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 3jwd_1_A DATA FIRST_RESID 31 DATA SEQUENCE TEKLWVTVYY GVPVWKEATT TLFcASDAKA YDTEVHNVWA THAcVPTDPN DATA SEQUENCE PQEVVLVNVT ENFNMWKNDM VEQMHEDIIS LWDQSLKPcV KLTGXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXGSV ITQAcPKVSF EPIPIHYcAP AGFAILKcNN DATA SEQUENCE KTFNGTGPcT NVSTVQcTHG IRPVVSSQLL LNGSLAEEEV VIRSVNFTDN DATA SEQUENCE AKTIIVQLNT SVEINcTGAX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGH DATA SEQUENCE cNIARAKWNN TLKQIASKLR EQFGNNKTII FKQSSGGDPE IVTHWFNcGG DATA SEQUENCE EFFYcNSTQL FNSTWFNSTX XXXXXXXXEG SDTITLPcRI KQIINMWQKV DATA SEQUENCE GKAMYAPPIS GQIRcSSNIT GLLLTRDGGN SNNESEIFRP GGGDMRDNWR DATA SEQUENCE SELYKYKVVK IEPLGVAPTK A 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 31 T HA 0.000 nan 4.350 nan 0.000 0.228 31 T C 0.000 174.720 174.700 0.034 0.000 1.109 31 T CA 0.000 62.116 62.100 0.027 0.000 1.349 31 T CB 0.000 68.883 68.868 0.025 0.000 0.612 32 E N 1.730 121.949 120.200 0.032 0.000 2.339 32 E HA 0.633 4.983 4.350 -0.000 0.000 0.262 32 E C 0.194 176.815 176.600 0.035 0.000 0.934 32 E CA -0.841 55.581 56.400 0.036 0.000 0.802 32 E CB 2.786 32.505 29.700 0.033 0.000 1.275 32 E HN 0.467 nan 8.360 nan 0.000 0.427 33 K N -0.319 120.108 120.400 0.045 0.000 3.857 33 K HA 0.277 4.597 4.320 -0.000 0.000 0.259 33 K C 1.016 177.649 176.600 0.056 0.000 1.373 33 K CA -0.367 55.951 56.287 0.051 0.000 1.484 33 K CB 0.138 32.676 32.500 0.063 0.000 2.418 33 K HN 0.101 nan 8.250 nan 0.000 0.500 34 L N -0.490 120.792 121.223 0.099 0.000 3.087 34 L HA 0.316 4.657 4.340 -0.000 0.000 0.169 34 L C -0.703 176.219 176.870 0.087 0.000 1.276 34 L CA 0.358 55.258 54.840 0.099 0.000 0.865 34 L CB -0.113 42.059 42.059 0.190 0.000 1.368 34 L HN 0.221 nan 8.230 nan 0.000 0.548 35 W N 0.873 122.163 121.300 -0.015 0.000 2.303 35 W HA 0.324 4.984 4.660 -0.000 0.000 0.318 35 W C 0.041 176.537 176.519 -0.037 0.000 1.362 35 W CA -0.221 57.111 57.345 -0.022 0.000 1.234 35 W CB 0.072 29.521 29.460 -0.018 0.000 1.248 35 W HN -0.207 nan 8.180 nan 0.000 0.546 36 V N 4.602 124.573 119.914 0.095 0.000 2.450 36 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 36 V C 0.875 176.971 176.094 0.003 0.000 1.019 36 V CA -0.295 62.014 62.300 0.016 0.000 1.062 36 V CB -0.897 30.902 31.823 -0.039 0.000 0.979 36 V HN 0.572 nan 8.190 nan 0.000 0.477 37 T N 3.438 117.950 114.554 -0.069 0.000 2.901 37 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 37 T C -0.376 174.064 174.700 -0.434 0.000 1.012 37 T CA -0.606 61.386 62.100 -0.180 0.000 1.135 37 T CB 1.153 69.912 68.868 -0.181 0.000 0.936 37 T HN 0.293 nan 8.240 nan 0.000 0.539 38 V N 4.108 123.783 119.914 -0.398 0.000 2.459 38 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 38 V C -0.862 174.876 176.094 -0.594 0.000 1.029 38 V CA -1.096 60.873 62.300 -0.552 0.000 0.874 38 V CB 0.897 32.423 31.823 -0.495 0.000 0.985 38 V HN 0.901 nan 8.190 nan 0.000 0.438 39 Y N 3.991 124.168 120.300 -0.205 0.000 2.341 39 Y HA 0.563 5.113 4.550 -0.000 0.000 0.340 39 Y C -0.361 175.431 175.900 -0.181 0.000 0.997 39 Y CA -0.596 57.443 58.100 -0.102 0.000 1.149 39 Y CB 0.564 38.997 38.460 -0.045 0.000 1.171 39 Y HN 0.512 nan 8.280 nan 0.000 0.494 40 Y N 0.918 121.299 120.300 0.135 0.000 2.342 40 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 40 Y C 0.788 176.735 175.900 0.079 0.000 1.067 40 Y CA -1.235 56.916 58.100 0.085 0.000 1.128 40 Y CB 1.802 40.294 38.460 0.054 0.000 1.200 40 Y HN 0.775 nan 8.280 nan 0.000 0.464 41 G N 2.849 111.776 108.800 0.211 0.000 2.741 41 G HA2 0.454 4.414 3.960 -0.000 0.000 0.336 41 G HA3 0.454 4.414 3.960 -0.000 0.000 0.336 41 G C -0.898 174.085 174.900 0.137 0.000 1.022 41 G CA -0.399 44.785 45.100 0.139 0.000 1.193 41 G HN 0.456 nan 8.290 nan 0.000 0.455 42 V N 4.788 124.772 119.914 0.117 0.000 2.583 42 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 42 V C -1.460 174.683 176.094 0.083 0.000 1.051 42 V CA -1.406 60.949 62.300 0.091 0.000 1.010 42 V CB 1.546 33.397 31.823 0.047 0.000 0.988 42 V HN 0.574 nan 8.190 nan 0.000 0.478 43 P HA 0.296 nan 4.420 nan 0.000 0.274 43 P C -1.001 176.370 177.300 0.118 0.000 1.231 43 P CA -0.140 63.066 63.100 0.178 0.000 0.790 43 P CB 1.275 33.154 31.700 0.300 0.000 0.951 44 V N 3.034 123.012 119.914 0.107 0.000 2.623 44 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 44 V C -0.599 175.550 176.094 0.092 0.000 1.054 44 V CA -0.197 62.059 62.300 -0.073 0.000 0.882 44 V CB 1.494 33.255 31.823 -0.103 0.000 1.002 44 V HN 0.821 nan 8.190 nan 0.000 0.424 45 W N 4.340 125.633 121.300 -0.012 0.000 3.040 45 W HA 0.898 5.558 4.660 0.000 0.000 0.344 45 W C -1.079 175.436 176.519 -0.006 0.000 1.201 45 W CA -1.365 55.974 57.345 -0.010 0.000 1.119 45 W CB 1.386 30.845 29.460 -0.003 0.000 1.478 45 W HN 0.562 nan 8.180 nan 0.000 0.586 46 K N -0.080 120.492 120.400 0.287 0.000 2.542 46 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 46 K C -0.918 175.820 176.600 0.230 0.000 0.932 46 K CA -0.869 55.521 56.287 0.172 0.000 0.820 46 K CB 2.252 34.791 32.500 0.066 0.000 1.345 46 K HN 0.589 nan 8.250 nan 0.000 0.432 47 E N 0.797 121.107 120.200 0.183 0.000 2.568 47 E HA 0.133 4.483 4.350 -0.000 0.000 0.262 47 E C -0.459 176.231 176.600 0.151 0.000 0.961 47 E CA 0.776 57.264 56.400 0.147 0.000 0.945 47 E CB 0.679 30.436 29.700 0.095 0.000 0.924 47 E HN 0.640 nan 8.360 nan 0.000 0.467 48 A N 2.957 125.876 122.820 0.164 0.000 2.557 48 A HA 0.642 4.962 4.320 -0.000 0.000 0.292 48 A C -0.907 176.731 177.584 0.090 0.000 1.139 48 A CA -0.618 51.526 52.037 0.178 0.000 0.665 48 A CB 2.375 21.586 19.000 0.352 0.000 1.285 48 A HN 0.423 nan 8.150 nan 0.000 0.433 49 T N 0.499 115.076 114.554 0.039 0.000 2.921 49 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 49 T C -0.854 173.733 174.700 -0.189 0.000 1.013 49 T CA 0.030 62.090 62.100 -0.067 0.000 0.990 49 T CB 1.569 70.428 68.868 -0.015 0.000 1.023 49 T HN 1.143 nan 8.240 nan 0.000 0.447 50 T N 1.195 115.555 114.554 -0.323 0.000 2.821 50 T HA 0.562 4.912 4.350 -0.000 0.000 0.306 50 T C -0.830 173.734 174.700 -0.226 0.000 1.313 50 T CA -0.635 61.237 62.100 -0.381 0.000 1.012 50 T CB 1.327 69.619 68.868 -0.961 0.000 1.298 50 T HN 0.675 nan 8.240 nan 0.000 0.502 51 T N 3.035 117.517 114.554 -0.121 0.000 2.751 51 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 51 T C 0.084 174.783 174.700 -0.001 0.000 0.919 51 T CA -0.571 61.509 62.100 -0.033 0.000 1.136 51 T CB -0.452 68.430 68.868 0.024 0.000 0.875 51 T HN 0.321 nan 8.240 nan 0.000 0.532 52 L N 3.574 124.798 121.223 0.003 0.000 2.421 52 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 52 L C 0.427 177.397 176.870 0.166 0.000 1.122 52 L CA -0.730 54.127 54.840 0.030 0.000 0.804 52 L CB 0.007 42.049 42.059 -0.028 0.000 1.150 52 L HN 0.768 nan 8.230 nan 0.000 0.457 53 F N -0.659 119.346 119.950 0.092 0.000 2.535 53 F HA 0.859 5.386 4.527 -0.000 0.000 0.367 53 F C 0.055 175.869 175.800 0.024 0.000 1.096 53 F CA -1.619 56.415 58.000 0.055 0.000 1.088 53 F CB 0.705 39.705 39.000 0.001 0.000 1.387 53 F HN 0.623 nan 8.300 nan 0.000 0.494 54 c N 0.084 118.746 118.600 0.103 0.000 3.090 54 c HA 0.982 5.552 4.570 -0.000 0.000 0.305 54 c C -0.694 173.401 174.090 0.009 0.000 1.292 54 c CA -0.524 55.698 56.329 -0.179 0.000 1.482 54 c CB 0.839 43.084 42.510 -0.442 0.000 1.897 54 c HN 1.349 nan 8.230 nan 0.000 0.469 55 A N 1.655 124.456 122.820 -0.032 0.000 2.414 55 A HA 1.007 5.327 4.320 -0.000 0.000 0.306 55 A C -0.335 177.306 177.584 0.096 0.000 1.054 55 A CA 0.194 52.258 52.037 0.045 0.000 0.724 55 A CB 1.525 20.548 19.000 0.039 0.000 1.267 55 A HN 2.389 nan 8.150 nan 0.000 0.418 56 S N 0.195 115.934 115.700 0.065 0.000 2.579 56 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 56 S C -1.183 173.440 174.600 0.038 0.000 1.141 56 S CA -0.671 57.573 58.200 0.074 0.000 0.843 56 S CB 1.693 64.911 63.200 0.030 0.000 1.122 56 S HN 0.455 nan 8.310 nan 0.000 0.468 57 D N 1.415 121.835 120.400 0.034 0.000 2.690 57 D HA 0.395 5.035 4.640 -0.000 0.000 0.236 57 D C 0.741 177.026 176.300 -0.026 0.000 1.218 57 D CA 0.105 54.109 54.000 0.006 0.000 0.829 57 D CB 0.267 41.076 40.800 0.016 0.000 1.009 57 D HN 0.752 nan 8.370 nan 0.000 0.482 58 A N 0.877 123.678 122.820 -0.032 0.000 2.425 58 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 58 A C 0.454 177.967 177.584 -0.119 0.000 1.077 58 A CA 0.086 52.085 52.037 -0.062 0.000 0.781 58 A CB 0.576 19.557 19.000 -0.032 0.000 1.020 58 A HN 0.071 nan 8.150 nan 0.000 0.494 59 K N 1.062 121.329 120.400 -0.223 0.000 2.292 59 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 59 K C 0.403 176.782 176.600 -0.368 0.000 0.940 59 K CA -0.085 55.946 56.287 -0.427 0.000 0.811 59 K CB 1.956 33.893 32.500 -0.938 0.000 1.120 59 K HN 0.631 nan 8.250 nan 0.000 0.428 60 A N 2.201 124.893 122.820 -0.214 0.000 2.235 60 A HA -0.047 4.273 4.320 -0.000 0.000 0.208 60 A C 0.982 178.563 177.584 -0.004 0.000 1.172 60 A CA 0.625 52.621 52.037 -0.068 0.000 0.786 60 A CB -0.681 18.327 19.000 0.013 0.000 0.804 60 A HN 0.863 nan 8.150 nan 0.000 0.479 61 Y N -3.161 117.145 120.300 0.010 0.000 2.445 61 Y HA 0.399 4.949 4.550 -0.000 0.000 0.247 61 Y C 0.142 176.049 175.900 0.011 0.000 1.129 61 Y CA -1.031 57.075 58.100 0.009 0.000 1.251 61 Y CB -0.033 38.430 38.460 0.006 0.000 1.176 61 Y HN 0.111 nan 8.280 nan 0.000 0.522 62 D N 2.046 122.308 120.400 -0.231 0.000 2.277 62 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 62 D C 0.802 177.079 176.300 -0.038 0.000 1.134 62 D CA 0.292 54.228 54.000 -0.106 0.000 0.863 62 D CB 1.800 42.478 40.800 -0.204 0.000 1.143 62 D HN 0.350 nan 8.370 nan 0.000 0.458 63 T N 0.029 114.589 114.554 0.009 0.000 3.163 63 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 63 T C 0.606 175.314 174.700 0.012 0.000 1.056 63 T CA -0.527 61.583 62.100 0.016 0.000 0.947 63 T CB -0.170 68.716 68.868 0.030 0.000 1.016 63 T HN 0.428 nan 8.240 nan 0.000 0.554 64 E N 1.445 121.646 120.200 0.002 0.000 2.366 64 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 64 E C 1.401 177.996 176.600 -0.008 0.000 1.051 64 E CA -0.520 55.881 56.400 0.002 0.000 0.884 64 E CB 1.151 30.850 29.700 -0.001 0.000 1.006 64 E HN 0.051 nan 8.360 nan 0.000 0.417 65 V N 1.100 120.989 119.914 -0.042 0.000 2.332 65 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 65 V C 1.778 177.811 176.094 -0.102 0.000 1.055 65 V CA 2.115 64.363 62.300 -0.087 0.000 1.038 65 V CB -1.428 30.310 31.823 -0.141 0.000 0.651 65 V HN 0.809 nan 8.190 nan 0.000 0.450 66 H N 1.118 120.113 119.070 -0.124 0.000 2.321 66 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 66 H C 2.504 177.863 175.328 0.051 0.000 1.087 66 H CA 2.189 58.192 56.048 -0.075 0.000 1.319 66 H CB -0.371 29.266 29.762 -0.209 0.000 1.379 66 H HN 0.457 nan 8.280 nan 0.000 0.501 67 N N 0.256 119.021 118.700 0.107 0.000 2.120 67 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 67 N C 1.952 177.494 175.510 0.053 0.000 1.024 67 N CA 1.382 54.457 53.050 0.041 0.000 0.852 67 N CB -0.099 38.361 38.487 -0.046 0.000 1.003 67 N HN 0.120 nan 8.380 nan 0.000 0.424 68 V N 0.243 120.195 119.914 0.063 0.000 2.295 68 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 68 V C 1.980 178.149 176.094 0.125 0.000 1.049 68 V CA 1.559 63.899 62.300 0.066 0.000 1.024 68 V CB -0.588 31.266 31.823 0.051 0.000 0.648 68 V HN 0.460 nan 8.190 nan 0.000 0.447 69 W N 0.844 122.139 121.300 -0.008 0.000 2.379 69 W HA -0.108 4.552 4.660 0.000 0.000 0.307 69 W C 2.467 179.021 176.519 0.059 0.000 1.200 69 W CA 1.946 59.307 57.345 0.027 0.000 1.297 69 W CB -0.373 29.090 29.460 0.006 0.000 1.140 69 W HN 0.172 nan 8.180 nan 0.000 0.507 70 A N -0.118 122.865 122.820 0.272 0.000 1.908 70 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 70 A C 1.885 179.395 177.584 -0.124 0.000 1.181 70 A CA 2.566 54.630 52.037 0.046 0.000 0.627 70 A CB -1.457 17.649 19.000 0.176 0.000 0.818 70 A HN 0.325 nan 8.150 nan 0.000 0.445 71 T N -1.466 113.058 114.554 -0.050 0.000 2.759 71 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 71 T C 1.804 176.448 174.700 -0.094 0.000 1.042 71 T CA 1.973 64.036 62.100 -0.061 0.000 1.140 71 T CB -0.360 68.492 68.868 -0.026 0.000 0.864 71 T HN 0.816 nan 8.240 nan 0.000 0.455 72 H N 0.198 119.139 119.070 -0.215 0.000 2.548 72 H HA 0.430 4.986 4.556 0.000 0.000 0.268 72 H C 1.364 176.496 175.328 -0.328 0.000 0.975 72 H CA 0.955 56.863 56.048 -0.232 0.000 1.195 72 H CB 0.094 29.735 29.762 -0.202 0.000 1.397 72 H HN 0.291 nan 8.280 nan 0.000 0.572 73 A N -1.084 121.451 122.820 -0.474 0.000 2.661 73 A HA 0.370 4.690 4.320 -0.000 0.000 0.278 73 A C -0.135 177.215 177.584 -0.390 0.000 1.090 73 A CA -0.274 51.443 52.037 -0.533 0.000 0.969 73 A CB -0.497 18.009 19.000 -0.824 0.000 1.240 73 A HN 0.318 nan 8.150 nan 0.000 0.578 74 c N -1.941 116.491 118.600 -0.280 0.000 3.235 74 c HA 0.801 5.371 4.570 -0.000 0.000 0.351 74 c C -0.181 173.857 174.090 -0.086 0.000 1.520 74 c CA -0.499 55.743 56.329 -0.144 0.000 1.474 74 c CB 1.822 44.260 42.510 -0.120 0.000 2.019 74 c HN 0.227 nan 8.230 nan 0.000 0.446 75 V N 1.701 121.604 119.914 -0.017 0.000 2.864 75 V HA 0.459 4.579 4.120 -0.000 0.000 0.314 75 V C -2.220 173.870 176.094 -0.007 0.000 1.073 75 V CA -1.447 60.843 62.300 -0.016 0.000 0.956 75 V CB 1.887 33.722 31.823 0.020 0.000 1.023 75 V HN 0.728 nan 8.190 nan 0.000 0.435 76 P HA 0.129 nan 4.420 nan 0.000 0.271 76 P C 0.055 177.343 177.300 -0.019 0.000 1.233 76 P CA 0.225 63.314 63.100 -0.018 0.000 0.795 76 P CB 0.280 31.967 31.700 -0.021 0.000 0.936 77 T N -0.904 113.630 114.554 -0.033 0.000 2.973 77 T HA 0.122 4.472 4.350 -0.000 0.000 0.308 77 T C 0.934 175.587 174.700 -0.078 0.000 1.177 77 T CA -0.466 61.587 62.100 -0.078 0.000 0.938 77 T CB -0.058 68.761 68.868 -0.082 0.000 1.791 77 T HN 0.319 nan 8.240 nan 0.000 0.581 78 D N 1.612 121.943 120.400 -0.115 0.000 2.088 78 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 78 D C -0.514 175.759 176.300 -0.046 0.000 0.983 78 D CA 1.355 55.299 54.000 -0.092 0.000 0.846 78 D CB -1.517 39.213 40.800 -0.116 0.000 0.992 78 D HN 0.415 nan 8.370 nan 0.000 0.448 79 P HA 0.162 nan 4.420 nan 0.000 0.264 79 P C -0.285 177.000 177.300 -0.024 0.000 1.259 79 P CA 0.222 63.301 63.100 -0.034 0.000 0.841 79 P CB 0.490 32.179 31.700 -0.018 0.000 1.232 80 N N 1.430 120.118 118.700 -0.020 0.000 2.898 80 N HA 0.261 5.001 4.740 -0.000 0.000 0.245 80 N C -2.595 172.907 175.510 -0.013 0.000 1.185 80 N CA -1.032 52.011 53.050 -0.012 0.000 0.879 80 N CB 0.999 39.482 38.487 -0.007 0.000 1.157 80 N HN 0.088 nan 8.380 nan 0.000 0.503 81 P HA 0.231 nan 4.420 nan 0.000 0.275 81 P C -0.577 176.723 177.300 -0.001 0.000 1.227 81 P CA 0.000 63.094 63.100 -0.010 0.000 0.781 81 P CB 1.097 32.793 31.700 -0.007 0.000 0.906 82 Q N 0.766 120.566 119.800 0.000 0.000 2.389 82 Q HA 0.361 4.701 4.340 -0.000 0.000 0.277 82 Q C -0.666 175.334 176.000 -0.001 0.000 1.082 82 Q CA -0.870 54.932 55.803 -0.001 0.000 0.810 82 Q CB 2.797 31.534 28.738 -0.001 0.000 1.374 82 Q HN 0.500 nan 8.270 nan 0.000 0.422 83 E N -0.031 120.163 120.200 -0.009 0.000 2.244 83 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 83 E C -0.957 175.629 176.600 -0.022 0.000 0.914 83 E CA -0.964 55.425 56.400 -0.018 0.000 0.794 83 E CB 1.770 31.451 29.700 -0.031 0.000 1.210 83 E HN 0.201 nan 8.360 nan 0.000 0.414 84 V N 2.612 122.509 119.914 -0.029 0.000 2.284 84 V HA 0.076 4.196 4.120 -0.000 0.000 0.260 84 V C 0.109 176.179 176.094 -0.041 0.000 1.084 84 V CA -0.753 61.531 62.300 -0.028 0.000 0.894 84 V CB 0.684 32.492 31.823 -0.024 0.000 1.119 84 V HN 0.520 nan 8.190 nan 0.000 0.484 85 V N 6.659 126.552 119.914 -0.035 0.000 2.644 85 V HA -0.005 4.115 4.120 -0.000 0.000 0.305 85 V C 0.351 176.429 176.094 -0.028 0.000 1.053 85 V CA 0.453 62.730 62.300 -0.039 0.000 1.186 85 V CB 0.530 32.334 31.823 -0.031 0.000 0.895 85 V HN 0.606 nan 8.190 nan 0.000 0.490 86 L N 6.490 127.693 121.223 -0.032 0.000 2.301 86 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 86 L C -0.002 176.871 176.870 0.006 0.000 1.022 86 L CA -0.730 54.106 54.840 -0.007 0.000 0.854 86 L CB 1.476 43.526 42.059 -0.015 0.000 1.226 86 L HN 0.657 nan 8.230 nan 0.000 0.429 87 V N 1.287 121.206 119.914 0.007 0.000 2.673 87 V HA 0.101 4.221 4.120 -0.000 0.000 0.303 87 V C 1.032 177.129 176.094 0.006 0.000 1.046 87 V CA -0.386 61.915 62.300 0.001 0.000 1.126 87 V CB 0.442 32.263 31.823 -0.003 0.000 0.934 87 V HN 0.986 nan 8.190 nan 0.000 0.487 88 N N 1.532 120.232 118.700 0.000 0.000 2.714 88 N HA -0.146 4.594 4.740 -0.000 0.000 0.252 88 N C -0.438 175.084 175.510 0.020 0.000 1.014 88 N CA 1.103 54.154 53.050 0.002 0.000 0.735 88 N CB -0.703 37.778 38.487 -0.009 0.000 0.924 88 N HN 0.775 nan 8.380 nan 0.000 0.540 89 V N 0.451 120.387 119.914 0.036 0.000 2.495 89 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 89 V C 0.546 176.680 176.094 0.067 0.000 1.031 89 V CA -0.426 61.919 62.300 0.075 0.000 0.871 89 V CB 2.338 34.238 31.823 0.128 0.000 0.988 89 V HN 0.095 nan 8.190 nan 0.000 0.432 90 T N 4.163 118.763 114.554 0.077 0.000 2.807 90 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 90 T C -0.786 173.969 174.700 0.092 0.000 0.993 90 T CA -0.414 61.728 62.100 0.069 0.000 0.970 90 T CB 1.698 70.597 68.868 0.051 0.000 0.950 90 T HN 0.765 nan 8.240 nan 0.000 0.441 91 E N 2.303 122.553 120.200 0.083 0.000 2.314 91 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 91 E C -1.088 175.501 176.600 -0.018 0.000 0.884 91 E CA -0.764 55.645 56.400 0.015 0.000 0.753 91 E CB 1.067 30.723 29.700 -0.074 0.000 1.213 91 E HN 0.377 nan 8.360 nan 0.000 0.432 92 N N 2.985 121.635 118.700 -0.083 0.000 2.456 92 N HA 0.387 5.127 4.740 -0.000 0.000 0.288 92 N C -1.014 174.414 175.510 -0.136 0.000 1.059 92 N CA -0.061 53.004 53.050 0.026 0.000 0.946 92 N CB 0.581 39.107 38.487 0.064 0.000 1.150 92 N HN 0.311 nan 8.380 nan 0.000 0.479 93 F N 0.458 120.540 119.950 0.220 0.000 2.613 93 F HA 0.430 4.957 4.527 0.000 0.000 0.342 93 F C 0.685 176.591 175.800 0.178 0.000 1.066 93 F CA -0.900 57.230 58.000 0.218 0.000 1.002 93 F CB 1.297 40.505 39.000 0.347 0.000 1.319 93 F HN 0.284 nan 8.300 nan 0.000 0.495 94 N N 1.120 120.019 118.700 0.332 0.000 2.976 94 N HA 0.113 4.853 4.740 -0.000 0.000 0.220 94 N C 0.193 175.764 175.510 0.103 0.000 1.428 94 N CA -0.217 52.959 53.050 0.210 0.000 0.748 94 N CB 0.545 39.149 38.487 0.194 0.000 1.484 94 N HN 0.693 nan 8.380 nan 0.000 0.578 95 M N -0.758 118.789 119.600 -0.090 0.000 2.267 95 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 95 M C 0.357 176.472 176.300 -0.308 0.000 1.063 95 M CA 1.419 56.548 55.300 -0.284 0.000 1.090 95 M CB -0.345 31.904 32.600 -0.583 0.000 1.392 95 M HN 0.342 nan 8.290 nan 0.000 0.422 96 W N 1.638 122.978 121.300 0.068 0.000 3.180 96 W HA 0.215 4.875 4.660 -0.000 0.000 0.254 96 W C 0.943 177.489 176.519 0.044 0.000 1.318 96 W CA -0.121 57.246 57.345 0.037 0.000 1.608 96 W CB 0.115 29.578 29.460 0.006 0.000 1.124 96 W HN 0.170 nan 8.180 nan 0.000 0.694 97 K N 1.074 121.590 120.400 0.194 0.000 3.320 97 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 97 K C -0.592 176.071 176.600 0.105 0.000 1.085 97 K CA -0.200 56.174 56.287 0.144 0.000 0.901 97 K CB -0.346 32.240 32.500 0.143 0.000 0.765 97 K HN -0.256 nan 8.250 nan 0.000 0.480 98 N N 1.230 119.982 118.700 0.087 0.000 2.485 98 N HA 0.045 4.785 4.740 -0.000 0.000 0.243 98 N C 0.014 175.556 175.510 0.052 0.000 0.987 98 N CA -0.178 52.916 53.050 0.073 0.000 0.940 98 N CB 1.554 40.084 38.487 0.072 0.000 1.122 98 N HN 0.147 nan 8.380 nan 0.000 0.509 99 D N 3.189 123.613 120.400 0.040 0.000 2.392 99 D HA 0.004 4.644 4.640 -0.000 0.000 0.228 99 D C 1.358 177.645 176.300 -0.023 0.000 1.003 99 D CA 0.767 54.778 54.000 0.019 0.000 0.917 99 D CB 0.205 41.014 40.800 0.015 0.000 0.890 99 D HN 0.632 nan 8.370 nan 0.000 0.532 100 M N -1.212 118.366 119.600 -0.037 0.000 2.236 100 M HA -0.089 4.391 4.480 -0.000 0.000 0.266 100 M C 2.087 178.295 176.300 -0.152 0.000 1.070 100 M CA 0.573 55.798 55.300 -0.124 0.000 1.137 100 M CB 0.132 32.667 32.600 -0.109 0.000 1.378 100 M HN -0.067 nan 8.290 nan 0.000 0.426 101 V N 0.479 120.374 119.914 -0.032 0.000 2.261 101 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 101 V C 2.091 178.246 176.094 0.103 0.000 1.047 101 V CA 1.988 64.325 62.300 0.062 0.000 1.015 101 V CB -0.692 31.214 31.823 0.139 0.000 0.642 101 V HN 0.374 nan 8.190 nan 0.000 0.446 102 E N -0.030 120.224 120.200 0.090 0.000 2.130 102 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 102 E C 2.319 178.982 176.600 0.105 0.000 0.998 102 E CA 1.469 57.945 56.400 0.127 0.000 0.806 102 E CB -0.262 29.490 29.700 0.088 0.000 0.738 102 E HN 0.657 nan 8.360 nan 0.000 0.459 103 Q N -0.796 118.996 119.800 -0.013 0.000 2.137 103 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 103 Q C 2.233 178.156 176.000 -0.128 0.000 0.960 103 Q CA 1.089 56.853 55.803 -0.066 0.000 0.847 103 Q CB -0.138 28.515 28.738 -0.142 0.000 0.915 103 Q HN 0.364 nan 8.270 nan 0.000 0.448 104 M N -0.033 119.391 119.600 -0.294 0.000 2.132 104 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 104 M C 2.109 178.281 176.300 -0.213 0.000 1.065 104 M CA 1.688 56.742 55.300 -0.409 0.000 1.122 104 M CB -0.150 32.051 32.600 -0.665 0.000 1.365 104 M HN 0.201 nan 8.290 nan 0.000 0.411 105 H N 0.772 119.794 119.070 -0.079 0.000 2.319 105 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 105 H C 1.786 177.253 175.328 0.232 0.000 1.097 105 H CA 2.466 58.700 56.048 0.310 0.000 1.285 105 H CB -0.125 29.911 29.762 0.456 0.000 1.368 105 H HN 0.410 nan 8.280 nan 0.000 0.495 106 E N 0.094 120.345 120.200 0.084 0.000 2.153 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 106 E C 1.749 178.374 176.600 0.041 0.000 0.988 106 E CA 1.158 57.568 56.400 0.016 0.000 0.811 106 E CB -0.121 29.625 29.700 0.076 0.000 0.746 106 E HN 0.638 nan 8.360 nan 0.000 0.466 107 D N 0.278 120.720 120.400 0.071 0.000 2.103 107 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 107 D C 1.921 178.184 176.300 -0.061 0.000 0.978 107 D CA 0.422 54.495 54.000 0.121 0.000 0.829 107 D CB -0.052 40.903 40.800 0.258 0.000 0.981 107 D HN 0.100 nan 8.370 nan 0.000 0.464 108 I N 0.907 121.445 120.570 -0.054 0.000 2.315 108 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 108 I C 2.427 178.684 176.117 0.233 0.000 1.117 108 I CA 0.682 62.014 61.300 0.054 0.000 1.404 108 I CB -0.893 37.190 38.000 0.139 0.000 1.071 108 I HN 0.072 nan 8.210 nan 0.000 0.419 109 I N 0.296 120.936 120.570 0.116 0.000 2.142 109 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 109 I C 2.703 178.835 176.117 0.025 0.000 1.078 109 I CA 1.608 62.852 61.300 -0.093 0.000 1.343 109 I CB -0.366 37.457 38.000 -0.295 0.000 1.046 109 I HN 0.180 nan 8.210 nan 0.000 0.405 110 S N 0.650 116.377 115.700 0.045 0.000 2.465 110 S HA -0.165 4.305 4.470 -0.000 0.000 0.241 110 S C 1.838 176.508 174.600 0.117 0.000 1.000 110 S CA 1.048 59.317 58.200 0.114 0.000 0.964 110 S CB -0.268 63.050 63.200 0.198 0.000 0.763 110 S HN 0.314 nan 8.310 nan 0.000 0.512 111 L N 0.107 121.318 121.223 -0.021 0.000 2.049 111 L HA 0.212 4.552 4.340 -0.000 0.000 0.203 111 L C 1.710 178.663 176.870 0.138 0.000 1.074 111 L CA 1.763 56.485 54.840 -0.197 0.000 0.749 111 L CB -1.227 40.532 42.059 -0.500 0.000 0.907 111 L HN 0.392 nan 8.230 nan 0.000 0.439 112 W N 0.740 122.058 121.300 0.030 0.000 2.392 112 W HA -0.129 4.531 4.660 -0.000 0.000 0.279 112 W C 2.284 178.855 176.519 0.086 0.000 1.225 112 W CA 1.152 58.578 57.345 0.135 0.000 1.233 112 W CB -0.846 28.762 29.460 0.246 0.000 1.122 112 W HN 0.253 nan 8.180 nan 0.000 0.561 113 D N -0.356 120.200 120.400 0.260 0.000 2.123 113 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 113 D C 2.016 178.395 176.300 0.131 0.000 0.992 113 D CA 1.890 55.983 54.000 0.156 0.000 0.833 113 D CB -0.748 40.113 40.800 0.103 0.000 0.954 113 D HN 0.442 nan 8.370 nan 0.000 0.455 114 Q N -0.376 119.502 119.800 0.130 0.000 2.392 114 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 114 Q C 1.512 177.562 176.000 0.084 0.000 0.917 114 Q CA 0.360 56.224 55.803 0.102 0.000 0.939 114 Q CB 0.604 29.412 28.738 0.117 0.000 1.063 114 Q HN -0.025 nan 8.270 nan 0.000 0.516 115 S N 1.099 116.848 115.700 0.081 0.000 2.460 115 S HA 0.212 4.682 4.470 -0.000 0.000 0.185 115 S C 0.621 175.240 174.600 0.031 0.000 0.908 115 S CA -0.326 57.895 58.200 0.034 0.000 0.894 115 S CB -0.026 63.156 63.200 -0.030 0.000 0.855 115 S HN 0.220 nan 8.310 nan 0.000 0.574 116 L N 3.444 124.665 121.223 -0.005 0.000 2.536 116 L HA 0.135 4.475 4.340 -0.000 0.000 0.282 116 L C -0.433 176.579 176.870 0.238 0.000 1.174 116 L CA -0.007 54.847 54.840 0.023 0.000 0.989 116 L CB -0.023 41.936 42.059 -0.168 0.000 1.311 116 L HN 0.110 nan 8.230 nan 0.000 0.455 117 K N 5.184 125.696 120.400 0.187 0.000 2.316 117 K HA 0.313 4.633 4.320 -0.000 0.000 0.289 117 K C -2.214 174.494 176.600 0.179 0.000 1.070 117 K CA -1.640 54.741 56.287 0.157 0.000 0.928 117 K CB 0.901 33.454 32.500 0.087 0.000 1.039 117 K HN 0.219 nan 8.250 nan 0.000 0.480 118 P HA 0.201 nan 4.420 nan 0.000 0.278 118 P C 0.325 177.488 177.300 -0.228 0.000 1.258 118 P CA -0.504 62.318 63.100 -0.465 0.000 0.811 118 P CB 0.891 32.143 31.700 -0.747 0.000 1.063 119 c N -0.166 118.287 118.600 -0.244 0.000 2.492 119 c HA 0.123 4.693 4.570 -0.000 0.000 0.279 119 c C 1.063 175.082 174.090 -0.119 0.000 1.335 119 c CA 0.125 56.385 56.329 -0.115 0.000 1.734 119 c CB -0.527 41.941 42.510 -0.069 0.000 2.027 119 c HN 0.317 nan 8.230 nan 0.000 0.496 120 V N 0.530 120.341 119.914 -0.172 0.000 2.789 120 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 120 V C -0.677 175.327 176.094 -0.151 0.000 1.073 120 V CA -0.703 61.520 62.300 -0.129 0.000 0.921 120 V CB 1.947 33.709 31.823 -0.101 0.000 1.009 120 V HN 0.232 nan 8.190 nan 0.000 0.426 121 K N 3.928 124.266 120.400 -0.103 0.000 2.579 121 K HA 0.636 4.956 4.320 -0.000 0.000 0.250 121 K C -1.642 174.918 176.600 -0.067 0.000 0.952 121 K CA -0.567 55.665 56.287 -0.091 0.000 0.857 121 K CB 1.261 33.717 32.500 -0.073 0.000 1.123 121 K HN 0.706 nan 8.250 nan 0.000 0.433 122 L N 4.422 125.605 121.223 -0.067 0.000 2.262 122 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 122 L C -0.468 176.373 176.870 -0.049 0.000 1.035 122 L CA -0.595 54.213 54.840 -0.053 0.000 0.820 122 L CB 1.339 43.366 42.059 -0.053 0.000 1.204 122 L HN 0.685 nan 8.230 nan 0.000 0.424 123 T N -0.206 114.324 114.554 -0.041 0.000 3.143 123 T HA 0.672 5.022 4.350 -0.000 0.000 0.312 123 T C 0.118 174.800 174.700 -0.029 0.000 0.986 123 T CA -0.241 61.836 62.100 -0.038 0.000 1.024 123 T CB 1.652 70.496 68.868 -0.040 0.000 1.030 123 T HN 0.984 nan 8.240 nan 0.000 0.448 199 S N 0.227 115.913 115.700 -0.022 0.000 2.472 199 S HA 0.769 5.239 4.470 -0.000 0.000 0.303 199 S C -0.522 174.062 174.600 -0.027 0.000 1.099 199 S CA -0.421 57.765 58.200 -0.022 0.000 1.077 199 S CB 1.762 64.950 63.200 -0.020 0.000 1.031 199 S HN 0.427 nan 8.310 nan 0.000 0.487 200 V N 5.932 125.830 119.914 -0.026 0.000 2.540 200 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 200 V C -0.535 175.541 176.094 -0.030 0.000 1.035 200 V CA -0.621 61.660 62.300 -0.031 0.000 0.873 200 V CB 1.499 33.304 31.823 -0.030 0.000 0.992 200 V HN 0.848 nan 8.190 nan 0.000 0.428 201 I N 3.431 123.979 120.570 -0.037 0.000 2.647 201 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 201 I C -0.241 175.852 176.117 -0.040 0.000 1.078 201 I CA -0.479 60.801 61.300 -0.033 0.000 1.048 201 I CB 2.760 40.741 38.000 -0.031 0.000 1.239 201 I HN 0.726 nan 8.210 nan 0.000 0.421 202 T N 2.210 116.745 114.554 -0.032 0.000 2.861 202 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 202 T C -0.865 173.821 174.700 -0.025 0.000 1.003 202 T CA -0.727 61.353 62.100 -0.033 0.000 0.977 202 T CB 2.084 70.936 68.868 -0.027 0.000 0.996 202 T HN 0.767 nan 8.240 nan 0.000 0.448 203 Q N 1.372 121.157 119.800 -0.026 0.000 2.630 203 Q HA 0.676 5.016 4.340 -0.000 0.000 0.295 203 Q C -1.166 174.829 176.000 -0.008 0.000 0.944 203 Q CA -1.578 54.217 55.803 -0.013 0.000 0.766 203 Q CB 1.422 30.154 28.738 -0.010 0.000 1.471 203 Q HN 0.947 nan 8.270 nan 0.000 0.416 204 A N 0.402 123.224 122.820 0.003 0.000 2.466 204 A HA 0.461 4.781 4.320 -0.000 0.000 0.238 204 A C 0.338 177.934 177.584 0.021 0.000 1.074 204 A CA 0.212 52.256 52.037 0.011 0.000 0.774 204 A CB -0.262 18.747 19.000 0.015 0.000 1.015 204 A HN 1.047 nan 8.150 nan 0.000 0.498 205 c N 0.682 119.301 118.600 0.032 0.000 3.418 205 c HA 0.593 5.163 4.570 -0.000 0.000 0.238 205 c C -2.820 171.311 174.090 0.067 0.000 1.205 205 c CA -2.024 54.341 56.329 0.061 0.000 1.376 205 c CB -0.679 41.873 42.510 0.070 0.000 1.826 205 c HN 0.643 nan 8.230 nan 0.000 0.513 206 P HA 0.263 nan 4.420 nan 0.000 0.276 206 P C -0.141 177.184 177.300 0.042 0.000 1.235 206 P CA 0.410 63.536 63.100 0.043 0.000 0.772 206 P CB 0.743 32.463 31.700 0.034 0.000 0.871 207 K N 1.814 122.234 120.400 0.033 0.000 2.412 207 K HA 0.318 4.638 4.320 -0.000 0.000 0.281 207 K C -0.236 176.370 176.600 0.011 0.000 1.027 207 K CA -0.157 56.140 56.287 0.016 0.000 0.989 207 K CB 0.797 33.305 32.500 0.013 0.000 0.935 207 K HN 0.263 nan 8.250 nan 0.000 0.475 208 V N 1.502 121.416 119.914 -0.001 0.000 2.925 208 V HA 0.254 4.374 4.120 -0.000 0.000 0.311 208 V C -0.498 175.618 176.094 0.035 0.000 1.104 208 V CA -0.689 61.622 62.300 0.018 0.000 0.954 208 V CB 2.372 34.209 31.823 0.025 0.000 1.022 208 V HN 0.826 nan 8.190 nan 0.000 0.427 209 S N 5.315 121.042 115.700 0.045 0.000 2.549 209 S HA 0.370 4.840 4.470 -0.000 0.000 0.286 209 S C -0.707 173.966 174.600 0.121 0.000 1.314 209 S CA 0.377 58.613 58.200 0.060 0.000 1.062 209 S CB -0.007 63.214 63.200 0.035 0.000 0.865 209 S HN 0.655 nan 8.310 nan 0.000 0.498 210 F N 2.621 122.529 119.950 -0.070 0.000 2.902 210 F HA 0.363 4.890 4.527 0.000 0.000 0.368 210 F C -0.467 175.326 175.800 -0.012 0.000 1.202 210 F CA -0.248 57.711 58.000 -0.068 0.000 1.109 210 F CB 0.900 39.779 39.000 -0.202 0.000 1.418 210 F HN 0.584 nan 8.300 nan 0.000 0.527 211 E N 7.002 127.104 120.200 -0.163 0.000 2.265 211 E HA 0.408 4.758 4.350 -0.000 0.000 0.262 211 E C -2.739 173.515 176.600 -0.576 0.000 0.889 211 E CA -2.665 53.588 56.400 -0.246 0.000 0.789 211 E CB 2.192 31.811 29.700 -0.135 0.000 1.221 211 E HN 0.172 nan 8.360 nan 0.000 0.414 212 P HA 0.015 nan 4.420 nan 0.000 0.265 212 P C -0.783 176.111 177.300 -0.676 0.000 1.193 212 P CA 0.138 62.479 63.100 -1.266 0.000 0.765 212 P CB 0.391 31.735 31.700 -0.593 0.000 0.823 213 I N 5.105 125.325 120.570 -0.584 0.000 2.433 213 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 213 I C -2.238 173.747 176.117 -0.218 0.000 1.001 213 I CA -3.328 57.807 61.300 -0.274 0.000 1.119 213 I CB 1.440 39.352 38.000 -0.147 0.000 1.289 213 I HN 0.095 nan 8.210 nan 0.000 0.438 214 P HA 0.200 nan 4.420 nan 0.000 0.262 214 P C -0.608 176.519 177.300 -0.287 0.000 1.182 214 P CA 0.445 63.394 63.100 -0.252 0.000 0.761 214 P CB 0.464 32.027 31.700 -0.228 0.000 0.795 215 I N 3.482 123.826 120.570 -0.376 0.000 2.509 215 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 215 I C 0.342 176.124 176.117 -0.559 0.000 1.020 215 I CA -0.805 60.270 61.300 -0.374 0.000 1.088 215 I CB 1.644 39.465 38.000 -0.297 0.000 1.267 215 I HN 0.320 nan 8.210 nan 0.000 0.430 216 H N 5.674 124.562 119.070 -0.303 0.000 2.476 216 H HA 0.321 4.877 4.556 0.000 0.000 0.328 216 H C -1.384 173.700 175.328 -0.405 0.000 1.073 216 H CA -0.435 55.447 56.048 -0.278 0.000 1.229 216 H CB 1.385 31.045 29.762 -0.170 0.000 1.432 216 H HN 0.423 nan 8.280 nan 0.000 0.477 217 Y N 1.612 121.815 120.300 -0.161 0.000 2.341 217 Y HA 0.196 4.746 4.550 -0.000 0.000 0.340 217 Y C 0.246 175.963 175.900 -0.306 0.000 0.997 217 Y CA -0.311 57.650 58.100 -0.232 0.000 1.149 217 Y CB 1.032 39.353 38.460 -0.231 0.000 1.171 217 Y HN 0.519 nan 8.280 nan 0.000 0.494 218 c N 2.614 120.972 118.600 -0.404 0.000 2.493 218 c HA 0.827 5.397 4.570 -0.000 0.000 0.326 218 c C 0.334 174.062 174.090 -0.604 0.000 1.200 218 c CA -1.269 54.688 56.329 -0.620 0.000 1.739 218 c CB 0.682 42.522 42.510 -1.117 0.000 2.300 218 c HN 0.924 nan 8.230 nan 0.000 0.500 219 A N 3.769 126.444 122.820 -0.243 0.000 2.401 219 A HA 0.673 4.993 4.320 -0.000 0.000 0.259 219 A C -2.256 175.436 177.584 0.179 0.000 1.103 219 A CA -0.623 51.398 52.037 -0.027 0.000 0.789 219 A CB -0.228 18.826 19.000 0.090 0.000 1.035 219 A HN 0.710 nan 8.150 nan 0.000 0.491 220 P HA 0.367 nan 4.420 nan 0.000 0.297 220 P C -0.256 177.260 177.300 0.360 0.000 1.303 220 P CA -0.324 63.061 63.100 0.474 0.000 0.753 220 P CB 0.385 32.301 31.700 0.361 0.000 1.281 221 A N -0.226 122.751 122.820 0.261 0.000 2.491 221 A HA 0.448 4.768 4.320 -0.000 0.000 0.261 221 A C 1.268 178.955 177.584 0.172 0.000 1.101 221 A CA 0.877 53.017 52.037 0.173 0.000 0.772 221 A CB -1.742 17.319 19.000 0.101 0.000 1.043 221 A HN 0.808 nan 8.150 nan 0.000 0.501 222 G N 1.521 110.369 108.800 0.080 0.000 2.278 222 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.210 222 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.210 222 G C 0.027 174.764 174.900 -0.272 0.000 1.000 222 G CA 0.113 45.142 45.100 -0.117 0.000 0.635 222 G HN 0.661 nan 8.290 nan 0.000 0.495 223 F N 1.206 121.197 119.950 0.069 0.000 2.572 223 F HA 0.873 5.400 4.527 0.000 0.000 0.342 223 F C 0.641 176.467 175.800 0.042 0.000 1.064 223 F CA -0.122 57.913 58.000 0.059 0.000 1.008 223 F CB 2.027 41.063 39.000 0.060 0.000 1.303 223 F HN 0.459 nan 8.300 nan 0.000 0.492 224 A N 0.449 123.412 122.820 0.238 0.000 2.593 224 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 224 A C -1.647 175.982 177.584 0.075 0.000 1.126 224 A CA -0.621 51.478 52.037 0.103 0.000 0.695 224 A CB 1.357 20.367 19.000 0.016 0.000 1.290 224 A HN 0.618 nan 8.150 nan 0.000 0.414 225 I N 1.464 122.059 120.570 0.041 0.000 2.420 225 I HA 0.256 4.426 4.170 -0.000 0.000 0.282 225 I C -1.051 175.083 176.117 0.028 0.000 1.019 225 I CA -0.622 60.716 61.300 0.063 0.000 1.130 225 I CB 1.398 39.469 38.000 0.120 0.000 1.262 225 I HN 0.428 nan 8.210 nan 0.000 0.454 226 L N 6.547 127.759 121.223 -0.018 0.000 2.439 226 L HA 0.286 4.625 4.340 -0.000 0.000 0.269 226 L C 0.174 177.083 176.870 0.064 0.000 1.179 226 L CA 0.433 55.249 54.840 -0.040 0.000 0.828 226 L CB 0.257 42.242 42.059 -0.122 0.000 1.106 226 L HN 0.527 nan 8.230 nan 0.000 0.467 227 K N 2.139 122.516 120.400 -0.038 0.000 2.535 227 K HA 0.336 4.656 4.320 -0.000 0.000 0.250 227 K C -1.416 174.990 176.600 -0.323 0.000 0.948 227 K CA -0.580 55.544 56.287 -0.272 0.000 0.796 227 K CB 1.493 33.794 32.500 -0.333 0.000 1.216 227 K HN 0.630 nan 8.250 nan 0.000 0.432 228 c N 4.208 122.449 118.600 -0.598 0.000 2.576 228 c HA 0.264 4.834 4.570 -0.000 0.000 0.401 228 c C 0.748 174.560 174.090 -0.463 0.000 1.314 228 c CA -0.174 55.766 56.329 -0.649 0.000 1.855 228 c CB -1.131 40.691 42.510 -1.147 0.000 2.537 228 c HN 1.039 nan 8.230 nan 0.000 0.578 229 N N 2.522 121.026 118.700 -0.326 0.000 2.254 229 N HA 0.028 4.768 4.740 -0.000 0.000 0.190 229 N C -0.178 175.223 175.510 -0.182 0.000 1.107 229 N CA -0.158 52.756 53.050 -0.226 0.000 0.869 229 N CB -0.046 38.344 38.487 -0.161 0.000 0.983 229 N HN 0.657 nan 8.380 nan 0.000 0.487 230 N N 2.111 120.678 118.700 -0.221 0.000 2.440 230 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 230 N C 0.605 176.087 175.510 -0.048 0.000 1.239 230 N CA 0.458 53.426 53.050 -0.136 0.000 0.909 230 N CB 0.653 39.030 38.487 -0.182 0.000 1.066 230 N HN 0.095 nan 8.380 nan 0.000 0.474 231 K N 1.456 121.849 120.400 -0.013 0.000 2.057 231 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 231 K C 0.148 176.795 176.600 0.078 0.000 1.050 231 K CA 1.059 57.358 56.287 0.021 0.000 0.935 231 K CB 0.057 32.558 32.500 0.002 0.000 0.715 231 K HN 0.467 nan 8.250 nan 0.000 0.439 232 T N 2.097 116.699 114.554 0.080 0.000 3.281 232 T HA 0.227 4.577 4.350 -0.000 0.000 0.359 232 T C -1.143 173.670 174.700 0.188 0.000 1.459 232 T CA -0.269 61.889 62.100 0.095 0.000 1.114 232 T CB -0.312 68.585 68.868 0.047 0.000 1.162 232 T HN -0.013 nan 8.240 nan 0.000 0.665 233 F N 3.810 123.781 119.950 0.035 0.000 2.518 233 F HA 0.396 4.923 4.527 0.000 0.000 0.323 233 F C 0.824 176.670 175.800 0.077 0.000 1.129 233 F CA -2.022 56.005 58.000 0.045 0.000 0.920 233 F CB 1.352 40.354 39.000 0.003 0.000 1.160 233 F HN 0.315 nan 8.300 nan 0.000 0.440 234 N N 2.790 121.221 118.700 -0.448 0.000 2.331 234 N HA 0.184 4.924 4.740 -0.000 0.000 0.180 234 N C 1.331 176.514 175.510 -0.545 0.000 1.019 234 N CA 1.159 53.993 53.050 -0.361 0.000 0.881 234 N CB -0.056 38.355 38.487 -0.125 0.000 0.972 234 N HN 0.961 nan 8.380 nan 0.000 0.435 235 G N -1.416 106.618 108.800 -1.277 0.000 2.211 235 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 235 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 235 G C -0.063 174.635 174.900 -0.337 0.000 0.997 235 G CA 0.233 44.853 45.100 -0.800 0.000 0.652 235 G HN 0.855 nan 8.290 nan 0.000 0.500 236 T N -1.593 112.828 114.554 -0.223 0.000 2.985 236 T HA 0.843 5.193 4.350 -0.000 0.000 0.315 236 T C 0.272 175.077 174.700 0.176 0.000 1.001 236 T CA 0.433 62.604 62.100 0.119 0.000 1.016 236 T CB 1.825 70.835 68.868 0.236 0.000 0.993 236 T HN 2.202 nan 8.240 nan 0.000 0.454 237 G N 3.126 112.122 108.800 0.327 0.000 2.346 237 G HA2 0.345 4.305 3.960 -0.000 0.000 0.294 237 G HA3 0.345 4.305 3.960 -0.000 0.000 0.294 237 G C -3.397 171.768 174.900 0.442 0.000 1.294 237 G CA -0.952 44.343 45.100 0.325 0.000 0.962 237 G HN 0.647 nan 8.290 nan 0.000 0.508 238 P HA 0.442 nan 4.420 nan 0.000 0.281 238 P C -0.318 177.110 177.300 0.212 0.000 1.252 238 P CA -0.129 63.118 63.100 0.244 0.000 0.778 238 P CB 1.442 33.230 31.700 0.147 0.000 0.895 239 c N 4.149 122.823 118.600 0.123 0.000 2.281 239 c HA 0.428 4.998 4.570 -0.000 0.000 0.325 239 c C 1.289 175.355 174.090 -0.040 0.000 1.282 239 c CA -0.031 56.206 56.329 -0.153 0.000 1.640 239 c CB -0.454 41.832 42.510 -0.373 0.000 2.288 239 c HN 0.696 nan 8.230 nan 0.000 0.507 240 T N 1.671 116.187 114.554 -0.064 0.000 3.240 240 T HA 0.294 4.644 4.350 -0.000 0.000 0.248 240 T C 0.101 174.771 174.700 -0.050 0.000 0.929 240 T CA -0.142 61.942 62.100 -0.027 0.000 0.939 240 T CB -0.658 68.206 68.868 -0.007 0.000 1.114 240 T HN 0.752 nan 8.240 nan 0.000 0.558 241 N N 1.100 119.751 118.700 -0.081 0.000 2.776 241 N HA 0.062 4.802 4.740 -0.000 0.000 0.215 241 N C -0.201 175.241 175.510 -0.114 0.000 1.347 241 N CA -0.038 52.958 53.050 -0.090 0.000 1.323 241 N CB 0.831 39.256 38.487 -0.103 0.000 1.547 241 N HN 0.419 nan 8.380 nan 0.000 0.582 242 V N -0.499 119.372 119.914 -0.073 0.000 3.596 242 V HA 0.940 5.060 4.120 -0.000 0.000 0.288 242 V C 0.497 176.538 176.094 -0.089 0.000 1.021 242 V CA 0.122 62.380 62.300 -0.069 0.000 1.020 242 V CB 1.312 33.141 31.823 0.010 0.000 1.243 242 V HN 0.492 nan 8.190 nan 0.000 0.433 243 S N -0.954 114.683 115.700 -0.104 0.000 2.633 243 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 243 S C -0.742 173.788 174.600 -0.116 0.000 1.112 243 S CA -0.417 57.718 58.200 -0.107 0.000 0.828 243 S CB 1.027 64.172 63.200 -0.092 0.000 1.086 243 S HN 1.149 nan 8.310 nan 0.000 0.461 244 T N 1.534 116.025 114.554 -0.104 0.000 2.867 244 T HA 0.778 5.128 4.350 -0.000 0.000 0.282 244 T C -0.081 174.597 174.700 -0.036 0.000 1.000 244 T CA -0.232 61.813 62.100 -0.091 0.000 1.042 244 T CB 1.123 69.928 68.868 -0.106 0.000 0.973 244 T HN 1.625 nan 8.240 nan 0.000 0.465 245 V N 1.646 121.559 119.914 -0.002 0.000 3.078 245 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 245 V C 0.645 176.764 176.094 0.041 0.000 1.138 245 V CA -0.956 61.364 62.300 0.034 0.000 1.007 245 V CB 2.062 33.936 31.823 0.085 0.000 1.045 245 V HN 0.667 nan 8.190 nan 0.000 0.432 246 Q N 1.214 121.037 119.800 0.037 0.000 2.163 246 Q HA 0.277 4.617 4.340 -0.000 0.000 0.198 246 Q C 0.339 176.338 176.000 -0.002 0.000 0.954 246 Q CA 1.647 57.470 55.803 0.034 0.000 0.851 246 Q CB 0.096 28.859 28.738 0.042 0.000 0.928 246 Q HN 0.947 nan 8.270 nan 0.000 0.459 247 c N -0.056 118.550 118.600 0.010 0.000 2.994 247 c HA 0.599 5.169 4.570 -0.000 0.000 0.305 247 c C 0.253 174.389 174.090 0.078 0.000 1.251 247 c CA -0.569 55.751 56.329 -0.015 0.000 1.478 247 c CB 1.251 43.730 42.510 -0.052 0.000 1.922 247 c HN 0.622 nan 8.230 nan 0.000 0.472 248 T N -0.210 114.352 114.554 0.013 0.000 2.681 248 T HA 0.253 4.603 4.350 -0.000 0.000 0.333 248 T C 0.462 175.312 174.700 0.250 0.000 1.049 248 T CA 0.279 62.357 62.100 -0.038 0.000 1.002 248 T CB 0.132 68.678 68.868 -0.537 0.000 1.161 248 T HN 0.883 nan 8.240 nan 0.000 0.519 249 H N -0.820 118.317 119.070 0.113 0.000 2.584 249 H HA 0.475 5.031 4.556 -0.000 0.000 0.299 249 H C 0.728 175.976 175.328 -0.134 0.000 1.548 249 H CA -0.737 55.417 56.048 0.177 0.000 1.544 249 H CB -0.268 29.589 29.762 0.159 0.000 1.732 249 H HN 0.893 nan 8.280 nan 0.000 0.813 250 G N 0.499 109.070 108.800 -0.383 0.000 2.372 250 G HA2 0.415 4.375 3.960 -0.000 0.000 0.286 250 G HA3 0.415 4.375 3.960 -0.000 0.000 0.286 250 G C -0.248 174.279 174.900 -0.621 0.000 1.153 250 G CA -0.519 44.170 45.100 -0.685 0.000 0.985 250 G HN 0.522 nan 8.290 nan 0.000 0.429 251 I N 3.416 123.629 120.570 -0.594 0.000 2.371 251 I HA 0.247 4.417 4.170 -0.000 0.000 0.282 251 I C 0.453 176.413 176.117 -0.262 0.000 1.031 251 I CA -0.673 60.387 61.300 -0.400 0.000 1.180 251 I CB 1.248 39.037 38.000 -0.351 0.000 1.336 251 I HN 0.319 nan 8.210 nan 0.000 0.467 252 R N 6.755 127.147 120.500 -0.181 0.000 2.401 252 R HA 0.209 4.549 4.340 -0.000 0.000 0.299 252 R C -2.045 174.209 176.300 -0.076 0.000 1.064 252 R CA -1.426 54.581 56.100 -0.155 0.000 1.000 252 R CB 0.446 30.666 30.300 -0.134 0.000 0.973 252 R HN 0.277 nan 8.270 nan 0.000 0.438 253 P HA 0.030 nan 4.420 nan 0.000 0.238 253 P C -0.515 176.926 177.300 0.236 0.000 1.714 253 P CA 0.034 63.130 63.100 -0.006 0.000 0.908 253 P CB 0.067 31.743 31.700 -0.040 0.000 1.893 254 V N 1.444 121.487 119.914 0.214 0.000 2.421 254 V HA -0.001 4.119 4.120 -0.000 0.000 0.271 254 V C 0.756 176.934 176.094 0.141 0.000 1.031 254 V CA -0.025 62.367 62.300 0.153 0.000 1.032 254 V CB 0.617 32.477 31.823 0.062 0.000 1.009 254 V HN 0.028 nan 8.190 nan 0.000 0.477 255 V N 6.306 126.285 119.914 0.108 0.000 2.432 255 V HA 0.715 4.835 4.120 -0.000 0.000 0.275 255 V C 0.292 176.251 176.094 -0.225 0.000 1.043 255 V CA 0.454 62.653 62.300 -0.168 0.000 0.925 255 V CB 1.146 32.794 31.823 -0.291 0.000 0.985 255 V HN 1.148 nan 8.190 nan 0.000 0.466 256 S N 3.500 119.069 115.700 -0.218 0.000 2.663 256 S HA 0.663 5.133 4.470 -0.000 0.000 0.264 256 S C -0.737 173.915 174.600 0.088 0.000 1.112 256 S CA -0.236 57.919 58.200 -0.076 0.000 0.823 256 S CB 1.677 64.917 63.200 0.067 0.000 1.111 256 S HN 1.221 nan 8.310 nan 0.000 0.476 257 S N -0.300 115.555 115.700 0.259 0.000 2.667 257 S HA 0.745 5.215 4.470 -0.000 0.000 0.292 257 S C 0.412 175.145 174.600 0.221 0.000 1.126 257 S CA 0.068 58.411 58.200 0.239 0.000 0.881 257 S CB 1.395 64.786 63.200 0.319 0.000 1.132 257 S HN 1.180 nan 8.310 nan 0.000 0.492 258 Q N -1.053 118.824 119.800 0.128 0.000 1.970 258 Q HA -0.262 4.078 4.340 -0.000 0.000 0.173 258 Q C -0.479 175.533 176.000 0.020 0.000 2.933 258 Q CA 2.063 57.914 55.803 0.081 0.000 0.186 258 Q CB -1.478 27.353 28.738 0.155 0.000 0.204 258 Q HN 0.763 nan 8.270 nan 0.000 0.365 259 L N 1.485 122.628 121.223 -0.134 0.000 2.329 259 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 259 L C -0.269 176.535 176.870 -0.110 0.000 1.014 259 L CA -0.631 54.101 54.840 -0.180 0.000 0.814 259 L CB 1.296 43.074 42.059 -0.467 0.000 1.257 259 L HN 0.103 nan 8.230 nan 0.000 0.424 260 L N 4.640 125.834 121.223 -0.048 0.000 2.265 260 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 260 L C -0.449 176.401 176.870 -0.033 0.000 1.058 260 L CA -0.249 54.575 54.840 -0.027 0.000 0.809 260 L CB 1.002 43.057 42.059 -0.006 0.000 1.179 260 L HN 0.412 nan 8.230 nan 0.000 0.429 261 L N 3.976 125.179 121.223 -0.033 0.000 2.334 261 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 261 L C 0.132 176.983 176.870 -0.032 0.000 1.013 261 L CA -0.928 53.880 54.840 -0.052 0.000 0.816 261 L CB 1.512 43.516 42.059 -0.092 0.000 1.278 261 L HN 0.638 nan 8.230 nan 0.000 0.431 262 N N 0.984 119.660 118.700 -0.039 0.000 2.735 262 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 262 N C 0.065 175.572 175.510 -0.005 0.000 1.083 262 N CA 0.984 54.015 53.050 -0.032 0.000 0.703 262 N CB -1.127 37.327 38.487 -0.054 0.000 1.005 262 N HN 0.997 nan 8.380 nan 0.000 0.550 263 G N -1.326 107.484 108.800 0.016 0.000 2.782 263 G HA2 0.635 4.595 3.960 -0.000 0.000 0.201 263 G HA3 0.635 4.595 3.960 -0.000 0.000 0.201 263 G C -0.496 174.450 174.900 0.076 0.000 1.374 263 G CA -0.182 44.950 45.100 0.054 0.000 1.039 263 G HN 0.152 nan 8.290 nan 0.000 0.576 264 S N -0.415 115.353 115.700 0.113 0.000 2.454 264 S HA 0.531 5.001 4.470 -0.000 0.000 0.306 264 S C -0.260 174.384 174.600 0.073 0.000 1.100 264 S CA -0.365 57.906 58.200 0.118 0.000 1.087 264 S CB 1.317 64.634 63.200 0.195 0.000 1.019 264 S HN 0.384 nan 8.310 nan 0.000 0.480 265 L N 2.410 123.661 121.223 0.046 0.000 2.418 265 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 265 L C 0.803 177.686 176.870 0.023 0.000 1.143 265 L CA -0.730 54.124 54.840 0.022 0.000 0.809 265 L CB 0.509 42.574 42.059 0.010 0.000 1.124 265 L HN 0.715 nan 8.230 nan 0.000 0.456 266 A N 1.783 124.607 122.820 0.006 0.000 2.462 266 A HA 0.108 4.428 4.320 -0.000 0.000 0.243 266 A C 0.862 178.449 177.584 0.005 0.000 1.076 266 A CA -0.143 51.899 52.037 0.009 0.000 0.773 266 A CB 0.115 19.106 19.000 -0.015 0.000 1.010 266 A HN 0.915 nan 8.150 nan 0.000 0.493 267 E N 0.771 120.977 120.200 0.010 0.000 2.371 267 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 267 E C 0.753 177.350 176.600 -0.005 0.000 1.012 267 E CA 1.068 57.468 56.400 -0.000 0.000 0.860 267 E CB 0.310 30.007 29.700 -0.005 0.000 0.811 267 E HN 0.851 nan 8.360 nan 0.000 0.502 268 E N 0.407 120.604 120.200 -0.005 0.000 2.933 268 E HA 0.154 4.504 4.350 -0.000 0.000 0.246 268 E C 0.100 176.689 176.600 -0.017 0.000 1.066 268 E CA -0.216 56.178 56.400 -0.010 0.000 0.984 268 E CB 0.485 30.180 29.700 -0.007 0.000 2.860 268 E HN -0.015 nan 8.360 nan 0.000 0.586 269 E N 0.938 121.126 120.200 -0.020 0.000 2.243 269 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 269 E C -0.844 175.733 176.600 -0.039 0.000 0.985 269 E CA -0.702 55.679 56.400 -0.032 0.000 0.858 269 E CB 2.254 31.934 29.700 -0.033 0.000 1.210 269 E HN -0.102 nan 8.360 nan 0.000 0.411 270 V N 1.921 121.803 119.914 -0.053 0.000 2.599 270 V HA 0.009 4.129 4.120 -0.000 0.000 0.300 270 V C -0.196 175.864 176.094 -0.057 0.000 1.034 270 V CA 0.252 62.514 62.300 -0.062 0.000 1.115 270 V CB 0.575 32.349 31.823 -0.082 0.000 0.934 270 V HN 0.319 nan 8.190 nan 0.000 0.485 271 V N 6.812 126.689 119.914 -0.061 0.000 2.581 271 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 271 V C -0.100 175.966 176.094 -0.047 0.000 1.041 271 V CA -0.601 61.662 62.300 -0.062 0.000 0.907 271 V CB 1.774 33.540 31.823 -0.096 0.000 0.994 271 V HN 0.774 nan 8.190 nan 0.000 0.442 272 I N 1.889 122.463 120.570 0.006 0.000 2.569 272 I HA 0.811 4.981 4.170 -0.000 0.000 0.296 272 I C -0.670 175.566 176.117 0.199 0.000 1.028 272 I CA -0.852 60.507 61.300 0.099 0.000 1.082 272 I CB 2.118 40.218 38.000 0.166 0.000 1.264 272 I HN 0.538 nan 8.210 nan 0.000 0.429 273 R N 3.529 124.123 120.500 0.156 0.000 2.621 273 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 273 R C -1.172 175.183 176.300 0.092 0.000 0.998 273 R CA -0.810 55.393 56.100 0.171 0.000 0.895 273 R CB 2.254 32.593 30.300 0.065 0.000 1.195 273 R HN 0.809 nan 8.270 nan 0.000 0.450 274 S N 1.051 116.627 115.700 -0.207 0.000 2.543 274 S HA 0.098 4.568 4.470 -0.000 0.000 0.271 274 S C 0.217 174.240 174.600 -0.962 0.000 1.148 274 S CA -0.728 57.005 58.200 -0.778 0.000 0.914 274 S CB 2.148 64.499 63.200 -1.415 0.000 1.096 274 S HN 0.435 nan 8.310 nan 0.000 0.471 275 V N 3.104 121.961 119.914 -1.761 0.000 2.720 275 V HA 0.198 4.318 4.120 -0.000 0.000 0.256 275 V C 0.281 175.975 176.094 -0.667 0.000 1.082 275 V CA 2.126 63.478 62.300 -1.580 0.000 1.101 275 V CB -0.691 30.232 31.823 -1.500 0.000 0.693 275 V HN 0.807 nan 8.190 nan 0.000 0.479 276 N N -1.194 117.169 118.700 -0.560 0.000 3.049 276 N HA 0.146 4.886 4.740 -0.000 0.000 0.241 276 N C -0.234 175.161 175.510 -0.193 0.000 1.323 276 N CA -0.451 52.439 53.050 -0.267 0.000 0.824 276 N CB 0.158 38.530 38.487 -0.193 0.000 1.557 276 N HN 0.055 nan 8.380 nan 0.000 0.612 277 F N 0.761 120.672 119.950 -0.066 0.000 2.250 277 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 277 F C 2.268 178.154 175.800 0.142 0.000 1.077 277 F CA 1.358 59.378 58.000 0.033 0.000 1.348 277 F CB -0.031 38.906 39.000 -0.105 0.000 1.040 277 F HN 0.379 nan 8.300 nan 0.000 0.509 278 T N -1.605 113.084 114.554 0.225 0.000 2.737 278 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 278 T C 0.709 175.469 174.700 0.100 0.000 1.038 278 T CA 0.978 63.181 62.100 0.171 0.000 1.144 278 T CB -0.390 68.535 68.868 0.094 0.000 0.866 278 T HN -0.004 nan 8.240 nan 0.000 0.434 279 D N 2.477 122.896 120.400 0.031 0.000 2.389 279 D HA -0.014 4.626 4.640 -0.000 0.000 0.263 279 D C 0.924 177.217 176.300 -0.011 0.000 1.255 279 D CA -0.237 53.756 54.000 -0.012 0.000 0.914 279 D CB 0.346 41.111 40.800 -0.059 0.000 1.116 279 D HN 0.260 nan 8.370 nan 0.000 0.502 280 N N 3.526 122.219 118.700 -0.012 0.000 2.459 280 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 280 N C 1.216 176.702 175.510 -0.040 0.000 1.046 280 N CA 0.734 53.768 53.050 -0.026 0.000 0.904 280 N CB -0.333 38.121 38.487 -0.055 0.000 0.964 280 N HN 0.284 nan 8.380 nan 0.000 0.444 281 A N -0.293 122.498 122.820 -0.047 0.000 2.235 281 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 281 A C 0.519 178.061 177.584 -0.068 0.000 1.172 281 A CA 0.292 52.298 52.037 -0.052 0.000 0.786 281 A CB -0.103 18.868 19.000 -0.049 0.000 0.804 281 A HN 0.004 nan 8.150 nan 0.000 0.479 282 K N 1.300 121.645 120.400 -0.091 0.000 2.156 282 K HA 0.376 4.696 4.320 -0.000 0.000 0.271 282 K C -0.292 176.231 176.600 -0.129 0.000 0.995 282 K CA -0.174 56.022 56.287 -0.152 0.000 0.890 282 K CB 0.956 33.307 32.500 -0.247 0.000 1.073 282 K HN 0.156 nan 8.250 nan 0.000 0.454 283 T N 2.454 116.932 114.554 -0.127 0.000 2.918 283 T HA 0.275 4.625 4.350 -0.000 0.000 0.302 283 T C 0.840 175.492 174.700 -0.079 0.000 1.045 283 T CA -0.151 61.913 62.100 -0.060 0.000 1.114 283 T CB 0.417 69.278 68.868 -0.013 0.000 0.965 283 T HN 0.326 nan 8.240 nan 0.000 0.540 284 I N 3.367 123.938 120.570 0.002 0.000 2.412 284 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 284 I C 0.141 176.296 176.117 0.062 0.000 1.063 284 I CA -0.517 60.795 61.300 0.019 0.000 1.193 284 I CB 0.404 38.478 38.000 0.124 0.000 1.370 284 I HN 0.484 nan 8.210 nan 0.000 0.479 285 I N 6.259 126.883 120.570 0.089 0.000 2.598 285 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 285 I C 0.018 176.148 176.117 0.022 0.000 1.140 285 I CA 0.018 61.354 61.300 0.060 0.000 1.420 285 I CB 0.533 38.571 38.000 0.063 0.000 1.387 285 I HN 0.175 nan 8.210 nan 0.000 0.553 286 V N 6.596 126.513 119.914 0.005 0.000 2.628 286 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 286 V C -0.188 175.880 176.094 -0.043 0.000 1.045 286 V CA -0.618 61.675 62.300 -0.013 0.000 0.905 286 V CB 1.846 33.671 31.823 0.003 0.000 0.997 286 V HN 0.727 nan 8.190 nan 0.000 0.436 287 Q N 3.302 123.061 119.800 -0.067 0.000 2.321 287 Q HA 0.648 4.988 4.340 -0.000 0.000 0.270 287 Q C -1.632 174.332 176.000 -0.059 0.000 1.032 287 Q CA -0.602 55.158 55.803 -0.071 0.000 0.784 287 Q CB 1.838 30.503 28.738 -0.121 0.000 1.264 287 Q HN 0.699 nan 8.270 nan 0.000 0.448 288 L N 2.810 124.006 121.223 -0.045 0.000 2.379 288 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 288 L C 0.880 177.728 176.870 -0.037 0.000 1.084 288 L CA -0.587 54.222 54.840 -0.052 0.000 0.802 288 L CB 0.783 42.812 42.059 -0.049 0.000 1.175 288 L HN 0.741 nan 8.230 nan 0.000 0.448 289 N N -1.386 117.288 118.700 -0.043 0.000 2.280 289 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 289 N C -0.485 175.009 175.510 -0.026 0.000 1.109 289 N CA -0.194 52.839 53.050 -0.030 0.000 0.855 289 N CB 0.598 39.066 38.487 -0.032 0.000 0.974 289 N HN 0.517 nan 8.380 nan 0.000 0.482 290 T N 0.057 114.594 114.554 -0.030 0.000 3.335 290 T HA 0.260 4.610 4.350 -0.000 0.000 0.321 290 T C -0.814 173.878 174.700 -0.014 0.000 0.960 290 T CA -0.893 61.194 62.100 -0.022 0.000 1.034 290 T CB 1.094 69.944 68.868 -0.030 0.000 1.040 290 T HN 0.278 nan 8.240 nan 0.000 0.454 291 S N 2.322 118.020 115.700 -0.004 0.000 2.572 291 S HA 0.528 4.998 4.470 -0.000 0.000 0.279 291 S C 0.091 174.702 174.600 0.018 0.000 1.341 291 S CA -0.535 57.668 58.200 0.006 0.000 1.043 291 S CB 0.549 63.750 63.200 0.001 0.000 0.887 291 S HN 0.482 nan 8.310 nan 0.000 0.516 292 V N 3.251 123.190 119.914 0.042 0.000 2.409 292 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 292 V C 0.256 176.364 176.094 0.023 0.000 1.020 292 V CA -0.718 61.622 62.300 0.066 0.000 0.848 292 V CB 1.297 33.231 31.823 0.184 0.000 0.990 292 V HN 0.963 nan 8.190 nan 0.000 0.430 293 E N 3.904 124.105 120.200 0.002 0.000 2.344 293 E HA 0.321 4.671 4.350 -0.000 0.000 0.270 293 E C -0.626 175.939 176.600 -0.059 0.000 1.021 293 E CA -0.078 56.303 56.400 -0.032 0.000 0.887 293 E CB 1.783 31.468 29.700 -0.026 0.000 0.997 293 E HN 0.564 nan 8.360 nan 0.000 0.429 294 I N 4.076 124.588 120.570 -0.097 0.000 2.390 294 I HA 0.169 4.339 4.170 -0.000 0.000 0.283 294 I C -1.168 174.874 176.117 -0.125 0.000 1.016 294 I CA -0.823 60.399 61.300 -0.129 0.000 1.151 294 I CB 0.568 38.459 38.000 -0.182 0.000 1.293 294 I HN 0.334 nan 8.210 nan 0.000 0.458 295 N N 7.112 125.757 118.700 -0.091 0.000 2.420 295 N HA 0.286 5.026 4.740 -0.000 0.000 0.249 295 N C -0.846 174.604 175.510 -0.099 0.000 1.033 295 N CA -0.252 52.749 53.050 -0.083 0.000 0.944 295 N CB 1.245 39.703 38.487 -0.048 0.000 1.113 295 N HN 0.474 nan 8.380 nan 0.000 0.502 296 c N 0.497 119.032 118.600 -0.108 0.000 2.349 296 c HA 0.782 5.352 4.570 -0.000 0.000 0.361 296 c C 0.910 174.952 174.090 -0.081 0.000 1.189 296 c CA -0.280 55.998 56.329 -0.085 0.000 2.155 296 c CB 1.670 44.154 42.510 -0.043 0.000 2.336 296 c HN 0.735 nan 8.230 nan 0.000 0.540 297 T N -0.864 113.663 114.554 -0.045 0.000 2.932 297 T HA 0.474 4.824 4.350 -0.000 0.000 0.318 297 T C 0.726 175.513 174.700 0.145 0.000 1.265 297 T CA 0.306 62.403 62.100 -0.006 0.000 1.036 297 T CB 1.144 69.927 68.868 -0.142 0.000 1.209 297 T HN 0.856 nan 8.240 nan 0.000 0.484 298 G N 1.441 110.333 108.800 0.154 0.000 2.625 298 G HA2 0.381 4.341 3.960 -0.000 0.000 0.214 298 G HA3 0.381 4.341 3.960 -0.000 0.000 0.214 298 G C 0.838 175.771 174.900 0.056 0.000 1.132 298 G CA 0.583 45.755 45.100 0.120 0.000 0.782 298 G HN 1.101 nan 8.290 nan 0.000 0.538 330 H N -2.821 116.320 119.070 0.119 0.000 3.014 330 H HA 0.784 5.340 4.556 0.000 0.000 0.337 330 H C -1.436 173.965 175.328 0.123 0.000 1.320 330 H CA -1.148 54.964 56.048 0.107 0.000 1.128 330 H CB 1.453 31.253 29.762 0.064 0.000 1.862 330 H HN 0.159 nan 8.280 nan 0.000 0.536 331 c N 2.271 120.940 118.600 0.114 0.000 2.481 331 c HA 0.493 5.063 4.570 -0.000 0.000 0.324 331 c C -0.869 173.260 174.090 0.065 0.000 1.170 331 c CA -0.818 55.526 56.329 0.025 0.000 1.361 331 c CB 0.925 43.468 42.510 0.055 0.000 1.977 331 c HN 0.775 nan 8.230 nan 0.000 0.459 332 N N 2.198 120.915 118.700 0.029 0.000 2.473 332 N HA 0.750 5.490 4.740 -0.000 0.000 0.291 332 N C -0.942 174.539 175.510 -0.049 0.000 1.083 332 N CA -0.145 52.921 53.050 0.027 0.000 0.951 332 N CB 1.089 39.610 38.487 0.057 0.000 1.164 332 N HN 0.580 nan 8.380 nan 0.000 0.480 333 I N 0.743 121.269 120.570 -0.073 0.000 2.610 333 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 333 I C -0.219 175.867 176.117 -0.053 0.000 1.163 333 I CA -1.090 60.143 61.300 -0.111 0.000 1.044 333 I CB 1.919 39.752 38.000 -0.278 0.000 1.251 333 I HN 0.440 nan 8.210 nan 0.000 0.424 334 A N 5.893 128.712 122.820 -0.002 0.000 2.566 334 A HA 0.070 4.390 4.320 -0.000 0.000 0.245 334 A C 1.415 179.043 177.584 0.072 0.000 1.056 334 A CA 0.346 52.404 52.037 0.033 0.000 0.757 334 A CB 0.092 19.119 19.000 0.044 0.000 0.979 334 A HN 0.973 nan 8.150 nan 0.000 0.508 335 R N 2.801 123.338 120.500 0.061 0.000 2.062 335 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 335 R C 2.176 178.552 176.300 0.126 0.000 1.136 335 R CA 1.665 57.820 56.100 0.092 0.000 0.948 335 R CB -0.335 29.998 30.300 0.056 0.000 0.845 335 R HN 0.809 nan 8.270 nan 0.000 0.430 336 A N 1.282 124.152 122.820 0.083 0.000 1.902 336 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 336 A C 2.110 179.736 177.584 0.070 0.000 1.181 336 A CA 1.770 53.850 52.037 0.071 0.000 0.623 336 A CB -0.508 18.519 19.000 0.046 0.000 0.818 336 A HN 0.435 nan 8.150 nan 0.000 0.443 337 K N -1.315 119.131 120.400 0.077 0.000 2.025 337 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 337 K C 2.026 178.672 176.600 0.077 0.000 1.049 337 K CA 1.423 57.747 56.287 0.062 0.000 0.933 337 K CB -0.358 32.181 32.500 0.065 0.000 0.714 337 K HN 0.735 nan 8.250 nan 0.000 0.438 338 W N 2.171 123.440 121.300 -0.052 0.000 2.392 338 W HA -0.196 4.464 4.660 0.000 0.000 0.279 338 W C 1.432 177.913 176.519 -0.062 0.000 1.225 338 W CA 1.621 58.918 57.345 -0.081 0.000 1.233 338 W CB -0.299 29.100 29.460 -0.102 0.000 1.122 338 W HN 0.245 nan 8.180 nan 0.000 0.561 339 N N 1.173 119.905 118.700 0.052 0.000 2.039 339 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 339 N C 1.369 176.830 175.510 -0.082 0.000 1.044 339 N CA 2.316 55.401 53.050 0.059 0.000 0.847 339 N CB -0.841 37.736 38.487 0.148 0.000 1.030 339 N HN -0.062 nan 8.380 nan 0.000 0.422 340 N N -0.446 118.201 118.700 -0.090 0.000 2.104 340 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 340 N C 1.482 176.813 175.510 -0.297 0.000 1.024 340 N CA 1.432 54.389 53.050 -0.155 0.000 0.853 340 N CB -0.947 37.488 38.487 -0.086 0.000 1.008 340 N HN 0.312 nan 8.380 nan 0.000 0.424 341 T N 1.549 115.894 114.554 -0.347 0.000 2.737 341 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 341 T C 1.979 176.295 174.700 -0.640 0.000 1.040 341 T CA 0.789 62.608 62.100 -0.468 0.000 1.142 341 T CB -0.188 68.344 68.868 -0.561 0.000 0.861 341 T HN 0.192 nan 8.240 nan 0.000 0.456 342 L N 0.383 121.121 121.223 -0.809 0.000 2.156 342 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 342 L C 2.707 178.968 176.870 -1.016 0.000 1.095 342 L CA 1.054 55.353 54.840 -0.902 0.000 0.770 342 L CB -0.432 41.153 42.059 -0.791 0.000 0.914 342 L HN 0.200 nan 8.230 nan 0.000 0.439 343 K N 0.290 120.060 120.400 -1.050 0.000 2.097 343 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 343 K C 2.029 178.357 176.600 -0.454 0.000 1.049 343 K CA 1.347 57.060 56.287 -0.957 0.000 0.933 343 K CB 0.091 32.257 32.500 -0.557 0.000 0.717 343 K HN 0.377 nan 8.250 nan 0.000 0.442 344 Q N 0.454 120.045 119.800 -0.349 0.000 2.020 344 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 344 Q C 2.224 178.116 176.000 -0.180 0.000 0.982 344 Q CA 1.860 57.539 55.803 -0.206 0.000 0.838 344 Q CB -0.156 28.469 28.738 -0.188 0.000 0.899 344 Q HN 0.346 nan 8.270 nan 0.000 0.423 345 I N 0.819 121.249 120.570 -0.234 0.000 2.163 345 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 345 I C 2.507 178.572 176.117 -0.086 0.000 1.085 345 I CA 1.031 62.241 61.300 -0.150 0.000 1.347 345 I CB -0.604 37.303 38.000 -0.154 0.000 1.044 345 I HN 0.179 nan 8.210 nan 0.000 0.408 346 A N -0.042 122.713 122.820 -0.107 0.000 1.892 346 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 346 A C 2.518 180.223 177.584 0.202 0.000 1.188 346 A CA 2.506 54.554 52.037 0.018 0.000 0.631 346 A CB -0.936 17.914 19.000 -0.250 0.000 0.822 346 A HN 0.401 nan 8.150 nan 0.000 0.447 347 S N -1.085 114.725 115.700 0.183 0.000 2.402 347 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 347 S C 2.023 176.601 174.600 -0.036 0.000 1.021 347 S CA 1.392 59.666 58.200 0.123 0.000 0.974 347 S CB -0.235 63.045 63.200 0.133 0.000 0.800 347 S HN 0.471 nan 8.310 nan 0.000 0.484 348 K N 0.912 121.284 120.400 -0.048 0.000 2.155 348 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 348 K C 1.941 178.482 176.600 -0.098 0.000 1.052 348 K CA 0.678 56.914 56.287 -0.084 0.000 0.948 348 K CB -0.456 31.996 32.500 -0.080 0.000 0.728 348 K HN 0.416 nan 8.250 nan 0.000 0.448 349 L N 0.092 121.276 121.223 -0.064 0.000 2.095 349 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 349 L C 2.685 179.631 176.870 0.127 0.000 1.080 349 L CA 0.752 55.593 54.840 0.002 0.000 0.759 349 L CB -0.339 41.594 42.059 -0.210 0.000 0.914 349 L HN 0.089 nan 8.230 nan 0.000 0.439 350 R N 0.507 121.036 120.500 0.047 0.000 2.159 350 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 350 R C 2.117 178.371 176.300 -0.077 0.000 1.131 350 R CA 1.622 57.714 56.100 -0.013 0.000 0.982 350 R CB -0.040 30.093 30.300 -0.278 0.000 0.868 350 R HN 0.406 nan 8.270 nan 0.000 0.453 351 E N -0.180 119.945 120.200 -0.125 0.000 2.107 351 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 351 E C 1.874 178.348 176.600 -0.210 0.000 0.982 351 E CA 1.063 57.368 56.400 -0.157 0.000 0.809 351 E CB 0.121 29.727 29.700 -0.156 0.000 0.756 351 E HN 0.244 nan 8.360 nan 0.000 0.459 352 Q N -0.412 119.205 119.800 -0.305 0.000 2.172 352 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 352 Q C 0.207 175.798 176.000 -0.682 0.000 0.964 352 Q CA 1.195 56.625 55.803 -0.623 0.000 0.855 352 Q CB 0.072 28.215 28.738 -0.992 0.000 0.918 352 Q HN 0.222 nan 8.270 nan 0.000 0.444 353 F N 0.317 120.204 119.950 -0.104 0.000 2.963 353 F HA 0.521 5.048 4.527 0.000 0.000 0.321 353 F C 0.409 176.182 175.800 -0.044 0.000 1.234 353 F CA -0.019 57.956 58.000 -0.041 0.000 1.296 353 F CB 0.806 39.833 39.000 0.044 0.000 0.981 353 F HN 0.090 nan 8.300 nan 0.000 0.507 354 G N 1.130 109.940 108.800 0.016 0.000 3.285 354 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.685 354 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.685 354 G C -0.379 174.507 174.900 -0.023 0.000 0.938 354 G CA -1.101 43.997 45.100 -0.004 0.000 0.778 354 G HN 0.272 nan 8.290 nan 0.000 0.515 355 N N 2.278 120.941 118.700 -0.061 0.000 2.892 355 N HA 0.138 4.878 4.740 -0.000 0.000 0.300 355 N C 1.188 176.655 175.510 -0.073 0.000 1.211 355 N CA 0.674 53.667 53.050 -0.095 0.000 1.158 355 N CB 0.119 38.545 38.487 -0.102 0.000 1.455 355 N HN 0.868 nan 8.380 nan 0.000 0.524 356 N N -1.486 117.183 118.700 -0.053 0.000 1.837 356 N HA -0.047 4.693 4.740 -0.000 0.000 0.228 356 N C -0.294 175.220 175.510 0.007 0.000 1.442 356 N CA 0.035 53.072 53.050 -0.022 0.000 0.706 356 N CB 0.352 38.834 38.487 -0.009 0.000 1.030 356 N HN 0.051 nan 8.380 nan 0.000 0.553 357 K N 0.630 121.041 120.400 0.018 0.000 2.098 357 K HA 0.496 4.816 4.320 -0.000 0.000 0.258 357 K C -0.583 176.085 176.600 0.112 0.000 0.973 357 K CA -0.366 55.955 56.287 0.057 0.000 0.898 357 K CB 1.286 33.826 32.500 0.067 0.000 1.057 357 K HN -0.071 nan 8.250 nan 0.000 0.447 358 T N 2.967 117.601 114.554 0.132 0.000 2.817 358 T HA 0.278 4.628 4.350 -0.000 0.000 0.293 358 T C 0.023 174.854 174.700 0.219 0.000 0.964 358 T CA -0.451 61.776 62.100 0.212 0.000 1.085 358 T CB 0.295 69.249 68.868 0.143 0.000 0.921 358 T HN 0.231 nan 8.240 nan 0.000 0.502 359 I N 5.216 125.999 120.570 0.356 0.000 2.312 359 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 359 I C 0.079 176.341 176.117 0.241 0.000 1.008 359 I CA -0.472 61.011 61.300 0.306 0.000 1.226 359 I CB 0.727 38.943 38.000 0.359 0.000 1.371 359 I HN 0.537 nan 8.210 nan 0.000 0.468 360 I N 6.110 126.726 120.570 0.077 0.000 2.474 360 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 360 I C -0.761 175.340 176.117 -0.026 0.000 1.005 360 I CA -0.627 60.715 61.300 0.070 0.000 1.113 360 I CB 1.916 39.941 38.000 0.043 0.000 1.289 360 I HN 0.219 nan 8.210 nan 0.000 0.436 361 F N 4.679 124.840 119.950 0.351 0.000 2.443 361 F HA 0.580 5.107 4.527 -0.000 0.000 0.335 361 F C 0.277 176.245 175.800 0.281 0.000 1.104 361 F CA -0.477 57.748 58.000 0.375 0.000 1.013 361 F CB 1.489 40.801 39.000 0.521 0.000 1.136 361 F HN 0.241 nan 8.300 nan 0.000 0.470 362 K N 1.130 121.772 120.400 0.404 0.000 2.466 362 K HA 0.323 4.643 4.320 -0.000 0.000 0.260 362 K C -1.021 175.738 176.600 0.266 0.000 1.011 362 K CA -1.222 55.230 56.287 0.276 0.000 0.871 362 K CB 2.554 35.140 32.500 0.143 0.000 1.404 362 K HN 0.709 nan 8.250 nan 0.000 0.450 363 Q N 0.382 120.315 119.800 0.222 0.000 2.417 363 Q HA 0.151 4.491 4.340 -0.000 0.000 0.241 363 Q C -0.077 175.992 176.000 0.115 0.000 1.008 363 Q CA -0.310 55.616 55.803 0.205 0.000 0.901 363 Q CB 0.989 29.834 28.738 0.177 0.000 1.259 363 Q HN 0.448 nan 8.270 nan 0.000 0.489 364 S N 0.685 116.443 115.700 0.097 0.000 2.599 364 S HA -0.112 4.358 4.470 -0.000 0.000 0.303 364 S C 0.824 175.455 174.600 0.052 0.000 1.267 364 S CA 0.443 58.678 58.200 0.058 0.000 1.055 364 S CB 0.358 63.604 63.200 0.076 0.000 0.790 364 S HN 0.722 nan 8.310 nan 0.000 0.500 365 S N 3.244 118.961 115.700 0.029 0.000 2.607 365 S HA 0.385 4.855 4.470 -0.000 0.000 0.224 365 S C 0.781 175.393 174.600 0.020 0.000 0.969 365 S CA 0.821 59.033 58.200 0.020 0.000 0.927 365 S CB -1.340 61.861 63.200 0.001 0.000 0.772 365 S HN 1.695 nan 8.310 nan 0.000 0.533 366 G N -1.668 107.149 108.800 0.029 0.000 2.440 366 G HA2 0.449 4.409 3.960 -0.000 0.000 0.684 366 G HA3 0.449 4.409 3.960 -0.000 0.000 0.684 366 G C -0.063 174.849 174.900 0.021 0.000 1.309 366 G CA -0.627 44.488 45.100 0.026 0.000 0.931 366 G HN 1.290 nan 8.290 nan 0.000 0.612 367 G N -0.165 108.645 108.800 0.017 0.000 2.366 367 G HA2 0.481 4.441 3.960 -0.000 0.000 0.190 367 G HA3 0.481 4.441 3.960 -0.000 0.000 0.190 367 G C -1.427 173.477 174.900 0.007 0.000 1.299 367 G CA 0.413 45.519 45.100 0.009 0.000 1.056 367 G HN 1.108 nan 8.290 nan 0.000 0.468 368 D N 1.342 121.742 120.400 0.000 0.000 2.312 368 D HA 0.498 5.138 4.640 -0.000 0.000 0.248 368 D C -1.384 174.930 176.300 0.023 0.000 1.086 368 D CA -1.454 52.538 54.000 -0.012 0.000 0.948 368 D CB 1.464 42.235 40.800 -0.048 0.000 1.162 368 D HN -0.016 nan 8.370 nan 0.000 0.446 369 P HA -0.131 nan 4.420 nan 0.000 0.217 369 P C 0.579 178.036 177.300 0.261 0.000 1.148 369 P CA 1.253 64.442 63.100 0.147 0.000 0.828 369 P CB 0.331 32.060 31.700 0.048 0.000 0.783 370 E N -1.618 118.607 120.200 0.042 0.000 2.418 370 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 370 E C 1.604 178.239 176.600 0.058 0.000 1.026 370 E CA 0.643 56.919 56.400 -0.206 0.000 0.862 370 E CB -0.376 28.835 29.700 -0.815 0.000 0.799 370 E HN 0.240 nan 8.360 nan 0.000 0.518 371 I N -0.900 119.713 120.570 0.071 0.000 3.194 371 I HA -0.039 4.131 4.170 -0.000 0.000 0.271 371 I C 1.909 178.103 176.117 0.127 0.000 1.150 371 I CA 0.480 61.838 61.300 0.096 0.000 1.440 371 I CB -0.713 37.315 38.000 0.047 0.000 1.276 371 I HN -0.050 nan 8.210 nan 0.000 0.457 372 V N 1.102 121.090 119.914 0.124 0.000 2.515 372 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 372 V C 1.333 177.540 176.094 0.189 0.000 1.058 372 V CA 1.734 64.113 62.300 0.132 0.000 1.064 372 V CB -1.251 30.637 31.823 0.109 0.000 0.675 372 V HN 0.590 nan 8.190 nan 0.000 0.461 373 T N -2.864 111.837 114.554 0.245 0.000 2.950 373 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 373 T C -0.179 174.741 174.700 0.368 0.000 1.035 373 T CA -0.578 61.705 62.100 0.305 0.000 1.028 373 T CB 1.445 70.519 68.868 0.342 0.000 1.109 373 T HN 0.284 nan 8.240 nan 0.000 0.514 374 H N 1.129 120.369 119.070 0.282 0.000 3.356 374 H HA 0.218 4.774 4.556 -0.000 0.000 0.260 374 H C -0.725 174.835 175.328 0.387 0.000 1.570 374 H CA -1.698 54.526 56.048 0.293 0.000 1.547 374 H CB -0.968 28.934 29.762 0.233 0.000 1.774 374 H HN 0.622 nan 8.280 nan 0.000 0.542 375 W N 7.327 128.697 121.300 0.117 0.000 2.216 375 W HA 0.394 5.054 4.660 -0.000 0.000 0.326 375 W C -1.316 175.231 176.519 0.045 0.000 1.319 375 W CA -0.528 56.720 57.345 -0.161 0.000 1.213 375 W CB -0.032 29.274 29.460 -0.256 0.000 1.171 375 W HN 0.488 nan 8.180 nan 0.000 0.557 376 F N 4.681 124.128 119.950 -0.838 0.000 2.746 376 F HA 0.276 4.803 4.527 -0.000 0.000 0.311 376 F C -1.249 174.194 175.800 -0.594 0.000 1.135 376 F CA -1.412 56.152 58.000 -0.726 0.000 0.954 376 F CB 0.452 39.169 39.000 -0.471 0.000 1.276 376 F HN 0.372 nan 8.300 nan 0.000 0.440 377 N N 1.555 120.013 118.700 -0.404 0.000 2.524 377 N HA 0.481 5.221 4.740 -0.000 0.000 0.283 377 N C -1.543 173.829 175.510 -0.230 0.000 1.142 377 N CA -0.040 52.747 53.050 -0.438 0.000 0.984 377 N CB 1.876 40.151 38.487 -0.354 0.000 1.155 377 N HN 0.966 nan 8.380 nan 0.000 0.467 378 c N 2.537 120.923 118.600 -0.357 0.000 3.354 378 c HA 0.519 5.089 4.570 -0.000 0.000 0.314 378 c C 0.660 174.656 174.090 -0.155 0.000 1.019 378 c CA 0.343 56.509 56.329 -0.272 0.000 1.293 378 c CB -1.331 40.830 42.510 -0.581 0.000 1.747 378 c HN 0.925 nan 8.230 nan 0.000 0.580 379 G N 2.603 111.371 108.800 -0.054 0.000 2.142 379 G HA2 0.264 4.224 3.960 -0.000 0.000 0.225 379 G HA3 0.264 4.224 3.960 -0.000 0.000 0.225 379 G C 1.327 176.179 174.900 -0.079 0.000 1.015 379 G CA 1.037 46.129 45.100 -0.014 0.000 0.716 379 G HN 2.557 nan 8.290 nan 0.000 0.508 380 G N -1.481 107.166 108.800 -0.255 0.000 2.258 380 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 380 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 380 G C 0.103 174.652 174.900 -0.584 0.000 1.006 380 G CA 0.762 45.569 45.100 -0.488 0.000 0.620 380 G HN 1.106 nan 8.290 nan 0.000 0.511 381 E N 0.335 120.341 120.200 -0.323 0.000 2.216 381 E HA 0.590 4.939 4.350 -0.000 0.000 0.279 381 E C -0.559 175.919 176.600 -0.204 0.000 0.997 381 E CA -0.713 55.572 56.400 -0.191 0.000 0.817 381 E CB 0.780 30.494 29.700 0.024 0.000 1.096 381 E HN 0.226 nan 8.360 nan 0.000 0.393 382 F N 2.107 122.067 119.950 0.017 0.000 2.424 382 F HA 0.301 4.828 4.527 -0.000 0.000 0.356 382 F C 0.324 176.186 175.800 0.105 0.000 1.110 382 F CA -0.374 57.665 58.000 0.065 0.000 1.161 382 F CB 0.372 39.568 39.000 0.326 0.000 1.115 382 F HN 0.288 nan 8.300 nan 0.000 0.507 383 F N 2.617 122.303 119.950 -0.441 0.000 2.422 383 F HA 0.442 4.969 4.527 0.000 0.000 0.333 383 F C -0.640 175.000 175.800 -0.266 0.000 1.095 383 F CA -0.994 56.757 58.000 -0.415 0.000 1.038 383 F CB 1.154 39.550 39.000 -1.007 0.000 1.156 383 F HN 0.315 nan 8.300 nan 0.000 0.483 384 Y N 2.109 122.489 120.300 0.134 0.000 2.447 384 Y HA 0.398 4.948 4.550 0.000 0.000 0.325 384 Y C -0.486 175.525 175.900 0.186 0.000 0.976 384 Y CA -0.905 57.319 58.100 0.206 0.000 1.280 384 Y CB 1.212 39.775 38.460 0.171 0.000 1.104 384 Y HN 0.462 nan 8.280 nan 0.000 0.486 385 c N 2.728 121.525 118.600 0.328 0.000 2.319 385 c HA 0.293 4.863 4.570 -0.000 0.000 0.335 385 c C 0.483 174.735 174.090 0.271 0.000 1.274 385 c CA -1.141 55.365 56.329 0.294 0.000 1.806 385 c CB 0.267 42.967 42.510 0.317 0.000 2.329 385 c HN 0.745 nan 8.230 nan 0.000 0.524 386 N N 1.570 120.396 118.700 0.210 0.000 2.468 386 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 386 N C 0.775 176.385 175.510 0.167 0.000 1.199 386 N CA 0.267 53.425 53.050 0.181 0.000 0.928 386 N CB 0.783 39.350 38.487 0.134 0.000 1.059 386 N HN 0.813 nan 8.380 nan 0.000 0.467 387 S N 0.682 116.504 115.700 0.203 0.000 2.650 387 S HA 0.084 4.554 4.470 -0.000 0.000 0.240 387 S C 1.062 175.780 174.600 0.197 0.000 1.007 387 S CA -0.358 57.955 58.200 0.189 0.000 0.984 387 S CB -0.114 63.310 63.200 0.374 0.000 0.910 387 S HN 0.472 nan 8.310 nan 0.000 0.509 388 T N 3.042 117.702 114.554 0.176 0.000 2.788 388 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 388 T C 1.729 176.496 174.700 0.112 0.000 1.044 388 T CA 1.652 63.861 62.100 0.181 0.000 1.139 388 T CB -0.300 68.650 68.868 0.138 0.000 0.867 388 T HN 0.584 nan 8.240 nan 0.000 0.454 389 Q N 0.305 120.123 119.800 0.031 0.000 2.291 389 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 389 Q C 2.212 178.166 176.000 -0.077 0.000 0.970 389 Q CA 0.735 56.531 55.803 -0.011 0.000 0.876 389 Q CB -0.317 28.400 28.738 -0.035 0.000 0.935 389 Q HN 0.482 nan 8.270 nan 0.000 0.455 390 L N -0.774 120.306 121.223 -0.238 0.000 2.044 390 L HA -0.049 4.290 4.340 -0.000 0.000 0.205 390 L C 0.651 177.346 176.870 -0.292 0.000 1.075 390 L CA 0.870 55.412 54.840 -0.497 0.000 0.747 390 L CB 0.064 41.415 42.059 -1.179 0.000 0.903 390 L HN 0.164 nan 8.230 nan 0.000 0.435 391 F N -0.271 119.817 119.950 0.230 0.000 2.732 391 F HA 0.260 4.787 4.527 -0.000 0.000 0.312 391 F C 0.440 176.403 175.800 0.272 0.000 1.240 391 F CA -0.413 57.759 58.000 0.287 0.000 1.211 391 F CB -0.050 39.129 39.000 0.297 0.000 1.331 391 F HN -0.040 nan 8.300 nan 0.000 0.537 392 N N 1.175 120.067 118.700 0.320 0.000 2.703 392 N HA 0.194 4.934 4.740 -0.000 0.000 0.283 392 N C -1.272 174.337 175.510 0.164 0.000 1.851 392 N CA 0.031 53.218 53.050 0.229 0.000 0.826 392 N CB 0.599 39.171 38.487 0.141 0.000 1.239 392 N HN 0.070 nan 8.380 nan 0.000 0.495 393 S N -0.621 115.229 115.700 0.250 0.000 2.599 393 S HA 0.675 5.145 4.470 -0.000 0.000 0.294 393 S C -0.662 173.901 174.600 -0.063 0.000 1.094 393 S CA -0.556 57.661 58.200 0.029 0.000 0.931 393 S CB 1.994 65.304 63.200 0.184 0.000 1.093 393 S HN 0.190 nan 8.310 nan 0.000 0.488 394 T N 1.944 116.226 114.554 -0.454 0.000 2.881 394 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 394 T C -1.446 172.920 174.700 -0.556 0.000 0.990 394 T CA -0.434 61.477 62.100 -0.316 0.000 0.976 394 T CB 0.408 69.188 68.868 -0.148 0.000 0.970 394 T HN 0.571 nan 8.240 nan 0.000 0.438 395 W N 1.295 122.590 121.300 -0.008 0.000 2.706 395 W HA 0.629 5.289 4.660 0.000 0.000 0.346 395 W C -0.153 176.304 176.519 -0.102 0.000 1.071 395 W CA -1.451 55.766 57.345 -0.214 0.000 1.206 395 W CB 0.380 29.613 29.460 -0.380 0.000 1.413 395 W HN 0.758 nan 8.180 nan 0.000 0.542 396 F N 0.927 121.050 119.950 0.288 0.000 3.091 396 F HA -0.330 4.197 4.527 0.000 0.000 0.288 396 F C 0.497 176.359 175.800 0.103 0.000 0.907 396 F CA 0.204 58.305 58.000 0.167 0.000 1.028 396 F CB -1.396 37.696 39.000 0.153 0.000 1.022 396 F HN 0.358 nan 8.300 nan 0.000 0.665 397 N N 1.450 120.246 118.700 0.160 0.000 2.936 397 N HA 0.184 4.924 4.740 -0.000 0.000 0.243 397 N C -0.250 175.297 175.510 0.063 0.000 1.149 397 N CA 0.102 53.209 53.050 0.095 0.000 0.914 397 N CB 0.685 39.198 38.487 0.042 0.000 1.179 397 N HN 0.165 nan 8.380 nan 0.000 0.502 398 S N 0.927 116.676 115.700 0.082 0.000 2.670 398 S HA 0.164 4.634 4.470 -0.000 0.000 0.328 398 S C 0.742 175.364 174.600 0.036 0.000 1.179 398 S CA -0.565 57.672 58.200 0.061 0.000 1.194 398 S CB -0.637 62.607 63.200 0.073 0.000 1.359 398 S HN 0.494 nan 8.310 nan 0.000 0.555 410 G N 0.523 109.324 108.800 0.002 0.000 2.682 410 G HA2 0.566 4.526 3.960 -0.000 0.000 0.303 410 G HA3 0.566 4.526 3.960 -0.000 0.000 0.303 410 G C -1.428 173.475 174.900 0.005 0.000 1.341 410 G CA -0.429 44.674 45.100 0.004 0.000 0.784 410 G HN 0.446 nan 8.290 nan 0.000 0.497 411 S N -1.017 114.688 115.700 0.007 0.000 2.525 411 S HA 0.384 4.854 4.470 -0.000 0.000 0.290 411 S C 0.788 175.393 174.600 0.009 0.000 1.152 411 S CA -0.240 57.963 58.200 0.005 0.000 1.072 411 S CB 1.672 64.873 63.200 0.002 0.000 1.027 411 S HN 0.540 nan 8.310 nan 0.000 0.500 412 D N 2.154 122.558 120.400 0.007 0.000 2.092 412 D HA -0.056 4.584 4.640 -0.000 0.000 0.193 412 D C 0.889 177.197 176.300 0.013 0.000 0.994 412 D CA 1.909 55.915 54.000 0.010 0.000 0.828 412 D CB 0.010 40.814 40.800 0.007 0.000 0.963 412 D HN 0.730 nan 8.370 nan 0.000 0.450 413 T N -2.587 111.971 114.554 0.008 0.000 2.896 413 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 413 T C 0.018 174.714 174.700 -0.007 0.000 1.108 413 T CA -0.908 61.195 62.100 0.005 0.000 1.004 413 T CB 1.305 70.178 68.868 0.008 0.000 1.159 413 T HN -0.014 nan 8.240 nan 0.000 0.499 414 I N 2.418 122.972 120.570 -0.027 0.000 2.416 414 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 414 I C 0.183 176.279 176.117 -0.035 0.000 1.051 414 I CA -0.277 60.992 61.300 -0.052 0.000 1.375 414 I CB 1.153 39.077 38.000 -0.126 0.000 1.407 414 I HN 0.721 nan 8.210 nan 0.000 0.516 415 T N 7.647 122.195 114.554 -0.010 0.000 2.772 415 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 415 T C -0.175 174.551 174.700 0.043 0.000 0.994 415 T CA -0.549 61.574 62.100 0.038 0.000 0.951 415 T CB 0.776 69.652 68.868 0.014 0.000 0.933 415 T HN 0.272 nan 8.240 nan 0.000 0.447 416 L N 5.053 126.323 121.223 0.077 0.000 2.282 416 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 416 L C -2.367 174.587 176.870 0.139 0.000 1.033 416 L CA -2.569 52.319 54.840 0.081 0.000 0.807 416 L CB 1.105 43.201 42.059 0.062 0.000 1.209 416 L HN 0.277 nan 8.230 nan 0.000 0.423 417 P HA 0.083 nan 4.420 nan 0.000 0.265 417 P C -0.831 176.559 177.300 0.151 0.000 1.222 417 P CA -0.078 63.098 63.100 0.126 0.000 0.767 417 P CB 0.450 32.206 31.700 0.092 0.000 0.801 418 c N 4.171 122.868 118.600 0.162 0.000 2.913 418 c HA 0.859 5.429 4.570 -0.000 0.000 0.322 418 c C -0.025 174.119 174.090 0.090 0.000 1.292 418 c CA -0.500 55.932 56.329 0.171 0.000 1.649 418 c CB 2.061 44.718 42.510 0.246 0.000 2.139 418 c HN 0.665 nan 8.230 nan 0.000 0.475 419 R N 0.574 121.105 120.500 0.051 0.000 2.647 419 R HA 0.555 4.895 4.340 -0.000 0.000 0.260 419 R C -1.929 174.312 176.300 -0.098 0.000 1.154 419 R CA -0.542 55.530 56.100 -0.047 0.000 1.029 419 R CB 0.191 30.483 30.300 -0.013 0.000 1.262 419 R HN 0.479 nan 8.270 nan 0.000 0.437 420 I N 2.194 122.595 120.570 -0.282 0.000 2.938 420 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 420 I C 0.296 176.391 176.117 -0.036 0.000 1.182 420 I CA 0.414 61.566 61.300 -0.247 0.000 1.388 420 I CB 0.486 38.280 38.000 -0.344 0.000 1.390 420 I HN 0.537 nan 8.210 nan 0.000 0.600 421 K N 3.076 123.539 120.400 0.105 0.000 2.501 421 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 421 K C -0.158 176.533 176.600 0.151 0.000 0.934 421 K CA -0.684 55.626 56.287 0.038 0.000 0.797 421 K CB 2.067 34.457 32.500 -0.184 0.000 1.270 421 K HN 0.317 nan 8.250 nan 0.000 0.431 422 Q N 0.710 120.568 119.800 0.096 0.000 2.269 422 Q HA 0.187 4.527 4.340 -0.000 0.000 0.201 422 Q C 0.115 176.212 176.000 0.162 0.000 0.946 422 Q CA 0.888 56.791 55.803 0.165 0.000 0.877 422 Q CB 0.317 29.114 28.738 0.098 0.000 0.963 422 Q HN 0.476 nan 8.270 nan 0.000 0.472 423 I N 2.255 122.858 120.570 0.055 0.000 2.328 423 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 423 I C -0.380 175.725 176.117 -0.019 0.000 1.012 423 I CA -0.799 60.505 61.300 0.007 0.000 1.195 423 I CB 0.695 38.671 38.000 -0.041 0.000 1.350 423 I HN 0.082 nan 8.210 nan 0.000 0.464 424 I N 3.368 123.937 120.570 -0.002 0.000 2.785 424 I HA 0.585 4.755 4.170 -0.000 0.000 0.302 424 I C -0.713 175.347 176.117 -0.095 0.000 1.069 424 I CA -0.863 60.408 61.300 -0.049 0.000 1.045 424 I CB 2.029 39.965 38.000 -0.105 0.000 1.236 424 I HN 0.300 nan 8.210 nan 0.000 0.429 425 N N 4.705 123.309 118.700 -0.160 0.000 2.525 425 N HA 0.374 5.114 4.740 -0.000 0.000 0.271 425 N C -0.682 174.740 175.510 -0.147 0.000 1.194 425 N CA -0.068 52.889 53.050 -0.155 0.000 0.964 425 N CB 1.209 39.588 38.487 -0.179 0.000 1.126 425 N HN 0.631 nan 8.380 nan 0.000 0.452 426 M N 1.366 120.914 119.600 -0.087 0.000 2.274 426 M HA 0.183 4.663 4.480 -0.000 0.000 0.344 426 M C 1.254 177.544 176.300 -0.016 0.000 1.161 426 M CA -0.457 54.805 55.300 -0.063 0.000 1.126 426 M CB 1.343 33.877 32.600 -0.109 0.000 1.522 426 M HN 0.703 nan 8.290 nan 0.000 0.461 427 W N 1.050 122.340 121.300 -0.017 0.000 2.762 427 W HA 0.086 4.746 4.660 -0.000 0.000 0.265 427 W C 0.841 177.371 176.519 0.019 0.000 1.263 427 W CA 0.052 57.399 57.345 0.002 0.000 1.411 427 W CB -0.497 29.008 29.460 0.075 0.000 1.065 427 W HN 0.607 nan 8.180 nan 0.000 0.609 428 Q N 2.229 121.473 119.800 -0.926 0.000 1.956 428 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 428 Q C 1.180 177.034 176.000 -0.244 0.000 0.998 428 Q CA 2.895 58.212 55.803 -0.809 0.000 0.855 428 Q CB -0.334 27.925 28.738 -0.799 0.000 0.928 428 Q HN 0.444 nan 8.270 nan 0.000 0.418 429 K N -1.846 118.440 120.400 -0.190 0.000 2.126 429 K HA 0.604 4.924 4.320 -0.000 0.000 0.245 429 K C -0.888 175.674 176.600 -0.063 0.000 1.068 429 K CA -0.874 55.366 56.287 -0.078 0.000 0.877 429 K CB 0.902 33.361 32.500 -0.069 0.000 1.406 429 K HN -0.132 nan 8.250 nan 0.000 0.490 430 V N 0.432 120.322 119.914 -0.041 0.000 2.530 430 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 430 V C 0.464 176.529 176.094 -0.049 0.000 1.048 430 V CA 0.742 63.019 62.300 -0.038 0.000 0.997 430 V CB -0.088 31.719 31.823 -0.026 0.000 0.987 430 V HN 0.999 nan 8.190 nan 0.000 0.477 431 G N 4.604 113.372 108.800 -0.054 0.000 2.356 431 G HA2 0.253 4.213 3.960 -0.000 0.000 0.300 431 G HA3 0.253 4.213 3.960 -0.000 0.000 0.300 431 G C -1.513 173.349 174.900 -0.064 0.000 1.331 431 G CA -0.957 44.109 45.100 -0.057 0.000 0.905 431 G HN 0.553 nan 8.290 nan 0.000 0.587 432 K N -0.784 119.577 120.400 -0.065 0.000 2.352 432 K HA 0.885 5.205 4.320 -0.000 0.000 0.240 432 K C -0.446 176.107 176.600 -0.079 0.000 1.017 432 K CA -0.408 55.837 56.287 -0.070 0.000 0.851 432 K CB 2.436 34.895 32.500 -0.068 0.000 1.261 432 K HN 1.298 nan 8.250 nan 0.000 0.451 433 A N 1.420 124.188 122.820 -0.086 0.000 2.547 433 A HA 0.578 4.898 4.320 -0.000 0.000 0.297 433 A C -1.606 175.860 177.584 -0.197 0.000 1.056 433 A CA -0.661 51.276 52.037 -0.167 0.000 0.688 433 A CB 1.464 20.354 19.000 -0.185 0.000 1.282 433 A HN 0.727 nan 8.150 nan 0.000 0.400 434 M N 2.003 121.433 119.600 -0.282 0.000 2.364 434 M HA 0.741 5.221 4.480 -0.000 0.000 0.334 434 M C -1.860 174.251 176.300 -0.315 0.000 1.107 434 M CA -0.365 54.830 55.300 -0.177 0.000 0.988 434 M CB 1.177 33.721 32.600 -0.093 0.000 1.673 434 M HN 0.730 nan 8.290 nan 0.000 0.441 435 Y N 1.687 122.020 120.300 0.056 0.000 2.621 435 Y HA 0.777 5.327 4.550 -0.000 0.000 0.334 435 Y C 0.417 176.351 175.900 0.056 0.000 1.074 435 Y CA -0.860 57.289 58.100 0.082 0.000 1.149 435 Y CB 1.447 40.007 38.460 0.166 0.000 1.302 435 Y HN 0.766 nan 8.280 nan 0.000 0.501 436 A N 1.540 124.494 122.820 0.224 0.000 2.327 436 A HA 0.495 4.815 4.320 -0.000 0.000 0.255 436 A C -2.537 175.111 177.584 0.107 0.000 1.099 436 A CA -1.334 50.776 52.037 0.122 0.000 0.801 436 A CB -0.603 18.452 19.000 0.092 0.000 1.062 436 A HN 0.457 nan 8.150 nan 0.000 0.496 437 P HA 0.320 nan 4.420 nan 0.000 0.274 437 P C -2.449 174.870 177.300 0.031 0.000 1.231 437 P CA -0.952 62.172 63.100 0.041 0.000 0.790 437 P CB -0.357 31.358 31.700 0.025 0.000 0.951 438 P HA 0.043 nan 4.420 nan 0.000 0.267 438 P C 0.544 177.849 177.300 0.008 0.000 1.201 438 P CA 0.369 63.470 63.100 0.002 0.000 0.775 438 P CB 0.319 32.007 31.700 -0.019 0.000 0.854 439 I N -0.680 119.896 120.570 0.010 0.000 3.158 439 I HA -0.018 4.152 4.170 -0.000 0.000 0.224 439 I C 1.307 177.431 176.117 0.013 0.000 1.041 439 I CA 0.578 61.885 61.300 0.013 0.000 1.433 439 I CB -0.834 37.174 38.000 0.014 0.000 1.288 439 I HN 0.298 nan 8.210 nan 0.000 0.424 440 S N 0.304 116.013 115.700 0.015 0.000 2.652 440 S HA 0.371 4.841 4.470 -0.000 0.000 0.270 440 S C 0.944 175.556 174.600 0.019 0.000 1.243 440 S CA -0.113 58.097 58.200 0.017 0.000 0.999 440 S CB 1.372 64.583 63.200 0.018 0.000 0.973 440 S HN 0.463 nan 8.310 nan 0.000 0.544 441 G N 0.784 109.595 108.800 0.020 0.000 2.403 441 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 441 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 441 G C 0.614 175.534 174.900 0.033 0.000 1.154 441 G CA 0.191 45.305 45.100 0.023 0.000 0.784 441 G HN 0.730 nan 8.290 nan 0.000 0.538 442 Q N 0.677 120.497 119.800 0.033 0.000 2.359 442 Q HA 0.345 4.685 4.340 -0.000 0.000 0.249 442 Q C -0.935 175.091 176.000 0.044 0.000 1.181 442 Q CA -0.036 55.789 55.803 0.037 0.000 0.897 442 Q CB -0.162 28.593 28.738 0.029 0.000 1.424 442 Q HN 0.320 nan 8.270 nan 0.000 0.478 443 I N 5.338 125.946 120.570 0.064 0.000 2.563 443 I HA 0.375 4.545 4.170 -0.000 0.000 0.276 443 I C -0.584 175.580 176.117 0.079 0.000 1.074 443 I CA -0.678 60.675 61.300 0.088 0.000 1.124 443 I CB 0.866 38.961 38.000 0.160 0.000 1.225 443 I HN 0.378 nan 8.210 nan 0.000 0.482 444 R N 4.012 124.531 120.500 0.032 0.000 2.393 444 R HA 0.653 4.993 4.340 -0.000 0.000 0.310 444 R C -1.263 175.018 176.300 -0.032 0.000 0.968 444 R CA -0.557 55.542 56.100 -0.000 0.000 0.867 444 R CB 2.115 32.413 30.300 -0.003 0.000 1.124 444 R HN 0.485 nan 8.270 nan 0.000 0.450 445 c N 1.360 119.920 118.600 -0.067 0.000 2.505 445 c HA 0.329 4.899 4.570 -0.000 0.000 0.342 445 c C 0.197 174.222 174.090 -0.108 0.000 1.121 445 c CA -0.691 55.581 56.329 -0.095 0.000 1.306 445 c CB 1.635 44.062 42.510 -0.138 0.000 1.897 445 c HN 0.772 nan 8.230 nan 0.000 0.446 446 S N 2.896 118.542 115.700 -0.090 0.000 2.437 446 S HA 0.817 5.287 4.470 -0.000 0.000 0.305 446 S C -0.253 174.286 174.600 -0.102 0.000 1.109 446 S CA -0.098 58.047 58.200 -0.092 0.000 1.099 446 S CB 0.549 63.712 63.200 -0.062 0.000 1.004 446 S HN 0.809 nan 8.310 nan 0.000 0.475 447 S N 3.846 119.471 115.700 -0.126 0.000 2.632 447 S HA 0.548 5.018 4.470 -0.000 0.000 0.289 447 S C -1.220 173.320 174.600 -0.100 0.000 1.115 447 S CA -1.034 57.091 58.200 -0.124 0.000 0.889 447 S CB 1.225 64.317 63.200 -0.181 0.000 1.116 447 S HN 0.755 nan 8.310 nan 0.000 0.486 448 N N 1.542 120.196 118.700 -0.077 0.000 2.425 448 N HA 0.418 5.158 4.740 -0.000 0.000 0.268 448 N C -0.889 174.593 175.510 -0.048 0.000 0.991 448 N CA -0.321 52.698 53.050 -0.051 0.000 0.931 448 N CB 0.662 39.131 38.487 -0.030 0.000 1.130 448 N HN 0.513 nan 8.380 nan 0.000 0.493 449 I N 1.789 122.338 120.570 -0.034 0.000 2.389 449 I HA -0.008 4.162 4.170 -0.000 0.000 0.295 449 I C 1.502 177.630 176.117 0.018 0.000 1.117 449 I CA 0.160 61.454 61.300 -0.010 0.000 1.317 449 I CB 0.076 38.100 38.000 0.040 0.000 1.431 449 I HN 0.564 nan 8.210 nan 0.000 0.521 450 T N 0.955 115.512 114.554 0.005 0.000 3.001 450 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 450 T C 0.624 175.328 174.700 0.006 0.000 1.040 450 T CA 0.005 62.111 62.100 0.008 0.000 0.985 450 T CB 0.574 69.450 68.868 0.013 0.000 1.011 450 T HN 0.627 nan 8.240 nan 0.000 0.509 451 G N 0.497 109.304 108.800 0.011 0.000 2.660 451 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 451 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 451 G C -2.358 172.560 174.900 0.031 0.000 1.432 451 G CA -0.895 44.211 45.100 0.008 0.000 0.807 451 G HN 0.237 nan 8.290 nan 0.000 0.485 452 L N -0.724 120.520 121.223 0.035 0.000 2.393 452 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 452 L C -0.519 176.378 176.870 0.044 0.000 1.002 452 L CA -0.476 54.405 54.840 0.068 0.000 0.818 452 L CB 2.306 44.437 42.059 0.120 0.000 1.369 452 L HN 0.420 nan 8.230 nan 0.000 0.412 453 L N 3.538 124.786 121.223 0.041 0.000 2.295 453 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 453 L C -0.713 176.173 176.870 0.026 0.000 1.018 453 L CA -0.243 54.614 54.840 0.030 0.000 0.841 453 L CB 0.889 42.957 42.059 0.016 0.000 1.218 453 L HN 0.386 nan 8.230 nan 0.000 0.424 454 L N 2.326 123.580 121.223 0.051 0.000 2.331 454 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 454 L C 0.198 177.120 176.870 0.087 0.000 1.015 454 L CA -0.603 54.281 54.840 0.074 0.000 0.807 454 L CB 2.342 44.491 42.059 0.151 0.000 1.293 454 L HN 0.552 nan 8.230 nan 0.000 0.451 455 T N -1.809 112.810 114.554 0.108 0.000 2.916 455 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 455 T C -0.763 173.996 174.700 0.098 0.000 1.119 455 T CA -0.923 61.227 62.100 0.084 0.000 1.008 455 T CB 2.474 71.352 68.868 0.017 0.000 1.129 455 T HN 0.598 nan 8.240 nan 0.000 0.480 456 R N 0.691 121.212 120.500 0.034 0.000 2.598 456 R HA 0.475 4.815 4.340 -0.000 0.000 0.279 456 R C -0.241 175.927 176.300 -0.219 0.000 0.984 456 R CA -0.555 55.422 56.100 -0.205 0.000 0.999 456 R CB 1.034 31.189 30.300 -0.243 0.000 1.114 456 R HN 0.721 nan 8.270 nan 0.000 0.493 457 D N 1.478 121.686 120.400 -0.320 0.000 2.355 457 D HA 0.138 4.778 4.640 -0.000 0.000 0.233 457 D C 1.021 177.202 176.300 -0.199 0.000 0.997 457 D CA 1.352 55.224 54.000 -0.213 0.000 0.920 457 D CB -0.537 40.142 40.800 -0.202 0.000 1.063 457 D HN 0.770 nan 8.370 nan 0.000 0.465 458 G N 0.448 109.094 108.800 -0.257 0.000 2.582 458 G HA2 0.174 4.134 3.960 -0.000 0.000 0.288 458 G HA3 0.174 4.134 3.960 -0.000 0.000 0.288 458 G C 0.564 175.389 174.900 -0.125 0.000 1.247 458 G CA 0.312 45.292 45.100 -0.200 0.000 0.972 458 G HN 1.238 nan 8.290 nan 0.000 0.557 459 G N -2.181 106.566 108.800 -0.088 0.000 2.570 459 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 459 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 459 G C -0.202 174.669 174.900 -0.049 0.000 1.257 459 G CA 0.531 45.594 45.100 -0.061 0.000 0.846 459 G HN 1.535 nan 8.290 nan 0.000 0.627 460 N N 0.646 119.325 118.700 -0.035 0.000 2.683 460 N HA 0.219 4.959 4.740 -0.000 0.000 0.256 460 N C 1.470 176.964 175.510 -0.028 0.000 1.270 460 N CA 0.911 53.945 53.050 -0.026 0.000 0.954 460 N CB 0.133 38.608 38.487 -0.019 0.000 1.289 460 N HN 0.935 nan 8.380 nan 0.000 0.508 461 S N -2.309 113.369 115.700 -0.037 0.000 3.102 461 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 461 S C 0.372 174.946 174.600 -0.042 0.000 1.072 461 S CA -0.475 57.703 58.200 -0.035 0.000 0.946 461 S CB 0.195 63.373 63.200 -0.035 0.000 0.901 461 S HN 0.005 nan 8.310 nan 0.000 0.437 462 N N 4.061 122.724 118.700 -0.060 0.000 2.416 462 N HA 0.324 5.064 4.740 -0.000 0.000 0.291 462 N C -0.900 174.573 175.510 -0.061 0.000 1.257 462 N CA 0.363 53.368 53.050 -0.075 0.000 1.043 462 N CB -0.379 38.036 38.487 -0.120 0.000 1.441 462 N HN 0.500 nan 8.380 nan 0.000 0.490 463 N N 0.915 119.591 118.700 -0.040 0.000 2.361 463 N HA 0.210 4.950 4.740 -0.000 0.000 0.302 463 N C -0.148 175.352 175.510 -0.017 0.000 1.074 463 N CA -0.300 52.736 53.050 -0.024 0.000 0.850 463 N CB 0.755 39.233 38.487 -0.015 0.000 1.228 463 N HN 0.399 nan 8.380 nan 0.000 0.491 464 E N -0.770 119.426 120.200 -0.006 0.000 4.028 464 E HA -0.190 4.160 4.350 -0.000 0.000 0.343 464 E C -1.076 175.530 176.600 0.011 0.000 0.700 464 E CA 0.966 57.370 56.400 0.006 0.000 1.288 464 E CB -1.766 27.939 29.700 0.007 0.000 1.677 464 E HN 0.693 nan 8.360 nan 0.000 0.424 465 S N -0.858 114.835 115.700 -0.013 0.000 2.565 465 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 465 S C -1.380 173.163 174.600 -0.096 0.000 1.144 465 S CA -1.184 57.005 58.200 -0.019 0.000 0.849 465 S CB 2.531 65.723 63.200 -0.014 0.000 1.103 465 S HN 0.051 nan 8.310 nan 0.000 0.455 466 E N 0.982 121.104 120.200 -0.130 0.000 2.288 466 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 466 E C -1.015 175.297 176.600 -0.481 0.000 0.885 466 E CA -0.608 55.568 56.400 -0.374 0.000 0.767 466 E CB 2.326 31.740 29.700 -0.476 0.000 1.220 466 E HN 0.714 nan 8.360 nan 0.000 0.427 467 I N 2.128 122.274 120.570 -0.707 0.000 2.433 467 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 467 I C -0.814 174.820 176.117 -0.805 0.000 1.001 467 I CA -0.722 60.258 61.300 -0.534 0.000 1.119 467 I CB 0.891 38.729 38.000 -0.270 0.000 1.289 467 I HN 0.289 nan 8.210 nan 0.000 0.438 468 F N 4.736 124.585 119.950 -0.168 0.000 2.529 468 F HA 0.620 5.147 4.527 -0.000 0.000 0.320 468 F C 0.083 175.898 175.800 0.024 0.000 1.118 468 F CA -0.668 57.275 58.000 -0.095 0.000 0.915 468 F CB 1.729 40.648 39.000 -0.136 0.000 1.161 468 F HN 0.259 nan 8.300 nan 0.000 0.445 469 R N 2.629 123.207 120.500 0.130 0.000 2.807 469 R HA 0.517 4.857 4.340 -0.000 0.000 0.276 469 R C -2.803 173.415 176.300 -0.136 0.000 0.979 469 R CA -2.201 53.900 56.100 0.001 0.000 0.928 469 R CB 1.831 32.130 30.300 -0.003 0.000 1.191 469 R HN 0.269 nan 8.270 nan 0.000 0.471 470 P HA 0.052 nan 4.420 nan 0.000 0.269 470 P C -0.384 176.848 177.300 -0.112 0.000 1.217 470 P CA 0.181 63.046 63.100 -0.391 0.000 0.783 470 P CB 0.913 32.323 31.700 -0.483 0.000 0.898 471 G N -1.235 107.539 108.800 -0.044 0.000 2.677 471 G HA2 0.648 4.608 3.960 -0.000 0.000 0.283 471 G HA3 0.648 4.608 3.960 -0.000 0.000 0.283 471 G C -0.405 174.513 174.900 0.029 0.000 1.221 471 G CA 0.176 45.279 45.100 0.004 0.000 0.851 471 G HN 0.820 nan 8.290 nan 0.000 0.504 472 G N -2.625 106.188 108.800 0.022 0.000 2.396 472 G HA2 0.526 4.486 3.960 -0.000 0.000 0.254 472 G HA3 0.526 4.486 3.960 -0.000 0.000 0.254 472 G C 0.952 175.868 174.900 0.027 0.000 1.248 472 G CA 1.161 46.273 45.100 0.020 0.000 1.033 472 G HN 2.698 nan 8.290 nan 0.000 0.502 473 G N -1.000 107.817 108.800 0.028 0.000 2.799 473 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.200 473 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.200 473 G C 0.164 175.072 174.900 0.013 0.000 1.206 473 G CA 1.052 46.178 45.100 0.045 0.000 0.827 473 G HN 1.650 nan 8.290 nan 0.000 0.511 474 D N 2.203 122.585 120.400 -0.030 0.000 2.342 474 D HA 0.382 5.022 4.640 -0.000 0.000 0.260 474 D C 1.951 178.130 176.300 -0.201 0.000 1.278 474 D CA -0.356 53.600 54.000 -0.074 0.000 0.910 474 D CB 0.459 41.220 40.800 -0.064 0.000 1.079 474 D HN 0.113 nan 8.370 nan 0.000 0.496 475 M N 3.194 122.630 119.600 -0.274 0.000 2.539 475 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 475 M C 1.660 177.329 176.300 -1.052 0.000 1.069 475 M CA 0.805 55.700 55.300 -0.675 0.000 1.081 475 M CB -0.451 31.733 32.600 -0.694 0.000 1.412 475 M HN 0.385 nan 8.290 nan 0.000 0.482 476 R N 0.166 120.310 120.500 -0.592 0.000 2.115 476 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 476 R C 1.526 177.682 176.300 -0.240 0.000 1.111 476 R CA 1.046 56.911 56.100 -0.393 0.000 0.976 476 R CB -0.222 29.981 30.300 -0.163 0.000 0.870 476 R HN 0.350 nan 8.270 nan 0.000 0.445 477 D N 0.625 120.907 120.400 -0.196 0.000 2.144 477 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 477 D C 1.369 177.587 176.300 -0.136 0.000 0.984 477 D CA 1.216 55.171 54.000 -0.076 0.000 0.834 477 D CB -0.321 40.468 40.800 -0.018 0.000 0.955 477 D HN 0.219 nan 8.370 nan 0.000 0.465 478 N N 0.089 118.590 118.700 -0.332 0.000 2.120 478 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 478 N C 1.795 177.314 175.510 0.014 0.000 1.024 478 N CA 1.007 53.874 53.050 -0.304 0.000 0.852 478 N CB -0.504 37.577 38.487 -0.677 0.000 1.003 478 N HN 0.453 nan 8.380 nan 0.000 0.424 479 W N 1.215 122.507 121.300 -0.014 0.000 2.379 479 W HA -0.023 4.637 4.660 -0.000 0.000 0.307 479 W C 2.130 178.647 176.519 -0.002 0.000 1.200 479 W CA -0.157 57.183 57.345 -0.008 0.000 1.297 479 W CB -0.210 29.245 29.460 -0.008 0.000 1.140 479 W HN -0.037 nan 8.180 nan 0.000 0.507 480 R N 0.908 121.511 120.500 0.173 0.000 2.249 480 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 480 R C 2.184 178.503 176.300 0.031 0.000 1.121 480 R CA 1.558 57.677 56.100 0.031 0.000 0.997 480 R CB -0.634 29.573 30.300 -0.156 0.000 0.867 480 R HN 0.191 nan 8.270 nan 0.000 0.465 481 S N -0.057 115.679 115.700 0.060 0.000 2.522 481 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 481 S C 1.432 176.162 174.600 0.216 0.000 0.986 481 S CA 0.472 58.695 58.200 0.040 0.000 0.929 481 S CB 0.255 63.461 63.200 0.010 0.000 0.769 481 S HN 0.207 nan 8.310 nan 0.000 0.529 482 E N 1.081 121.459 120.200 0.298 0.000 2.288 482 E HA 0.301 4.651 4.350 -0.000 0.000 0.200 482 E C 1.041 177.899 176.600 0.430 0.000 0.880 482 E CA 0.277 56.912 56.400 0.392 0.000 0.971 482 E CB -0.135 29.728 29.700 0.273 0.000 0.954 482 E HN 0.470 nan 8.360 nan 0.000 0.489 483 L N 2.720 124.120 121.223 0.294 0.000 2.862 483 L HA 0.068 4.408 4.340 -0.000 0.000 0.240 483 L C 1.440 178.457 176.870 0.245 0.000 1.283 483 L CA -0.124 54.867 54.840 0.252 0.000 1.117 483 L CB -0.532 41.587 42.059 0.099 0.000 1.444 483 L HN 0.191 nan 8.230 nan 0.000 0.456 484 Y N -0.373 119.996 120.300 0.115 0.000 2.448 484 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 484 Y C 1.990 177.880 175.900 -0.017 0.000 1.114 484 Y CA 0.175 58.251 58.100 -0.040 0.000 1.235 484 Y CB -0.247 38.123 38.460 -0.151 0.000 1.045 484 Y HN 0.204 nan 8.280 nan 0.000 0.554 485 K N -1.022 118.951 120.400 -0.711 0.000 2.374 485 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 485 K C -0.910 175.309 176.600 -0.635 0.000 1.023 485 K CA -0.244 55.543 56.287 -0.834 0.000 1.103 485 K CB -0.204 31.609 32.500 -1.144 0.000 0.848 485 K HN 0.247 nan 8.250 nan 0.000 0.528 486 Y N 1.824 122.046 120.300 -0.130 0.000 2.545 486 Y HA 0.405 4.955 4.550 -0.000 0.000 0.324 486 Y C -0.264 175.764 175.900 0.214 0.000 1.220 486 Y CA -0.813 57.312 58.100 0.042 0.000 1.290 486 Y CB 1.398 39.867 38.460 0.015 0.000 1.355 486 Y HN -0.092 nan 8.280 nan 0.000 0.516 487 K N 0.464 121.074 120.400 0.350 0.000 2.487 487 K HA 0.358 4.678 4.320 -0.000 0.000 0.307 487 K C -2.360 174.314 176.600 0.122 0.000 1.160 487 K CA -0.467 55.953 56.287 0.222 0.000 1.087 487 K CB 1.035 33.646 32.500 0.186 0.000 1.390 487 K HN 0.570 nan 8.250 nan 0.000 0.453 488 V N 4.457 124.423 119.914 0.087 0.000 2.583 488 V HA 0.665 4.785 4.120 -0.000 0.000 0.287 488 V C -1.022 175.133 176.094 0.102 0.000 1.051 488 V CA 0.039 62.381 62.300 0.070 0.000 1.010 488 V CB 1.351 33.180 31.823 0.010 0.000 0.988 488 V HN 0.537 nan 8.190 nan 0.000 0.478 489 V N 6.077 126.081 119.914 0.150 0.000 2.876 489 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 489 V C -0.608 175.687 176.094 0.335 0.000 1.085 489 V CA -1.020 61.401 62.300 0.200 0.000 0.945 489 V CB 2.377 34.237 31.823 0.062 0.000 1.017 489 V HN 1.114 nan 8.190 nan 0.000 0.428 490 K N 5.378 125.971 120.400 0.321 0.000 2.201 490 K HA 0.556 4.876 4.320 -0.000 0.000 0.278 490 K C -0.889 175.749 176.600 0.064 0.000 1.027 490 K CA -0.098 56.262 56.287 0.121 0.000 0.909 490 K CB 0.819 33.382 32.500 0.105 0.000 1.062 490 K HN 0.613 nan 8.250 nan 0.000 0.465 491 I N 4.868 125.396 120.570 -0.071 0.000 2.353 491 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 491 I C 0.414 176.514 176.117 -0.028 0.000 0.992 491 I CA -0.350 60.961 61.300 0.019 0.000 1.268 491 I CB 1.142 39.145 38.000 0.006 0.000 1.387 491 I HN 0.742 nan 8.210 nan 0.000 0.478 492 E N 6.420 126.635 120.200 0.024 0.000 2.445 492 E HA 0.589 4.939 4.350 -0.000 0.000 0.273 492 E C -2.752 173.855 176.600 0.011 0.000 0.961 492 E CA -2.364 54.034 56.400 -0.004 0.000 0.807 492 E CB 0.465 30.159 29.700 -0.011 0.000 1.362 492 E HN 0.153 nan 8.360 nan 0.000 0.453 493 P HA -0.077 nan 4.420 nan 0.000 0.267 493 P C -0.557 176.750 177.300 0.011 0.000 1.175 493 P CA 0.471 63.573 63.100 0.004 0.000 0.763 493 P CB 0.283 31.980 31.700 -0.004 0.000 0.795 494 L N 1.431 122.666 121.223 0.021 0.000 2.452 494 L HA 0.437 4.777 4.340 -0.000 0.000 0.267 494 L C 1.285 178.165 176.870 0.016 0.000 1.188 494 L CA 0.097 54.954 54.840 0.029 0.000 0.821 494 L CB 0.182 42.267 42.059 0.044 0.000 1.102 494 L HN 0.435 nan 8.230 nan 0.000 0.470 495 G N 0.977 109.786 108.800 0.014 0.000 2.461 495 G HA2 0.569 4.529 3.960 -0.000 0.000 0.323 495 G HA3 0.569 4.529 3.960 -0.000 0.000 0.323 495 G C -0.606 174.313 174.900 0.032 0.000 1.229 495 G CA -0.532 44.572 45.100 0.007 0.000 0.941 495 G HN 0.501 nan 8.290 nan 0.000 0.477 496 V N 0.085 120.022 119.914 0.038 0.000 2.834 496 V HA 0.801 4.921 4.120 -0.000 0.000 0.301 496 V C 0.699 176.834 176.094 0.068 0.000 1.066 496 V CA -0.662 61.681 62.300 0.071 0.000 1.052 496 V CB 1.037 32.901 31.823 0.068 0.000 1.021 496 V HN 1.121 nan 8.190 nan 0.000 0.480 497 A N 3.879 126.762 122.820 0.106 0.000 2.306 497 A HA 0.867 5.187 4.320 -0.000 0.000 0.314 497 A C -1.669 175.962 177.584 0.079 0.000 1.164 497 A CA -1.309 50.772 52.037 0.074 0.000 0.822 497 A CB -0.197 18.841 19.000 0.063 0.000 1.130 497 A HN 0.937 nan 8.150 nan 0.000 0.496 498 P HA 0.536 nan 4.420 nan 0.000 0.297 498 P C -0.493 176.831 177.300 0.040 0.000 1.303 498 P CA -0.206 62.917 63.100 0.039 0.000 0.753 498 P CB 0.409 32.118 31.700 0.014 0.000 1.281 499 T N -2.763 111.809 114.554 0.031 0.000 2.881 499 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 499 T C -0.683 174.019 174.700 0.004 0.000 0.990 499 T CA -0.893 61.221 62.100 0.023 0.000 0.976 499 T CB 1.047 69.936 68.868 0.035 0.000 0.970 499 T HN 0.239 nan 8.240 nan 0.000 0.438 500 K N 1.197 121.591 120.400 -0.009 0.000 2.512 500 K HA 0.885 5.205 4.320 -0.000 0.000 0.263 500 K C -1.084 175.499 176.600 -0.028 0.000 0.966 500 K CA -1.066 55.211 56.287 -0.017 0.000 0.851 500 K CB 2.708 35.197 32.500 -0.018 0.000 1.395 500 K HN 0.904 nan 8.250 nan 0.000 0.440 501 A N 0.000 122.802 122.820 -0.031 0.000 2.254 501 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 501 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 501 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486