489 68.279 68.868 -0.166 0.000 1.007 231 T HN 1.108 nan 8.240 nan 0.000 0.528 232 Q N 1.904 121.661 119.800 -0.071 0.000 2.756 232 Q HA 0.559 4.898 4.340 -0.001 0.000 0.295 232 Q C -1.807 174.138 176.000 -0.091 0.000 0.903 232 Q CA -1.024 54.743 55.803 -0.059 0.000 0.768 232 Q CB 0.974 29.709 28.738 -0.005 0.000 1.472 232 Q HN 0.503 nan 8.270 nan 0.000 0.416 233 I N 1.270 121.783 120.570 -0.095 0.000 2.392 233 I HA 0.530 4.699 4.170 -0.001 0.000 0.295 233 I C -0.913 175.153 176.117 -0.086 0.000 0.985 233 I CA -1.010 60.229 61.300 -0.102 0.000 1.221 233 I CB 2.033 39.964 38.000 -0.115 0.000 1.366 233 I HN 0.433 nan 8.210 nan 0.000 0.467 234 V N 4.801 124.660 119.914 -0.091 0.000 2.577 234 V HA 0.464 4.583 4.120 -0.001 0.000 0.303 234 V C -0.429 175.606 176.094 -0.098 0.000 1.042 234 V CA -0.515 61.733 62.300 -0.087 0.000 0.872 234 V CB 1.701 33.472 31.823 -0.086 0.000 0.998 234 V HN 0.743 nan 8.190 nan 0.000 0.423 235 S N 2.680 118.326 115.700 -0.091 0.000 2.568 235 S HA 0.929 5.398 4.470 -0.001 0.000 0.302 235 S C -0.170 174.375 174.600 -0.092 0.000 1.082 235 S CA -0.533 57.605 58.200 -0.102 0.000 1.009 235 S CB 2.040 65.182 63.200 -0.096 0.000 1.069 235 S HN 1.152 nan 8.310 nan 0.000 0.500 236 A N 1.980 124.731 122.820 -0.115 0.000 2.414 236 A HA 0.786 5.105 4.320 -0.001 0.000 0.306 236 A C -0.745 176.763 177.584 -0.126 0.000 1.054 236 A CA -0.863 51.111 52.037 -0.106 0.000 0.724 236 A CB 1.114 20.048 19.000 -0.111 0.000 1.267 236 A HN 0.862 nan 8.150 nan 0.000 0.418 237 E N 0.719 120.841 120.200 -0.131 0.000 2.343 237 E HA 0.835 5.184 4.350 -0.001 0.000 0.270 237 E C -0.688 175.759 176.600 -0.255 0.000 0.895 237 E CA -1.037 55.214 56.400 -0.248 0.000 0.767 237 E CB 2.262 31.794 29.700 -0.281 0.000 1.248 237 E HN 1.166 nan 8.360 nan 0.000 0.440 238 A N 1.554 124.173 122.820 -0.334 0.000 2.606 238 A HA 0.604 4.924 4.320 -0.001 0.000 0.293 238 A C -1.692 175.822 177.584 -0.117 0.000 1.082 238 A CA -0.850 51.136 52.037 -0.086 0.000 0.685 238 A CB 1.201 20.319 19.000 0.196 0.000 1.284 238 A HN 0.620 nan 8.150 nan 0.000 0.408 239 W N -0.045 121.442 121.300 0.313 0.000 2.703 239 W HA 0.561 5.220 4.660 -0.001 0.000 0.359 239 W C 0.662 177.185 176.519 0.007 0.000 1.168 239 W CA -0.497 56.991 57.345 0.238 0.000 1.177 239 W CB 1.669 31.196 29.460 0.111 0.000 1.434 239 W HN 1.071 nan 8.180 nan 0.000 0.618 240 G N 2.576 111.437 108.800 0.103 0.000 2.508 240 G HA2 0.116 4.075 3.960 -0.001 0.000 0.301 240 G HA3 0.116 4.075 3.960 -0.001 0.000 0.301 240 G C 0.207 174.679 174.900 -0.713 0.000 0.965 240 G CA -0.474 44.311 45.100 -0.525 0.000 1.339 240 G HN 0.152 nan 8.290 nan 0.000 0.455 241 R N 1.956 121.769 120.500 -1.146 0.000 2.502 241 R HA 0.070 4.409 4.340 -0.001 0.000 0.292 241 R C 1.382 177.413 176.300 -0.448 0.000 0.998 241 R CA 0.489 56.275 56.100 -0.524 0.000 1.056 241 R CB 0.975 31.198 30.300 -0.128 0.000 0.939 241 R HN 0.564 nan 8.270 nan 0.000 0.411 242 A N 4.074 126.766 122.820 -0.213 0.000 1.840 242 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 242 A C 0.375 177.925 177.584 -0.057 0.000 1.198 242 A CA 1.287 53.243 52.037 -0.135 0.000 0.608 242 A CB 0.171 19.119 19.000 -0.086 0.000 0.839 242 A HN 0.636 nan 8.150 nan 0.000 0.443 243 D N 0.000 120.392 120.400 -0.014 0.000 6.856 243 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 243 D CA 0.000 54.020 54.000 0.033 0.000 0.868 243 D CB 0.000 40.814 40.800 0.024 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683