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 3o8e_1_B DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKVLcTP PPKIKNGKHT FSEVEVFEYL DATA SEQUENCE DAVTYScDPA PGPDPFSLIG ESTIYcGDNS VWSRAAPEcK VVKcRFPVVE DATA SEQUENCE NGKQISGFGK KFYYKATVMF EcDKGFYLDG SDTIVcDSNS TWDPPVPKcL DATA SEQUENCE KV 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.117 174.090 0.045 0.000 1.270 1 c CA 0.000 56.201 56.329 -0.213 0.000 1.963 1 c CB 0.000 41.948 42.510 -0.937 0.000 2.134 2 E N 0.892 121.247 120.200 0.259 0.000 8.880 2 E HA -0.216 4.136 4.350 0.004 0.000 0.183 2 E C -0.528 176.372 176.600 0.500 0.000 1.450 2 E CA 0.680 57.278 56.400 0.330 0.000 2.521 2 E CB -0.175 29.667 29.700 0.236 0.000 1.229 2 E HN 0.558 nan 8.360 nan 0.000 0.443 3 E N 1.394 121.814 120.200 0.368 0.000 2.414 3 E HA 0.142 4.494 4.350 0.004 0.000 0.263 3 E C -2.251 174.529 176.600 0.300 0.000 1.000 3 E CA -0.597 56.004 56.400 0.335 0.000 0.914 3 E CB 0.286 30.099 29.700 0.189 0.000 0.948 3 E HN 0.083 nan 8.360 nan 0.000 0.444 4 P HA 0.124 nan 4.420 nan 0.000 0.272 4 P C -2.453 174.798 177.300 -0.082 0.000 1.223 4 P CA -1.131 61.822 63.100 -0.246 0.000 0.784 4 P CB -0.039 31.360 31.700 -0.502 0.000 0.923 5 P HA 0.072 nan 4.420 nan 0.000 0.267 5 P C -0.332 176.808 177.300 -0.268 0.000 1.200 5 P CA 0.096 63.068 63.100 -0.213 0.000 0.772 5 P CB 0.010 31.510 31.700 -0.334 0.000 0.855 6 T N -0.040 114.281 114.554 -0.388 0.000 2.837 6 T HA 0.667 5.020 4.350 0.004 0.000 0.285 6 T C -0.523 173.828 174.700 -0.582 0.000 0.984 6 T CA -0.491 61.443 62.100 -0.277 0.000 1.049 6 T CB 0.157 68.949 68.868 -0.126 0.000 0.947 6 T HN 0.073 nan 8.240 nan 0.000 0.472 7 F N 0.269 120.140 119.950 -0.131 0.000 2.577 7 F HA 0.475 5.007 4.527 0.007 0.000 0.318 7 F C 1.516 177.223 175.800 -0.156 0.000 1.065 7 F CA -1.218 56.672 58.000 -0.184 0.000 0.929 7 F CB 2.142 40.961 39.000 -0.302 0.000 1.237 7 F HN 0.672 nan 8.300 nan 0.000 0.468 8 E N 0.948 121.160 120.200 0.020 0.000 2.158 8 E HA -0.040 4.313 4.350 0.004 0.000 0.191 8 E C 1.653 178.125 176.600 -0.213 0.000 0.982 8 E CA 1.066 57.434 56.400 -0.053 0.000 0.823 8 E CB 0.234 29.919 29.700 -0.025 0.000 0.766 8 E HN 0.758 nan 8.360 nan 0.000 0.468 9 A N 0.824 123.439 122.820 -0.343 0.000 2.014 9 A HA 0.145 4.468 4.320 0.004 0.000 0.210 9 A C 1.234 178.457 177.584 -0.600 0.000 1.188 9 A CA 0.197 51.742 52.037 -0.820 0.000 0.731 9 A CB 0.018 18.617 19.000 -0.669 0.000 0.858 9 A HN 0.295 nan 8.150 nan 0.000 0.464 10 M N 0.215 119.637 119.600 -0.297 0.000 2.528 10 M HA 0.657 5.139 4.480 0.004 0.000 0.321 10 M C -1.206 175.111 176.300 0.028 0.000 1.153 10 M CA -0.671 54.531 55.300 -0.163 0.000 0.951 10 M CB 1.788 34.252 32.600 -0.227 0.000 1.705 10 M HN 0.257 nan 8.290 nan 0.000 0.451 11 E N 2.453 122.711 120.200 0.096 0.000 2.227 11 E HA 0.589 4.941 4.350 0.004 0.000 0.268 11 E C -1.475 175.229 176.600 0.173 0.000 0.907 11 E CA -1.081 55.412 56.400 0.154 0.000 0.786 11 E CB 2.490 32.229 29.700 0.066 0.000 1.191 11 E HN 0.770 nan 8.360 nan 0.000 0.411 12 L N 2.849 124.130 121.223 0.096 0.000 2.453 12 L HA 0.222 4.564 4.340 0.004 0.000 0.272 12 L C -0.694 176.089 176.870 -0.145 0.000 1.182 12 L CA 0.079 54.787 54.840 -0.221 0.000 0.858 12 L CB 0.364 42.263 42.059 -0.266 0.000 1.120 12 L HN 0.575 nan 8.230 nan 0.000 0.474 13 I N 5.962 126.415 120.570 -0.194 0.000 2.322 13 I HA 0.550 4.722 4.170 0.004 0.000 0.292 13 I C 0.838 176.897 176.117 -0.096 0.000 1.060 13 I CA 0.362 61.593 61.300 -0.114 0.000 1.309 13 I CB 0.077 38.013 38.000 -0.106 0.000 1.415 13 I HN 0.839 nan 8.210 nan 0.000 0.492 14 G N 5.037 113.804 108.800 -0.055 0.000 2.707 14 G HA2 -0.161 3.801 3.960 0.004 0.000 0.686 14 G HA3 -0.161 3.801 3.960 0.004 0.000 0.686 14 G C -0.599 174.291 174.900 -0.016 0.000 1.315 14 G CA -1.017 44.066 45.100 -0.029 0.000 0.832 14 G HN 0.560 nan 8.290 nan 0.000 0.573 15 K N 1.453 121.854 120.400 0.003 0.000 2.401 15 K HA 0.362 4.684 4.320 0.004 0.000 0.278 15 K C -1.730 174.895 176.600 0.042 0.000 1.018 15 K CA -0.681 55.616 56.287 0.016 0.000 0.981 15 K CB 0.670 33.178 32.500 0.013 0.000 0.933 15 K HN 0.430 nan 8.250 nan 0.000 0.477 16 P HA 0.171 nan 4.420 nan 0.000 0.285 16 P C -1.075 176.277 177.300 0.086 0.000 1.259 16 P CA -0.404 62.775 63.100 0.133 0.000 0.794 16 P CB 0.852 32.627 31.700 0.124 0.000 0.940 17 K N 3.522 123.930 120.400 0.013 0.000 2.185 17 K HA 0.222 4.544 4.320 0.004 0.000 0.271 17 K C -1.626 174.908 176.600 -0.109 0.000 1.013 17 K CA -1.480 54.660 56.287 -0.245 0.000 0.943 17 K CB 0.437 32.467 32.500 -0.784 0.000 0.998 17 K HN 0.261 nan 8.250 nan 0.000 0.468 18 P HA -0.109 nan 4.420 nan 0.000 0.222 18 P C -0.752 176.642 177.300 0.157 0.000 1.153 18 P CA 1.000 64.146 63.100 0.077 0.000 0.798 18 P CB 0.190 31.928 31.700 0.064 0.000 0.796 19 Y N -0.949 119.301 120.300 -0.084 0.000 2.492 19 Y HA 0.537 5.089 4.550 0.002 0.000 0.346 19 Y C -1.323 174.481 175.900 -0.160 0.000 0.997 19 Y CA -1.495 56.596 58.100 -0.016 0.000 1.025 19 Y CB 1.139 39.600 38.460 0.003 0.000 1.263 19 Y HN -0.275 nan 8.280 nan 0.000 0.454 20 Y N 3.000 122.924 120.300 -0.628 0.000 2.524 20 Y HA 0.439 4.990 4.550 0.002 0.000 0.344 20 Y C -0.014 175.391 175.900 -0.825 0.000 1.012 20 Y CA -1.019 56.777 58.100 -0.506 0.000 1.068 20 Y CB 1.674 39.996 38.460 -0.229 0.000 1.249 20 Y HN 0.508 nan 8.280 nan 0.000 0.468 21 E N 1.514 121.547 120.200 -0.278 0.000 2.314 21 E HA 0.324 4.676 4.350 0.004 0.000 0.262 21 E C -0.678 175.740 176.600 -0.303 0.000 1.093 21 E CA -0.659 55.607 56.400 -0.223 0.000 0.908 21 E CB 1.424 31.105 29.700 -0.032 0.000 1.091 21 E HN 0.512 nan 8.360 nan 0.000 0.425 22 I N 0.888 121.296 120.570 -0.271 0.000 2.517 22 I HA 0.122 4.294 4.170 0.004 0.000 0.285 22 I C 1.343 177.373 176.117 -0.144 0.000 1.106 22 I CA 0.986 62.121 61.300 -0.274 0.000 1.402 22 I CB 0.092 37.982 38.000 -0.183 0.000 1.399 22 I HN 0.786 nan 8.210 nan 0.000 0.535 23 G N 3.834 112.549 108.800 -0.142 0.000 2.218 23 G HA2 -0.193 3.769 3.960 0.004 0.000 0.216 23 G HA3 -0.193 3.769 3.960 0.004 0.000 0.216 23 G C 0.171 175.065 174.900 -0.009 0.000 0.994 23 G CA -0.617 44.450 45.100 -0.055 0.000 0.637 23 G HN 0.584 nan 8.290 nan 0.000 0.505 24 E N 0.922 121.114 120.200 -0.015 0.000 2.415 24 E HA 0.298 4.650 4.350 0.004 0.000 0.263 24 E C 0.480 177.184 176.600 0.173 0.000 0.995 24 E CA 0.005 56.458 56.400 0.089 0.000 0.915 24 E CB 0.681 30.484 29.700 0.171 0.000 0.951 24 E HN 0.379 nan 8.360 nan 0.000 0.449 25 R N 2.507 123.096 120.500 0.147 0.000 2.445 25 R HA 0.354 4.696 4.340 0.004 0.000 0.308 25 R C -0.966 175.350 176.300 0.026 0.000 0.961 25 R CA -0.617 55.561 56.100 0.130 0.000 0.862 25 R CB 1.065 31.418 30.300 0.089 0.000 1.144 25 R HN 0.351 nan 8.270 nan 0.000 0.447 26 V N 0.294 120.144 119.914 -0.107 0.000 2.540 26 V HA 0.564 4.686 4.120 0.004 0.000 0.302 26 V C -0.978 174.946 176.094 -0.284 0.000 1.035 26 V CA -0.950 61.165 62.300 -0.307 0.000 0.873 26 V CB 1.922 33.360 31.823 -0.642 0.000 0.992 26 V HN 0.723 nan 8.190 nan 0.000 0.428 27 D N 2.894 123.116 120.400 -0.296 0.000 2.252 27 D HA 0.692 5.334 4.640 0.004 0.000 0.245 27 D C -1.253 174.827 176.300 -0.367 0.000 1.009 27 D CA -0.055 53.820 54.000 -0.208 0.000 0.870 27 D CB 1.847 42.572 40.800 -0.124 0.000 1.251 27 D HN 0.665 nan 8.370 nan 0.000 0.460 28 Y N 0.261 120.497 120.300 -0.107 0.000 2.509 28 Y HA 0.465 5.017 4.550 0.003 0.000 0.341 28 Y C 0.052 175.881 175.900 -0.119 0.000 1.038 28 Y CA -1.036 56.992 58.100 -0.119 0.000 1.089 28 Y CB 1.820 40.178 38.460 -0.171 0.000 1.241 28 Y HN 0.194 nan 8.280 nan 0.000 0.468 29 K N 0.048 120.487 120.400 0.065 0.000 2.469 29 K HA 0.711 5.033 4.320 0.004 0.000 0.254 29 K C -1.559 175.044 176.600 0.005 0.000 0.939 29 K CA -0.731 55.559 56.287 0.004 0.000 0.812 29 K CB 1.374 33.865 32.500 -0.016 0.000 1.301 29 K HN 0.585 nan 8.250 nan 0.000 0.433 30 c N 2.916 121.521 118.600 0.009 0.000 2.634 30 c HA 0.092 4.665 4.570 0.004 0.000 0.418 30 c C 0.628 174.737 174.090 0.033 0.000 1.373 30 c CA -0.360 55.972 56.329 0.005 0.000 1.756 30 c CB -0.909 41.657 42.510 0.094 0.000 2.589 30 c HN 0.768 nan 8.230 nan 0.000 0.602 31 K N 1.542 121.940 120.400 -0.005 0.000 2.188 31 K HA 0.080 4.403 4.320 0.004 0.000 0.246 31 K C 0.455 177.154 176.600 0.165 0.000 1.026 31 K CA -0.197 56.136 56.287 0.077 0.000 0.871 31 K CB 0.364 32.892 32.500 0.047 0.000 1.042 31 K HN 0.582 nan 8.250 nan 0.000 0.509 32 K N 0.675 121.125 120.400 0.084 0.000 2.419 32 K HA -0.029 4.293 4.320 0.004 0.000 0.282 32 K C 0.274 176.692 176.600 -0.302 0.000 1.056 32 K CA 0.920 57.143 56.287 -0.107 0.000 1.035 32 K CB -0.179 32.260 32.500 -0.102 0.000 0.921 32 K HN 0.814 nan 8.250 nan 0.000 0.472 33 G N 3.476 111.974 108.800 -0.503 0.000 2.134 33 G HA2 -0.234 3.729 3.960 0.004 0.000 0.209 33 G HA3 -0.234 3.729 3.960 0.004 0.000 0.209 33 G C -0.996 173.657 174.900 -0.413 0.000 0.993 33 G CA -0.271 44.444 45.100 -0.642 0.000 0.669 33 G HN 0.593 nan 8.290 nan 0.000 0.519 34 Y N -0.555 119.713 120.300 -0.054 0.000 2.492 34 Y HA 0.668 5.220 4.550 0.003 0.000 0.346 34 Y C 0.112 176.071 175.900 0.098 0.000 0.997 34 Y CA -1.350 56.745 58.100 -0.010 0.000 1.025 34 Y CB 1.659 40.085 38.460 -0.057 0.000 1.263 34 Y HN 0.384 nan 8.280 nan 0.000 0.454 35 F N 0.425 120.491 119.950 0.193 0.000 2.563 35 F HA 0.634 5.164 4.527 0.004 0.000 0.316 35 F C -1.447 174.489 175.800 0.227 0.000 1.076 35 F CA -1.811 56.285 58.000 0.160 0.000 0.921 35 F CB 0.938 39.991 39.000 0.088 0.000 1.209 35 F HN 0.445 nan 8.300 nan 0.000 0.462 36 Y N 3.766 124.206 120.300 0.234 0.000 2.304 36 Y HA 0.658 5.210 4.550 0.003 0.000 0.328 36 Y C -0.959 175.072 175.900 0.218 0.000 1.123 36 Y CA -0.856 57.332 58.100 0.148 0.000 1.218 36 Y CB 0.790 39.304 38.460 0.090 0.000 1.207 36 Y HN 0.655 nan 8.280 nan 0.000 0.495 37 I N 9.106 129.366 120.570 -0.518 0.000 2.436 37 I HA 0.329 4.501 4.170 0.004 0.000 0.289 37 I C -2.194 173.456 176.117 -0.779 0.000 1.010 37 I CA -2.328 58.723 61.300 -0.415 0.000 1.098 37 I CB 2.072 39.981 38.000 -0.151 0.000 1.266 37 I HN 0.552 nan 8.210 nan 0.000 0.434 38 P HA 0.239 nan 4.420 nan 0.000 0.274 38 P C -2.323 174.901 177.300 -0.127 0.000 1.256 38 P CA -0.920 62.024 63.100 -0.260 0.000 0.795 38 P CB 0.202 31.902 31.700 -0.000 0.000 1.038 39 P HA 0.246 nan 4.420 nan 0.000 0.275 39 P C 0.343 177.695 177.300 0.086 0.000 1.310 39 P CA -0.017 63.110 63.100 0.045 0.000 0.904 39 P CB 0.439 32.160 31.700 0.036 0.000 1.381 40 L N 0.920 122.165 121.223 0.037 0.000 2.578 40 L HA 0.137 4.479 4.340 0.004 0.000 0.279 40 L C 0.997 177.950 176.870 0.139 0.000 1.227 40 L CA -0.462 54.405 54.840 0.045 0.000 0.900 40 L CB -0.020 42.028 42.059 -0.018 0.000 1.144 40 L HN 0.018 nan 8.230 nan 0.000 0.496 41 A N 2.444 125.301 122.820 0.061 0.000 2.445 41 A HA 0.364 4.686 4.320 0.004 0.000 0.242 41 A C 0.838 178.419 177.584 -0.005 0.000 1.075 41 A CA 0.138 52.203 52.037 0.047 0.000 0.777 41 A CB 0.163 19.091 19.000 -0.120 0.000 1.013 41 A HN 0.832 nan 8.150 nan 0.000 0.493 42 T N -0.697 113.890 114.554 0.055 0.000 3.266 42 T HA 0.339 4.691 4.350 0.004 0.000 0.278 42 T C 0.056 174.833 174.700 0.129 0.000 1.010 42 T CA 0.136 62.234 62.100 -0.003 0.000 0.909 42 T CB -0.720 68.131 68.868 -0.029 0.000 1.122 42 T HN 0.942 nan 8.240 nan 0.000 0.536 43 H N -1.343 117.730 119.070 0.006 0.000 2.961 43 H HA 0.719 5.278 4.556 0.004 0.000 0.371 43 H C -1.950 173.397 175.328 0.031 0.000 1.190 43 H CA -0.677 55.390 56.048 0.031 0.000 1.138 43 H CB 1.971 31.720 29.762 -0.023 0.000 1.816 43 H HN 0.081 nan 8.280 nan 0.000 0.551 44 T N 2.077 116.643 114.554 0.021 0.000 2.912 44 T HA 0.579 4.932 4.350 0.004 0.000 0.299 44 T C -1.068 173.757 174.700 0.207 0.000 1.052 44 T CA -0.553 61.566 62.100 0.032 0.000 0.996 44 T CB 0.944 69.840 68.868 0.047 0.000 1.070 44 T HN 0.475 nan 8.240 nan 0.000 0.465 45 I N 2.905 123.638 120.570 0.271 0.000 2.474 45 I HA 0.431 4.604 4.170 0.004 0.000 0.294 45 I C 0.373 176.623 176.117 0.222 0.000 1.005 45 I CA -0.685 60.784 61.300 0.281 0.000 1.113 45 I CB 1.596 39.684 38.000 0.147 0.000 1.289 45 I HN 0.660 nan 8.210 nan 0.000 0.436 46 c N 6.037 124.612 118.600 -0.043 0.000 2.627 46 c HA 0.266 4.838 4.570 0.004 0.000 0.404 46 c C 0.441 174.370 174.090 -0.268 0.000 1.340 46 c CA -0.484 55.563 56.329 -0.469 0.000 1.758 46 c CB -1.591 40.303 42.510 -1.027 0.000 2.501 46 c HN 0.926 nan 8.230 nan 0.000 0.588 47 D N 3.953 124.235 120.400 -0.197 0.000 2.414 47 D HA 0.188 4.830 4.640 0.004 0.000 0.251 47 D C 1.053 177.269 176.300 -0.140 0.000 1.252 47 D CA -0.550 53.378 54.000 -0.119 0.000 0.999 47 D CB 0.495 41.260 40.800 -0.058 0.000 1.093 47 D HN 0.578 nan 8.370 nan 0.000 0.515 48 R N -0.766 119.690 120.500 -0.073 0.000 2.200 48 R HA -0.055 4.287 4.340 0.004 0.000 0.234 48 R C 0.573 176.868 176.300 -0.008 0.000 1.127 48 R CA 0.776 56.852 56.100 -0.041 0.000 0.989 48 R CB -0.398 29.893 30.300 -0.015 0.000 0.869 48 R HN 0.417 nan 8.270 nan 0.000 0.459 49 N N 0.323 119.014 118.700 -0.016 0.000 2.362 49 N HA -0.032 4.711 4.740 0.004 0.000 0.204 49 N C -0.598 174.942 175.510 0.050 0.000 1.166 49 N CA 0.291 53.352 53.050 0.018 0.000 0.831 49 N CB 0.011 38.502 38.487 0.007 0.000 1.008 49 N HN 0.247 nan 8.380 nan 0.000 0.472 50 H N -1.111 117.893 119.070 -0.109 0.000 2.820 50 H HA -0.173 4.385 4.556 0.003 0.000 0.295 50 H C -0.405 174.786 175.328 -0.229 0.000 1.187 50 H CA 1.262 57.211 56.048 -0.165 0.000 1.144 50 H CB -1.403 28.306 29.762 -0.087 0.000 1.354 50 H HN 0.292 nan 8.280 nan 0.000 0.395 51 T N -3.956 110.477 114.554 -0.202 0.000 2.916 51 T HA 0.479 4.832 4.350 0.004 0.000 0.292 51 T C -0.021 174.528 174.700 -0.252 0.000 1.055 51 T CA -1.010 60.975 62.100 -0.192 0.000 1.009 51 T CB 1.374 70.220 68.868 -0.036 0.000 1.118 51 T HN 0.319 nan 8.240 nan 0.000 0.497 52 W N 1.162 122.445 121.300 -0.027 0.000 2.272 52 W HA 0.523 5.184 4.660 0.002 0.000 0.318 52 W C 0.365 176.871 176.519 -0.022 0.000 1.255 52 W CA -1.119 56.203 57.345 -0.037 0.000 1.200 52 W CB 0.550 29.997 29.460 -0.022 0.000 1.170 52 W HN 0.514 nan 8.180 nan 0.000 0.549 53 L N 5.053 126.424 121.223 0.247 0.000 2.467 53 L HA 0.121 4.463 4.340 0.004 0.000 0.270 53 L C -1.677 175.254 176.870 0.102 0.000 1.205 53 L CA -1.700 53.213 54.840 0.121 0.000 0.828 53 L CB 0.031 42.134 42.059 0.074 0.000 1.101 53 L HN 0.100 nan 8.230 nan 0.000 0.479 54 P HA 0.069 nan 4.420 nan 0.000 0.263 54 P C -0.991 176.309 177.300 -0.001 0.000 1.195 54 P CA 0.205 63.328 63.100 0.038 0.000 0.762 54 P CB 0.826 32.538 31.700 0.020 0.000 0.799 55 V N 3.044 122.962 119.914 0.005 0.000 2.888 55 V HA 0.651 4.773 4.120 0.004 0.000 0.309 55 V C -0.813 175.204 176.094 -0.128 0.000 1.114 55 V CA -0.333 61.907 62.300 -0.101 0.000 0.940 55 V CB 2.448 34.175 31.823 -0.160 0.000 1.021 55 V HN 0.696 nan 8.190 nan 0.000 0.426 56 S N 2.713 118.242 115.700 -0.285 0.000 2.599 56 S HA 0.544 5.016 4.470 0.004 0.000 0.287 56 S C -0.282 173.984 174.600 -0.557 0.000 1.105 56 S CA -0.217 57.797 58.200 -0.310 0.000 0.899 56 S CB 1.852 64.976 63.200 -0.126 0.000 1.100 56 S HN 0.874 nan 8.310 nan 0.000 0.482 57 D N -0.266 119.803 120.400 -0.551 0.000 2.336 57 D HA 0.064 4.707 4.640 0.004 0.000 0.228 57 D C 0.048 176.146 176.300 -0.337 0.000 1.120 57 D CA -0.154 53.545 54.000 -0.500 0.000 0.839 57 D CB -0.304 40.242 40.800 -0.423 0.000 0.932 57 D HN 0.463 nan 8.370 nan 0.000 0.509 58 D N 1.042 121.272 120.400 -0.283 0.000 2.310 58 D HA -0.061 4.581 4.640 0.004 0.000 0.212 58 D C 1.924 177.998 176.300 -0.376 0.000 0.965 58 D CA 0.959 54.782 54.000 -0.295 0.000 0.879 58 D CB 0.012 40.702 40.800 -0.183 0.000 0.921 58 D HN 0.427 nan 8.370 nan 0.000 0.510 59 A N -0.026 122.640 122.820 -0.257 0.000 2.016 59 A HA -0.032 4.290 4.320 0.004 0.000 0.217 59 A C 1.243 178.714 177.584 -0.189 0.000 1.162 59 A CA 0.168 52.097 52.037 -0.180 0.000 0.662 59 A CB -0.067 18.900 19.000 -0.056 0.000 0.812 59 A HN 0.250 nan 8.150 nan 0.000 0.450 60 c N 0.300 118.749 118.600 -0.252 0.000 2.482 60 c HA 0.550 5.122 4.570 0.004 0.000 0.378 60 c C -0.438 173.429 174.090 -0.372 0.000 1.284 60 c CA -0.533 55.680 56.329 -0.193 0.000 1.826 60 c CB -1.951 40.452 42.510 -0.178 0.000 2.473 60 c HN 0.478 nan 8.230 nan 0.000 0.562 61 Y N 1.130 121.184 120.300 -0.409 0.000 2.409 61 Y HA 0.515 5.068 4.550 0.005 0.000 0.339 61 Y C 0.565 176.131 175.900 -0.558 0.000 1.033 61 Y CA -0.811 56.959 58.100 -0.550 0.000 1.094 61 Y CB 0.805 38.741 38.460 -0.874 0.000 1.210 61 Y HN 0.547 nan 8.280 nan 0.000 0.456 62 R N 2.297 122.710 120.500 -0.145 0.000 2.489 62 R HA 0.051 4.393 4.340 0.004 0.000 0.287 62 R C -0.496 175.815 176.300 0.018 0.000 1.053 62 R CA 0.104 56.046 56.100 -0.263 0.000 1.036 62 R CB 0.258 30.427 30.300 -0.218 0.000 0.966 62 R HN 0.535 nan 8.270 nan 0.000 0.432 63 E N 2.560 122.769 120.200 0.014 0.000 2.290 63 E HA 0.088 4.440 4.350 0.004 0.000 0.277 63 E C -0.503 176.129 176.600 0.053 0.000 1.035 63 E CA 0.142 56.637 56.400 0.158 0.000 0.873 63 E CB 1.151 30.872 29.700 0.034 0.000 1.029 63 E HN 0.718 nan 8.360 nan 0.000 0.419 64 T N -0.602 113.995 114.554 0.072 0.000 2.856 64 T HA 0.375 4.728 4.350 0.004 0.000 0.283 64 T C 0.391 175.085 174.700 -0.009 0.000 1.008 64 T CA -0.830 61.301 62.100 0.053 0.000 0.997 64 T CB 0.936 69.876 68.868 0.119 0.000 0.992 64 T HN 0.351 nan 8.240 nan 0.000 0.454 65 c N 3.505 122.075 118.600 -0.050 0.000 2.656 65 c HA 0.472 5.045 4.570 0.004 0.000 0.391 65 c C -1.793 172.317 174.090 0.034 0.000 1.300 65 c CA -0.725 55.482 56.329 -0.203 0.000 2.302 65 c CB -0.137 41.859 42.510 -0.856 0.000 2.655 65 c HN 0.734 nan 8.230 nan 0.000 0.656 66 P HA 0.047 nan 4.420 nan 0.000 0.269 66 P C -0.943 176.473 177.300 0.194 0.000 1.215 66 P CA -0.138 63.057 63.100 0.158 0.000 0.780 66 P CB 0.179 31.997 31.700 0.197 0.000 0.898 67 Y N 2.980 123.155 120.300 -0.208 0.000 2.605 67 Y HA 0.161 4.713 4.550 0.003 0.000 0.336 67 Y C -0.150 175.781 175.900 0.051 0.000 1.111 67 Y CA 0.038 57.933 58.100 -0.342 0.000 1.422 67 Y CB -0.439 37.851 38.460 -0.284 0.000 1.193 67 Y HN 0.184 nan 8.280 nan 0.000 0.526 68 I N 8.507 128.941 120.570 -0.227 0.000 2.337 68 I HA 0.202 4.375 4.170 0.004 0.000 0.291 68 I C 0.401 176.098 176.117 -0.700 0.000 1.046 68 I CA -0.350 60.746 61.300 -0.340 0.000 1.324 68 I CB 0.481 38.357 38.000 -0.206 0.000 1.409 68 I HN 0.593 nan 8.210 nan 0.000 0.494 69 R N 5.400 125.534 120.500 -0.610 0.000 2.442 69 R HA 0.067 4.409 4.340 0.004 0.000 0.291 69 R C -0.526 175.672 176.300 -0.171 0.000 1.069 69 R CA -0.634 55.222 56.100 -0.407 0.000 1.022 69 R CB 0.520 30.715 30.300 -0.176 0.000 0.976 69 R HN 0.467 nan 8.270 nan 0.000 0.443 70 D N 5.887 126.236 120.400 -0.086 0.000 2.531 70 D HA 0.034 4.676 4.640 0.004 0.000 0.239 70 D C -2.104 174.174 176.300 -0.036 0.000 1.144 70 D CA -0.531 53.450 54.000 -0.033 0.000 0.869 70 D CB 0.834 41.626 40.800 -0.014 0.000 1.160 70 D HN 0.357 nan 8.370 nan 0.000 0.484 71 P HA 0.094 nan 4.420 nan 0.000 0.271 71 P C -0.213 177.022 177.300 -0.108 0.000 1.218 71 P CA -0.418 62.638 63.100 -0.074 0.000 0.780 71 P CB 0.500 32.151 31.700 -0.083 0.000 0.901 72 L N 3.265 124.408 121.223 -0.133 0.000 2.584 72 L HA -0.037 4.305 4.340 0.004 0.000 0.272 72 L C 0.508 177.208 176.870 -0.284 0.000 1.195 72 L CA 0.503 55.241 54.840 -0.170 0.000 0.920 72 L CB -1.126 40.846 42.059 -0.145 0.000 1.173 72 L HN 0.547 nan 8.230 nan 0.000 0.489 73 N N 1.305 119.799 118.700 -0.345 0.000 2.754 73 N HA -0.146 4.596 4.740 0.004 0.000 0.248 73 N C -0.119 175.156 175.510 -0.391 0.000 1.093 73 N CA 0.743 53.452 53.050 -0.568 0.000 0.699 73 N CB -1.037 36.615 38.487 -1.392 0.000 1.016 73 N HN 0.919 nan 8.380 nan 0.000 0.552 74 G N -0.751 107.926 108.800 -0.205 0.000 2.619 74 G HA2 0.685 4.647 3.960 0.004 0.000 0.305 74 G HA3 0.685 4.647 3.960 0.004 0.000 0.305 74 G C -1.991 172.878 174.900 -0.050 0.000 1.330 74 G CA -0.544 44.495 45.100 -0.101 0.000 0.789 74 G HN 0.287 nan 8.290 nan 0.000 0.487 75 Q N -1.474 118.322 119.800 -0.006 0.000 2.377 75 Q HA 0.719 5.061 4.340 0.004 0.000 0.279 75 Q C -1.303 174.667 176.000 -0.049 0.000 1.049 75 Q CA -1.154 54.636 55.803 -0.022 0.000 0.825 75 Q CB 2.344 31.057 28.738 -0.042 0.000 1.401 75 Q HN 1.264 nan 8.270 nan 0.000 0.404 76 A N 2.020 124.755 122.820 -0.141 0.000 2.256 76 A HA 0.599 4.921 4.320 0.004 0.000 0.317 76 A C -0.785 176.594 177.584 -0.340 0.000 1.318 76 A CA -0.618 51.163 52.037 -0.427 0.000 0.894 76 A CB 0.946 19.722 19.000 -0.374 0.000 1.165 76 A HN 0.457 nan 8.150 nan 0.000 0.525 77 V N 5.297 124.986 119.914 -0.373 0.000 2.334 77 V HA 0.341 4.464 4.120 0.004 0.000 0.281 77 V C -2.408 173.530 176.094 -0.261 0.000 1.016 77 V CA -1.664 60.488 62.300 -0.246 0.000 0.832 77 V CB 1.507 33.223 31.823 -0.179 0.000 0.999 77 V HN 0.768 nan 8.190 nan 0.000 0.439 78 P HA 0.253 nan 4.420 nan 0.000 0.277 78 P C 0.688 177.875 177.300 -0.187 0.000 1.354 78 P CA -0.139 62.829 63.100 -0.219 0.000 0.891 78 P CB 1.196 32.741 31.700 -0.258 0.000 1.058 79 A N 4.361 127.078 122.820 -0.171 0.000 1.940 79 A HA -0.241 4.081 4.320 0.004 0.000 0.219 79 A C 1.519 178.961 177.584 -0.237 0.000 1.176 79 A CA 1.907 53.806 52.037 -0.230 0.000 0.631 79 A CB -1.071 17.766 19.000 -0.272 0.000 0.814 79 A HN 0.460 nan 8.150 nan 0.000 0.446 80 N N -1.996 116.519 118.700 -0.308 0.000 2.353 80 N HA 0.361 5.103 4.740 0.004 0.000 0.185 80 N C 1.083 176.288 175.510 -0.509 0.000 1.098 80 N CA 0.970 53.693 53.050 -0.544 0.000 0.872 80 N CB 0.727 38.578 38.487 -1.059 0.000 0.970 80 N HN 0.596 nan 8.380 nan 0.000 0.467 81 G N -0.351 108.278 108.800 -0.286 0.000 2.953 81 G HA2 -0.279 3.684 3.960 0.004 0.000 0.201 81 G HA3 -0.279 3.684 3.960 0.004 0.000 0.201 81 G C 0.456 175.337 174.900 -0.030 0.000 1.501 81 G CA 0.181 45.201 45.100 -0.132 0.000 1.094 81 G HN 0.480 nan 8.290 nan 0.000 0.555 82 T N -2.412 112.204 114.554 0.103 0.000 2.819 82 T HA 0.653 5.005 4.350 0.004 0.000 0.271 82 T C 0.604 175.435 174.700 0.219 0.000 0.986 82 T CA 0.096 62.326 62.100 0.216 0.000 0.989 82 T CB 1.478 70.530 68.868 0.307 0.000 1.396 82 T HN 0.315 nan 8.240 nan 0.000 0.597 83 Y N 0.195 120.665 120.300 0.283 0.000 2.468 83 Y HA 0.421 4.973 4.550 0.004 0.000 0.268 83 Y C 1.739 177.671 175.900 0.055 0.000 1.177 83 Y CA 0.134 58.378 58.100 0.241 0.000 1.265 83 Y CB -0.712 37.891 38.460 0.239 0.000 1.103 83 Y HN 0.886 nan 8.280 nan 0.000 0.522 84 E N 0.985 121.249 120.200 0.107 0.000 2.438 84 E HA -0.025 4.327 4.350 0.004 0.000 0.261 84 E C -0.430 175.957 176.600 -0.355 0.000 1.103 84 E CA -0.495 55.783 56.400 -0.204 0.000 0.959 84 E CB 0.052 nan 29.700 nan 0.000 0.958 84 E HN 0.288 nan 8.360 nan 0.000 0.447 85 F N 1.253 120.954 119.950 -0.415 0.000 2.578 85 F HA 0.386 4.915 4.527 0.003 0.000 0.376 85 F C 1.677 177.272 175.800 -0.341 0.000 1.085 85 F CA 1.265 59.068 58.000 -0.329 0.000 1.260 85 F CB 0.193 39.034 39.000 -0.266 0.000 1.095 85 F HN 0.926 nan 8.300 nan 0.000 0.573 86 G N 3.450 111.686 108.800 -0.940 0.000 2.175 86 G HA2 -0.278 3.684 3.960 0.004 0.000 0.244 86 G HA3 -0.278 3.684 3.960 0.004 0.000 0.244 86 G C -0.303 174.564 174.900 -0.055 0.000 0.982 86 G CA 0.008 44.716 45.100 -0.654 0.000 0.641 86 G HN 0.651 nan 8.290 nan 0.000 0.527 87 Y N 1.172 121.398 120.300 -0.123 0.000 2.432 87 Y HA 0.667 5.219 4.550 0.003 0.000 0.322 87 Y C 0.864 176.841 175.900 0.129 0.000 1.246 87 Y CA -1.253 56.852 58.100 0.009 0.000 1.268 87 Y CB 0.815 39.282 38.460 0.012 0.000 1.276 87 Y HN 0.510 nan 8.280 nan 0.000 0.499 88 Q N 0.870 120.862 119.800 0.319 0.000 2.399 88 Q HA 0.688 5.030 4.340 0.004 0.000 0.276 88 Q C -1.632 174.457 176.000 0.148 0.000 1.098 88 Q CA -1.279 54.673 55.803 0.249 0.000 0.827 88 Q CB 2.927 31.730 28.738 0.108 0.000 1.386 88 Q HN 0.604 nan 8.270 nan 0.000 0.443 89 M N 2.070 121.631 119.600 -0.064 0.000 2.181 89 M HA 0.356 4.838 4.480 0.004 0.000 0.323 89 M C -1.667 174.317 176.300 -0.526 0.000 1.004 89 M CA -0.234 54.835 55.300 -0.385 0.000 0.941 89 M CB 1.331 33.442 32.600 -0.816 0.000 1.579 89 M HN 0.648 nan 8.290 nan 0.000 0.427 90 H N 4.305 123.040 119.070 -0.558 0.000 2.467 90 H HA 0.469 5.027 4.556 0.003 0.000 0.331 90 H C -1.362 173.589 175.328 -0.629 0.000 1.120 90 H CA -0.114 55.684 56.048 -0.417 0.000 1.270 90 H CB 1.109 30.730 29.762 -0.236 0.000 1.466 90 H HN 0.572 nan 8.280 nan 0.000 0.504 91 F N 2.488 122.397 119.950 -0.069 0.000 2.493 91 F HA 0.363 4.892 4.527 0.004 0.000 0.329 91 F C -0.306 175.464 175.800 -0.050 0.000 1.126 91 F CA -0.751 57.197 58.000 -0.088 0.000 0.937 91 F CB 1.151 40.068 39.000 -0.137 0.000 1.146 91 F HN 0.259 nan 8.300 nan 0.000 0.442 92 I N 2.708 123.337 120.570 0.098 0.000 2.466 92 I HA 0.394 4.566 4.170 0.004 0.000 0.289 92 I C -0.708 175.429 176.117 0.033 0.000 1.026 92 I CA -0.330 61.002 61.300 0.053 0.000 1.078 92 I CB 1.494 39.505 38.000 0.019 0.000 1.249 92 I HN 0.507 nan 8.210 nan 0.000 0.429 93 c N 4.205 122.822 118.600 0.028 0.000 2.534 93 c HA 0.370 4.942 4.570 0.004 0.000 0.385 93 c C 0.819 174.917 174.090 0.012 0.000 1.264 93 c CA -0.618 55.715 56.329 0.006 0.000 2.342 93 c CB -0.130 42.397 42.510 0.028 0.000 2.564 93 c HN 0.692 nan 8.230 nan 0.000 0.603 94 N N 1.584 120.277 118.700 -0.012 0.000 2.326 94 N HA 0.069 4.811 4.740 0.004 0.000 0.239 94 N C 0.052 175.611 175.510 0.082 0.000 1.301 94 N CA -0.124 52.939 53.050 0.021 0.000 0.909 94 N CB 0.256 38.724 38.487 -0.032 0.000 1.156 94 N HN 0.577 nan 8.380 nan 0.000 0.462 95 E N 0.436 120.658 120.200 0.037 0.000 2.498 95 E HA 0.123 4.475 4.350 0.004 0.000 0.252 95 E C 0.700 177.071 176.600 -0.380 0.000 1.025 95 E CA 0.502 56.852 56.400 -0.083 0.000 0.938 95 E CB -0.273 29.457 29.700 0.050 0.000 0.947 95 E HN 0.799 nan 8.360 nan 0.000 0.478 96 G N 3.388 111.653 108.800 -0.892 0.000 2.140 96 G HA2 -0.263 3.700 3.960 0.004 0.000 0.211 96 G HA3 -0.263 3.700 3.960 0.004 0.000 0.211 96 G C -0.600 173.809 174.900 -0.819 0.000 1.013 96 G CA -0.278 43.986 45.100 -1.395 0.000 0.705 96 G HN 0.438 nan 8.290 nan 0.000 0.508 97 Y N -0.570 119.578 120.300 -0.252 0.000 2.457 97 Y HA 0.601 5.153 4.550 0.003 0.000 0.343 97 Y C 0.101 175.986 175.900 -0.025 0.000 0.994 97 Y CA -1.421 56.606 58.100 -0.121 0.000 1.031 97 Y CB 1.579 39.954 38.460 -0.142 0.000 1.246 97 Y HN 0.405 nan 8.280 nan 0.000 0.449 98 Y N 1.057 121.378 120.300 0.035 0.000 2.446 98 Y HA 0.768 5.320 4.550 0.003 0.000 0.338 98 Y C -1.222 174.684 175.900 0.010 0.000 1.055 98 Y CA -1.650 56.452 58.100 0.003 0.000 1.101 98 Y CB 1.070 39.514 38.460 -0.027 0.000 1.221 98 Y HN 0.608 nan 8.280 nan 0.000 0.460 99 L N 4.576 125.841 121.223 0.069 0.000 2.367 99 L HA 0.452 4.795 4.340 0.004 0.000 0.275 99 L C -0.933 175.924 176.870 -0.021 0.000 1.129 99 L CA -0.070 54.754 54.840 -0.027 0.000 0.839 99 L CB 0.323 42.385 42.059 0.005 0.000 1.133 99 L HN 0.734 nan 8.230 nan 0.000 0.453 100 I N 5.731 126.233 120.570 -0.112 0.000 2.439 100 I HA 0.654 4.826 4.170 0.004 0.000 0.283 100 I C 0.424 176.473 176.117 -0.113 0.000 1.023 100 I CA -0.124 61.127 61.300 -0.082 0.000 1.100 100 I CB 1.184 39.119 38.000 -0.108 0.000 1.238 100 I HN 0.843 nan 8.210 nan 0.000 0.445 101 G N 5.430 114.178 108.800 -0.086 0.000 2.255 101 G HA2 -0.074 3.888 3.960 0.004 0.000 0.216 101 G HA3 -0.074 3.888 3.960 0.004 0.000 0.216 101 G C -1.158 173.678 174.900 -0.107 0.000 1.307 101 G CA -0.797 44.236 45.100 -0.112 0.000 1.162 101 G HN 0.399 nan 8.290 nan 0.000 0.494 102 E N 0.873 120.983 120.200 -0.150 0.000 2.167 102 E HA 0.262 4.614 4.350 0.004 0.000 0.284 102 E C 1.024 177.539 176.600 -0.141 0.000 1.016 102 E CA -0.345 55.985 56.400 -0.117 0.000 0.817 102 E CB 1.683 31.330 29.700 -0.088 0.000 1.080 102 E HN 0.644 nan 8.360 nan 0.000 0.397 103 E N 3.265 123.429 120.200 -0.061 0.000 2.150 103 E HA -0.071 4.281 4.350 0.004 0.000 0.193 103 E C 0.219 176.832 176.600 0.023 0.000 0.985 103 E CA 0.546 56.950 56.400 0.007 0.000 0.814 103 E CB 0.390 30.090 29.700 0.000 0.000 0.752 103 E HN 0.444 nan 8.360 nan 0.000 0.466 104 I N 1.132 121.628 120.570 -0.123 0.000 2.498 104 I HA 0.293 4.465 4.170 0.004 0.000 0.290 104 I C -1.453 174.455 176.117 -0.349 0.000 1.032 104 I CA -0.717 60.368 61.300 -0.358 0.000 1.073 104 I CB 1.236 38.897 38.000 -0.566 0.000 1.251 104 I HN -0.107 nan 8.210 nan 0.000 0.426 105 L N 7.748 128.770 121.223 -0.335 0.000 2.362 105 L HA 0.492 4.834 4.340 0.004 0.000 0.275 105 L C -1.465 175.370 176.870 -0.059 0.000 0.998 105 L CA -0.723 54.036 54.840 -0.135 0.000 0.820 105 L CB 1.801 43.856 42.059 -0.006 0.000 1.270 105 L HN 0.493 nan 8.230 nan 0.000 0.415 106 Y N 0.976 121.505 120.300 0.383 0.000 2.360 106 Y HA 0.269 4.821 4.550 0.003 0.000 0.337 106 Y C 0.348 176.414 175.900 0.276 0.000 1.039 106 Y CA -0.561 57.734 58.100 0.325 0.000 1.109 106 Y CB 1.599 40.142 38.460 0.137 0.000 1.201 106 Y HN 0.482 nan 8.280 nan 0.000 0.458 107 c N 4.910 123.576 118.600 0.109 0.000 2.520 107 c HA 0.273 4.845 4.570 0.004 0.000 0.369 107 c C 0.094 174.124 174.090 -0.100 0.000 1.244 107 c CA -0.228 55.876 56.329 -0.375 0.000 1.677 107 c CB -2.064 40.088 42.510 -0.597 0.000 2.324 107 c HN 0.850 nan 8.230 nan 0.000 0.557 108 E N 2.941 123.139 120.200 -0.004 0.000 2.243 108 E HA 0.581 4.934 4.350 0.004 0.000 0.260 108 E C -1.226 175.470 176.600 0.160 0.000 0.985 108 E CA -0.816 55.658 56.400 0.125 0.000 0.858 108 E CB 1.677 31.448 29.700 0.118 0.000 1.210 108 E HN 0.549 nan 8.360 nan 0.000 0.411 109 L N 1.566 122.913 121.223 0.207 0.000 2.372 109 L HA 0.333 4.675 4.340 0.004 0.000 0.273 109 L C -1.360 175.530 176.870 0.033 0.000 0.989 109 L CA -0.121 54.756 54.840 0.061 0.000 0.841 109 L CB 0.754 42.749 42.059 -0.108 0.000 1.225 109 L HN 0.321 nan 8.230 nan 0.000 0.414 110 K N 4.176 124.583 120.400 0.011 0.000 2.572 110 K HA 0.600 4.923 4.320 0.004 0.000 0.244 110 K C 0.237 176.833 176.600 -0.007 0.000 0.965 110 K CA -0.252 56.041 56.287 0.011 0.000 0.943 110 K CB 1.558 34.073 32.500 0.025 0.000 1.154 110 K HN 0.786 nan 8.250 nan 0.000 0.447 111 G N 2.052 110.845 108.800 -0.013 0.000 2.289 111 G HA2 -0.297 3.666 3.960 0.004 0.000 0.280 111 G HA3 -0.297 3.666 3.960 0.004 0.000 0.280 111 G C 0.250 175.131 174.900 -0.032 0.000 1.089 111 G CA 0.334 45.422 45.100 -0.019 0.000 0.939 111 G HN 0.585 nan 8.290 nan 0.000 0.499 112 S N -3.683 111.989 115.700 -0.048 0.000 3.270 112 S HA -0.245 4.227 4.470 0.004 0.000 0.293 112 S C 0.694 175.252 174.600 -0.072 0.000 1.278 112 S CA 1.158 59.320 58.200 -0.063 0.000 1.038 112 S CB -1.197 61.977 63.200 -0.043 0.000 1.218 112 S HN 1.696 nan 8.310 nan 0.000 0.659 113 V N 1.042 120.919 119.914 -0.062 0.000 2.448 113 V HA 0.748 4.870 4.120 0.004 0.000 0.295 113 V C 0.384 176.444 176.094 -0.057 0.000 1.025 113 V CA -0.451 61.812 62.300 -0.062 0.000 0.859 113 V CB 1.575 33.371 31.823 -0.044 0.000 0.988 113 V HN 0.489 nan 8.190 nan 0.000 0.431 114 A N 6.277 129.054 122.820 -0.072 0.000 2.396 114 A HA 0.686 5.008 4.320 0.004 0.000 0.279 114 A C -0.506 177.022 177.584 -0.094 0.000 1.165 114 A CA 0.174 52.165 52.037 -0.078 0.000 0.824 114 A CB -0.180 18.767 19.000 -0.090 0.000 1.100 114 A HN 0.857 nan 8.150 nan 0.000 0.516 115 I N 1.780 122.300 120.570 -0.083 0.000 2.647 115 I HA 0.525 4.698 4.170 0.004 0.000 0.295 115 I C -0.842 175.253 176.117 -0.035 0.000 1.078 115 I CA -1.003 60.274 61.300 -0.038 0.000 1.048 115 I CB 1.423 39.444 38.000 0.035 0.000 1.239 115 I HN 0.834 nan 8.210 nan 0.000 0.421 116 W N 4.688 126.051 121.300 0.104 0.000 2.126 116 W HA 0.180 4.841 4.660 0.003 0.000 0.346 116 W C 1.639 178.218 176.519 0.101 0.000 1.279 116 W CA -0.180 57.233 57.345 0.114 0.000 1.259 116 W CB 0.656 30.182 29.460 0.110 0.000 1.133 116 W HN 0.472 nan 8.180 nan 0.000 0.592 117 S N 0.806 116.769 115.700 0.439 0.000 2.383 117 S HA -0.004 4.469 4.470 0.004 0.000 0.229 117 S C 0.646 175.366 174.600 0.199 0.000 1.030 117 S CA 1.440 59.815 58.200 0.292 0.000 1.002 117 S CB -0.392 63.011 63.200 0.339 0.000 0.829 117 S HN 0.701 nan 8.310 nan 0.000 0.467 118 G N -0.216 108.693 108.800 0.183 0.000 2.561 118 G HA2 0.459 4.421 3.960 0.004 0.000 0.310 118 G HA3 0.459 4.421 3.960 0.004 0.000 0.310 118 G C -1.589 173.334 174.900 0.039 0.000 1.292 118 G CA -0.896 44.258 45.100 0.090 0.000 0.811 118 G HN 0.070 nan 8.290 nan 0.000 0.482 119 K N 0.832 121.219 120.400 -0.023 0.000 2.350 119 K HA 0.424 4.746 4.320 0.004 0.000 0.279 119 K C -2.051 174.433 176.600 -0.192 0.000 1.027 119 K CA -1.011 55.229 56.287 -0.078 0.000 0.969 119 K CB 0.677 33.135 32.500 -0.070 0.000 0.954 119 K HN 0.132 nan 8.250 nan 0.000 0.474 120 P HA 0.087 nan 4.420 nan 0.000 0.269 120 P C -2.466 174.519 177.300 -0.526 0.000 1.215 120 P CA -0.957 61.827 63.100 -0.527 0.000 0.780 120 P CB 0.113 31.567 31.700 -0.411 0.000 0.898 121 P HA 0.245 nan 4.420 nan 0.000 0.277 121 P C -0.701 176.392 177.300 -0.344 0.000 1.271 121 P CA 0.052 62.871 63.100 -0.467 0.000 0.795 121 P CB 0.655 32.067 31.700 -0.480 0.000 1.101 122 I N 0.203 120.626 120.570 -0.245 0.000 2.474 122 I HA 0.178 4.350 4.170 0.004 0.000 0.294 122 I C -0.091 175.903 176.117 -0.207 0.000 1.005 122 I CA -0.816 60.362 61.300 -0.203 0.000 1.113 122 I CB 1.182 39.082 38.000 -0.168 0.000 1.289 122 I HN 0.279 nan 8.210 nan 0.000 0.436 123 c N 4.981 123.466 118.600 -0.192 0.000 2.168 123 c HA 0.345 4.917 4.570 0.004 0.000 0.333 123 c C 0.784 174.800 174.090 -0.122 0.000 1.106 123 c CA -0.510 55.716 56.329 -0.173 0.000 1.574 123 c CB -0.698 41.707 42.510 -0.175 0.000 2.055 123 c HN 0.645 nan 8.230 nan 0.000 0.473 124 E N 2.278 122.298 120.200 -0.300 0.000 2.313 124 E HA 0.214 4.566 4.350 0.004 0.000 0.272 124 E C 0.096 176.598 176.600 -0.163 0.000 1.038 124 E CA -0.208 56.007 56.400 -0.309 0.000 0.863 124 E CB 0.564 29.885 29.700 -0.632 0.000 1.060 124 E HN 0.486 nan 8.360 nan 0.000 0.402 125 K N 2.112 122.494 120.400 -0.030 0.000 2.484 125 K HA 0.070 4.392 4.320 0.004 0.000 0.280 125 K C -0.816 175.762 176.600 -0.037 0.000 1.013 125 K CA -0.217 55.932 56.287 -0.230 0.000 1.029 125 K CB 0.459 32.877 32.500 -0.137 0.000 0.902 125 K HN 0.325 nan 8.250 nan 0.000 0.481 126 V N 6.713 126.548 119.914 -0.132 0.000 2.470 126 V HA 0.126 4.248 4.120 0.004 0.000 0.276 126 V C 0.095 176.182 176.094 -0.011 0.000 1.040 126 V CA -0.000 62.310 62.300 0.018 0.000 1.008 126 V CB 0.257 32.037 31.823 -0.071 0.000 0.990 126 V HN 0.572 nan 8.190 nan 0.000 0.477 127 L N 6.028 127.249 121.223 -0.002 0.000 2.386 127 L HA 0.708 5.050 4.340 0.004 0.000 0.271 127 L C -0.360 176.477 176.870 -0.055 0.000 0.993 127 L CA -0.421 54.410 54.840 -0.014 0.000 0.819 127 L CB 2.082 44.154 42.059 0.020 0.000 1.294 127 L HN 0.818 nan 8.230 nan 0.000 0.414 128 c N -0.836 117.733 118.600 -0.052 0.000 2.634 128 c HA 0.840 5.413 4.570 0.004 0.000 0.313 128 c C 0.745 174.928 174.090 0.155 0.000 1.198 128 c CA -0.799 55.491 56.329 -0.065 0.000 1.605 128 c CB 1.010 43.301 42.510 -0.364 0.000 2.196 128 c HN 0.902 nan 8.230 nan 0.000 0.486 129 T N -0.002 114.679 114.554 0.212 0.000 2.802 129 T HA 0.458 4.810 4.350 0.004 0.000 0.305 129 T C -2.441 172.573 174.700 0.522 0.000 1.053 129 T CA -0.524 61.757 62.100 0.302 0.000 1.058 129 T CB -0.508 68.477 68.868 0.194 0.000 0.988 129 T HN 0.712 nan 8.240 nan 0.000 0.539 130 P HA 0.188 nan 4.420 nan 0.000 0.268 130 P C -2.159 175.098 177.300 -0.072 0.000 1.208 130 P CA -1.069 62.245 63.100 0.356 0.000 0.777 130 P CB -0.529 31.352 31.700 0.301 0.000 0.875 131 P HA 0.200 nan 4.420 nan 0.000 0.272 131 P C -2.501 174.490 177.300 -0.514 0.000 1.240 131 P CA -1.377 61.026 63.100 -1.162 0.000 0.791 131 P CB -0.952 29.755 31.700 -1.655 0.000 0.978 132 P HA 0.169 nan 4.420 nan 0.000 0.268 132 P C -0.606 176.680 177.300 -0.025 0.000 1.205 132 P CA 0.139 63.152 63.100 -0.145 0.000 0.771 132 P CB 0.141 31.754 31.700 -0.144 0.000 0.858 133 K N 3.118 123.531 120.400 0.022 0.000 2.349 133 K HA 0.305 4.627 4.320 0.004 0.000 0.288 133 K C 0.380 177.004 176.600 0.039 0.000 1.058 133 K CA -0.140 56.195 56.287 0.079 0.000 0.953 133 K CB -0.248 32.281 32.500 0.048 0.000 0.997 133 K HN 0.459 nan 8.250 nan 0.000 0.477 134 I N -1.421 119.194 120.570 0.074 0.000 2.498 134 I HA 0.370 4.542 4.170 0.004 0.000 0.301 134 I C -0.469 175.621 176.117 -0.046 0.000 0.984 134 I CA -0.942 60.351 61.300 -0.012 0.000 1.204 134 I CB 1.416 39.380 38.000 -0.061 0.000 1.362 134 I HN 0.262 nan 8.210 nan 0.000 0.471 135 K N 4.603 124.953 120.400 -0.083 0.000 2.322 135 K HA 0.224 4.546 4.320 0.004 0.000 0.283 135 K C -0.059 176.420 176.600 -0.202 0.000 1.042 135 K CA -0.110 56.111 56.287 -0.110 0.000 0.958 135 K CB 0.197 32.647 32.500 -0.084 0.000 0.984 135 K HN 0.797 nan 8.250 nan 0.000 0.473 136 N N 0.187 118.726 118.700 -0.267 0.000 2.782 136 N HA -0.152 4.590 4.740 0.004 0.000 0.251 136 N C -0.261 174.949 175.510 -0.500 0.000 1.101 136 N CA 1.239 53.966 53.050 -0.538 0.000 0.764 136 N CB -0.948 36.922 38.487 -1.028 0.000 1.122 136 N HN 0.850 nan 8.380 nan 0.000 0.561 137 G N -0.370 108.284 108.800 -0.243 0.000 2.718 137 G HA2 0.643 4.605 3.960 0.004 0.000 0.295 137 G HA3 0.643 4.605 3.960 0.004 0.000 0.295 137 G C -1.202 173.679 174.900 -0.030 0.000 1.421 137 G CA -0.594 44.432 45.100 -0.122 0.000 0.902 137 G HN 0.042 nan 8.290 nan 0.000 0.501 138 K N -0.332 120.053 120.400 -0.025 0.000 2.435 138 K HA 0.566 4.888 4.320 0.004 0.000 0.251 138 K C -0.943 175.553 176.600 -0.175 0.000 0.954 138 K CA -0.953 55.264 56.287 -0.117 0.000 0.820 138 K CB 2.305 34.699 32.500 -0.176 0.000 1.292 138 K HN 0.893 nan 8.250 nan 0.000 0.436 139 H N -2.277 116.581 119.070 -0.354 0.000 2.651 139 H HA 0.455 5.013 4.556 0.004 0.000 0.353 139 H C -0.391 174.768 175.328 -0.281 0.000 1.178 139 H CA -0.976 54.726 56.048 -0.575 0.000 1.224 139 H CB 0.928 29.955 29.762 -1.225 0.000 1.702 139 H HN 0.534 nan 8.280 nan 0.000 0.550 140 T N -1.544 112.977 114.554 -0.055 0.000 2.860 140 T HA 0.179 4.531 4.350 0.004 0.000 0.299 140 T C -0.093 174.765 174.700 0.263 0.000 1.045 140 T CA -0.376 61.718 62.100 -0.010 0.000 1.071 140 T CB -0.207 68.661 68.868 0.000 0.000 0.985 140 T HN 0.692 nan 8.240 nan 0.000 0.537 141 F N 0.163 120.180 119.950 0.112 0.000 3.074 141 F HA -0.255 4.275 4.527 0.004 0.000 0.287 141 F C 1.842 177.784 175.800 0.237 0.000 0.932 141 F CA 0.514 58.632 58.000 0.197 0.000 0.995 141 F CB -2.700 36.518 39.000 0.363 0.000 0.966 141 F HN 0.816 nan 8.300 nan 0.000 0.721 142 S N -1.215 114.561 115.700 0.128 0.000 2.419 142 S HA -0.168 4.305 4.470 0.004 0.000 0.233 142 S C 1.598 176.252 174.600 0.091 0.000 1.016 142 S CA 1.431 59.631 58.200 0.001 0.000 0.974 142 S CB 0.031 63.090 63.200 -0.235 0.000 0.786 142 S HN 0.535 nan 8.310 nan 0.000 0.492 143 E N 0.982 121.231 120.200 0.081 0.000 2.474 143 E HA 0.245 4.598 4.350 0.004 0.000 0.194 143 E C -0.004 176.631 176.600 0.059 0.000 1.041 143 E CA -0.029 56.404 56.400 0.056 0.000 0.874 143 E CB 0.214 29.925 29.700 0.019 0.000 0.914 143 E HN 0.376 nan 8.360 nan 0.000 0.498 144 V N 2.475 122.438 119.914 0.082 0.000 2.479 144 V HA -0.037 4.086 4.120 0.004 0.000 0.281 144 V C 1.398 177.423 176.094 -0.116 0.000 1.031 144 V CA 0.467 62.704 62.300 -0.105 0.000 1.038 144 V CB 0.893 32.514 31.823 -0.337 0.000 0.981 144 V HN 0.118 nan 8.190 nan 0.000 0.478 145 E N 3.067 123.198 120.200 -0.115 0.000 2.102 145 E HA 0.054 4.406 4.350 0.004 0.000 0.190 145 E C -0.082 176.505 176.600 -0.022 0.000 0.971 145 E CA 0.606 56.994 56.400 -0.021 0.000 0.821 145 E CB 0.463 30.160 29.700 -0.005 0.000 0.777 145 E HN 0.563 nan 8.360 nan 0.000 0.460 146 V N 1.505 121.332 119.914 -0.145 0.000 2.448 146 V HA 0.311 4.433 4.120 0.004 0.000 0.295 146 V C -0.898 175.058 176.094 -0.229 0.000 1.025 146 V CA -0.658 61.598 62.300 -0.074 0.000 0.859 146 V CB 1.089 32.892 31.823 -0.032 0.000 0.988 146 V HN 0.018 nan 8.190 nan 0.000 0.431 147 F N 3.037 123.008 119.950 0.034 0.000 2.458 147 F HA 0.530 5.059 4.527 0.004 0.000 0.336 147 F C 0.770 176.517 175.800 -0.088 0.000 1.114 147 F CA -0.565 57.425 58.000 -0.016 0.000 0.987 147 F CB 1.582 40.612 39.000 0.051 0.000 1.130 147 F HN 0.671 nan 8.300 nan 0.000 0.458 148 E N 1.887 122.128 120.200 0.069 0.000 2.561 148 E HA 0.231 4.583 4.350 0.004 0.000 0.254 148 E C -1.077 175.534 176.600 0.019 0.000 1.213 148 E CA -0.843 55.569 56.400 0.019 0.000 0.995 148 E CB 0.656 30.354 29.700 -0.003 0.000 1.233 148 E HN 0.540 nan 8.360 nan 0.000 0.556 149 Y N 0.630 120.859 120.300 -0.118 0.000 2.712 149 Y HA -0.017 4.535 4.550 0.004 0.000 0.333 149 Y C 0.902 176.758 175.900 -0.073 0.000 1.225 149 Y CA 0.858 58.889 58.100 -0.115 0.000 1.499 149 Y CB 0.078 38.452 38.460 -0.142 0.000 1.288 149 Y HN 0.685 nan 8.280 nan 0.000 0.575 150 L N 2.292 123.153 121.223 -0.604 0.000 4.884 150 L HA -0.337 4.005 4.340 0.004 0.000 0.430 150 L C -0.508 176.244 176.870 -0.196 0.000 1.087 150 L CA 0.768 55.320 54.840 -0.480 0.000 1.033 150 L CB -1.109 40.633 42.059 -0.529 0.000 2.030 150 L HN 0.615 nan 8.230 nan 0.000 0.762 151 D N 1.366 121.705 120.400 -0.103 0.000 2.346 151 D HA 0.473 5.116 4.640 0.004 0.000 0.260 151 D C 0.542 176.882 176.300 0.068 0.000 1.252 151 D CA 0.939 54.932 54.000 -0.012 0.000 0.895 151 D CB 0.962 41.827 40.800 0.108 0.000 1.097 151 D HN 0.305 nan 8.370 nan 0.000 0.489 152 A N 2.337 125.202 122.820 0.076 0.000 2.306 152 A HA 0.616 4.938 4.320 0.004 0.000 0.314 152 A C -0.160 177.527 177.584 0.172 0.000 1.164 152 A CA -0.675 51.462 52.037 0.168 0.000 0.822 152 A CB 0.936 20.018 19.000 0.137 0.000 1.130 152 A HN 0.399 nan 8.150 nan 0.000 0.496 153 V N 0.135 120.140 119.914 0.152 0.000 2.531 153 V HA 0.749 4.871 4.120 0.004 0.000 0.301 153 V C -0.267 175.861 176.094 0.056 0.000 1.034 153 V CA -0.421 61.932 62.300 0.088 0.000 0.865 153 V CB 1.113 32.835 31.823 -0.168 0.000 0.995 153 V HN 0.731 nan 8.190 nan 0.000 0.424 154 T N 5.023 119.620 114.554 0.071 0.000 2.767 154 T HA 0.592 4.944 4.350 0.004 0.000 0.284 154 T C -0.730 173.974 174.700 0.007 0.000 0.973 154 T CA 0.063 62.211 62.100 0.080 0.000 0.996 154 T CB 0.588 69.510 68.868 0.090 0.000 0.927 154 T HN 0.613 nan 8.240 nan 0.000 0.456 155 Y N 2.078 122.396 120.300 0.029 0.000 2.310 155 Y HA 0.474 5.026 4.550 0.004 0.000 0.326 155 Y C 0.997 176.896 175.900 -0.002 0.000 1.151 155 Y CA -0.291 57.818 58.100 0.015 0.000 1.195 155 Y CB 1.261 39.709 38.460 -0.020 0.000 1.210 155 Y HN 0.704 nan 8.280 nan 0.000 0.483 156 S N 1.066 116.842 115.700 0.127 0.000 2.572 156 S HA 0.517 4.989 4.470 0.004 0.000 0.274 156 S C -1.046 173.569 174.600 0.024 0.000 1.150 156 S CA -1.055 57.180 58.200 0.059 0.000 0.944 156 S CB 0.276 63.488 63.200 0.020 0.000 1.071 156 S HN 0.660 nan 8.310 nan 0.000 0.479 157 c N 2.834 121.440 118.600 0.010 0.000 2.657 157 c HA 0.392 4.964 4.570 0.004 0.000 0.404 157 c C 0.780 174.854 174.090 -0.027 0.000 1.291 157 c CA -0.196 56.108 56.329 -0.042 0.000 2.218 157 c CB -0.605 41.908 42.510 0.006 0.000 2.687 157 c HN 0.841 nan 8.230 nan 0.000 0.634 158 D N 2.153 122.493 120.400 -0.100 0.000 2.368 158 D HA 0.248 4.890 4.640 0.004 0.000 0.240 158 D C -1.998 174.406 176.300 0.172 0.000 1.169 158 D CA -0.707 53.287 54.000 -0.010 0.000 0.906 158 D CB -0.118 40.627 40.800 -0.092 0.000 1.187 158 D HN 0.349 nan 8.370 nan 0.000 0.435 159 P HA 0.124 nan 4.420 nan 0.000 0.268 159 P C -0.875 176.515 177.300 0.149 0.000 1.208 159 P CA -0.256 62.912 63.100 0.113 0.000 0.777 159 P CB 0.320 32.053 31.700 0.055 0.000 0.875 160 A N 4.134 126.971 122.820 0.029 0.000 2.583 160 A HA 0.079 4.401 4.320 0.004 0.000 0.249 160 A C -1.144 176.369 177.584 -0.119 0.000 1.035 160 A CA -0.319 51.655 52.037 -0.105 0.000 0.777 160 A CB -1.086 17.848 19.000 -0.110 0.000 0.942 160 A HN 0.466 nan 8.150 nan 0.000 0.516 161 P HA 0.291 nan 4.420 nan 0.000 0.253 161 P C 0.605 177.831 177.300 -0.123 0.000 1.508 161 P CA 1.037 64.043 63.100 -0.157 0.000 0.883 161 P CB -0.033 31.527 31.700 -0.232 0.000 1.519 162 G N 1.707 110.441 108.800 -0.111 0.000 2.470 162 G HA2 0.002 3.964 3.960 0.004 0.000 0.145 162 G HA3 0.002 3.964 3.960 0.004 0.000 0.145 162 G C -2.221 172.644 174.900 -0.059 0.000 1.223 162 G CA -0.278 44.781 45.100 -0.069 0.000 1.058 162 G HN -0.058 nan 8.290 nan 0.000 0.469 163 P HA 0.226 nan 4.420 nan 0.000 0.231 163 P C -0.563 176.748 177.300 0.019 0.000 1.168 163 P CA 0.888 63.989 63.100 0.000 0.000 0.779 163 P CB 0.245 31.958 31.700 0.022 0.000 0.844 164 D N 1.583 121.971 120.400 -0.020 0.000 2.308 164 D HA 0.302 4.944 4.640 0.004 0.000 0.242 164 D C -2.440 173.710 176.300 -0.249 0.000 1.059 164 D CA -1.470 52.513 54.000 -0.028 0.000 0.830 164 D CB 2.364 43.238 40.800 0.124 0.000 1.161 164 D HN 0.146 nan 8.370 nan 0.000 0.494 165 P HA 0.326 nan 4.420 nan 0.000 0.280 165 P C -0.487 176.624 177.300 -0.316 0.000 1.272 165 P CA -0.613 62.279 63.100 -0.346 0.000 0.819 165 P CB 0.818 32.348 31.700 -0.283 0.000 1.122 166 F N -0.067 119.813 119.950 -0.117 0.000 2.495 166 F HA 0.134 4.663 4.527 0.004 0.000 0.365 166 F C 1.199 176.942 175.800 -0.095 0.000 1.090 166 F CA 0.559 58.506 58.000 -0.088 0.000 1.235 166 F CB 0.384 39.346 39.000 -0.064 0.000 1.119 166 F HN 0.086 nan 8.300 nan 0.000 0.562 167 S N 4.357 120.119 115.700 0.103 0.000 2.489 167 S HA 0.428 4.900 4.470 0.004 0.000 0.291 167 S C -0.685 173.889 174.600 -0.042 0.000 1.151 167 S CA -0.666 57.551 58.200 0.028 0.000 1.082 167 S CB 1.365 64.577 63.200 0.021 0.000 1.019 167 S HN 0.482 nan 8.310 nan 0.000 0.492 168 L N 4.386 125.596 121.223 -0.021 0.000 2.260 168 L HA 0.522 4.865 4.340 0.004 0.000 0.289 168 L C -1.382 175.407 176.870 -0.134 0.000 1.057 168 L CA -0.180 54.626 54.840 -0.056 0.000 0.811 168 L CB 0.168 42.236 42.059 0.015 0.000 1.184 168 L HN 0.534 nan 8.230 nan 0.000 0.429 169 I N 6.064 126.482 120.570 -0.253 0.000 2.330 169 I HA 0.793 4.965 4.170 0.004 0.000 0.289 169 I C 0.681 176.727 176.117 -0.118 0.000 1.001 169 I CA 0.068 61.181 61.300 -0.310 0.000 1.193 169 I CB 0.995 38.702 38.000 -0.490 0.000 1.345 169 I HN 0.782 nan 8.210 nan 0.000 0.461 170 G N 4.567 113.366 108.800 -0.002 0.000 2.483 170 G HA2 -0.121 3.841 3.960 0.004 0.000 0.521 170 G HA3 -0.121 3.841 3.960 0.004 0.000 0.521 170 G C -0.731 174.174 174.900 0.008 0.000 1.278 170 G CA -0.957 44.140 45.100 -0.005 0.000 0.965 170 G HN 0.557 nan 8.290 nan 0.000 0.504 171 E N 0.347 120.545 120.200 -0.004 0.000 2.324 171 E HA 0.358 4.710 4.350 0.004 0.000 0.271 171 E C 1.676 178.285 176.600 0.015 0.000 1.028 171 E CA 0.349 56.761 56.400 0.020 0.000 0.890 171 E CB 0.909 30.626 29.700 0.029 0.000 1.004 171 E HN 0.691 nan 8.360 nan 0.000 0.431 172 S N 1.809 117.545 115.700 0.061 0.000 2.387 172 S HA -0.063 4.409 4.470 0.004 0.000 0.226 172 S C 0.929 175.638 174.600 0.181 0.000 1.026 172 S CA 0.397 58.665 58.200 0.112 0.000 0.972 172 S CB 0.175 63.441 63.200 0.109 0.000 0.814 172 S HN 0.348 nan 8.310 nan 0.000 0.477 173 T N 3.851 118.490 114.554 0.143 0.000 2.749 173 T HA 0.673 5.025 4.350 0.004 0.000 0.287 173 T C -0.233 174.571 174.700 0.173 0.000 0.970 173 T CA -0.645 61.553 62.100 0.165 0.000 0.980 173 T CB 0.897 69.851 68.868 0.144 0.000 0.924 173 T HN 0.492 nan 8.240 nan 0.000 0.456 174 I N 1.009 121.693 120.570 0.189 0.000 2.569 174 I HA 0.826 4.998 4.170 0.004 0.000 0.296 174 I C -0.823 175.490 176.117 0.326 0.000 1.028 174 I CA -1.584 59.822 61.300 0.177 0.000 1.082 174 I CB 1.549 39.607 38.000 0.096 0.000 1.264 174 I HN 0.641 nan 8.210 nan 0.000 0.429 175 Y N 2.878 123.302 120.300 0.207 0.000 2.598 175 Y HA 0.696 5.248 4.550 0.003 0.000 0.340 175 Y C -0.361 175.453 175.900 -0.144 0.000 1.038 175 Y CA -1.802 56.346 58.100 0.080 0.000 1.100 175 Y CB 0.792 39.209 38.460 -0.072 0.000 1.281 175 Y HN 0.808 nan 8.280 nan 0.000 0.488 176 c N 3.507 121.888 118.600 -0.366 0.000 2.555 176 c HA 0.639 5.212 4.570 0.004 0.000 0.385 176 c C 1.184 175.115 174.090 -0.264 0.000 1.296 176 c CA 0.323 56.237 56.329 -0.690 0.000 1.757 176 c CB -1.766 40.336 42.510 -0.681 0.000 2.445 176 c HN 1.053 nan 8.230 nan 0.000 0.571 177 G N 4.013 112.661 108.800 -0.254 0.000 2.588 177 G HA2 0.113 4.075 3.960 0.004 0.000 0.278 177 G HA3 0.113 4.075 3.960 0.004 0.000 0.278 177 G C 0.768 175.793 174.900 0.209 0.000 1.307 177 G CA -0.071 45.022 45.100 -0.012 0.000 1.016 177 G HN 0.798 nan 8.290 nan 0.000 0.503 178 D N -0.733 119.823 120.400 0.260 0.000 2.277 178 D HA -0.076 4.566 4.640 0.004 0.000 0.208 178 D C 0.929 177.237 176.300 0.012 0.000 0.962 178 D CA 0.516 54.596 54.000 0.134 0.000 0.865 178 D CB 0.143 41.002 40.800 0.098 0.000 0.939 178 D HN 0.267 nan 8.370 nan 0.000 0.510 179 N N 0.395 119.090 118.700 -0.009 0.000 2.327 179 N HA 0.006 4.748 4.740 0.004 0.000 0.231 179 N C -0.059 175.386 175.510 -0.108 0.000 1.130 179 N CA 0.054 53.073 53.050 -0.052 0.000 0.845 179 N CB 0.963 39.429 38.487 -0.035 0.000 1.073 179 N HN -0.134 nan 8.380 nan 0.000 0.496 180 S N -0.680 114.941 115.700 -0.132 0.000 3.445 180 S HA -0.146 4.326 4.470 0.004 0.000 0.319 180 S C 0.252 174.728 174.600 -0.206 0.000 1.209 180 S CA 0.922 59.008 58.200 -0.189 0.000 0.934 180 S CB -1.839 61.218 63.200 -0.238 0.000 0.999 180 S HN 0.430 nan 8.310 nan 0.000 0.582 181 V N -3.116 116.683 119.914 -0.192 0.000 2.769 181 V HA 0.820 4.942 4.120 0.004 0.000 0.312 181 V C 0.089 176.046 176.094 -0.229 0.000 1.061 181 V CA -1.608 60.601 62.300 -0.152 0.000 0.931 181 V CB 0.949 32.740 31.823 -0.053 0.000 1.010 181 V HN 0.304 nan 8.190 nan 0.000 0.433 182 W N 2.987 124.209 121.300 -0.129 0.000 2.308 182 W HA 0.384 5.046 4.660 0.004 0.000 0.324 182 W C 2.043 178.417 176.519 -0.242 0.000 1.387 182 W CA 0.849 58.078 57.345 -0.192 0.000 1.250 182 W CB 0.688 30.040 29.460 -0.180 0.000 1.257 182 W HN 1.018 nan 8.180 nan 0.000 0.554 183 S N 2.463 118.021 115.700 -0.237 0.000 2.393 183 S HA -0.274 4.198 4.470 0.004 0.000 0.234 183 S C 0.889 175.371 174.600 -0.196 0.000 1.064 183 S CA 1.179 59.134 58.200 -0.408 0.000 1.088 183 S CB -0.149 62.395 63.200 -1.092 0.000 0.939 183 S HN 0.610 nan 8.310 nan 0.000 0.448 184 R N -0.050 120.379 120.500 -0.119 0.000 2.836 184 R HA 0.684 5.026 4.340 0.004 0.000 0.269 184 R C -0.887 175.375 176.300 -0.063 0.000 1.010 184 R CA -0.353 55.703 56.100 -0.074 0.000 0.930 184 R CB 1.802 32.062 30.300 -0.065 0.000 1.218 184 R HN 0.350 nan 8.270 nan 0.000 0.473 185 A N 1.239 124.012 122.820 -0.077 0.000 2.445 185 A HA 0.474 4.796 4.320 0.004 0.000 0.242 185 A C -0.074 177.400 177.584 -0.183 0.000 1.075 185 A CA 0.077 52.050 52.037 -0.107 0.000 0.777 185 A CB 0.312 19.257 19.000 -0.092 0.000 1.013 185 A HN 0.764 nan 8.150 nan 0.000 0.493 186 A N 3.949 126.613 122.820 -0.259 0.000 2.520 186 A HA 0.508 4.830 4.320 0.004 0.000 0.245 186 A C -1.523 175.795 177.584 -0.443 0.000 1.072 186 A CA -0.807 50.947 52.037 -0.471 0.000 0.761 186 A CB -0.622 18.090 19.000 -0.481 0.000 1.004 186 A HN 0.745 nan 8.150 nan 0.000 0.499 187 P HA 0.248 nan 4.420 nan 0.000 0.274 187 P C -0.526 176.591 177.300 -0.305 0.000 1.256 187 P CA -0.216 62.675 63.100 -0.349 0.000 0.795 187 P CB 0.670 32.196 31.700 -0.291 0.000 1.038 188 E N -0.662 119.408 120.200 -0.217 0.000 2.191 188 E HA 0.352 4.704 4.350 0.004 0.000 0.274 188 E C -0.915 175.589 176.600 -0.161 0.000 0.948 188 E CA -0.622 55.669 56.400 -0.182 0.000 0.802 188 E CB 1.174 30.777 29.700 -0.161 0.000 1.137 188 E HN 0.316 nan 8.360 nan 0.000 0.397 189 c N 3.891 122.402 118.600 -0.147 0.000 2.288 189 c HA 0.321 4.893 4.570 0.004 0.000 0.328 189 c C 0.009 174.076 174.090 -0.038 0.000 1.071 189 c CA -0.588 55.660 56.329 -0.134 0.000 1.594 189 c CB -0.934 41.415 42.510 -0.268 0.000 1.700 189 c HN 0.521 nan 8.230 nan 0.000 0.436 190 K N 1.584 122.012 120.400 0.047 0.000 2.259 190 K HA 0.612 4.934 4.320 0.004 0.000 0.249 190 K C -0.710 175.983 176.600 0.156 0.000 0.942 190 K CA -0.472 55.884 56.287 0.115 0.000 0.816 190 K CB 1.559 34.052 32.500 -0.011 0.000 1.155 190 K HN 0.258 nan 8.250 nan 0.000 0.428 191 V N 4.320 124.316 119.914 0.137 0.000 2.381 191 V HA 0.080 4.202 4.120 0.004 0.000 0.257 191 V C -0.314 175.800 176.094 0.034 0.000 1.057 191 V CA -0.407 61.898 62.300 0.008 0.000 1.013 191 V CB 0.597 32.358 31.823 -0.104 0.000 1.069 191 V HN 0.398 nan 8.190 nan 0.000 0.484 192 V N 6.088 126.041 119.914 0.065 0.000 2.347 192 V HA 0.474 4.596 4.120 0.004 0.000 0.280 192 V C 0.098 176.305 176.094 0.189 0.000 1.021 192 V CA -0.583 61.771 62.300 0.091 0.000 0.847 192 V CB 1.376 33.249 31.823 0.084 0.000 0.990 192 V HN 0.828 nan 8.190 nan 0.000 0.444 193 K N 4.230 124.691 120.400 0.101 0.000 2.601 193 K HA 0.490 4.812 4.320 0.004 0.000 0.249 193 K C -1.231 175.353 176.600 -0.028 0.000 0.966 193 K CA -0.395 55.932 56.287 0.067 0.000 0.827 193 K CB 1.657 34.216 32.500 0.099 0.000 1.178 193 K HN 0.706 nan 8.250 nan 0.000 0.437 194 c N 3.161 121.697 118.600 -0.107 0.000 2.459 194 c HA 0.425 4.997 4.570 0.004 0.000 0.374 194 c C 0.370 174.511 174.090 0.084 0.000 1.241 194 c CA -0.727 55.476 56.329 -0.211 0.000 2.352 194 c CB 0.383 42.400 42.510 -0.821 0.000 2.490 194 c HN 0.899 nan 8.230 nan 0.000 0.583 195 R N 1.157 121.764 120.500 0.178 0.000 2.694 195 R HA 0.262 4.604 4.340 0.004 0.000 0.268 195 R C -0.572 176.002 176.300 0.457 0.000 1.061 195 R CA -0.220 56.067 56.100 0.312 0.000 1.133 195 R CB 0.255 30.706 30.300 0.253 0.000 1.020 195 R HN 0.573 nan 8.270 nan 0.000 0.475 196 F N 3.524 123.627 119.950 0.255 0.000 2.533 196 F HA 0.148 4.677 4.527 0.004 0.000 0.378 196 F C -1.656 174.154 175.800 0.018 0.000 1.070 196 F CA -1.846 56.277 58.000 0.205 0.000 1.172 196 F CB 0.520 39.644 39.000 0.206 0.000 1.085 196 F HN 0.481 nan 8.300 nan 0.000 0.552 197 P HA 0.154 nan 4.420 nan 0.000 0.281 197 P C -1.069 176.186 177.300 -0.076 0.000 1.286 197 P CA -0.054 62.819 63.100 -0.378 0.000 0.772 197 P CB 1.592 32.782 31.700 -0.849 0.000 0.862 198 V N 5.457 125.315 119.914 -0.093 0.000 2.483 198 V HA 0.338 4.460 4.120 0.004 0.000 0.297 198 V C -0.798 175.129 176.094 -0.279 0.000 1.027 198 V CA -0.791 61.474 62.300 -0.058 0.000 0.855 198 V CB 2.103 33.973 31.823 0.078 0.000 0.995 198 V HN 0.212 nan 8.190 nan 0.000 0.424 199 V N 7.056 126.732 119.914 -0.396 0.000 2.384 199 V HA 0.434 4.556 4.120 0.004 0.000 0.287 199 V C 0.072 176.002 176.094 -0.274 0.000 1.020 199 V CA -0.744 61.278 62.300 -0.462 0.000 0.850 199 V CB 1.737 33.089 31.823 -0.786 0.000 0.987 199 V HN 1.032 nan 8.190 nan 0.000 0.436 200 E N 5.190 125.246 120.200 -0.240 0.000 2.344 200 E HA 0.200 4.552 4.350 0.004 0.000 0.270 200 E C 0.166 176.581 176.600 -0.308 0.000 1.021 200 E CA -0.348 55.923 56.400 -0.215 0.000 0.887 200 E CB 0.049 29.649 29.700 -0.167 0.000 0.997 200 E HN 0.624 nan 8.360 nan 0.000 0.429 201 N N 1.204 119.687 118.700 -0.361 0.000 2.747 201 N HA -0.148 4.595 4.740 0.004 0.000 0.249 201 N C -0.503 174.734 175.510 -0.455 0.000 1.107 201 N CA 1.338 54.024 53.050 -0.607 0.000 0.707 201 N CB -1.350 36.331 38.487 -1.343 0.000 1.054 201 N HN 0.765 nan 8.380 nan 0.000 0.555 202 G N -0.605 108.046 108.800 -0.249 0.000 2.659 202 G HA2 0.598 4.560 3.960 0.004 0.000 0.296 202 G HA3 0.598 4.560 3.960 0.004 0.000 0.296 202 G C -0.892 174.009 174.900 0.001 0.000 1.369 202 G CA -0.582 44.446 45.100 -0.121 0.000 0.937 202 G HN -0.036 nan 8.290 nan 0.000 0.485 203 K N 0.975 121.426 120.400 0.085 0.000 2.259 203 K HA 0.349 4.671 4.320 0.004 0.000 0.252 203 K C -0.446 176.250 176.600 0.160 0.000 0.936 203 K CA -0.757 55.608 56.287 0.129 0.000 0.810 203 K CB 2.824 35.376 32.500 0.086 0.000 1.143 203 K HN 0.662 nan 8.250 nan 0.000 0.427 204 Q N 2.298 122.147 119.800 0.083 0.000 2.314 204 Q HA 0.131 4.473 4.340 0.004 0.000 0.258 204 Q C 0.732 176.605 176.000 -0.211 0.000 0.954 204 Q CA 0.048 55.655 55.803 -0.326 0.000 0.890 204 Q CB 0.513 28.974 28.738 -0.462 0.000 1.210 204 Q HN 0.715 nan 8.270 nan 0.000 0.410 205 I N -0.477 119.877 120.570 -0.360 0.000 4.032 205 I HA 0.286 4.458 4.170 0.004 0.000 0.313 205 I C 0.233 176.275 176.117 -0.124 0.000 1.272 205 I CA -0.348 60.893 61.300 -0.098 0.000 1.307 205 I CB 0.818 38.794 38.000 -0.040 0.000 1.155 205 I HN 0.393 nan 8.210 nan 0.000 0.431 206 S N 0.190 115.609 115.700 -0.469 0.000 2.579 206 S HA 0.691 5.163 4.470 0.004 0.000 0.272 206 S C 0.351 174.638 174.600 -0.523 0.000 1.141 206 S CA -0.080 57.919 58.200 -0.335 0.000 0.843 206 S CB 1.428 64.536 63.200 -0.153 0.000 1.122 206 S HN 1.182 nan 8.310 nan 0.000 0.468 207 G N 0.856 109.516 108.800 -0.233 0.000 2.326 207 G HA2 -0.177 3.785 3.960 0.004 0.000 0.286 207 G HA3 -0.177 3.785 3.960 0.004 0.000 0.286 207 G C -0.452 174.384 174.900 -0.107 0.000 1.096 207 G CA -0.243 44.791 45.100 -0.111 0.000 1.003 207 G HN 0.736 nan 8.290 nan 0.000 0.503 208 F N 0.185 120.148 119.950 0.022 0.000 2.443 208 F HA 0.592 5.121 4.527 0.004 0.000 0.353 208 F C 1.215 177.002 175.800 -0.022 0.000 1.101 208 F CA 1.082 59.100 58.000 0.030 0.000 1.226 208 F CB 1.755 40.765 39.000 0.016 0.000 1.140 208 F HN 0.634 nan 8.300 nan 0.000 0.557 209 G N 2.228 111.096 108.800 0.112 0.000 2.328 209 G HA2 0.197 4.159 3.960 0.004 0.000 0.299 209 G HA3 0.197 4.159 3.960 0.004 0.000 0.299 209 G C -0.464 174.347 174.900 -0.148 0.000 1.435 209 G CA -0.682 44.356 45.100 -0.102 0.000 0.865 209 G HN 0.606 nan 8.290 nan 0.000 0.601 210 K N -0.876 119.468 120.400 -0.093 0.000 2.323 210 K HA 0.294 4.617 4.320 0.004 0.000 0.197 210 K C 0.550 177.107 176.600 -0.072 0.000 1.043 210 K CA 0.440 56.787 56.287 0.100 0.000 0.997 210 K CB 0.484 33.034 32.500 0.085 0.000 0.807 210 K HN 0.233 nan 8.250 nan 0.000 0.497 211 K N 0.777 120.917 120.400 -0.433 0.000 2.378 211 K HA 0.369 4.691 4.320 0.004 0.000 0.252 211 K C -1.560 174.474 176.600 -0.943 0.000 0.931 211 K CA -0.732 55.237 56.287 -0.530 0.000 0.794 211 K CB 1.600 33.854 32.500 -0.410 0.000 1.181 211 K HN -0.105 nan 8.250 nan 0.000 0.425 212 F N 2.523 122.220 119.950 -0.423 0.000 2.477 212 F HA 0.407 4.936 4.527 0.004 0.000 0.335 212 F C -0.168 175.354 175.800 -0.463 0.000 1.130 212 F CA -0.716 57.091 58.000 -0.323 0.000 0.948 212 F CB 0.777 39.775 39.000 -0.005 0.000 1.154 212 F HN 0.464 nan 8.300 nan 0.000 0.439 213 Y N 0.189 120.556 120.300 0.112 0.000 2.780 213 Y HA 0.343 4.895 4.550 0.003 0.000 0.340 213 Y C -0.214 175.721 175.900 0.057 0.000 1.216 213 Y CA -1.256 56.882 58.100 0.063 0.000 1.245 213 Y CB 0.256 38.753 38.460 0.061 0.000 1.492 213 Y HN 0.419 nan 8.280 nan 0.000 0.660 214 Y N 2.395 122.782 120.300 0.146 0.000 2.610 214 Y HA 0.051 4.604 4.550 0.003 0.000 0.332 214 Y C 0.489 176.417 175.900 0.046 0.000 1.201 214 Y CA -0.499 57.625 58.100 0.040 0.000 1.465 214 Y CB 0.208 38.688 38.460 0.034 0.000 1.283 214 Y HN 0.484 nan 8.280 nan 0.000 0.563 215 K N 2.011 122.091 120.400 -0.533 0.000 3.160 215 K HA -0.205 4.117 4.320 0.004 0.000 0.280 215 K C -0.368 176.159 176.600 -0.121 0.000 1.154 215 K CA 0.849 56.879 56.287 -0.429 0.000 0.822 215 K CB -1.875 30.302 32.500 -0.539 0.000 1.239 215 K HN 0.725 nan 8.250 nan 0.000 0.489 216 A N 1.265 124.075 122.820 -0.017 0.000 2.409 216 A HA 0.373 4.695 4.320 0.004 0.000 0.267 216 A C 0.439 178.138 177.584 0.191 0.000 1.127 216 A CA 0.287 52.404 52.037 0.133 0.000 0.795 216 A CB 0.332 19.493 19.000 0.268 0.000 1.061 216 A HN 0.162 nan 8.150 nan 0.000 0.502 217 T N 2.677 117.304 114.554 0.122 0.000 2.749 217 T HA 0.520 4.873 4.350 0.004 0.000 0.287 217 T C -0.337 174.346 174.700 -0.029 0.000 0.970 217 T CA -0.268 61.868 62.100 0.059 0.000 0.980 217 T CB 0.916 69.790 68.868 0.010 0.000 0.924 217 T HN 0.431 nan 8.240 nan 0.000 0.456 218 V N 4.781 124.603 119.914 -0.154 0.000 2.588 218 V HA 0.522 4.644 4.120 0.004 0.000 0.304 218 V C -0.285 175.530 176.094 -0.465 0.000 1.042 218 V CA -0.854 61.188 62.300 -0.431 0.000 0.877 218 V CB 1.929 33.312 31.823 -0.734 0.000 0.996 218 V HN 0.849 nan 8.190 nan 0.000 0.425 219 M N 4.132 123.396 119.600 -0.560 0.000 2.508 219 M HA 0.664 5.147 4.480 0.004 0.000 0.327 219 M C -1.526 174.375 176.300 -0.664 0.000 1.160 219 M CA -0.273 54.773 55.300 -0.424 0.000 0.980 219 M CB 2.220 34.679 32.600 -0.236 0.000 1.693 219 M HN 0.498 nan 8.290 nan 0.000 0.452 220 F N 0.435 120.280 119.950 -0.176 0.000 2.563 220 F HA 0.480 5.010 4.527 0.003 0.000 0.316 220 F C -0.130 175.612 175.800 -0.097 0.000 1.076 220 F CA -0.688 57.217 58.000 -0.157 0.000 0.921 220 F CB 1.780 40.667 39.000 -0.188 0.000 1.209 220 F HN 0.452 nan 8.300 nan 0.000 0.462 221 E N 1.786 122.066 120.200 0.133 0.000 2.241 221 E HA 0.448 4.800 4.350 0.004 0.000 0.263 221 E C -1.426 175.212 176.600 0.063 0.000 0.882 221 E CA -0.562 55.882 56.400 0.074 0.000 0.769 221 E CB 1.406 31.134 29.700 0.048 0.000 1.185 221 E HN 0.713 nan 8.360 nan 0.000 0.415 222 c N 3.276 121.904 118.600 0.047 0.000 2.604 222 c HA 0.224 4.796 4.570 0.004 0.000 0.396 222 c C 0.679 174.800 174.090 0.052 0.000 1.282 222 c CA -0.578 55.765 56.329 0.024 0.000 2.292 222 c CB 0.042 42.588 42.510 0.060 0.000 2.633 222 c HN 0.733 nan 8.230 nan 0.000 0.620 223 D N 0.961 121.369 120.400 0.013 0.000 2.384 223 D HA 0.067 4.709 4.640 0.004 0.000 0.244 223 D C 0.085 176.534 176.300 0.248 0.000 1.251 223 D CA -0.029 54.017 54.000 0.078 0.000 0.961 223 D CB 0.461 41.241 40.800 -0.033 0.000 1.116 223 D HN 0.380 nan 8.370 nan 0.000 0.484 224 K N 0.096 120.625 120.400 0.216 0.000 2.453 224 K HA 0.128 4.451 4.320 0.004 0.000 0.280 224 K C 0.643 177.375 176.600 0.218 0.000 1.045 224 K CA 0.382 56.779 56.287 0.183 0.000 1.059 224 K CB 0.459 33.028 32.500 0.115 0.000 0.901 224 K HN 0.740 nan 8.250 nan 0.000 0.475 225 G N 3.302 112.161 108.800 0.098 0.000 2.182 225 G HA2 -0.256 3.706 3.960 0.004 0.000 0.248 225 G HA3 -0.256 3.706 3.960 0.004 0.000 0.248 225 G C -0.465 174.255 174.900 -0.300 0.000 1.042 225 G CA -0.322 44.726 45.100 -0.087 0.000 0.775 225 G HN 0.467 nan 8.290 nan 0.000 0.501 226 F N -0.153 119.831 119.950 0.056 0.000 2.561 226 F HA 0.603 5.132 4.527 0.003 0.000 0.313 226 F C 0.214 176.063 175.800 0.082 0.000 1.126 226 F CA -1.496 56.529 58.000 0.043 0.000 0.918 226 F CB 1.581 40.569 39.000 -0.020 0.000 1.199 226 F HN 0.282 nan 8.300 nan 0.000 0.444 227 Y N 2.014 122.399 120.300 0.141 0.000 2.361 227 Y HA 0.758 5.310 4.550 0.004 0.000 0.332 227 Y C -1.022 174.922 175.900 0.073 0.000 1.101 227 Y CA -1.616 56.531 58.100 0.079 0.000 1.137 227 Y CB 1.056 39.535 38.460 0.032 0.000 1.207 227 Y HN 0.561 nan 8.280 nan 0.000 0.463 228 L N 3.594 124.870 121.223 0.088 0.000 2.367 228 L HA 0.239 4.581 4.340 0.004 0.000 0.275 228 L C -0.794 176.078 176.870 0.002 0.000 1.129 228 L CA 0.352 55.186 54.840 -0.010 0.000 0.839 228 L CB 0.537 42.616 42.059 0.034 0.000 1.133 228 L HN 0.899 nan 8.230 nan 0.000 0.453 229 D N 4.294 124.634 120.400 -0.100 0.000 2.493 229 D HA 0.605 5.247 4.640 0.004 0.000 0.235 229 D C 0.213 176.495 176.300 -0.029 0.000 1.117 229 D CA 0.845 54.819 54.000 -0.043 0.000 0.930 229 D CB 0.318 41.049 40.800 -0.116 0.000 1.010 229 D HN 0.839 nan 8.370 nan 0.000 0.514 230 G N 1.545 110.350 108.800 0.008 0.000 2.301 230 G HA2 -0.011 3.951 3.960 0.004 0.000 0.194 230 G HA3 -0.011 3.951 3.960 0.004 0.000 0.194 230 G C -0.860 174.044 174.900 0.008 0.000 1.266 230 G CA -0.338 44.763 45.100 0.001 0.000 1.210 230 G HN 0.483 nan 8.290 nan 0.000 0.524 231 S N 0.743 116.443 115.700 -0.000 0.000 2.509 231 S HA 0.504 4.976 4.470 0.004 0.000 0.297 231 S C 1.284 175.889 174.600 0.009 0.000 1.118 231 S CA 0.611 58.816 58.200 0.009 0.000 1.074 231 S CB 1.294 64.501 63.200 0.012 0.000 1.038 231 S HN 0.789 nan 8.310 nan 0.000 0.498 232 D N 2.773 123.185 120.400 0.020 0.000 2.183 232 D HA -0.061 4.581 4.640 0.004 0.000 0.203 232 D C 0.114 176.429 176.300 0.025 0.000 0.969 232 D CA 0.684 54.706 54.000 0.036 0.000 0.842 232 D CB -0.423 40.393 40.800 0.026 0.000 0.957 232 D HN 0.434 nan 8.370 nan 0.000 0.484 233 T N 1.960 116.514 114.554 -0.000 0.000 2.744 233 T HA 0.511 4.863 4.350 0.004 0.000 0.291 233 T C 0.257 174.956 174.700 -0.000 0.000 0.957 233 T CA -0.654 61.434 62.100 -0.021 0.000 1.002 233 T CB 1.180 70.036 68.868 -0.019 0.000 0.919 233 T HN 0.182 nan 8.240 nan 0.000 0.468 234 I N 0.340 120.901 120.570 -0.014 0.000 2.498 234 I HA 0.832 5.004 4.170 0.004 0.000 0.290 234 I C -0.961 175.273 176.117 0.196 0.000 1.032 234 I CA -1.260 60.073 61.300 0.055 0.000 1.073 234 I CB 1.838 39.814 38.000 -0.041 0.000 1.251 234 I HN 0.212 nan 8.210 nan 0.000 0.426 235 V N 5.155 125.231 119.914 0.269 0.000 2.495 235 V HA 0.257 4.379 4.120 0.004 0.000 0.298 235 V C -0.005 176.187 176.094 0.162 0.000 1.031 235 V CA -0.688 61.746 62.300 0.222 0.000 0.871 235 V CB 1.629 33.484 31.823 0.054 0.000 0.988 235 V HN 1.035 nan 8.190 nan 0.000 0.432 236 c N 6.088 124.613 118.600 -0.126 0.000 2.627 236 c HA 0.413 4.985 4.570 0.004 0.000 0.404 236 c C 0.631 174.591 174.090 -0.218 0.000 1.340 236 c CA -0.537 55.464 56.329 -0.546 0.000 1.758 236 c CB -1.222 40.753 42.510 -0.892 0.000 2.501 236 c HN 1.037 nan 8.230 nan 0.000 0.588 237 D N 3.587 123.913 120.400 -0.123 0.000 2.433 237 D HA 0.181 4.823 4.640 0.004 0.000 0.255 237 D C 1.198 177.609 176.300 0.185 0.000 1.226 237 D CA 0.052 54.082 54.000 0.050 0.000 1.015 237 D CB 0.442 41.264 40.800 0.037 0.000 1.091 237 D HN 0.540 nan 8.370 nan 0.000 0.527 238 S N -0.647 115.196 115.700 0.237 0.000 2.419 238 S HA -0.191 4.281 4.470 0.004 0.000 0.233 238 S C 0.806 175.396 174.600 -0.018 0.000 1.016 238 S CA 0.793 59.018 58.200 0.043 0.000 0.974 238 S CB -0.799 62.364 63.200 -0.063 0.000 0.786 238 S HN 0.533 nan 8.310 nan 0.000 0.492 239 N N 1.228 119.925 118.700 -0.005 0.000 2.327 239 N HA 0.331 5.073 4.740 0.004 0.000 0.231 239 N C -0.484 175.005 175.510 -0.036 0.000 1.130 239 N CA 0.204 53.242 53.050 -0.021 0.000 0.845 239 N CB 0.275 38.754 38.487 -0.014 0.000 1.073 239 N HN 0.186 nan 8.380 nan 0.000 0.496 240 S N -0.347 115.320 115.700 -0.054 0.000 3.614 240 S HA -0.153 4.319 4.470 0.004 0.000 0.360 240 S C -0.306 174.195 174.600 -0.166 0.000 1.023 240 S CA 0.834 58.969 58.200 -0.108 0.000 1.114 240 S CB -1.622 61.543 63.200 -0.059 0.000 0.907 240 S HN 0.453 nan 8.310 nan 0.000 0.470 241 T N 0.060 114.501 114.554 -0.189 0.000 2.900 241 T HA 0.484 4.836 4.350 0.004 0.000 0.295 241 T C -0.363 174.211 174.700 -0.211 0.000 1.044 241 T CA -0.682 61.326 62.100 -0.154 0.000 0.995 241 T CB 0.857 69.704 68.868 -0.035 0.000 1.072 241 T HN 0.346 nan 8.240 nan 0.000 0.473 242 W N 1.958 123.247 121.300 -0.019 0.000 2.356 242 W HA 0.428 5.090 4.660 0.003 0.000 0.311 242 W C 0.243 176.746 176.519 -0.026 0.000 1.328 242 W CA -0.082 57.241 57.345 -0.037 0.000 1.251 242 W CB 0.359 29.779 29.460 -0.066 0.000 1.280 242 W HN 0.619 nan 8.180 nan 0.000 0.524 243 D N 5.333 125.850 120.400 0.196 0.000 2.471 243 D HA 0.307 4.949 4.640 0.004 0.000 0.245 243 D C -2.153 174.213 176.300 0.110 0.000 1.116 243 D CA -1.966 52.103 54.000 0.115 0.000 0.853 243 D CB 1.550 42.386 40.800 0.062 0.000 1.123 243 D HN -0.047 nan 8.370 nan 0.000 0.540 244 P HA 0.228 nan 4.420 nan 0.000 0.272 244 P C -2.574 174.777 177.300 0.083 0.000 1.240 244 P CA -1.303 61.837 63.100 0.066 0.000 0.791 244 P CB -0.011 31.711 31.700 0.037 0.000 0.978 245 P HA -0.044 nan 4.420 nan 0.000 0.269 245 P C -0.150 177.138 177.300 -0.019 0.000 1.217 245 P CA 0.088 63.219 63.100 0.053 0.000 0.783 245 P CB 0.128 31.843 31.700 0.026 0.000 0.898 246 V N 3.835 123.705 119.914 -0.073 0.000 2.583 246 V HA -0.046 4.076 4.120 0.004 0.000 0.302 246 V C -1.123 174.826 176.094 -0.241 0.000 1.033 246 V CA -0.373 61.782 62.300 -0.241 0.000 1.194 246 V CB -1.092 30.545 31.823 -0.310 0.000 0.879 246 V HN 0.660 nan 8.190 nan 0.000 0.482 247 P HA 0.338 nan 4.420 nan 0.000 0.273 247 P C -0.773 176.354 177.300 -0.288 0.000 1.250 247 P CA -0.515 62.441 63.100 -0.240 0.000 0.793 247 P CB 0.958 32.538 31.700 -0.200 0.000 1.011 248 K N -0.088 120.180 120.400 -0.221 0.000 2.443 248 K HA 0.407 4.729 4.320 0.004 0.000 0.252 248 K C -1.188 175.279 176.600 -0.221 0.000 0.933 248 K CA -0.572 55.583 56.287 -0.220 0.000 0.792 248 K CB 1.601 34.000 32.500 -0.169 0.000 1.185 248 K HN 0.385 nan 8.250 nan 0.000 0.425 249 c N 4.361 122.830 118.600 -0.219 0.000 2.256 249 c HA 0.384 4.956 4.570 0.004 0.000 0.333 249 c C 0.141 174.185 174.090 -0.075 0.000 1.183 249 c CA -0.878 55.346 56.329 -0.175 0.000 1.692 249 c CB -1.267 41.124 42.510 -0.197 0.000 2.274 249 c HN 0.599 nan 8.230 nan 0.000 0.509 250 L N 3.180 124.271 121.223 -0.220 0.000 2.325 250 L HA 0.442 4.784 4.340 0.004 0.000 0.279 250 L C 0.283 177.165 176.870 0.019 0.000 1.054 250 L CA -0.527 54.218 54.840 -0.158 0.000 0.804 250 L CB 0.755 42.558 42.059 -0.426 0.000 1.200 250 L HN 0.464 nan 8.230 nan 0.000 0.436 251 K N 1.643 122.074 120.400 0.051 0.000 2.401 251 K HA 0.293 4.616 4.320 0.004 0.000 0.278 251 K C -0.585 175.979 176.600 -0.060 0.000 1.018 251 K CA -0.138 55.972 56.287 -0.295 0.000 0.981 251 K CB 0.793 33.139 32.500 -0.256 0.000 0.933 251 K HN 0.316 nan 8.250 nan 0.000 0.477 252 V N 0.000 119.836 119.914 -0.130 0.000 2.409 252 V HA 0.000 4.122 4.120 0.004 0.000 0.244 252 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 252 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 252 V HN 0.000 nan 8.190 nan 0.000 0.556