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 2rg0_1_D DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.134 176.300 -0.277 0.000 0.893 2 R CA 0.000 55.955 56.100 -0.242 0.000 0.921 2 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 3 A N 0.993 123.630 122.820 -0.304 0.000 2.362 3 A HA 0.602 4.738 4.320 -0.308 0.000 0.276 3 A C 0.857 178.439 177.584 -0.002 0.000 1.153 3 A CA 0.405 52.266 52.037 -0.293 0.000 0.813 3 A CB 0.435 19.253 19.000 -0.303 0.000 1.081 3 A HN 0.795 nan 8.150 nan 0.000 0.507 4 G N 0.846 109.743 108.800 0.162 0.000 2.518 4 G HA2 0.242 4.018 3.960 -0.308 0.000 0.284 4 G HA3 0.242 4.018 3.960 -0.308 0.000 0.284 4 G C 0.307 175.275 174.900 0.114 0.000 1.362 4 G CA 0.458 45.634 45.100 0.127 0.000 1.065 4 G HN 0.847 nan 8.290 nan 0.000 0.561 5 N N -2.092 116.671 118.700 0.105 0.000 1.900 5 N HA 0.034 4.590 4.740 -0.308 0.000 0.227 5 N C 1.389 176.955 175.510 0.094 0.000 1.411 5 N CA -0.158 52.943 53.050 0.085 0.000 0.780 5 N CB 0.912 39.431 38.487 0.053 0.000 1.082 5 N HN 0.412 nan 8.380 nan 0.000 0.505 6 E N 0.366 120.642 120.200 0.126 0.000 2.060 6 E HA 0.059 4.224 4.350 -0.308 0.000 0.189 6 E C 0.138 176.817 176.600 0.131 0.000 0.974 6 E CA 1.094 57.583 56.400 0.148 0.000 0.808 6 E CB -0.163 29.685 29.700 0.247 0.000 0.768 6 E HN 0.014 nan 8.360 nan 0.000 0.453 7 T N 3.826 118.469 114.554 0.149 0.000 2.797 7 T HA 0.420 4.586 4.350 -0.308 0.000 0.279 7 T C -2.603 172.132 174.700 0.060 0.000 0.991 7 T CA -1.563 60.597 62.100 0.101 0.000 0.979 7 T CB 2.014 70.953 68.868 0.118 0.000 0.943 7 T HN -0.117 nan 8.240 nan 0.000 0.444 8 P HA 0.354 nan 4.420 nan 0.000 0.280 8 P C -0.697 176.562 177.300 -0.069 0.000 1.244 8 P CA -0.497 62.593 63.100 -0.017 0.000 0.784 8 P CB 0.550 32.242 31.700 -0.013 0.000 0.913 9 E N 2.940 123.054 120.200 -0.143 0.000 2.115 9 E HA 0.174 4.340 4.350 -0.308 0.000 0.282 9 E C -0.787 175.641 176.600 -0.287 0.000 0.987 9 E CA -0.377 55.884 56.400 -0.232 0.000 0.797 9 E CB -0.057 29.399 29.700 -0.407 0.000 1.086 9 E HN 0.267 nan 8.360 nan 0.000 0.397 10 N N 4.863 123.482 118.700 -0.135 0.000 2.800 10 N HA 0.127 4.682 4.740 -0.308 0.000 0.240 10 N C -0.943 174.551 175.510 -0.028 0.000 1.096 10 N CA -0.519 52.465 53.050 -0.111 0.000 0.877 10 N CB 0.327 38.814 38.487 0.000 0.000 1.138 10 N HN 0.553 nan 8.380 nan 0.000 0.509 11 H N 1.110 120.190 119.070 0.017 0.000 3.157 11 H HA 0.030 4.402 4.556 -0.307 0.000 0.299 11 H C -1.977 173.242 175.328 -0.182 0.000 0.961 11 H CA -1.035 54.944 56.048 -0.115 0.000 1.428 11 H CB -0.202 29.508 29.762 -0.088 0.000 1.459 11 H HN 0.280 nan 8.280 nan 0.000 0.566 12 P HA -0.045 nan 4.420 nan 0.000 0.262 12 P C -2.436 174.782 177.300 -0.136 0.000 1.182 12 P CA -0.813 62.137 63.100 -0.249 0.000 0.761 12 P CB 0.231 31.643 31.700 -0.479 0.000 0.795 13 P HA 0.250 nan 4.420 nan 0.000 0.279 13 P C -1.066 176.211 177.300 -0.039 0.000 1.239 13 P CA -0.025 63.057 63.100 -0.031 0.000 0.789 13 P CB 0.527 32.222 31.700 -0.008 0.000 0.933 14 L N 2.787 124.009 121.223 -0.002 0.000 2.562 14 L HA 0.435 4.590 4.340 -0.308 0.000 0.266 14 L C -0.675 176.266 176.870 0.119 0.000 0.949 14 L CA -0.173 54.683 54.840 0.027 0.000 0.879 14 L CB 1.550 43.598 42.059 -0.019 0.000 1.278 14 L HN 0.419 nan 8.230 nan 0.000 0.404 15 T N 1.679 116.308 114.554 0.125 0.000 2.856 15 T HA 0.704 4.869 4.350 -0.308 0.000 0.292 15 T C -0.640 174.217 174.700 0.262 0.000 0.980 15 T CA -0.465 61.733 62.100 0.164 0.000 1.091 15 T CB 1.013 69.926 68.868 0.075 0.000 0.936 15 T HN 0.751 nan 8.240 nan 0.000 0.503 16 W N 3.215 124.548 121.300 0.056 0.000 3.256 16 W HA 0.500 4.976 4.660 -0.307 0.000 0.324 16 W C -1.664 174.917 176.519 0.102 0.000 1.196 16 W CA -1.203 56.198 57.345 0.093 0.000 1.206 16 W CB 1.156 30.692 29.460 0.128 0.000 1.385 16 W HN 0.894 nan 8.180 nan 0.000 0.522 17 Q N 2.990 122.667 119.800 -0.204 0.000 2.353 17 Q HA 0.669 4.825 4.340 -0.308 0.000 0.268 17 Q C -0.852 174.923 176.000 -0.375 0.000 1.045 17 Q CA -1.059 54.466 55.803 -0.463 0.000 0.811 17 Q CB 3.089 31.705 28.738 -0.202 0.000 1.305 17 Q HN 0.550 nan 8.270 nan 0.000 0.447 18 R N 0.621 120.812 120.500 -0.516 0.000 2.560 18 R HA 0.549 4.704 4.340 -0.308 0.000 0.270 18 R C -0.969 175.305 176.300 -0.043 0.000 1.074 18 R CA -0.016 56.017 56.100 -0.112 0.000 1.140 18 R CB 1.093 31.345 30.300 -0.079 0.000 1.073 18 R HN 0.749 nan 8.270 nan 0.000 0.527 19 c N 0.679 119.299 118.600 0.033 0.000 2.547 19 c HA 0.318 4.703 4.570 -0.308 0.000 0.313 19 c C 1.413 175.506 174.090 0.005 0.000 1.191 19 c CA -0.617 55.706 56.329 -0.009 0.000 1.474 19 c CB 1.867 44.359 42.510 -0.029 0.000 2.081 19 c HN 1.001 nan 8.230 nan 0.000 0.476 20 T N -1.088 113.463 114.554 -0.006 0.000 3.034 20 T HA 0.540 4.705 4.350 -0.308 0.000 0.248 20 T C 0.370 175.071 174.700 0.002 0.000 1.040 20 T CA 0.728 62.831 62.100 0.005 0.000 1.107 20 T CB 0.298 69.167 68.868 0.002 0.000 0.932 20 T HN 1.291 nan 8.240 nan 0.000 0.474 21 A N 1.438 124.254 122.820 -0.007 0.000 2.601 21 A HA 0.669 4.805 4.320 -0.308 0.000 0.291 21 A C -3.124 174.453 177.584 -0.012 0.000 1.075 21 A CA -1.669 50.365 52.037 -0.004 0.000 0.671 21 A CB 0.472 19.471 19.000 -0.001 0.000 1.277 21 A HN 0.015 nan 8.150 nan 0.000 0.417 22 P HA 0.228 nan 4.420 nan 0.000 0.250 22 P C 0.874 178.163 177.300 -0.018 0.000 1.198 22 P CA 2.077 65.172 63.100 -0.007 0.000 1.118 22 P CB -0.308 31.397 31.700 0.008 0.000 1.208 23 G N 2.783 111.563 108.800 -0.034 0.000 2.159 23 G HA2 -0.168 3.607 3.960 -0.308 0.000 0.170 23 G HA3 -0.168 3.607 3.960 -0.308 0.000 0.170 23 G C 0.065 174.943 174.900 -0.037 0.000 1.007 23 G CA -0.598 44.480 45.100 -0.036 0.000 0.672 23 G HN 0.490 nan 8.290 nan 0.000 0.507 24 N N 0.651 119.328 118.700 -0.039 0.000 2.886 24 N HA 0.444 4.999 4.740 -0.308 0.000 0.285 24 N C -0.608 174.873 175.510 -0.048 0.000 1.706 24 N CA 0.146 53.174 53.050 -0.036 0.000 0.904 24 N CB 0.595 39.068 38.487 -0.024 0.000 1.224 24 N HN 0.294 nan 8.380 nan 0.000 0.488 25 c N 1.199 119.762 118.600 -0.062 0.000 2.498 25 c HA 0.571 4.956 4.570 -0.308 0.000 0.316 25 c C -0.057 173.983 174.090 -0.083 0.000 1.209 25 c CA -0.961 55.320 56.329 -0.080 0.000 1.518 25 c CB 1.736 44.188 42.510 -0.098 0.000 2.147 25 c HN 0.476 nan 8.230 nan 0.000 0.483 26 Q N 0.372 120.109 119.800 -0.105 0.000 2.484 26 Q HA 0.410 4.566 4.340 -0.308 0.000 0.285 26 Q C -0.826 175.088 176.000 -0.144 0.000 1.097 26 Q CA -0.353 55.389 55.803 -0.102 0.000 0.802 26 Q CB 0.999 29.687 28.738 -0.083 0.000 1.444 26 Q HN 0.563 nan 8.270 nan 0.000 0.429 27 T N 1.151 115.637 114.554 -0.113 0.000 2.738 27 T HA 0.187 4.353 4.350 -0.308 0.000 0.277 27 T C -0.469 174.147 174.700 -0.140 0.000 0.981 27 T CA 0.348 62.385 62.100 -0.106 0.000 1.211 27 T CB -0.509 68.322 68.868 -0.062 0.000 0.932 27 T HN 0.329 nan 8.240 nan 0.000 0.522 28 V N 6.421 126.216 119.914 -0.198 0.000 2.385 28 V HA 0.239 4.175 4.120 -0.308 0.000 0.277 28 V C -0.045 176.014 176.094 -0.059 0.000 1.012 28 V CA -1.173 60.995 62.300 -0.220 0.000 0.832 28 V CB 0.977 32.450 31.823 -0.584 0.000 1.028 28 V HN 0.851 nan 8.190 nan 0.000 0.436 29 N N 3.741 122.450 118.700 0.014 0.000 2.448 29 N HA 0.591 5.146 4.740 -0.308 0.000 0.250 29 N C 0.315 175.892 175.510 0.111 0.000 1.136 29 N CA -0.086 53.001 53.050 0.063 0.000 0.953 29 N CB 1.515 40.021 38.487 0.032 0.000 1.251 29 N HN 0.736 nan 8.380 nan 0.000 0.502 30 A N 2.894 125.819 122.820 0.174 0.000 3.944 30 A HA 0.664 4.800 4.320 -0.308 0.000 0.151 30 A C -0.389 177.236 177.584 0.069 0.000 1.301 30 A CA -0.361 51.770 52.037 0.157 0.000 1.020 30 A CB 0.806 19.957 19.000 0.251 0.000 1.627 30 A HN 0.660 nan 8.150 nan 0.000 0.661 31 E N -1.498 118.712 120.200 0.017 0.000 2.396 31 E HA 0.491 4.657 4.350 -0.308 0.000 0.280 31 E C -1.419 175.112 176.600 -0.115 0.000 1.065 31 E CA -0.759 55.616 56.400 -0.043 0.000 0.831 31 E CB 1.210 30.899 29.700 -0.019 0.000 1.272 31 E HN 1.263 nan 8.360 nan 0.000 0.443 32 V N -1.370 118.442 119.914 -0.170 0.000 3.001 32 V HA 0.927 4.863 4.120 -0.308 0.000 0.314 32 V C -0.971 174.990 176.094 -0.221 0.000 1.099 32 V CA -0.581 61.592 62.300 -0.212 0.000 0.989 32 V CB 1.716 33.358 31.823 -0.301 0.000 1.040 32 V HN 0.704 nan 8.190 nan 0.000 0.434 33 V N 3.472 123.340 119.914 -0.077 0.000 3.114 33 V HA 0.666 4.601 4.120 -0.308 0.000 0.308 33 V C -0.890 175.355 176.094 0.250 0.000 1.168 33 V CA -0.729 61.639 62.300 0.114 0.000 1.015 33 V CB 2.134 34.056 31.823 0.165 0.000 1.050 33 V HN 1.142 nan 8.190 nan 0.000 0.433 34 I N 2.412 123.150 120.570 0.281 0.000 2.713 34 I HA 0.372 4.357 4.170 -0.308 0.000 0.300 34 I C 0.263 176.212 176.117 -0.281 0.000 1.009 34 I CA -0.170 60.939 61.300 -0.318 0.000 1.305 34 I CB 1.455 39.111 38.000 -0.573 0.000 1.430 34 I HN 0.997 nan 8.210 nan 0.000 0.546 35 D N 3.959 124.037 120.400 -0.536 0.000 2.423 35 D HA 0.101 4.556 4.640 -0.308 0.000 0.238 35 D C 0.920 177.424 176.300 0.340 0.000 1.142 35 D CA 0.435 54.471 54.000 0.059 0.000 0.884 35 D CB 1.410 42.325 40.800 0.192 0.000 1.199 35 D HN 0.581 nan 8.370 nan 0.000 0.438 36 A N 3.251 126.294 122.820 0.371 0.000 2.076 36 A HA -0.224 3.911 4.320 -0.308 0.000 0.220 36 A C 1.902 179.680 177.584 0.325 0.000 1.160 36 A CA 1.448 53.684 52.037 0.330 0.000 0.653 36 A CB -0.749 18.424 19.000 0.289 0.000 0.801 36 A HN 0.758 nan 8.150 nan 0.000 0.455 37 N N -0.682 118.223 118.700 0.342 0.000 2.205 37 N HA -0.105 4.450 4.740 -0.308 0.000 0.186 37 N C 0.168 175.716 175.510 0.063 0.000 1.015 37 N CA 0.893 53.988 53.050 0.076 0.000 0.862 37 N CB -0.106 38.248 38.487 -0.221 0.000 0.986 37 N HN 0.707 nan 8.380 nan 0.000 0.429 38 W N 1.640 122.985 121.300 0.076 0.000 2.360 38 W HA 0.472 4.946 4.660 -0.310 0.000 0.344 38 W C 0.013 176.607 176.519 0.125 0.000 1.025 38 W CA -0.757 56.667 57.345 0.133 0.000 1.480 38 W CB 0.048 29.570 29.460 0.103 0.000 1.350 38 W HN -0.088 nan 8.180 nan 0.000 0.382 39 R N 1.151 121.877 120.500 0.378 0.000 2.833 39 R HA 0.032 4.188 4.340 -0.308 0.000 0.259 39 R C -1.738 174.775 176.300 0.355 0.000 1.047 39 R CA -0.811 55.486 56.100 0.329 0.000 0.916 39 R CB 1.342 31.805 30.300 0.271 0.000 1.259 39 R HN 0.286 nan 8.270 nan 0.000 0.482 40 W N 6.246 127.629 121.300 0.139 0.000 2.085 40 W HA 0.297 4.772 4.660 -0.308 0.000 0.392 40 W C -0.958 175.641 176.519 0.135 0.000 0.862 40 W CA -0.701 56.700 57.345 0.094 0.000 1.542 40 W CB 0.094 29.572 29.460 0.030 0.000 1.672 40 W HN 0.326 nan 8.180 nan 0.000 0.309 41 L N 6.580 127.860 121.223 0.094 0.000 2.416 41 L HA 0.204 4.359 4.340 -0.308 0.000 0.272 41 L C 0.104 176.952 176.870 -0.037 0.000 1.161 41 L CA 0.539 55.388 54.840 0.016 0.000 0.845 41 L CB 0.370 42.462 42.059 0.056 0.000 1.119 41 L HN 0.719 nan 8.230 nan 0.000 0.464 42 H N 0.789 119.701 119.070 -0.263 0.000 2.919 42 H HA 0.180 4.551 4.556 -0.308 0.000 0.270 42 H C -0.997 174.223 175.328 -0.180 0.000 1.412 42 H CA -0.960 54.944 56.048 -0.239 0.000 1.261 42 H CB 0.412 29.900 29.762 -0.457 0.000 1.850 42 H HN 0.474 nan 8.280 nan 0.000 0.478 43 D N -0.620 119.564 120.400 -0.360 0.000 2.126 43 D HA -0.097 4.358 4.640 -0.308 0.000 0.240 43 D C 0.910 176.865 176.300 -0.575 0.000 1.316 43 D CA 1.030 54.828 54.000 -0.337 0.000 0.945 43 D CB 0.410 41.147 40.800 -0.105 0.000 1.301 43 D HN 0.811 nan 8.370 nan 0.000 0.537 44 D N -1.340 118.899 120.400 -0.269 0.000 2.338 44 D HA -0.061 4.394 4.640 -0.308 0.000 0.208 44 D C 0.654 176.930 176.300 -0.040 0.000 0.997 44 D CA 0.409 54.298 54.000 -0.185 0.000 0.880 44 D CB -0.739 39.992 40.800 -0.115 0.000 0.980 44 D HN 0.300 nan 8.370 nan 0.000 0.509 45 N N -0.011 118.680 118.700 -0.015 0.000 2.383 45 N HA 0.112 4.667 4.740 -0.308 0.000 0.192 45 N C 0.275 175.836 175.510 0.085 0.000 1.141 45 N CA 0.086 53.156 53.050 0.034 0.000 0.851 45 N CB 0.223 38.722 38.487 0.020 0.000 0.976 45 N HN -0.111 nan 8.380 nan 0.000 0.465 46 M N -1.308 118.385 119.600 0.154 0.000 3.046 46 M HA -0.190 4.105 4.480 -0.308 0.000 0.221 46 M C 0.029 176.457 176.300 0.213 0.000 0.559 46 M CA 0.543 55.998 55.300 0.258 0.000 0.844 46 M CB -2.007 30.694 32.600 0.169 0.000 3.005 46 M HN 0.352 nan 8.290 nan 0.000 0.304 47 Q N 2.419 122.301 119.800 0.136 0.000 2.263 47 Q HA 0.348 4.503 4.340 -0.308 0.000 0.270 47 Q C -0.000 176.083 176.000 0.138 0.000 1.104 47 Q CA 0.382 56.254 55.803 0.115 0.000 0.909 47 Q CB 0.380 29.163 28.738 0.076 0.000 1.214 47 Q HN 0.284 nan 8.270 nan 0.000 0.400 48 N N 3.264 122.061 118.700 0.162 0.000 2.294 48 N HA -0.112 4.443 4.740 -0.308 0.000 0.263 48 N C 0.109 175.700 175.510 0.136 0.000 1.281 48 N CA 0.092 53.243 53.050 0.170 0.000 0.846 48 N CB 0.387 38.986 38.487 0.187 0.000 1.061 48 N HN 0.715 nan 8.380 nan 0.000 0.478 49 c N 2.187 120.871 118.600 0.139 0.000 2.476 49 c HA -0.038 4.348 4.570 -0.308 0.000 0.278 49 c C 1.393 175.593 174.090 0.184 0.000 1.274 49 c CA 0.432 56.878 56.329 0.195 0.000 1.713 49 c CB -0.970 41.693 42.510 0.254 0.000 2.039 49 c HN 0.699 nan 8.230 nan 0.000 0.484 50 Y N 0.707 120.907 120.300 -0.167 0.000 2.698 50 Y HA 0.558 4.924 4.550 -0.308 0.000 0.349 50 Y C -0.220 175.579 175.900 -0.168 0.000 1.242 50 Y CA -0.374 57.492 58.100 -0.390 0.000 1.341 50 Y CB 0.284 38.314 38.460 -0.716 0.000 1.558 50 Y HN 0.292 nan 8.280 nan 0.000 0.649 51 D N -1.576 118.462 120.400 -0.603 0.000 7.086 51 D HA 0.347 4.803 4.640 -0.308 0.000 0.287 51 D C -0.396 175.465 176.300 -0.733 0.000 1.889 51 D CA 0.931 54.641 54.000 -0.483 0.000 1.913 51 D CB -0.705 39.984 40.800 -0.186 0.000 2.935 51 D HN 1.006 nan 8.370 nan 0.000 0.715 52 G N 1.650 110.184 108.800 -0.444 0.000 2.668 52 G HA2 -0.254 3.521 3.960 -0.308 0.000 0.266 52 G HA3 -0.254 3.521 3.960 -0.308 0.000 0.266 52 G C 0.462 175.098 174.900 -0.441 0.000 1.328 52 G CA 0.556 45.460 45.100 -0.328 0.000 0.911 52 G HN 1.187 nan 8.290 nan 0.000 0.567 53 N N 0.344 118.964 118.700 -0.132 0.000 2.346 53 N HA 0.234 4.789 4.740 -0.308 0.000 0.225 53 N C 0.355 176.049 175.510 0.308 0.000 1.144 53 N CA 0.563 53.708 53.050 0.158 0.000 0.837 53 N CB 0.448 39.074 38.487 0.232 0.000 1.069 53 N HN 0.836 nan 8.380 nan 0.000 0.487 54 Q N -0.650 119.068 119.800 -0.136 0.000 2.359 54 Q HA 0.378 4.533 4.340 -0.308 0.000 0.274 54 Q C -1.188 174.727 176.000 -0.142 0.000 1.074 54 Q CA -0.869 54.951 55.803 0.029 0.000 0.810 54 Q CB 1.364 30.144 28.738 0.069 0.000 1.342 54 Q HN 0.195 nan 8.270 nan 0.000 0.427 55 W N 1.611 122.902 121.300 -0.014 0.000 2.184 55 W HA 0.320 4.794 4.660 -0.309 0.000 0.338 55 W C 0.878 177.396 176.519 -0.002 0.000 1.257 55 W CA -0.031 57.341 57.345 0.046 0.000 1.243 55 W CB 0.863 30.281 29.460 -0.070 0.000 1.122 55 W HN 0.554 nan 8.180 nan 0.000 0.585 56 T N -0.751 113.964 114.554 0.267 0.000 2.912 56 T HA 0.288 4.453 4.350 -0.308 0.000 0.280 56 T C 0.093 174.884 174.700 0.152 0.000 0.989 56 T CA -1.002 61.191 62.100 0.155 0.000 0.995 56 T CB 0.754 69.688 68.868 0.111 0.000 1.077 56 T HN 0.291 nan 8.240 nan 0.000 0.531 57 N N 0.844 119.601 118.700 0.095 0.000 3.259 57 N HA 0.448 5.003 4.740 -0.308 0.000 0.308 57 N C 0.512 176.062 175.510 0.067 0.000 1.334 57 N CA -0.159 52.932 53.050 0.070 0.000 1.202 57 N CB 0.110 38.624 38.487 0.046 0.000 1.485 57 N HN 0.753 nan 8.380 nan 0.000 0.549 58 A N -1.440 121.436 122.820 0.093 0.000 2.431 58 A HA 0.310 4.446 4.320 -0.308 0.000 0.239 58 A C 0.466 178.095 177.584 0.076 0.000 1.230 58 A CA -0.052 52.035 52.037 0.082 0.000 0.928 58 A CB 0.341 19.402 19.000 0.102 0.000 1.006 58 A HN 0.439 nan 8.150 nan 0.000 0.520 59 c N -3.747 114.897 118.600 0.074 0.000 3.236 59 c HA 0.774 5.159 4.570 -0.308 0.000 0.312 59 c C 1.364 175.444 174.090 -0.017 0.000 1.374 59 c CA 0.350 56.701 56.329 0.035 0.000 1.455 59 c CB 1.849 44.389 42.510 0.050 0.000 1.834 59 c HN 0.327 nan 8.230 nan 0.000 0.460 60 S N -1.139 114.525 115.700 -0.061 0.000 2.490 60 S HA 0.266 4.552 4.470 -0.308 0.000 0.280 60 S C -0.173 174.360 174.600 -0.113 0.000 1.048 60 S CA 0.585 58.742 58.200 -0.073 0.000 1.263 60 S CB 0.408 63.585 63.200 -0.039 0.000 1.053 60 S HN 0.964 nan 8.310 nan 0.000 0.538 61 T N -0.286 114.195 114.554 -0.121 0.000 2.923 61 T HA 0.725 4.891 4.350 -0.308 0.000 0.311 61 T C 1.006 175.610 174.700 -0.160 0.000 1.183 61 T CA -0.117 61.900 62.100 -0.138 0.000 1.020 61 T CB 1.331 70.150 68.868 -0.082 0.000 1.165 61 T HN 0.117 nan 8.240 nan 0.000 0.482 62 A N 2.127 124.826 122.820 -0.202 0.000 1.954 62 A HA -0.192 3.943 4.320 -0.308 0.000 0.222 62 A C 2.149 179.681 177.584 -0.085 0.000 1.199 62 A CA 2.940 54.845 52.037 -0.220 0.000 0.657 62 A CB -1.868 17.056 19.000 -0.127 0.000 0.823 62 A HN 0.963 nan 8.150 nan 0.000 0.463 63 T N 0.760 115.303 114.554 -0.019 0.000 2.496 63 T HA -0.208 3.957 4.350 -0.308 0.000 0.254 63 T C 1.794 176.531 174.700 0.062 0.000 1.161 63 T CA 1.489 63.611 62.100 0.037 0.000 1.231 63 T CB -0.779 68.101 68.868 0.021 0.000 0.866 63 T HN 0.825 nan 8.240 nan 0.000 0.396 64 D N 1.373 121.788 120.400 0.025 0.000 2.191 64 D HA -0.227 4.228 4.640 -0.308 0.000 0.195 64 D C 2.230 178.570 176.300 0.066 0.000 1.003 64 D CA 1.581 55.597 54.000 0.027 0.000 0.867 64 D CB -1.071 39.729 40.800 0.000 0.000 0.926 64 D HN 0.417 nan 8.370 nan 0.000 0.450 65 c N 0.976 119.631 118.600 0.091 0.000 2.392 65 c HA -0.118 4.267 4.570 -0.308 0.000 0.276 65 c C 3.185 177.512 174.090 0.396 0.000 1.212 65 c CA 1.532 57.998 56.329 0.229 0.000 1.791 65 c CB -1.311 41.258 42.510 0.099 0.000 2.063 65 c HN 0.614 nan 8.230 nan 0.000 0.481 66 A N -0.355 122.673 122.820 0.346 0.000 1.855 66 A HA -0.049 4.086 4.320 -0.308 0.000 0.213 66 A C 1.609 179.174 177.584 -0.032 0.000 1.195 66 A CA 0.793 52.854 52.037 0.041 0.000 0.610 66 A CB -0.389 18.649 19.000 0.065 0.000 0.837 66 A HN 0.693 nan 8.150 nan 0.000 0.444 67 E N -0.606 119.600 120.200 0.009 0.000 2.422 67 E HA 0.155 4.320 4.350 -0.308 0.000 0.267 67 E C 0.248 176.837 176.600 -0.019 0.000 1.466 67 E CA 0.073 56.460 56.400 -0.021 0.000 1.767 67 E CB 0.185 29.879 29.700 -0.011 0.000 1.471 67 E HN 0.573 nan 8.360 nan 0.000 0.446 68 K N -0.715 119.673 120.400 -0.021 0.000 3.003 68 K HA 0.132 4.267 4.320 -0.308 0.000 0.213 68 K C -0.271 176.288 176.600 -0.067 0.000 1.785 68 K CA 0.130 56.403 56.287 -0.023 0.000 1.275 68 K CB 0.644 33.161 32.500 0.028 0.000 2.112 68 K HN 0.104 nan 8.250 nan 0.000 0.542 69 c N 3.597 122.176 118.600 -0.035 0.000 2.319 69 c HA 0.626 5.011 4.570 -0.308 0.000 0.335 69 c C -0.229 173.765 174.090 -0.160 0.000 1.274 69 c CA -0.856 55.435 56.329 -0.064 0.000 1.806 69 c CB 0.128 42.706 42.510 0.113 0.000 2.329 69 c HN 0.459 nan 8.230 nan 0.000 0.524 70 M N 4.290 123.777 119.600 -0.189 0.000 2.253 70 M HA 0.613 4.909 4.480 -0.308 0.000 0.314 70 M C -0.327 175.922 176.300 -0.086 0.000 1.019 70 M CA -0.367 54.829 55.300 -0.174 0.000 0.932 70 M CB 0.709 33.201 32.600 -0.180 0.000 1.606 70 M HN 0.542 nan 8.290 nan 0.000 0.430 71 I N -0.548 119.995 120.570 -0.044 0.000 3.184 71 I HA 0.388 4.373 4.170 -0.308 0.000 0.216 71 I C 0.345 176.579 176.117 0.194 0.000 1.293 71 I CA -0.491 60.869 61.300 0.101 0.000 0.817 71 I CB 0.118 38.230 38.000 0.186 0.000 1.690 71 I HN 0.569 nan 8.210 nan 0.000 0.944 72 E N 0.096 120.465 120.200 0.281 0.000 2.393 72 E HA 0.423 4.589 4.350 -0.308 0.000 0.273 72 E C -0.745 175.971 176.600 0.193 0.000 0.918 72 E CA -0.659 55.908 56.400 0.277 0.000 0.773 72 E CB 1.965 31.867 29.700 0.337 0.000 1.275 72 E HN 0.763 nan 8.360 nan 0.000 0.451 73 G N 0.410 109.280 108.800 0.116 0.000 2.380 73 G HA2 0.299 4.074 3.960 -0.308 0.000 0.242 73 G HA3 0.299 4.074 3.960 -0.308 0.000 0.242 73 G C 0.856 175.736 174.900 -0.033 0.000 1.298 73 G CA 0.450 45.523 45.100 -0.044 0.000 0.878 73 G HN 0.451 nan 8.290 nan 0.000 0.542 74 A N 2.026 124.747 122.820 -0.165 0.000 1.933 74 A HA 0.404 4.540 4.320 -0.308 0.000 0.218 74 A C 2.060 179.536 177.584 -0.180 0.000 1.175 74 A CA 2.020 53.883 52.037 -0.290 0.000 0.628 74 A CB -0.929 17.526 19.000 -0.908 0.000 0.814 74 A HN 2.566 nan 8.150 nan 0.000 0.444 75 G N -0.681 108.018 108.800 -0.168 0.000 2.498 75 G HA2 -0.238 3.538 3.960 -0.308 0.000 0.245 75 G HA3 -0.238 3.538 3.960 -0.308 0.000 0.245 75 G C -0.311 174.539 174.900 -0.082 0.000 1.204 75 G CA 0.155 45.207 45.100 -0.080 0.000 0.933 75 G HN 0.591 nan 8.290 nan 0.000 0.574 76 D N 0.718 121.106 120.400 -0.019 0.000 2.342 76 D HA 0.298 4.753 4.640 -0.308 0.000 0.260 76 D C 1.284 177.638 176.300 0.089 0.000 1.278 76 D CA -0.007 54.019 54.000 0.044 0.000 0.910 76 D CB 0.176 40.995 40.800 0.031 0.000 1.079 76 D HN 0.357 nan 8.370 nan 0.000 0.496 77 Y N 2.672 123.041 120.300 0.116 0.000 2.089 77 Y HA -0.151 4.214 4.550 -0.308 0.000 0.282 77 Y C 2.242 178.252 175.900 0.184 0.000 1.139 77 Y CA 0.838 59.046 58.100 0.179 0.000 1.123 77 Y CB -0.051 38.424 38.460 0.026 0.000 0.980 77 Y HN 0.449 nan 8.280 nan 0.000 0.493 78 L N -0.109 121.265 121.223 0.252 0.000 2.700 78 L HA -0.085 4.070 4.340 -0.308 0.000 0.240 78 L C 1.544 178.473 176.870 0.097 0.000 1.162 78 L CA 0.879 55.812 54.840 0.154 0.000 0.874 78 L CB -0.642 41.480 42.059 0.107 0.000 1.001 78 L HN 0.401 nan 8.230 nan 0.000 0.447 79 G N -2.000 106.836 108.800 0.059 0.000 2.732 79 G HA2 -0.072 3.703 3.960 -0.308 0.000 0.206 79 G HA3 -0.072 3.703 3.960 -0.308 0.000 0.206 79 G C 1.140 175.910 174.900 -0.216 0.000 1.253 79 G CA 0.432 45.523 45.100 -0.015 0.000 0.796 79 G HN 0.158 nan 8.290 nan 0.000 0.616 80 T N 0.298 114.600 114.554 -0.419 0.000 3.113 80 T HA 0.159 4.324 4.350 -0.308 0.000 0.256 80 T C 1.050 174.890 174.700 -1.435 0.000 1.131 80 T CA 0.729 62.105 62.100 -1.206 0.000 1.074 80 T CB -0.078 68.167 68.868 -1.039 0.000 0.944 80 T HN 0.351 nan 8.240 nan 0.000 0.516 81 Y N -0.776 119.357 120.300 -0.278 0.000 2.437 81 Y HA 0.423 4.788 4.550 -0.308 0.000 0.266 81 Y C 1.800 177.763 175.900 0.106 0.000 1.077 81 Y CA -0.309 57.768 58.100 -0.039 0.000 1.235 81 Y CB 0.570 39.060 38.460 0.049 0.000 1.303 81 Y HN 0.163 nan 8.280 nan 0.000 0.536 82 G N 0.872 109.807 108.800 0.225 0.000 2.141 82 G HA2 -0.144 3.631 3.960 -0.308 0.000 0.242 82 G HA3 -0.144 3.631 3.960 -0.308 0.000 0.242 82 G C 0.161 175.205 174.900 0.239 0.000 0.982 82 G CA -0.000 45.230 45.100 0.218 0.000 0.662 82 G HN 0.622 nan 8.290 nan 0.000 0.527 83 A N -0.081 122.910 122.820 0.285 0.000 2.301 83 A HA 0.901 5.037 4.320 -0.308 0.000 0.298 83 A C 0.470 178.087 177.584 0.056 0.000 1.185 83 A CA 0.690 52.848 52.037 0.202 0.000 0.830 83 A CB 1.175 20.366 19.000 0.319 0.000 1.112 83 A HN 2.016 nan 8.150 nan 0.000 0.508 84 S N 1.494 117.172 115.700 -0.037 0.000 2.533 84 S HA 0.707 4.992 4.470 -0.308 0.000 0.271 84 S C -0.750 173.800 174.600 -0.083 0.000 1.143 84 S CA -0.067 58.108 58.200 -0.042 0.000 0.891 84 S CB 1.853 65.063 63.200 0.017 0.000 1.105 84 S HN 1.250 nan 8.310 nan 0.000 0.468 85 T N 1.241 115.744 114.554 -0.085 0.000 2.893 85 T HA 0.754 4.920 4.350 -0.308 0.000 0.291 85 T C -1.338 173.345 174.700 -0.030 0.000 1.028 85 T CA -0.366 61.693 62.100 -0.070 0.000 0.995 85 T CB 1.652 70.452 68.868 -0.113 0.000 1.051 85 T HN 1.058 nan 8.240 nan 0.000 0.470 86 S N 2.717 118.412 115.700 -0.009 0.000 2.736 86 S HA 0.585 4.870 4.470 -0.308 0.000 0.285 86 S C 1.093 175.700 174.600 0.012 0.000 1.163 86 S CA 0.548 58.750 58.200 0.002 0.000 1.025 86 S CB 0.346 63.550 63.200 0.007 0.000 1.030 86 S HN 1.533 nan 8.310 nan 0.000 0.486 87 G N 5.205 114.012 108.800 0.011 0.000 3.133 87 G HA2 -0.400 3.376 3.960 -0.308 0.000 0.357 87 G HA3 -0.400 3.376 3.960 -0.308 0.000 0.357 87 G C 0.582 175.501 174.900 0.032 0.000 1.229 87 G CA 1.344 46.456 45.100 0.019 0.000 1.018 87 G HN 1.054 nan 8.290 nan 0.000 0.635 88 D N 1.436 121.862 120.400 0.043 0.000 2.402 88 D HA 0.578 5.033 4.640 -0.308 0.000 0.216 88 D C 0.547 176.894 176.300 0.079 0.000 1.128 88 D CA 0.964 55.005 54.000 0.068 0.000 0.833 88 D CB -0.001 40.843 40.800 0.072 0.000 0.971 88 D HN 1.133 nan 8.370 nan 0.000 0.503 89 A N 0.778 123.632 122.820 0.057 0.000 2.353 89 A HA 0.533 4.668 4.320 -0.308 0.000 0.299 89 A C -1.107 176.503 177.584 0.045 0.000 1.089 89 A CA -0.818 51.260 52.037 0.068 0.000 0.736 89 A CB 1.240 20.272 19.000 0.054 0.000 1.195 89 A HN 0.200 nan 8.150 nan 0.000 0.447 90 L N 2.631 123.896 121.223 0.070 0.000 2.349 90 L HA 0.618 4.773 4.340 -0.308 0.000 0.275 90 L C 0.202 177.139 176.870 0.111 0.000 1.115 90 L CA 0.953 55.820 54.840 0.045 0.000 0.820 90 L CB 0.955 43.031 42.059 0.029 0.000 1.135 90 L HN 0.715 nan 8.230 nan 0.000 0.445 91 T N 5.711 120.301 114.554 0.060 0.000 2.940 91 T HA 0.685 4.851 4.350 -0.308 0.000 0.288 91 T C -0.584 174.196 174.700 0.134 0.000 1.033 91 T CA -0.655 61.490 62.100 0.075 0.000 1.033 91 T CB 1.431 70.324 68.868 0.042 0.000 1.079 91 T HN 0.452 nan 8.240 nan 0.000 0.496 92 L N 1.751 123.074 121.223 0.167 0.000 2.436 92 L HA 0.584 4.739 4.340 -0.308 0.000 0.268 92 L C -0.745 176.257 176.870 0.220 0.000 0.974 92 L CA -1.026 53.968 54.840 0.258 0.000 0.826 92 L CB 2.360 44.649 42.059 0.382 0.000 1.291 92 L HN 0.447 nan 8.230 nan 0.000 0.406 93 K N 1.237 121.789 120.400 0.254 0.000 2.292 93 K HA 0.358 4.493 4.320 -0.308 0.000 0.257 93 K C 0.206 177.015 176.600 0.347 0.000 0.940 93 K CA -0.560 55.879 56.287 0.252 0.000 0.811 93 K CB 1.824 34.445 32.500 0.202 0.000 1.120 93 K HN 0.251 nan 8.250 nan 0.000 0.428 94 F N 2.566 122.617 119.950 0.169 0.000 2.014 94 F HA -0.115 4.229 4.527 -0.306 0.000 0.299 94 F C 0.419 176.339 175.800 0.200 0.000 1.224 94 F CA 1.170 59.281 58.000 0.186 0.000 1.200 94 F CB -0.102 38.993 39.000 0.158 0.000 0.948 94 F HN 0.205 nan 8.300 nan 0.000 0.520 95 V N 0.739 120.660 119.914 0.011 0.000 2.583 95 V HA 0.308 4.244 4.120 -0.308 0.000 0.287 95 V C 0.055 176.188 176.094 0.065 0.000 1.051 95 V CA 0.247 62.482 62.300 -0.108 0.000 1.010 95 V CB 0.831 32.545 31.823 -0.181 0.000 0.988 95 V HN 0.557 nan 8.190 nan 0.000 0.478 96 T N 1.653 116.269 114.554 0.102 0.000 2.963 96 T HA 0.426 4.592 4.350 -0.308 0.000 0.328 96 T C -0.443 174.350 174.700 0.155 0.000 1.048 96 T CA -0.804 61.412 62.100 0.193 0.000 1.033 96 T CB 0.609 69.648 68.868 0.285 0.000 1.010 96 T HN 0.518 nan 8.240 nan 0.000 0.469 97 K N 4.345 124.765 120.400 0.034 0.000 3.000 97 K HA 0.196 4.331 4.320 -0.308 0.000 0.239 97 K C 1.057 177.563 176.600 -0.157 0.000 1.269 97 K CA -0.753 55.443 56.287 -0.151 0.000 1.220 97 K CB -0.271 32.164 32.500 -0.107 0.000 1.645 97 K HN 0.752 nan 8.250 nan 0.000 0.423 98 H N -0.621 118.424 119.070 -0.041 0.000 2.861 98 H HA -0.092 4.279 4.556 -0.308 0.000 0.391 98 H C 0.637 175.921 175.328 -0.073 0.000 1.601 98 H CA 0.327 56.349 56.048 -0.043 0.000 1.467 98 H CB 0.591 30.325 29.762 -0.047 0.000 1.500 98 H HN 0.326 nan 8.280 nan 0.000 0.594 99 E N -0.244 119.976 120.200 0.033 0.000 2.409 99 E HA -0.106 4.060 4.350 -0.308 0.000 0.198 99 E C -0.476 175.854 176.600 -0.450 0.000 1.024 99 E CA 0.586 56.876 56.400 -0.185 0.000 0.861 99 E CB 0.123 29.749 29.700 -0.123 0.000 0.788 99 E HN 0.462 nan 8.360 nan 0.000 0.521 100 Y N -0.543 119.720 120.300 -0.061 0.000 2.535 100 Y HA 0.387 4.752 4.550 -0.308 0.000 0.341 100 Y C 0.410 176.216 175.900 -0.158 0.000 1.041 100 Y CA 0.020 58.065 58.100 -0.092 0.000 1.307 100 Y CB 1.616 40.035 38.460 -0.068 0.000 1.095 100 Y HN 0.088 nan 8.280 nan 0.000 0.534 101 G N 0.890 109.571 108.800 -0.197 0.000 2.549 101 G HA2 -0.005 3.770 3.960 -0.308 0.000 0.404 101 G HA3 -0.005 3.770 3.960 -0.308 0.000 0.404 101 G C -0.983 173.598 174.900 -0.531 0.000 1.292 101 G CA -0.838 44.110 45.100 -0.253 0.000 0.935 101 G HN 0.360 nan 8.290 nan 0.000 0.512 102 T N 0.435 114.812 114.554 -0.295 0.000 2.841 102 T HA 0.606 4.771 4.350 -0.308 0.000 0.285 102 T C -0.259 174.453 174.700 0.019 0.000 0.991 102 T CA -0.422 61.552 62.100 -0.209 0.000 0.966 102 T CB 1.659 70.457 68.868 -0.117 0.000 0.962 102 T HN 0.857 nan 8.240 nan 0.000 0.438 103 N N 2.257 121.065 118.700 0.180 0.000 2.399 103 N HA 0.554 5.110 4.740 -0.308 0.000 0.280 103 N C -1.021 174.616 175.510 0.212 0.000 1.008 103 N CA -0.579 52.643 53.050 0.286 0.000 0.894 103 N CB 1.097 39.832 38.487 0.414 0.000 1.273 103 N HN 0.358 nan 8.380 nan 0.000 0.486 104 V N 2.105 122.132 119.914 0.188 0.000 2.547 104 V HA 0.827 4.762 4.120 -0.308 0.000 0.299 104 V C 1.517 177.835 176.094 0.373 0.000 1.040 104 V CA -0.216 62.144 62.300 0.101 0.000 0.913 104 V CB 0.508 32.265 31.823 -0.110 0.000 0.992 104 V HN 0.956 nan 8.190 nan 0.000 0.449 105 G N 3.718 112.805 108.800 0.478 0.000 2.574 105 G HA2 0.071 3.846 3.960 -0.308 0.000 0.295 105 G HA3 0.071 3.846 3.960 -0.308 0.000 0.295 105 G C 0.118 175.306 174.900 0.479 0.000 1.300 105 G CA 0.898 46.352 45.100 0.590 0.000 0.944 105 G HN 2.523 nan 8.290 nan 0.000 0.551 106 S N -2.857 113.091 115.700 0.413 0.000 2.684 106 S HA 0.555 4.840 4.470 -0.308 0.000 0.268 106 S C -1.032 173.391 174.600 -0.294 0.000 0.982 106 S CA 0.331 58.486 58.200 -0.075 0.000 0.949 106 S CB 1.442 64.299 63.200 -0.572 0.000 1.213 106 S HN 1.668 nan 8.310 nan 0.000 0.468 107 R N 0.292 120.111 120.500 -1.135 0.000 2.510 107 R HA 0.697 4.853 4.340 -0.308 0.000 0.294 107 R C -1.958 173.467 176.300 -1.459 0.000 1.056 107 R CA -0.516 55.045 56.100 -0.899 0.000 0.918 107 R CB 0.814 30.816 30.300 -0.496 0.000 1.187 107 R HN 0.581 nan 8.270 nan 0.000 0.437 108 F N 2.988 122.481 119.950 -0.763 0.000 2.523 108 F HA 0.553 4.895 4.527 -0.308 0.000 0.329 108 F C -0.629 174.664 175.800 -0.845 0.000 1.061 108 F CA -0.807 56.707 58.000 -0.810 0.000 0.967 108 F CB 1.431 40.150 39.000 -0.470 0.000 1.218 108 F HN 0.309 nan 8.300 nan 0.000 0.480 109 Y N 1.430 121.692 120.300 -0.063 0.000 2.442 109 Y HA 0.469 4.834 4.550 -0.309 0.000 0.344 109 Y C -0.528 175.321 175.900 -0.086 0.000 0.976 109 Y CA -1.538 56.470 58.100 -0.154 0.000 1.040 109 Y CB 0.844 39.175 38.460 -0.216 0.000 1.228 109 Y HN 0.289 nan 8.280 nan 0.000 0.451 110 L N 3.877 125.107 121.223 0.012 0.000 2.483 110 L HA 0.201 4.356 4.340 -0.308 0.000 0.276 110 L C -0.271 176.613 176.870 0.023 0.000 1.213 110 L CA 0.332 55.138 54.840 -0.057 0.000 0.843 110 L CB -0.021 41.944 42.059 -0.158 0.000 1.107 110 L HN 0.663 nan 8.230 nan 0.000 0.487 111 M N 3.168 122.735 119.600 -0.055 0.000 2.811 111 M HA 0.318 4.613 4.480 -0.308 0.000 0.303 111 M C -0.428 175.829 176.300 -0.072 0.000 1.227 111 M CA -0.718 54.539 55.300 -0.072 0.000 0.874 111 M CB 1.519 34.013 32.600 -0.177 0.000 1.681 111 M HN 0.660 nan 8.290 nan 0.000 0.500 112 N N 0.421 119.077 118.700 -0.073 0.000 2.751 112 N HA 0.397 4.952 4.740 -0.308 0.000 0.238 112 N C -0.837 174.652 175.510 -0.034 0.000 1.351 112 N CA 0.330 53.363 53.050 -0.029 0.000 0.751 112 N CB 0.727 39.187 38.487 -0.045 0.000 1.342 112 N HN 0.997 nan 8.380 nan 0.000 0.540 113 G N 3.582 112.374 108.800 -0.012 0.000 3.379 113 G HA2 -0.169 3.607 3.960 -0.308 0.000 0.653 113 G HA3 -0.169 3.607 3.960 -0.308 0.000 0.653 113 G C -1.489 173.390 174.900 -0.035 0.000 0.872 113 G CA -0.508 44.587 45.100 -0.008 0.000 0.754 113 G HN 0.459 nan 8.290 nan 0.000 0.467 114 P HA -0.162 nan 4.420 nan 0.000 0.221 114 P C 0.999 178.295 177.300 -0.007 0.000 1.145 114 P CA 1.872 64.995 63.100 0.039 0.000 0.812 114 P CB 0.160 31.938 31.700 0.131 0.000 0.755 115 D N -2.025 118.344 120.400 -0.052 0.000 2.369 115 D HA 0.113 4.568 4.640 -0.308 0.000 0.211 115 D C 0.311 176.493 176.300 -0.197 0.000 1.077 115 D CA 0.647 54.597 54.000 -0.083 0.000 0.842 115 D CB 0.306 41.076 40.800 -0.050 0.000 0.947 115 D HN 0.221 nan 8.370 nan 0.000 0.509 116 K N -0.456 119.795 120.400 -0.248 0.000 2.527 116 K HA 0.337 4.472 4.320 -0.308 0.000 0.260 116 K C -1.247 175.152 176.600 -0.334 0.000 0.937 116 K CA -0.754 55.326 56.287 -0.345 0.000 0.826 116 K CB 1.621 34.017 32.500 -0.174 0.000 1.359 116 K HN -0.192 nan 8.250 nan 0.000 0.434 117 Y N 0.521 120.789 120.300 -0.054 0.000 2.326 117 Y HA 0.204 4.571 4.550 -0.306 0.000 0.333 117 Y C 0.683 176.521 175.900 -0.103 0.000 1.240 117 Y CA -0.777 57.284 58.100 -0.065 0.000 1.365 117 Y CB 0.501 38.943 38.460 -0.030 0.000 1.289 117 Y HN 0.475 nan 8.280 nan 0.000 0.548 118 Q N 1.956 121.748 119.800 -0.012 0.000 2.296 118 Q HA 0.254 4.409 4.340 -0.308 0.000 0.262 118 Q C -1.058 174.781 176.000 -0.269 0.000 0.981 118 Q CA -0.447 55.229 55.803 -0.211 0.000 0.905 118 Q CB 0.572 29.037 28.738 -0.455 0.000 1.186 118 Q HN 0.533 nan 8.270 nan 0.000 0.399 119 M N 3.971 123.392 119.600 -0.300 0.000 2.238 119 M HA 0.324 4.620 4.480 -0.308 0.000 0.347 119 M C -1.095 174.884 176.300 -0.535 0.000 1.173 119 M CA 0.135 55.287 55.300 -0.247 0.000 1.147 119 M CB 0.036 32.546 32.600 -0.150 0.000 1.547 119 M HN 0.650 nan 8.290 nan 0.000 0.455 120 F N 1.856 121.640 119.950 -0.277 0.000 2.547 120 F HA 0.387 4.731 4.527 -0.305 0.000 0.316 120 F C 0.318 175.929 175.800 -0.314 0.000 1.121 120 F CA -0.828 56.891 58.000 -0.468 0.000 0.911 120 F CB 1.537 40.025 39.000 -0.852 0.000 1.179 120 F HN 0.428 nan 8.300 nan 0.000 0.443 121 N N 3.978 122.717 118.700 0.065 0.000 2.439 121 N HA 0.206 4.761 4.740 -0.308 0.000 0.249 121 N C 0.496 176.178 175.510 0.287 0.000 1.003 121 N CA -0.184 52.943 53.050 0.128 0.000 0.942 121 N CB 1.790 40.362 38.487 0.142 0.000 1.115 121 N HN 0.560 nan 8.380 nan 0.000 0.505 122 L N 2.400 123.690 121.223 0.112 0.000 2.095 122 L HA 0.195 4.350 4.340 -0.308 0.000 0.204 122 L C 1.176 178.212 176.870 0.276 0.000 1.080 122 L CA 1.000 55.908 54.840 0.114 0.000 0.759 122 L CB -0.183 41.690 42.059 -0.310 0.000 0.914 122 L HN 0.572 nan 8.230 nan 0.000 0.439 123 M N -0.883 118.826 119.600 0.182 0.000 2.238 123 M HA 0.350 4.646 4.480 -0.308 0.000 0.350 123 M C 1.148 177.571 176.300 0.205 0.000 1.321 123 M CA 1.074 56.498 55.300 0.207 0.000 1.097 123 M CB 0.362 33.046 32.600 0.139 0.000 1.713 123 M HN 0.317 nan 8.290 nan 0.000 0.455 124 G N 2.959 111.879 108.800 0.200 0.000 2.195 124 G HA2 -0.272 3.503 3.960 -0.308 0.000 0.246 124 G HA3 -0.272 3.503 3.960 -0.308 0.000 0.246 124 G C -0.418 174.548 174.900 0.109 0.000 0.984 124 G CA 0.332 45.517 45.100 0.141 0.000 0.633 124 G HN 0.739 nan 8.290 nan 0.000 0.525 125 N N -0.225 118.553 118.700 0.129 0.000 2.405 125 N HA 0.580 5.135 4.740 -0.308 0.000 0.285 125 N C -0.948 174.508 175.510 -0.091 0.000 1.262 125 N CA -0.618 52.410 53.050 -0.037 0.000 0.773 125 N CB 1.642 40.024 38.487 -0.174 0.000 1.490 125 N HN 0.454 nan 8.380 nan 0.000 0.486 126 E N 0.918 120.955 120.200 -0.272 0.000 2.256 126 E HA 0.437 4.602 4.350 -0.308 0.000 0.267 126 E C -1.603 174.863 176.600 -0.225 0.000 0.892 126 E CA -0.833 55.385 56.400 -0.303 0.000 0.775 126 E CB 1.964 31.547 29.700 -0.195 0.000 1.207 126 E HN 0.417 nan 8.360 nan 0.000 0.420 127 L N 2.737 123.944 121.223 -0.027 0.000 2.257 127 L HA 0.654 4.810 4.340 -0.308 0.000 0.290 127 L C -1.104 175.866 176.870 0.167 0.000 1.044 127 L CA -0.125 54.873 54.840 0.264 0.000 0.810 127 L CB 1.045 43.433 42.059 0.547 0.000 1.193 127 L HN 0.710 nan 8.230 nan 0.000 0.425 128 A N 5.314 128.263 122.820 0.214 0.000 2.342 128 A HA 0.827 4.962 4.320 -0.308 0.000 0.323 128 A C -1.059 176.717 177.584 0.319 0.000 1.125 128 A CA -0.453 51.705 52.037 0.202 0.000 0.785 128 A CB 0.727 19.887 19.000 0.268 0.000 1.221 128 A HN 0.787 nan 8.150 nan 0.000 0.463 129 F N 0.003 119.995 119.950 0.070 0.000 2.662 129 F HA 0.796 5.136 4.527 -0.311 0.000 0.312 129 F C -1.289 174.498 175.800 -0.022 0.000 1.113 129 F CA -1.195 56.841 58.000 0.059 0.000 0.951 129 F CB 1.184 40.207 39.000 0.038 0.000 1.344 129 F HN 0.389 nan 8.300 nan 0.000 0.462 130 D N 0.951 121.357 120.400 0.010 0.000 2.340 130 D HA 0.704 5.159 4.640 -0.308 0.000 0.243 130 D C -1.127 175.146 176.300 -0.046 0.000 0.988 130 D CA -0.395 53.459 54.000 -0.242 0.000 0.959 130 D CB 2.491 43.215 40.800 -0.127 0.000 1.226 130 D HN 0.653 nan 8.370 nan 0.000 0.509 131 V N -0.136 119.536 119.914 -0.403 0.000 3.282 131 V HA 0.468 4.403 4.120 -0.308 0.000 0.295 131 V C -2.114 173.681 176.094 -0.498 0.000 1.451 131 V CA -0.647 61.438 62.300 -0.359 0.000 1.062 131 V CB 2.723 34.408 31.823 -0.229 0.000 1.128 131 V HN 0.592 nan 8.190 nan 0.000 0.456 132 D N 2.136 122.313 120.400 -0.370 0.000 2.478 132 D HA 0.432 4.888 4.640 -0.308 0.000 0.240 132 D C -0.132 176.064 176.300 -0.174 0.000 1.364 132 D CA -0.294 53.582 54.000 -0.207 0.000 0.987 132 D CB 1.380 42.097 40.800 -0.137 0.000 1.328 132 D HN 0.504 nan 8.370 nan 0.000 0.584 133 L N 2.069 123.271 121.223 -0.036 0.000 2.741 133 L HA 0.364 4.519 4.340 -0.308 0.000 0.237 133 L C 1.030 177.858 176.870 -0.070 0.000 1.178 133 L CA -0.456 54.367 54.840 -0.028 0.000 0.973 133 L CB -0.116 42.027 42.059 0.139 0.000 1.255 133 L HN 0.299 nan 8.230 nan 0.000 0.498 134 S N 0.191 115.854 115.700 -0.061 0.000 4.183 134 S HA 0.350 4.636 4.470 -0.308 0.000 0.195 134 S C 0.714 175.272 174.600 -0.070 0.000 1.421 134 S CA 0.381 58.531 58.200 -0.084 0.000 0.920 134 S CB -0.812 62.353 63.200 -0.058 0.000 1.525 134 S HN 0.615 nan 8.310 nan 0.000 0.447 135 T N -2.092 112.402 114.554 -0.099 0.000 3.618 135 T HA -0.013 4.152 4.350 -0.308 0.000 0.276 135 T C -0.116 174.512 174.700 -0.120 0.000 0.903 135 T CA 0.019 62.090 62.100 -0.048 0.000 0.737 135 T CB -0.773 68.091 68.868 -0.005 0.000 1.199 135 T HN 0.330 nan 8.240 nan 0.000 0.875 136 V N 3.578 123.373 119.914 -0.197 0.000 2.299 136 V HA 0.377 4.313 4.120 -0.308 0.000 0.255 136 V C 0.446 176.294 176.094 -0.411 0.000 1.100 136 V CA -0.441 61.696 62.300 -0.271 0.000 0.938 136 V CB 0.157 31.864 31.823 -0.193 0.000 1.139 136 V HN 0.328 nan 8.190 nan 0.000 0.490 137 E N 1.005 120.929 120.200 -0.460 0.000 2.849 137 E HA 0.220 4.386 4.350 -0.308 0.000 0.257 137 E C 0.137 176.549 176.600 -0.314 0.000 1.306 137 E CA -0.626 55.448 56.400 -0.544 0.000 1.058 137 E CB 0.830 30.150 29.700 -0.633 0.000 1.249 137 E HN 0.519 nan 8.360 nan 0.000 0.638 138 c N 1.108 119.730 118.600 0.036 0.000 2.447 138 c HA 0.189 4.574 4.570 -0.308 0.000 0.402 138 c C 1.407 175.450 174.090 -0.077 0.000 1.473 138 c CA 1.569 57.982 56.329 0.141 0.000 1.402 138 c CB -2.160 40.402 42.510 0.086 0.000 2.435 138 c HN 0.872 nan 8.230 nan 0.000 0.626 139 G N 4.173 112.887 108.800 -0.143 0.000 2.159 139 G HA2 -0.207 3.568 3.960 -0.308 0.000 0.227 139 G HA3 -0.207 3.568 3.960 -0.308 0.000 0.227 139 G C -0.219 174.533 174.900 -0.247 0.000 0.986 139 G CA -0.017 44.979 45.100 -0.174 0.000 0.651 139 G HN 0.647 nan 8.290 nan 0.000 0.523 140 I N 0.691 121.052 120.570 -0.349 0.000 2.465 140 I HA 0.403 4.389 4.170 -0.308 0.000 0.291 140 I C -0.514 175.306 176.117 -0.496 0.000 1.014 140 I CA -1.123 59.880 61.300 -0.494 0.000 1.093 140 I CB 1.961 39.516 38.000 -0.742 0.000 1.267 140 I HN 0.013 nan 8.210 nan 0.000 0.431 141 N N 4.148 122.467 118.700 -0.636 0.000 2.437 141 N HA 0.268 4.823 4.740 -0.308 0.000 0.259 141 N C -0.893 174.365 175.510 -0.420 0.000 0.983 141 N CA -0.368 52.250 53.050 -0.720 0.000 0.937 141 N CB 1.241 38.828 38.487 -1.500 0.000 1.122 141 N HN 0.573 nan 8.380 nan 0.000 0.499 142 S N 1.823 117.465 115.700 -0.097 0.000 2.415 142 S HA 0.760 5.045 4.470 -0.308 0.000 0.313 142 S C -0.184 174.767 174.600 0.585 0.000 1.067 142 S CA -0.926 57.447 58.200 0.288 0.000 1.099 142 S CB 0.837 64.156 63.200 0.197 0.000 0.991 142 S HN 0.585 nan 8.310 nan 0.000 0.491 143 A N 3.614 126.838 122.820 0.674 0.000 2.371 143 A HA 0.758 4.893 4.320 -0.308 0.000 0.311 143 A C -0.814 177.009 177.584 0.398 0.000 1.068 143 A CA -0.868 51.540 52.037 0.619 0.000 0.744 143 A CB 1.278 20.584 19.000 0.511 0.000 1.239 143 A HN 1.046 nan 8.150 nan 0.000 0.435 144 L N 3.763 125.077 121.223 0.152 0.000 2.318 144 L HA 0.769 4.925 4.340 -0.308 0.000 0.277 144 L C -1.358 175.483 176.870 -0.048 0.000 1.008 144 L CA -0.625 53.990 54.840 -0.374 0.000 0.846 144 L CB 0.474 41.838 42.059 -1.159 0.000 1.220 144 L HN 0.796 nan 8.230 nan 0.000 0.423 145 Y N 2.341 122.532 120.300 -0.183 0.000 2.659 145 Y HA 0.653 5.021 4.550 -0.303 0.000 0.333 145 Y C -1.532 174.253 175.900 -0.191 0.000 1.064 145 Y CA -2.375 55.692 58.100 -0.054 0.000 1.141 145 Y CB 0.862 39.404 38.460 0.136 0.000 1.316 145 Y HN 0.307 nan 8.280 nan 0.000 0.509 146 F N 2.237 122.266 119.950 0.133 0.000 2.434 146 F HA 0.570 4.910 4.527 -0.312 0.000 0.355 146 F C -0.204 175.615 175.800 0.031 0.000 1.115 146 F CA -1.068 56.918 58.000 -0.023 0.000 1.010 146 F CB 1.639 40.588 39.000 -0.084 0.000 1.234 146 F HN 0.579 nan 8.300 nan 0.000 0.439 147 V N 1.060 121.103 119.914 0.216 0.000 2.994 147 V HA 0.807 4.742 4.120 -0.308 0.000 0.318 147 V C 0.161 176.283 176.094 0.046 0.000 1.085 147 V CA -0.802 61.566 62.300 0.113 0.000 0.998 147 V CB 1.636 33.490 31.823 0.053 0.000 1.063 147 V HN 0.720 nan 8.190 nan 0.000 0.447 148 A N 2.644 125.473 122.820 0.016 0.000 2.734 148 A HA 0.511 4.646 4.320 -0.308 0.000 0.279 148 A C 0.654 178.260 177.584 0.037 0.000 1.386 148 A CA -0.436 51.614 52.037 0.021 0.000 0.987 148 A CB -1.095 17.924 19.000 0.031 0.000 1.041 148 A HN 0.875 nan 8.150 nan 0.000 0.569 149 M N 1.292 120.891 119.600 -0.003 0.000 2.228 149 M HA 0.056 4.352 4.480 -0.308 0.000 0.303 149 M C 0.810 177.128 176.300 0.031 0.000 1.099 149 M CA 0.656 55.959 55.300 0.004 0.000 1.171 149 M CB 0.321 32.819 32.600 -0.169 0.000 1.412 149 M HN 0.586 nan 8.290 nan 0.000 0.447 150 E N 0.855 121.077 120.200 0.037 0.000 2.280 150 E HA 0.133 4.298 4.350 -0.308 0.000 0.264 150 E C 0.047 176.725 176.600 0.130 0.000 1.064 150 E CA -0.552 55.871 56.400 0.039 0.000 0.900 150 E CB 0.918 30.601 29.700 -0.029 0.000 1.123 150 E HN 0.701 nan 8.360 nan 0.000 0.418 151 E N 0.806 121.060 120.200 0.091 0.000 2.035 151 E HA -0.276 3.890 4.350 -0.308 0.000 0.204 151 E C 1.265 177.917 176.600 0.086 0.000 1.025 151 E CA 2.337 58.800 56.400 0.106 0.000 0.835 151 E CB 0.013 29.718 29.700 0.008 0.000 0.764 151 E HN 0.667 nan 8.360 nan 0.000 0.457 152 D N -2.108 118.301 120.400 0.014 0.000 2.347 152 D HA 0.024 4.480 4.640 -0.308 0.000 0.213 152 D C 1.199 177.527 176.300 0.047 0.000 0.985 152 D CA 1.002 54.968 54.000 -0.056 0.000 0.879 152 D CB 0.466 41.233 40.800 -0.056 0.000 0.919 152 D HN 0.389 nan 8.370 nan 0.000 0.526 153 G N -1.193 107.724 108.800 0.195 0.000 2.184 153 G HA2 0.026 3.802 3.960 -0.308 0.000 0.206 153 G HA3 0.026 3.802 3.960 -0.308 0.000 0.206 153 G C 1.078 176.027 174.900 0.081 0.000 0.995 153 G CA 0.135 45.374 45.100 0.233 0.000 0.651 153 G HN 1.289 nan 8.290 nan 0.000 0.511 154 G N -0.774 108.037 108.800 0.018 0.000 2.131 154 G HA2 -0.196 3.579 3.960 -0.308 0.000 0.223 154 G HA3 -0.196 3.579 3.960 -0.308 0.000 0.223 154 G C 1.052 175.990 174.900 0.062 0.000 0.990 154 G CA 1.232 46.344 45.100 0.020 0.000 0.671 154 G HN 1.172 nan 8.290 nan 0.000 0.521 155 M N 0.591 120.200 119.600 0.016 0.000 2.065 155 M HA 0.103 4.399 4.480 -0.308 0.000 0.259 155 M C 2.829 179.098 176.300 -0.052 0.000 1.071 155 M CA 3.097 58.397 55.300 0.001 0.000 1.109 155 M CB -0.267 32.318 32.600 -0.024 0.000 1.313 155 M HN 0.714 nan 8.290 nan 0.000 0.408 156 A N -1.287 121.476 122.820 -0.095 0.000 2.019 156 A HA -0.125 4.010 4.320 -0.308 0.000 0.219 156 A C 2.123 179.589 177.584 -0.197 0.000 1.164 156 A CA 2.098 54.064 52.037 -0.118 0.000 0.644 156 A CB -0.726 18.211 19.000 -0.105 0.000 0.805 156 A HN 0.578 nan 8.150 nan 0.000 0.449 157 S N -1.527 113.958 115.700 -0.357 0.000 2.362 157 S HA 0.018 4.303 4.470 -0.308 0.000 0.221 157 S C 0.138 174.425 174.600 -0.522 0.000 1.032 157 S CA 0.716 58.546 58.200 -0.615 0.000 0.973 157 S CB -0.272 62.217 63.200 -1.185 0.000 0.849 157 S HN 0.624 nan 8.310 nan 0.000 0.465 158 Y N 0.928 121.191 120.300 -0.062 0.000 2.723 158 Y HA 0.398 4.763 4.550 -0.308 0.000 0.374 158 Y C -2.169 173.705 175.900 -0.043 0.000 1.062 158 Y CA -3.055 55.018 58.100 -0.045 0.000 1.321 158 Y CB -0.475 37.957 38.460 -0.046 0.000 1.405 158 Y HN 0.178 nan 8.280 nan 0.000 0.583 159 P HA -0.270 nan 4.420 nan 0.000 0.218 159 P C 1.740 179.048 177.300 0.013 0.000 1.152 159 P CA 2.468 65.575 63.100 0.011 0.000 0.857 159 P CB 0.189 31.887 31.700 -0.004 0.000 0.787 160 S N -2.050 113.674 115.700 0.039 0.000 2.440 160 S HA -0.148 4.138 4.470 -0.308 0.000 0.238 160 S C 1.109 175.691 174.600 -0.030 0.000 1.010 160 S CA 0.528 58.735 58.200 0.013 0.000 0.972 160 S CB -1.240 61.989 63.200 0.049 0.000 0.774 160 S HN 0.125 nan 8.310 nan 0.000 0.501 161 N N 1.896 120.600 118.700 0.006 0.000 2.411 161 N HA 0.134 4.690 4.740 -0.308 0.000 0.259 161 N C 0.444 175.910 175.510 -0.074 0.000 1.103 161 N CA -0.079 52.942 53.050 -0.049 0.000 0.954 161 N CB 0.693 39.195 38.487 0.025 0.000 1.085 161 N HN 0.316 nan 8.380 nan 0.000 0.485 162 Q N 2.527 122.238 119.800 -0.149 0.000 2.245 162 Q HA 0.197 4.353 4.340 -0.308 0.000 0.236 162 Q C 1.324 177.169 176.000 -0.257 0.000 0.842 162 Q CA 0.148 55.853 55.803 -0.162 0.000 0.945 162 Q CB 0.302 28.946 28.738 -0.157 0.000 1.122 162 Q HN 0.712 nan 8.270 nan 0.000 0.506 163 A N 1.507 124.115 122.820 -0.355 0.000 1.892 163 A HA 0.143 4.278 4.320 -0.308 0.000 0.218 163 A C 1.288 178.659 177.584 -0.355 0.000 1.188 163 A CA 2.164 53.786 52.037 -0.693 0.000 0.631 163 A CB -0.558 18.160 19.000 -0.471 0.000 0.822 163 A HN 0.472 nan 8.150 nan 0.000 0.447 164 G N -3.321 105.426 108.800 -0.088 0.000 2.378 164 G HA2 0.314 4.090 3.960 -0.308 0.000 0.198 164 G HA3 0.314 4.090 3.960 -0.308 0.000 0.198 164 G C 0.738 175.669 174.900 0.051 0.000 1.223 164 G CA 0.622 45.728 45.100 0.010 0.000 1.088 164 G HN 1.398 nan 8.290 nan 0.000 0.530 165 A N -0.376 122.419 122.820 -0.041 0.000 2.115 165 A HA 0.354 4.489 4.320 -0.308 0.000 0.211 165 A C 2.053 179.593 177.584 -0.074 0.000 1.169 165 A CA 1.461 53.322 52.037 -0.292 0.000 0.787 165 A CB -0.157 18.399 19.000 -0.740 0.000 0.858 165 A HN 1.128 nan 8.150 nan 0.000 0.474 166 R N -1.700 118.884 120.500 0.139 0.000 2.323 166 R HA 0.055 4.211 4.340 -0.308 0.000 0.198 166 R C 0.097 176.591 176.300 0.322 0.000 0.988 166 R CA 0.911 57.171 56.100 0.266 0.000 1.041 166 R CB -0.583 29.953 30.300 0.394 0.000 0.926 166 R HN 0.542 nan 8.270 nan 0.000 0.476 167 Y N 0.624 121.037 120.300 0.188 0.000 2.681 167 Y HA 0.331 4.696 4.550 -0.308 0.000 0.267 167 Y C 1.137 177.180 175.900 0.237 0.000 1.166 167 Y CA -0.393 57.824 58.100 0.195 0.000 1.209 167 Y CB 1.111 39.650 38.460 0.131 0.000 1.161 167 Y HN 0.277 nan 8.280 nan 0.000 0.534 168 G N 2.122 111.181 108.800 0.430 0.000 2.416 168 G HA2 -0.362 3.413 3.960 -0.308 0.000 0.301 168 G HA3 -0.362 3.413 3.960 -0.308 0.000 0.301 168 G C 0.444 175.634 174.900 0.483 0.000 0.985 168 G CA 0.875 46.278 45.100 0.505 0.000 0.934 168 G HN 0.455 nan 8.290 nan 0.000 0.513 169 T N -3.503 111.311 114.554 0.434 0.000 2.824 169 T HA 0.612 4.777 4.350 -0.308 0.000 0.277 169 T C 1.501 176.392 174.700 0.319 0.000 0.975 169 T CA 0.432 62.733 62.100 0.335 0.000 0.966 169 T CB 1.748 70.755 68.868 0.233 0.000 1.054 169 T HN 2.066 nan 8.240 nan 0.000 0.533 170 G N 0.699 109.651 108.800 0.254 0.000 2.295 170 G HA2 -0.244 3.531 3.960 -0.308 0.000 0.287 170 G HA3 -0.244 3.531 3.960 -0.308 0.000 0.287 170 G C -0.328 174.692 174.900 0.201 0.000 1.055 170 G CA 0.567 45.788 45.100 0.202 0.000 0.922 170 G HN 1.266 nan 8.290 nan 0.000 0.503 171 Y N -0.156 120.169 120.300 0.042 0.000 2.356 171 Y HA 0.663 5.028 4.550 -0.309 0.000 0.341 171 Y C 0.894 176.812 175.900 0.030 0.000 1.343 171 Y CA -0.424 57.590 58.100 -0.145 0.000 1.570 171 Y CB 1.255 39.518 38.460 -0.329 0.000 1.558 171 Y HN 1.030 nan 8.280 nan 0.000 0.557 172 c N 0.801 118.846 118.600 -0.925 0.000 3.275 172 c HA 0.755 5.140 4.570 -0.308 0.000 0.340 172 c C -1.875 171.776 174.090 -0.731 0.000 1.366 172 c CA -0.517 55.398 56.329 -0.689 0.000 1.227 172 c CB 1.088 43.400 42.510 -0.329 0.000 1.512 172 c HN 1.203 nan 8.230 nan 0.000 0.461 173 D N -0.876 119.243 120.400 -0.469 0.000 2.694 173 D HA 0.519 4.974 4.640 -0.308 0.000 0.260 173 D C 0.445 176.592 176.300 -0.255 0.000 1.250 173 D CA -0.024 53.794 54.000 -0.305 0.000 0.763 173 D CB 1.080 41.724 40.800 -0.260 0.000 1.311 173 D HN 1.456 nan 8.370 nan 0.000 0.420 174 A N 0.245 122.938 122.820 -0.213 0.000 2.139 174 A HA -0.221 3.914 4.320 -0.308 0.000 0.221 174 A C 1.521 178.983 177.584 -0.204 0.000 1.159 174 A CA 1.781 53.706 52.037 -0.187 0.000 0.662 174 A CB -0.650 18.211 19.000 -0.232 0.000 0.796 174 A HN 0.534 nan 8.150 nan 0.000 0.463 175 Q N -2.075 117.587 119.800 -0.231 0.000 2.356 175 Q HA 0.206 4.362 4.340 -0.308 0.000 0.205 175 Q C 0.066 175.977 176.000 -0.148 0.000 0.901 175 Q CA 0.461 56.151 55.803 -0.188 0.000 0.938 175 Q CB -0.491 28.140 28.738 -0.178 0.000 1.081 175 Q HN 0.584 nan 8.270 nan 0.000 0.517 176 c N 1.607 120.086 118.600 -0.201 0.000 1.817 176 c HA -0.073 4.312 4.570 -0.308 0.000 0.240 176 c C 0.789 174.767 174.090 -0.187 0.000 0.792 176 c CA -0.247 55.944 56.329 -0.230 0.000 3.140 176 c CB -1.649 40.738 42.510 -0.205 0.000 1.787 176 c HN 0.625 nan 8.230 nan 0.000 0.278 177 A N 4.648 127.317 122.820 -0.252 0.000 2.807 177 A HA 0.500 4.635 4.320 -0.308 0.000 0.307 177 A C 1.182 178.554 177.584 -0.354 0.000 1.532 177 A CA -0.288 51.565 52.037 -0.307 0.000 1.215 177 A CB 0.070 18.956 19.000 -0.190 0.000 1.127 177 A HN 0.887 nan 8.150 nan 0.000 0.543 178 R N 1.630 121.830 120.500 -0.500 0.000 2.388 178 R HA 0.055 4.210 4.340 -0.308 0.000 0.247 178 R C 0.011 176.023 176.300 -0.480 0.000 0.931 178 R CA 0.404 56.292 56.100 -0.353 0.000 1.082 178 R CB 0.160 30.318 30.300 -0.236 0.000 1.135 178 R HN 0.705 nan 8.270 nan 0.000 0.525 179 D N 1.237 121.189 120.400 -0.747 0.000 2.363 179 D HA -0.065 4.390 4.640 -0.308 0.000 0.226 179 D C 0.231 176.471 176.300 -0.101 0.000 1.020 179 D CA 0.161 53.821 54.000 -0.567 0.000 0.892 179 D CB 0.192 40.636 40.800 -0.593 0.000 0.900 179 D HN 0.231 nan 8.370 nan 0.000 0.531 180 L N 1.214 122.428 121.223 -0.015 0.000 2.278 180 L HA 0.199 4.354 4.340 -0.308 0.000 0.287 180 L C 1.219 178.282 176.870 0.323 0.000 1.072 180 L CA -0.610 54.318 54.840 0.146 0.000 0.819 180 L CB 1.161 43.285 42.059 0.107 0.000 1.176 180 L HN -0.236 nan 8.230 nan 0.000 0.435 181 K N 2.254 122.790 120.400 0.226 0.000 2.280 181 K HA 0.001 4.136 4.320 -0.308 0.000 0.202 181 K C -0.119 176.658 176.600 0.295 0.000 1.047 181 K CA 1.256 57.614 56.287 0.117 0.000 0.942 181 K CB -0.107 32.078 32.500 -0.526 0.000 0.739 181 K HN 0.227 nan 8.250 nan 0.000 0.457 182 F N -0.750 119.316 119.950 0.194 0.000 2.588 182 F HA 0.541 4.883 4.527 -0.308 0.000 0.310 182 F C -0.979 174.884 175.800 0.104 0.000 1.082 182 F CA -1.088 57.004 58.000 0.153 0.000 0.929 182 F CB 2.442 41.513 39.000 0.120 0.000 1.254 182 F HN -0.428 nan 8.300 nan 0.000 0.455 183 V N 1.242 121.287 119.914 0.219 0.000 2.966 183 V HA 0.497 4.433 4.120 -0.308 0.000 0.288 183 V C -0.025 176.017 176.094 -0.087 0.000 1.380 183 V CA -0.573 61.784 62.300 0.095 0.000 0.966 183 V CB 1.721 33.576 31.823 0.053 0.000 1.115 183 V HN 1.016 nan 8.190 nan 0.000 0.436 184 G N 2.771 111.454 108.800 -0.194 0.000 2.179 184 G HA2 0.072 3.848 3.960 -0.308 0.000 0.257 184 G HA3 0.072 3.848 3.960 -0.308 0.000 0.257 184 G C 1.556 175.757 174.900 -1.164 0.000 1.010 184 G CA 1.506 46.181 45.100 -0.708 0.000 0.736 184 G HN 2.605 nan 8.290 nan 0.000 0.513 185 G N -0.858 107.517 108.800 -0.708 0.000 2.550 185 G HA2 -0.310 3.465 3.960 -0.308 0.000 0.233 185 G HA3 -0.310 3.465 3.960 -0.308 0.000 0.233 185 G C 0.946 175.899 174.900 0.089 0.000 1.170 185 G CA 1.418 46.391 45.100 -0.212 0.000 0.693 185 G HN 1.199 nan 8.290 nan 0.000 0.512 186 K N 1.348 121.754 120.400 0.011 0.000 2.273 186 K HA 0.803 4.938 4.320 -0.308 0.000 0.240 186 K C 0.926 177.565 176.600 0.065 0.000 1.056 186 K CA 0.248 56.606 56.287 0.118 0.000 0.910 186 K CB 0.065 32.581 32.500 0.027 0.000 1.196 186 K HN 0.861 nan 8.250 nan 0.000 0.509 187 A N 0.383 123.018 122.820 -0.308 0.000 2.517 187 A HA 0.433 4.569 4.320 -0.308 0.000 0.280 187 A C -0.201 177.091 177.584 -0.487 0.000 1.353 187 A CA -0.311 51.039 52.037 -1.144 0.000 0.907 187 A CB 0.199 18.399 19.000 -1.333 0.000 1.495 187 A HN 0.666 nan 8.150 nan 0.000 0.506 188 N N -0.321 118.047 118.700 -0.552 0.000 2.636 188 N HA 0.162 4.717 4.740 -0.308 0.000 0.287 188 N C 0.163 175.531 175.510 -0.236 0.000 1.817 188 N CA -0.206 52.768 53.050 -0.127 0.000 0.842 188 N CB 0.757 39.382 38.487 0.230 0.000 1.353 188 N HN 0.619 nan 8.380 nan 0.000 0.500 189 I N 0.046 120.100 120.570 -0.860 0.000 2.956 189 I HA 0.143 4.128 4.170 -0.308 0.000 0.233 189 I C 0.388 176.230 176.117 -0.458 0.000 1.054 189 I CA 0.571 61.097 61.300 -1.289 0.000 1.456 189 I CB 0.183 37.315 38.000 -1.447 0.000 1.297 189 I HN 0.038 nan 8.210 nan 0.000 0.448 190 E N 1.452 121.431 120.200 -0.368 0.000 3.109 190 E HA -0.098 4.068 4.350 -0.308 0.000 0.221 190 E C 0.619 177.138 176.600 -0.135 0.000 1.409 190 E CA 0.485 56.757 56.400 -0.214 0.000 1.234 190 E CB -0.557 29.011 29.700 -0.220 0.000 1.197 190 E HN 0.780 nan 8.360 nan 0.000 0.451 191 G N -0.226 108.549 108.800 -0.043 0.000 4.195 191 G HA2 -0.122 3.653 3.960 -0.308 0.000 0.150 191 G HA3 -0.122 3.653 3.960 -0.308 0.000 0.150 191 G C -0.319 174.645 174.900 0.107 0.000 1.058 191 G CA -0.738 44.359 45.100 -0.005 0.000 0.859 191 G HN 0.348 nan 8.290 nan 0.000 0.547 192 W N 3.397 124.695 121.300 -0.004 0.000 2.589 192 W HA 0.133 4.609 4.660 -0.306 0.000 0.350 192 W C -0.518 176.062 176.519 0.101 0.000 1.201 192 W CA 0.727 58.139 57.345 0.112 0.000 1.225 192 W CB 0.229 29.874 29.460 0.307 0.000 1.226 192 W HN -0.031 nan 8.180 nan 0.000 0.578 193 K N 4.788 125.151 120.400 -0.062 0.000 2.356 193 K HA 0.107 4.242 4.320 -0.308 0.000 0.243 193 K C 0.294 176.848 176.600 -0.076 0.000 1.072 193 K CA -0.297 55.982 56.287 -0.013 0.000 1.014 193 K CB 0.526 33.014 32.500 -0.021 0.000 1.523 193 K HN 0.216 nan 8.250 nan 0.000 0.455 194 S N 1.193 116.942 115.700 0.082 0.000 3.225 194 S HA -0.121 4.165 4.470 -0.308 0.000 0.378 194 S C 0.699 175.320 174.600 0.035 0.000 1.190 194 S CA -0.145 58.137 58.200 0.136 0.000 1.104 194 S CB 0.231 63.569 63.200 0.230 0.000 0.795 194 S HN 0.553 nan 8.310 nan 0.000 0.517 195 S N 3.155 118.845 115.700 -0.017 0.000 2.592 195 S HA 0.150 4.435 4.470 -0.308 0.000 0.256 195 S C 1.574 176.169 174.600 -0.008 0.000 1.369 195 S CA 0.258 58.433 58.200 -0.043 0.000 0.984 195 S CB 0.172 63.308 63.200 -0.106 0.000 0.919 195 S HN 0.866 nan 8.310 nan 0.000 0.576 196 T N 1.199 115.742 114.554 -0.019 0.000 3.139 196 T HA 0.031 4.196 4.350 -0.308 0.000 0.226 196 T C 2.083 176.803 174.700 0.033 0.000 1.010 196 T CA 0.802 62.909 62.100 0.011 0.000 1.487 196 T CB -1.364 67.511 68.868 0.013 0.000 1.204 196 T HN 0.716 nan 8.240 nan 0.000 0.437 197 S N 1.677 117.420 115.700 0.071 0.000 2.368 197 S HA -0.075 4.210 4.470 -0.308 0.000 0.224 197 S C 1.005 175.732 174.600 0.212 0.000 1.029 197 S CA 0.538 58.844 58.200 0.177 0.000 0.988 197 S CB -1.081 62.272 63.200 0.254 0.000 0.838 197 S HN 0.624 nan 8.310 nan 0.000 0.462 198 D N 3.645 124.049 120.400 0.007 0.000 2.648 198 D HA -0.002 4.454 4.640 -0.308 0.000 0.229 198 D C -1.456 174.781 176.300 -0.104 0.000 1.119 198 D CA -0.731 53.048 54.000 -0.368 0.000 0.850 198 D CB 0.738 41.318 40.800 -0.367 0.000 1.169 198 D HN 0.016 nan 8.370 nan 0.000 0.489 199 P HA -0.170 nan 4.420 nan 0.000 0.212 199 P C 0.336 177.630 177.300 -0.009 0.000 0.907 199 P CA 1.460 64.552 63.100 -0.013 0.000 0.993 199 P CB 0.147 31.840 31.700 -0.013 0.000 0.646 200 N N -2.038 116.665 118.700 0.005 0.000 2.204 200 N HA 0.377 4.933 4.740 -0.308 0.000 0.219 200 N C -0.270 175.381 175.510 0.235 0.000 1.151 200 N CA -0.186 52.882 53.050 0.030 0.000 0.867 200 N CB 0.050 38.504 38.487 -0.056 0.000 1.043 200 N HN 0.143 nan 8.380 nan 0.000 0.516 201 A N -0.182 122.759 122.820 0.201 0.000 2.306 201 A HA 0.922 5.057 4.320 -0.308 0.000 0.330 201 A C 0.340 178.028 177.584 0.173 0.000 1.146 201 A CA -0.254 51.981 52.037 0.330 0.000 0.827 201 A CB 1.003 20.064 19.000 0.102 0.000 1.178 201 A HN 0.246 nan 8.150 nan 0.000 0.490 202 G N -0.819 107.909 108.800 -0.120 0.000 2.692 202 G HA2 0.538 4.313 3.960 -0.308 0.000 0.291 202 G HA3 0.538 4.313 3.960 -0.308 0.000 0.291 202 G C -1.419 172.509 174.900 -1.620 0.000 1.423 202 G CA -0.460 44.160 45.100 -0.800 0.000 0.843 202 G HN 0.839 nan 8.290 nan 0.000 0.486 203 V N 0.613 119.976 119.914 -0.919 0.000 2.546 203 V HA 0.623 4.559 4.120 -0.308 0.000 0.284 203 V C 1.288 177.020 176.094 -0.603 0.000 1.050 203 V CA 0.656 62.550 62.300 -0.676 0.000 0.981 203 V CB 1.133 32.831 31.823 -0.209 0.000 0.990 203 V HN 1.039 nan 8.190 nan 0.000 0.474 204 G N 4.739 113.332 108.800 -0.343 0.000 2.574 204 G HA2 0.465 4.240 3.960 -0.308 0.000 0.248 204 G HA3 0.465 4.240 3.960 -0.308 0.000 0.248 204 G C -1.772 173.080 174.900 -0.079 0.000 1.422 204 G CA -0.272 44.838 45.100 0.018 0.000 1.051 204 G HN 0.563 nan 8.290 nan 0.000 0.560 205 P HA 0.117 nan 4.420 nan 0.000 0.218 205 P C -0.199 176.987 177.300 -0.190 0.000 1.140 205 P CA 0.406 63.378 63.100 -0.213 0.000 0.883 205 P CB 0.456 31.934 31.700 -0.369 0.000 0.828 206 Y N 0.933 121.184 120.300 -0.081 0.000 2.359 206 Y HA 0.493 4.857 4.550 -0.309 0.000 0.334 206 Y C 1.463 177.284 175.900 -0.131 0.000 1.058 206 Y CA -0.838 57.202 58.100 -0.100 0.000 1.244 206 Y CB 0.776 39.177 38.460 -0.097 0.000 1.187 206 Y HN -0.074 nan 8.280 nan 0.000 0.510 207 G N 1.591 110.396 108.800 0.008 0.000 2.388 207 G HA2 0.343 4.118 3.960 -0.308 0.000 0.330 207 G HA3 0.343 4.118 3.960 -0.308 0.000 0.330 207 G C -0.842 173.917 174.900 -0.235 0.000 1.142 207 G CA -0.747 44.276 45.100 -0.129 0.000 0.908 207 G HN 0.544 nan 8.290 nan 0.000 0.473 208 S N 0.065 115.577 115.700 -0.313 0.000 2.523 208 S HA 0.503 4.788 4.470 -0.308 0.000 0.275 208 S C 0.021 174.258 174.600 -0.605 0.000 1.281 208 S CA -0.520 57.354 58.200 -0.544 0.000 1.050 208 S CB -0.106 62.801 63.200 -0.488 0.000 0.937 208 S HN 0.694 nan 8.310 nan 0.000 0.492 209 c N 4.084 122.198 118.600 -0.810 0.000 2.626 209 c HA 0.908 5.293 4.570 -0.308 0.000 0.310 209 c C -0.147 173.607 174.090 -0.559 0.000 1.191 209 c CA -1.006 54.850 56.329 -0.789 0.000 1.517 209 c CB -0.107 41.738 42.510 -1.109 0.000 2.102 209 c HN 1.202 nan 8.230 nan 0.000 0.479 210 c N 0.801 119.270 118.600 -0.218 0.000 3.247 210 c HA 0.818 5.204 4.570 -0.308 0.000 0.375 210 c C 0.083 174.172 174.090 -0.002 0.000 1.102 210 c CA -0.463 55.871 56.329 0.009 0.000 1.227 210 c CB 0.065 42.568 42.510 -0.012 0.000 1.586 210 c HN 1.724 nan 8.230 nan 0.000 0.544 211 A N 1.816 124.665 122.820 0.048 0.000 2.586 211 A HA 0.431 4.566 4.320 -0.308 0.000 0.231 211 A C 0.232 177.830 177.584 0.023 0.000 1.055 211 A CA 0.827 52.885 52.037 0.035 0.000 0.756 211 A CB 0.122 19.143 19.000 0.034 0.000 0.988 211 A HN 1.028 nan 8.150 nan 0.000 0.509 212 E N 1.045 121.266 120.200 0.035 0.000 2.265 212 E HA 0.466 4.631 4.350 -0.308 0.000 0.262 212 E C -1.800 174.904 176.600 0.172 0.000 0.889 212 E CA -0.474 55.966 56.400 0.067 0.000 0.789 212 E CB 1.058 30.698 29.700 -0.099 0.000 1.221 212 E HN 0.508 nan 8.360 nan 0.000 0.414 213 I N 4.202 124.901 120.570 0.214 0.000 2.412 213 I HA 0.108 4.093 4.170 -0.308 0.000 0.279 213 I C -0.687 175.677 176.117 0.411 0.000 1.063 213 I CA -0.439 61.017 61.300 0.261 0.000 1.193 213 I CB 0.901 38.989 38.000 0.147 0.000 1.370 213 I HN 0.273 nan 8.210 nan 0.000 0.479 214 D N 6.142 126.805 120.400 0.438 0.000 2.398 214 D HA 0.026 4.482 4.640 -0.308 0.000 0.250 214 D C 1.346 178.018 176.300 0.619 0.000 1.287 214 D CA 0.123 54.407 54.000 0.473 0.000 0.992 214 D CB 1.329 42.357 40.800 0.379 0.000 1.071 214 D HN 0.194 nan 8.370 nan 0.000 0.514 215 V N 1.840 122.116 119.914 0.603 0.000 3.217 215 V HA -0.048 3.888 4.120 -0.308 0.000 0.264 215 V C 0.465 176.868 176.094 0.515 0.000 1.135 215 V CA 0.437 63.053 62.300 0.527 0.000 1.142 215 V CB -0.151 31.965 31.823 0.489 0.000 0.754 215 V HN 0.628 nan 8.190 nan 0.000 0.484 216 W N 1.647 123.146 121.300 0.332 0.000 2.725 216 W HA 0.315 4.794 4.660 -0.302 0.000 0.305 216 W C -1.325 175.434 176.519 0.400 0.000 1.045 216 W CA -0.686 56.894 57.345 0.392 0.000 1.202 216 W CB 1.178 30.924 29.460 0.477 0.000 1.083 216 W HN 0.075 nan 8.180 nan 0.000 0.343 217 E N 3.536 123.772 120.200 0.059 0.000 2.174 217 E HA 0.471 4.636 4.350 -0.308 0.000 0.282 217 E C -0.375 175.972 176.600 -0.422 0.000 0.992 217 E CA -0.097 56.278 56.400 -0.041 0.000 0.803 217 E CB 2.551 32.339 29.700 0.148 0.000 1.090 217 E HN 0.271 nan 8.360 nan 0.000 0.396 218 S N 2.837 118.304 115.700 -0.388 0.000 2.627 218 S HA 0.462 4.747 4.470 -0.308 0.000 0.268 218 S C -1.486 172.990 174.600 -0.207 0.000 1.130 218 S CA -0.735 57.210 58.200 -0.426 0.000 0.819 218 S CB 1.148 63.825 63.200 -0.873 0.000 1.100 218 S HN 0.431 nan 8.310 nan 0.000 0.465 219 N N 0.026 118.675 118.700 -0.086 0.000 3.038 219 N HA 0.746 5.301 4.740 -0.308 0.000 0.307 219 N C 0.049 175.622 175.510 0.105 0.000 1.441 219 N CA -0.047 52.965 53.050 -0.065 0.000 0.772 219 N CB 1.131 39.549 38.487 -0.116 0.000 1.651 219 N HN 0.699 nan 8.380 nan 0.000 0.593 220 A N -0.824 121.873 122.820 -0.204 0.000 2.307 220 A HA 0.197 4.332 4.320 -0.308 0.000 0.218 220 A C 0.238 177.654 177.584 -0.281 0.000 1.228 220 A CA 0.546 52.379 52.037 -0.340 0.000 0.857 220 A CB -0.639 18.054 19.000 -0.512 0.000 0.897 220 A HN 0.712 nan 8.150 nan 0.000 0.495 221 Y N -1.940 118.374 120.300 0.024 0.000 2.585 221 Y HA 0.523 4.887 4.550 -0.310 0.000 0.272 221 Y C 0.924 176.933 175.900 0.183 0.000 1.119 221 Y CA 0.019 58.133 58.100 0.023 0.000 1.255 221 Y CB 0.661 39.067 38.460 -0.090 0.000 1.284 221 Y HN 0.352 nan 8.280 nan 0.000 0.499 222 A N 0.350 123.437 122.820 0.446 0.000 2.566 222 A HA 0.596 4.731 4.320 -0.308 0.000 0.290 222 A C -1.715 175.930 177.584 0.101 0.000 1.071 222 A CA -0.512 51.699 52.037 0.290 0.000 0.658 222 A CB 0.814 19.802 19.000 -0.020 0.000 1.285 222 A HN 0.259 nan 8.150 nan 0.000 0.427 223 F N -2.208 117.530 119.950 -0.353 0.000 3.090 223 F HA 0.962 5.318 4.527 -0.285 0.000 0.324 223 F C -0.478 175.176 175.800 -0.243 0.000 1.189 223 F CA -0.563 57.106 58.000 -0.552 0.000 0.907 223 F CB 0.877 39.230 39.000 -1.079 0.000 1.445 223 F HN 2.057 nan 8.300 nan 0.000 0.500 224 A N 0.454 123.045 122.820 -0.381 0.000 2.549 224 A HA 0.484 4.619 4.320 -0.308 0.000 0.297 224 A C -2.453 175.299 177.584 0.280 0.000 0.983 224 A CA -0.648 51.267 52.037 -0.204 0.000 0.654 224 A CB 0.341 19.295 19.000 -0.078 0.000 1.319 224 A HN 1.141 nan 8.150 nan 0.000 0.428 225 F N 1.946 122.012 119.950 0.192 0.000 2.405 225 F HA 0.568 4.918 4.527 -0.296 0.000 0.355 225 F C -0.097 175.814 175.800 0.186 0.000 1.121 225 F CA -0.136 58.025 58.000 0.268 0.000 1.112 225 F CB 1.394 40.564 39.000 0.282 0.000 1.126 225 F HN 0.538 nan 8.300 nan 0.000 0.481 226 T N 5.751 120.573 114.554 0.447 0.000 3.103 226 T HA 0.222 4.387 4.350 -0.308 0.000 0.352 226 T C -2.953 171.755 174.700 0.014 0.000 1.048 226 T CA -1.285 60.863 62.100 0.080 0.000 1.175 226 T CB 1.071 69.996 68.868 0.096 0.000 1.029 226 T HN 0.308 nan 8.240 nan 0.000 0.498 227 P HA 0.278 nan 4.420 nan 0.000 0.286 227 P C -0.564 176.563 177.300 -0.288 0.000 1.321 227 P CA -0.308 62.690 63.100 -0.170 0.000 0.790 227 P CB 0.418 31.917 31.700 -0.335 0.000 0.897 228 H N 1.836 120.805 119.070 -0.167 0.000 2.567 228 H HA 0.748 5.142 4.556 -0.271 0.000 0.345 228 H C -0.075 175.193 175.328 -0.101 0.000 1.169 228 H CA -1.127 54.817 56.048 -0.173 0.000 1.227 228 H CB 2.099 31.806 29.762 -0.091 0.000 1.607 228 H HN 0.478 nan 8.280 nan 0.000 0.534 229 A N 0.704 123.589 122.820 0.109 0.000 2.475 229 A HA 0.743 4.878 4.320 -0.308 0.000 0.281 229 A C -0.954 176.704 177.584 0.123 0.000 1.263 229 A CA -0.459 51.649 52.037 0.119 0.000 0.776 229 A CB 1.107 20.214 19.000 0.177 0.000 1.347 229 A HN 0.806 nan 8.150 nan 0.000 0.443 230 c N -2.089 116.564 118.600 0.088 0.000 3.323 230 c HA 0.628 5.013 4.570 -0.308 0.000 0.324 230 c C 1.668 175.768 174.090 0.016 0.000 1.428 230 c CA 0.236 56.607 56.329 0.070 0.000 1.368 230 c CB 1.163 43.729 42.510 0.093 0.000 1.731 230 c HN 1.037 nan 8.230 nan 0.000 0.455 231 T N -1.992 112.555 114.554 -0.011 0.000 3.055 231 T HA 0.089 4.255 4.350 -0.308 0.000 0.265 231 T C 0.465 175.095 174.700 -0.118 0.000 1.111 231 T CA 0.953 63.024 62.100 -0.047 0.000 1.118 231 T CB -0.380 68.467 68.868 -0.034 0.000 0.909 231 T HN 0.747 nan 8.240 nan 0.000 0.501 232 T N 2.824 117.239 114.554 -0.231 0.000 2.840 232 T HA 0.411 4.576 4.350 -0.308 0.000 0.287 232 T C -0.044 174.484 174.700 -0.287 0.000 0.991 232 T CA -0.904 60.967 62.100 -0.381 0.000 0.964 232 T CB 1.356 69.780 68.868 -0.740 0.000 0.954 232 T HN 0.197 nan 8.240 nan 0.000 0.438 233 N N 2.485 121.122 118.700 -0.106 0.000 2.235 233 N HA 0.052 4.607 4.740 -0.308 0.000 0.231 233 N C -0.386 175.151 175.510 0.045 0.000 1.177 233 N CA -0.160 52.894 53.050 0.006 0.000 0.874 233 N CB 1.146 39.637 38.487 0.006 0.000 1.097 233 N HN 0.712 nan 8.380 nan 0.000 0.518 234 E N 0.539 120.773 120.200 0.057 0.000 2.580 234 E HA 0.036 4.202 4.350 -0.308 0.000 0.248 234 E C -0.920 175.815 176.600 0.225 0.000 1.018 234 E CA -0.971 55.493 56.400 0.106 0.000 0.775 234 E CB 0.186 29.918 29.700 0.053 0.000 1.378 234 E HN 0.134 nan 8.360 nan 0.000 0.401 235 Y N 3.917 124.287 120.300 0.118 0.000 2.617 235 Y HA -0.348 4.018 4.550 -0.306 0.000 0.129 235 Y C -0.669 175.362 175.900 0.217 0.000 1.728 235 Y CA 1.204 59.377 58.100 0.122 0.000 1.326 235 Y CB -0.246 38.268 38.460 0.090 0.000 1.961 235 Y HN 0.646 nan 8.280 nan 0.000 0.273 236 H N 2.944 121.905 119.070 -0.182 0.000 2.812 236 H HA 0.767 5.136 4.556 -0.310 0.000 0.355 236 H C -1.120 174.059 175.328 -0.248 0.000 1.207 236 H CA -1.238 54.752 56.048 -0.096 0.000 1.217 236 H CB 1.007 30.734 29.762 -0.059 0.000 1.874 236 H HN 0.266 nan 8.280 nan 0.000 0.581 237 V N 1.969 121.856 119.914 -0.046 0.000 2.250 237 V HA 0.091 4.027 4.120 -0.308 0.000 0.268 237 V C 0.816 176.873 176.094 -0.062 0.000 1.043 237 V CA -0.792 61.416 62.300 -0.153 0.000 0.814 237 V CB -0.341 31.370 31.823 -0.187 0.000 1.072 237 V HN 0.991 nan 8.190 nan 0.000 0.451 238 c N 2.501 121.025 118.600 -0.126 0.000 2.679 238 c HA 0.544 4.929 4.570 -0.308 0.000 0.417 238 c C 0.196 174.323 174.090 0.062 0.000 1.302 238 c CA -0.335 55.973 56.329 -0.034 0.000 1.973 238 c CB 0.059 42.509 42.510 -0.100 0.000 2.715 238 c HN 0.908 nan 8.230 nan 0.000 0.628 239 E N 2.613 122.861 120.200 0.080 0.000 2.241 239 E HA 0.387 4.552 4.350 -0.308 0.000 0.263 239 E C 0.860 177.460 176.600 0.001 0.000 0.882 239 E CA 0.557 57.014 56.400 0.097 0.000 0.769 239 E CB 1.881 31.692 29.700 0.185 0.000 1.185 239 E HN 1.224 nan 8.360 nan 0.000 0.415 240 T N 0.865 115.391 114.554 -0.047 0.000 12.930 240 T HA -0.437 3.729 4.350 -0.308 0.000 0.400 240 T C 1.578 176.256 174.700 -0.035 0.000 1.463 240 T CA 2.725 64.790 62.100 -0.059 0.000 2.252 240 T CB -2.461 66.361 68.868 -0.077 0.000 2.673 240 T HN 0.682 nan 8.240 nan 0.000 0.523 241 T N 1.788 116.326 114.554 -0.027 0.000 2.946 241 T HA -0.074 4.091 4.350 -0.308 0.000 0.271 241 T C 1.166 175.862 174.700 -0.007 0.000 1.104 241 T CA 1.513 63.603 62.100 -0.016 0.000 1.114 241 T CB -0.843 68.017 68.868 -0.012 0.000 0.867 241 T HN 0.952 nan 8.240 nan 0.000 0.513 242 N N 0.047 118.745 118.700 -0.002 0.000 2.389 242 N HA 0.217 4.772 4.740 -0.308 0.000 0.260 242 N C -0.811 174.698 175.510 -0.001 0.000 1.191 242 N CA -0.424 52.631 53.050 0.008 0.000 0.885 242 N CB -0.010 38.491 38.487 0.022 0.000 1.162 242 N HN 0.291 nan 8.380 nan 0.000 0.512 243 c N 0.600 119.187 118.600 -0.021 0.000 2.351 243 c HA 0.754 5.139 4.570 -0.308 0.000 0.326 243 c C 1.336 175.391 174.090 -0.059 0.000 1.272 243 c CA -0.493 55.807 56.329 -0.047 0.000 1.650 243 c CB 0.859 43.334 42.510 -0.059 0.000 2.257 243 c HN 0.512 nan 8.230 nan 0.000 0.505 244 G N 1.282 110.036 108.800 -0.077 0.000 2.641 244 G HA2 0.716 4.491 3.960 -0.308 0.000 0.239 244 G HA3 0.716 4.491 3.960 -0.308 0.000 0.239 244 G C 0.348 175.159 174.900 -0.149 0.000 1.402 244 G CA 0.393 45.427 45.100 -0.109 0.000 1.046 244 G HN 1.640 nan 8.290 nan 0.000 0.565 245 G N -1.973 106.700 108.800 -0.210 0.000 2.527 245 G HA2 -0.036 3.739 3.960 -0.308 0.000 0.227 245 G HA3 -0.036 3.739 3.960 -0.308 0.000 0.227 245 G C 0.762 175.484 174.900 -0.296 0.000 1.291 245 G CA 0.851 45.817 45.100 -0.223 0.000 0.904 245 G HN 1.294 nan 8.290 nan 0.000 0.577 246 T N -0.414 113.946 114.554 -0.324 0.000 2.990 246 T HA 0.217 4.382 4.350 -0.308 0.000 0.249 246 T C 1.791 176.053 174.700 -0.730 0.000 1.039 246 T CA 1.529 63.282 62.100 -0.578 0.000 1.036 246 T CB 0.138 68.592 68.868 -0.689 0.000 0.994 246 T HN 0.432 nan 8.240 nan 0.000 0.489 247 Y N 2.403 122.487 120.300 -0.360 0.000 2.583 247 Y HA 0.235 4.600 4.550 -0.308 0.000 0.293 247 Y C 1.235 177.016 175.900 -0.197 0.000 1.157 247 Y CA -0.163 57.797 58.100 -0.233 0.000 1.315 247 Y CB -0.037 38.349 38.460 -0.124 0.000 1.021 247 Y HN 0.075 nan 8.280 nan 0.000 0.536 248 S N 0.099 115.737 115.700 -0.102 0.000 2.690 248 S HA 0.086 4.371 4.470 -0.308 0.000 0.291 248 S C 0.983 175.516 174.600 -0.112 0.000 1.138 248 S CA -0.865 57.282 58.200 -0.087 0.000 1.013 248 S CB 1.242 64.391 63.200 -0.084 0.000 1.053 248 S HN 0.269 nan 8.310 nan 0.000 0.539 249 E N 0.850 121.009 120.200 -0.069 0.000 2.153 249 E HA -0.128 4.038 4.350 -0.308 0.000 0.194 249 E C -0.221 176.348 176.600 -0.051 0.000 0.988 249 E CA 1.055 57.424 56.400 -0.052 0.000 0.811 249 E CB -0.192 29.491 29.700 -0.028 0.000 0.746 249 E HN 0.505 nan 8.360 nan 0.000 0.466 250 D N -0.101 120.266 120.400 -0.056 0.000 2.620 250 D HA 0.140 4.596 4.640 -0.308 0.000 0.252 250 D C -0.014 176.210 176.300 -0.127 0.000 1.207 250 D CA -0.471 53.510 54.000 -0.032 0.000 0.884 250 D CB 1.155 41.977 40.800 0.037 0.000 1.262 250 D HN -0.183 nan 8.370 nan 0.000 0.552 251 R N 2.938 123.257 120.500 -0.301 0.000 2.343 251 R HA 0.074 4.229 4.340 -0.308 0.000 0.202 251 R C -0.086 175.661 176.300 -0.922 0.000 1.023 251 R CA 0.613 56.347 56.100 -0.610 0.000 1.084 251 R CB -0.056 29.781 30.300 -0.772 0.000 0.956 251 R HN 0.410 nan 8.270 nan 0.000 0.478 252 F N -2.190 117.741 119.950 -0.032 0.000 2.859 252 F HA 0.340 4.670 4.527 -0.328 0.000 0.324 252 F C 0.944 176.733 175.800 -0.017 0.000 1.158 252 F CA -0.443 57.545 58.000 -0.019 0.000 1.147 252 F CB 0.924 39.913 39.000 -0.018 0.000 1.137 252 F HN -0.023 nan 8.300 nan 0.000 0.516 253 A N 0.387 123.249 122.820 0.071 0.000 2.415 253 A HA 0.658 4.794 4.320 -0.308 0.000 0.248 253 A C 1.213 178.812 177.584 0.025 0.000 1.299 253 A CA 0.484 52.549 52.037 0.047 0.000 0.899 253 A CB -0.800 18.211 19.000 0.018 0.000 0.997 253 A HN 0.353 nan 8.150 nan 0.000 0.506 254 G N -0.493 108.323 108.800 0.028 0.000 3.247 254 G HA2 0.384 4.159 3.960 -0.308 0.000 0.163 254 G HA3 0.384 4.159 3.960 -0.308 0.000 0.163 254 G C 0.623 175.565 174.900 0.069 0.000 1.206 254 G CA -0.186 44.935 45.100 0.036 0.000 0.918 254 G HN 0.183 nan 8.290 nan 0.000 0.625 255 K N -1.450 119.016 120.400 0.110 0.000 2.335 255 K HA 0.249 4.385 4.320 -0.308 0.000 0.195 255 K C 0.303 176.967 176.600 0.107 0.000 1.058 255 K CA -0.032 56.318 56.287 0.104 0.000 0.988 255 K CB 0.469 33.030 32.500 0.101 0.000 0.880 255 K HN 0.202 nan 8.250 nan 0.000 0.513 256 c N 1.622 120.293 118.600 0.119 0.000 2.335 256 c HA 0.302 4.687 4.570 -0.308 0.000 0.363 256 c C -0.035 174.098 174.090 0.071 0.000 1.198 256 c CA -0.736 55.650 56.329 0.094 0.000 2.279 256 c CB 0.946 43.487 42.510 0.052 0.000 2.334 256 c HN 0.298 nan 8.230 nan 0.000 0.559 257 D N 0.615 121.067 120.400 0.088 0.000 2.467 257 D HA 0.441 4.896 4.640 -0.308 0.000 0.220 257 D C 0.458 176.838 176.300 0.134 0.000 1.103 257 D CA -0.055 54.029 54.000 0.139 0.000 0.886 257 D CB 1.137 42.052 40.800 0.192 0.000 1.025 257 D HN 0.629 nan 8.370 nan 0.000 0.514 258 A N 3.456 126.289 122.820 0.021 0.000 2.238 258 A HA 0.010 4.145 4.320 -0.308 0.000 0.208 258 A C 1.330 178.943 177.584 0.048 0.000 1.177 258 A CA 0.564 52.550 52.037 -0.086 0.000 0.804 258 A CB 0.027 18.883 19.000 -0.239 0.000 0.823 258 A HN 0.451 nan 8.150 nan 0.000 0.482 259 N N -1.103 117.735 118.700 0.231 0.000 2.529 259 N HA 0.302 4.857 4.740 -0.308 0.000 0.231 259 N C 0.843 176.255 175.510 -0.163 0.000 1.072 259 N CA 0.799 53.912 53.050 0.105 0.000 0.854 259 N CB 0.074 38.659 38.487 0.164 0.000 1.465 259 N HN 0.448 nan 8.380 nan 0.000 0.452 260 G N 1.206 109.825 108.800 -0.301 0.000 3.772 260 G HA2 -0.312 3.463 3.960 -0.308 0.000 0.339 260 G HA3 -0.312 3.463 3.960 -0.308 0.000 0.339 260 G C 0.253 174.845 174.900 -0.514 0.000 1.036 260 G CA 0.148 44.822 45.100 -0.709 0.000 1.296 260 G HN 0.546 nan 8.290 nan 0.000 0.557 261 c N 4.006 122.305 118.600 -0.501 0.000 2.409 261 c HA 0.366 4.751 4.570 -0.308 0.000 0.398 261 c C 0.786 174.782 174.090 -0.156 0.000 1.507 261 c CA 0.389 56.583 56.329 -0.225 0.000 1.460 261 c CB -1.838 40.530 42.510 -0.237 0.000 2.472 261 c HN 0.937 nan 8.230 nan 0.000 0.614 262 D N 3.955 124.332 120.400 -0.038 0.000 2.392 262 D HA 0.326 4.781 4.640 -0.308 0.000 0.246 262 D C -0.998 175.375 176.300 0.121 0.000 1.013 262 D CA -0.608 53.413 54.000 0.035 0.000 0.993 262 D CB 0.644 41.477 40.800 0.055 0.000 1.219 262 D HN 0.591 nan 8.370 nan 0.000 0.538 263 Y N 0.090 120.420 120.300 0.051 0.000 2.628 263 Y HA 0.243 4.607 4.550 -0.310 0.000 0.354 263 Y C -0.996 174.843 175.900 -0.102 0.000 1.061 263 Y CA -0.925 57.197 58.100 0.036 0.000 1.251 263 Y CB 0.754 39.280 38.460 0.109 0.000 1.098 263 Y HN 0.352 nan 8.280 nan 0.000 0.626 264 N N 6.042 124.602 118.700 -0.232 0.000 2.437 264 N HA 0.263 4.819 4.740 -0.308 0.000 0.243 264 N C -1.937 173.408 175.510 -0.275 0.000 1.041 264 N CA -2.481 50.376 53.050 -0.323 0.000 0.940 264 N CB 1.403 39.797 38.487 -0.155 0.000 1.133 264 N HN 0.233 nan 8.380 nan 0.000 0.506 265 P HA -0.170 nan 4.420 nan 0.000 0.220 265 P C 0.899 178.249 177.300 0.082 0.000 1.148 265 P CA 0.993 64.079 63.100 -0.023 0.000 0.803 265 P CB 0.086 31.888 31.700 0.169 0.000 0.782 266 Y N 1.863 122.188 120.300 0.041 0.000 2.089 266 Y HA -0.141 4.220 4.550 -0.316 0.000 0.282 266 Y C 2.841 178.785 175.900 0.072 0.000 1.139 266 Y CA 1.690 59.835 58.100 0.075 0.000 1.123 266 Y CB -0.791 37.721 38.460 0.087 0.000 0.980 266 Y HN -0.242 nan 8.280 nan 0.000 0.493 267 R N -0.464 120.227 120.500 0.319 0.000 2.241 267 R HA -0.119 4.037 4.340 -0.308 0.000 0.224 267 R C 0.967 177.521 176.300 0.424 0.000 1.101 267 R CA 1.208 57.476 56.100 0.280 0.000 0.995 267 R CB -0.095 30.309 30.300 0.173 0.000 0.870 267 R HN 0.300 nan 8.270 nan 0.000 0.463 268 M N -0.193 119.538 119.600 0.219 0.000 2.549 268 M HA 0.198 4.493 4.480 -0.308 0.000 0.273 268 M C 0.483 176.841 176.300 0.097 0.000 1.213 268 M CA 0.448 55.863 55.300 0.192 0.000 0.976 268 M CB 0.879 33.233 32.600 -0.411 0.000 1.457 268 M HN 0.383 nan 8.290 nan 0.000 0.485 269 G N 2.080 110.897 108.800 0.028 0.000 2.142 269 G HA2 -0.210 3.565 3.960 -0.308 0.000 0.225 269 G HA3 -0.210 3.565 3.960 -0.308 0.000 0.225 269 G C -0.301 174.410 174.900 -0.315 0.000 1.015 269 G CA -0.379 44.491 45.100 -0.383 0.000 0.716 269 G HN 0.580 nan 8.290 nan 0.000 0.508 270 N N 0.307 118.894 118.700 -0.187 0.000 2.727 270 N HA 0.300 4.855 4.740 -0.308 0.000 0.252 270 N C -2.657 172.749 175.510 -0.173 0.000 1.283 270 N CA -1.227 51.740 53.050 -0.138 0.000 0.782 270 N CB 2.312 40.790 38.487 -0.015 0.000 1.199 270 N HN 0.076 nan 8.380 nan 0.000 0.520 271 P HA 0.137 nan 4.420 nan 0.000 0.255 271 P C -0.151 177.024 177.300 -0.208 0.000 1.248 271 P CA 0.647 63.224 63.100 -0.873 0.000 0.807 271 P CB 0.449 31.399 31.700 -1.251 0.000 1.150 272 D N -1.320 119.050 120.400 -0.050 0.000 2.772 272 D HA 0.144 4.599 4.640 -0.308 0.000 0.272 272 D C 0.264 176.644 176.300 0.133 0.000 1.314 272 D CA -0.299 53.722 54.000 0.035 0.000 0.835 272 D CB -0.052 40.742 40.800 -0.009 0.000 1.080 272 D HN 0.084 nan 8.370 nan 0.000 0.482 273 F N 0.234 120.235 119.950 0.084 0.000 2.514 273 F HA 0.206 4.551 4.527 -0.303 0.000 0.281 273 F C -0.406 175.466 175.800 0.120 0.000 1.060 273 F CA 0.098 58.170 58.000 0.119 0.000 1.397 273 F CB 0.516 39.641 39.000 0.208 0.000 1.129 273 F HN -0.161 nan 8.300 nan 0.000 0.620 274 Y N 1.070 121.277 120.300 -0.155 0.000 2.346 274 Y HA 0.596 4.966 4.550 -0.300 0.000 0.332 274 Y C -0.347 175.527 175.900 -0.043 0.000 0.985 274 Y CA -0.332 57.614 58.100 -0.257 0.000 1.112 274 Y CB 1.326 39.870 38.460 0.140 0.000 1.170 274 Y HN 0.375 nan 8.280 nan 0.000 0.447 275 G N 4.255 112.699 108.800 -0.593 0.000 2.350 275 G HA2 0.101 3.876 3.960 -0.308 0.000 0.304 275 G HA3 0.101 3.876 3.960 -0.308 0.000 0.304 275 G C -1.855 172.827 174.900 -0.363 0.000 1.421 275 G CA -1.413 43.463 45.100 -0.374 0.000 0.934 275 G HN 0.577 nan 8.290 nan 0.000 0.632 276 K N 0.343 120.604 120.400 -0.232 0.000 2.504 276 K HA 0.314 4.450 4.320 -0.308 0.000 0.278 276 K C 1.505 178.012 176.600 -0.154 0.000 1.025 276 K CA 1.224 57.399 56.287 -0.186 0.000 1.093 276 K CB 0.428 32.870 32.500 -0.098 0.000 0.873 276 K HN 2.104 nan 8.250 nan 0.000 0.483 277 G N 2.364 111.061 108.800 -0.172 0.000 2.189 277 G HA2 -0.347 3.428 3.960 -0.308 0.000 0.267 277 G HA3 -0.347 3.428 3.960 -0.308 0.000 0.267 277 G C 0.368 175.170 174.900 -0.163 0.000 0.975 277 G CA 0.634 45.649 45.100 -0.142 0.000 0.644 277 G HN 0.588 nan 8.290 nan 0.000 0.537 278 K N -0.500 119.769 120.400 -0.218 0.000 2.462 278 K HA 0.393 4.529 4.320 -0.308 0.000 0.257 278 K C 2.029 178.455 176.600 -0.290 0.000 1.062 278 K CA 0.235 56.390 56.287 -0.221 0.000 0.923 278 K CB -0.088 32.276 32.500 -0.226 0.000 1.210 278 K HN 0.070 nan 8.250 nan 0.000 0.502 279 T N 1.060 115.424 114.554 -0.316 0.000 2.555 279 T HA -0.150 4.016 4.350 -0.308 0.000 0.264 279 T C 0.624 175.040 174.700 -0.473 0.000 1.083 279 T CA 0.990 62.897 62.100 -0.322 0.000 1.179 279 T CB -0.060 68.663 68.868 -0.240 0.000 0.863 279 T HN 0.183 nan 8.240 nan 0.000 0.412 280 L N 3.344 124.043 121.223 -0.872 0.000 2.385 280 L HA 0.268 4.424 4.340 -0.308 0.000 0.285 280 L C -0.374 175.983 176.870 -0.854 0.000 1.125 280 L CA -0.223 54.065 54.840 -0.920 0.000 0.890 280 L CB -0.236 40.985 42.059 -1.397 0.000 1.251 280 L HN 0.297 nan 8.230 nan 0.000 0.445 281 D N 1.974 122.013 120.400 -0.602 0.000 2.277 281 D HA 0.099 4.555 4.640 -0.308 0.000 0.249 281 D C 1.155 177.148 176.300 -0.511 0.000 1.134 281 D CA -0.167 53.542 54.000 -0.485 0.000 0.863 281 D CB 1.306 41.931 40.800 -0.291 0.000 1.143 281 D HN 0.597 nan 8.370 nan 0.000 0.458 282 T N -0.130 114.101 114.554 -0.538 0.000 3.129 282 T HA -0.045 4.120 4.350 -0.308 0.000 0.251 282 T C 1.720 176.309 174.700 -0.184 0.000 1.117 282 T CA 0.399 62.242 62.100 -0.429 0.000 1.034 282 T CB -0.247 68.286 68.868 -0.558 0.000 0.968 282 T HN 0.340 nan 8.240 nan 0.000 0.526 283 S N 0.821 116.420 115.700 -0.169 0.000 2.522 283 S HA 0.129 4.415 4.470 -0.308 0.000 0.227 283 S C 0.733 175.298 174.600 -0.057 0.000 0.986 283 S CA -0.548 57.593 58.200 -0.099 0.000 0.929 283 S CB -0.206 62.939 63.200 -0.091 0.000 0.769 283 S HN 0.560 nan 8.310 nan 0.000 0.529 284 R N 0.570 121.043 120.500 -0.044 0.000 2.750 284 R HA 0.475 4.630 4.340 -0.308 0.000 0.281 284 R C -0.767 175.591 176.300 0.096 0.000 0.972 284 R CA -0.934 55.163 56.100 -0.005 0.000 0.912 284 R CB 1.192 31.474 30.300 -0.031 0.000 1.187 284 R HN 0.085 nan 8.270 nan 0.000 0.464 285 K N 1.531 121.958 120.400 0.045 0.000 2.552 285 K HA -0.015 4.120 4.320 -0.308 0.000 0.276 285 K C -0.798 175.871 176.600 0.115 0.000 0.960 285 K CA 1.055 57.341 56.287 -0.002 0.000 0.961 285 K CB 0.244 32.709 32.500 -0.057 0.000 0.902 285 K HN 0.530 nan 8.250 nan 0.000 0.515 286 F N -2.492 117.364 119.950 -0.157 0.000 2.740 286 F HA 0.229 4.570 4.527 -0.309 0.000 0.312 286 F C -1.337 174.320 175.800 -0.240 0.000 1.121 286 F CA -1.096 56.795 58.000 -0.182 0.000 0.977 286 F CB 0.843 39.715 39.000 -0.213 0.000 1.265 286 F HN 0.239 nan 8.300 nan 0.000 0.443 287 T N 2.390 116.866 114.554 -0.131 0.000 2.867 287 T HA 0.654 4.819 4.350 -0.308 0.000 0.282 287 T C -0.838 173.675 174.700 -0.312 0.000 1.000 287 T CA -0.683 61.209 62.100 -0.347 0.000 1.042 287 T CB 1.829 70.461 68.868 -0.395 0.000 0.973 287 T HN 0.591 nan 8.240 nan 0.000 0.465 288 V N 3.727 123.247 119.914 -0.657 0.000 2.305 288 V HA 0.295 4.231 4.120 -0.308 0.000 0.275 288 V C -0.249 175.487 176.094 -0.597 0.000 1.020 288 V CA -0.818 61.054 62.300 -0.714 0.000 0.811 288 V CB 1.128 32.362 31.823 -0.982 0.000 1.031 288 V HN 0.731 nan 8.190 nan 0.000 0.439 289 V N 3.970 123.464 119.914 -0.700 0.000 2.348 289 V HA 0.497 4.432 4.120 -0.308 0.000 0.270 289 V C 0.560 176.372 176.094 -0.470 0.000 1.037 289 V CA -0.169 61.808 62.300 -0.538 0.000 0.872 289 V CB 1.380 32.810 31.823 -0.655 0.000 1.002 289 V HN 0.886 nan 8.190 nan 0.000 0.464 290 S N 6.728 122.238 115.700 -0.317 0.000 2.449 290 S HA 0.690 4.976 4.470 -0.308 0.000 0.310 290 S C -0.301 173.939 174.600 -0.601 0.000 1.096 290 S CA -1.006 56.961 58.200 -0.388 0.000 1.095 290 S CB 1.220 64.194 63.200 -0.377 0.000 1.007 290 S HN 0.747 nan 8.310 nan 0.000 0.474 291 R N 2.313 122.543 120.500 -0.449 0.000 2.598 291 R HA 0.577 4.733 4.340 -0.308 0.000 0.279 291 R C -1.298 174.726 176.300 -0.459 0.000 0.984 291 R CA -0.706 55.132 56.100 -0.438 0.000 0.999 291 R CB 0.796 31.045 30.300 -0.085 0.000 1.114 291 R HN 0.658 nan 8.270 nan 0.000 0.493 292 F N 0.948 121.011 119.950 0.188 0.000 2.532 292 F HA 0.337 4.675 4.527 -0.314 0.000 0.365 292 F C 0.147 176.040 175.800 0.156 0.000 1.112 292 F CA -0.800 57.322 58.000 0.203 0.000 1.082 292 F CB 1.506 40.631 39.000 0.209 0.000 1.319 292 F HN 0.305 nan 8.300 nan 0.000 0.457 293 E N 1.522 121.903 120.200 0.301 0.000 2.235 293 E HA 0.228 4.393 4.350 -0.308 0.000 0.265 293 E C -0.629 176.109 176.600 0.230 0.000 0.940 293 E CA -1.093 55.437 56.400 0.217 0.000 0.819 293 E CB 2.226 32.020 29.700 0.157 0.000 1.206 293 E HN 0.507 nan 8.360 nan 0.000 0.409 294 E N 1.596 121.906 120.200 0.183 0.000 2.452 294 E HA -0.092 4.073 4.350 -0.308 0.000 0.261 294 E C -0.269 176.463 176.600 0.219 0.000 0.987 294 E CA 0.208 56.722 56.400 0.190 0.000 0.926 294 E CB 0.193 29.974 29.700 0.135 0.000 0.934 294 E HN 0.437 nan 8.360 nan 0.000 0.452 295 N N 1.787 120.690 118.700 0.338 0.000 2.690 295 N HA -0.293 4.262 4.740 -0.308 0.000 0.249 295 N C -0.525 175.038 175.510 0.088 0.000 1.125 295 N CA 1.657 54.884 53.050 0.295 0.000 0.794 295 N CB -1.291 37.237 38.487 0.068 0.000 1.152 295 N HN 0.493 nan 8.380 nan 0.000 0.571 296 K N -0.558 119.998 120.400 0.261 0.000 2.635 296 K HA 0.426 4.561 4.320 -0.308 0.000 0.266 296 K C -1.813 174.937 176.600 0.249 0.000 1.033 296 K CA -0.718 55.666 56.287 0.161 0.000 0.919 296 K CB 0.718 33.266 32.500 0.079 0.000 1.289 296 K HN -0.060 nan 8.250 nan 0.000 0.463 297 L N 2.213 123.599 121.223 0.271 0.000 2.322 297 L HA 0.659 4.815 4.340 -0.308 0.000 0.279 297 L C -0.254 176.784 176.870 0.281 0.000 1.036 297 L CA -0.159 54.865 54.840 0.306 0.000 0.807 297 L CB 1.720 43.899 42.059 0.199 0.000 1.226 297 L HN 0.795 nan 8.230 nan 0.000 0.433 298 S N 2.236 118.115 115.700 0.298 0.000 2.569 298 S HA 0.748 5.034 4.470 -0.308 0.000 0.280 298 S C -1.318 173.378 174.600 0.160 0.000 1.111 298 S CA -0.501 57.820 58.200 0.202 0.000 0.887 298 S CB 1.337 64.606 63.200 0.114 0.000 1.095 298 S HN 0.642 nan 8.310 nan 0.000 0.476 299 Q N 2.856 122.705 119.800 0.083 0.000 2.605 299 Q HA 0.313 4.468 4.340 -0.308 0.000 0.228 299 Q C -2.000 173.921 176.000 -0.132 0.000 0.805 299 Q CA -0.682 55.053 55.803 -0.114 0.000 0.894 299 Q CB 0.598 29.179 28.738 -0.262 0.000 1.469 299 Q HN 0.788 nan 8.270 nan 0.000 0.445 300 Y N 1.591 121.752 120.300 -0.230 0.000 2.568 300 Y HA 0.874 5.238 4.550 -0.310 0.000 0.327 300 Y C -1.329 174.390 175.900 -0.302 0.000 1.163 300 Y CA -0.991 56.984 58.100 -0.208 0.000 1.219 300 Y CB 1.003 39.389 38.460 -0.123 0.000 1.308 300 Y HN 0.280 nan 8.280 nan 0.000 0.503 301 F N 0.596 120.524 119.950 -0.036 0.000 2.613 301 F HA 0.771 5.112 4.527 -0.309 0.000 0.342 301 F C -0.637 175.154 175.800 -0.016 0.000 1.066 301 F CA -1.447 56.477 58.000 -0.127 0.000 1.002 301 F CB 1.610 40.606 39.000 -0.005 0.000 1.319 301 F HN 0.303 nan 8.300 nan 0.000 0.495 302 I N 0.590 121.261 120.570 0.167 0.000 2.644 302 I HA 0.390 4.376 4.170 -0.308 0.000 0.291 302 I C -1.335 174.828 176.117 0.075 0.000 1.180 302 I CA -0.652 60.717 61.300 0.115 0.000 1.040 302 I CB 2.279 40.333 38.000 0.090 0.000 1.255 302 I HN 0.510 nan 8.210 nan 0.000 0.422 303 Q N 3.750 123.591 119.800 0.068 0.000 2.389 303 Q HA 0.325 4.481 4.340 -0.308 0.000 0.277 303 Q C -0.986 175.035 176.000 0.036 0.000 1.082 303 Q CA -0.929 54.894 55.803 0.035 0.000 0.810 303 Q CB 2.523 31.256 28.738 -0.009 0.000 1.374 303 Q HN 0.605 nan 8.270 nan 0.000 0.422 304 D N 0.772 121.182 120.400 0.016 0.000 2.792 304 D HA -0.212 4.243 4.640 -0.308 0.000 0.231 304 D C 0.411 176.730 176.300 0.031 0.000 1.160 304 D CA 1.579 55.588 54.000 0.015 0.000 0.697 304 D CB -0.915 39.890 40.800 0.009 0.000 1.070 304 D HN 1.109 nan 8.370 nan 0.000 0.426 305 G N 0.076 108.900 108.800 0.040 0.000 2.246 305 G HA2 -0.330 3.446 3.960 -0.308 0.000 0.273 305 G HA3 -0.330 3.446 3.960 -0.308 0.000 0.273 305 G C 0.066 175.043 174.900 0.129 0.000 1.055 305 G CA 0.485 45.613 45.100 0.048 0.000 0.851 305 G HN 0.438 nan 8.290 nan 0.000 0.500 306 R N -0.705 119.921 120.500 0.211 0.000 2.604 306 R HA 0.379 4.534 4.340 -0.308 0.000 0.281 306 R C -0.064 176.392 176.300 0.260 0.000 1.020 306 R CA -0.931 55.329 56.100 0.267 0.000 0.899 306 R CB 1.620 31.995 30.300 0.125 0.000 1.205 306 R HN 0.228 nan 8.270 nan 0.000 0.450 307 K N 1.827 122.291 120.400 0.105 0.000 2.168 307 K HA 0.447 4.582 4.320 -0.308 0.000 0.258 307 K C -0.411 176.154 176.600 -0.058 0.000 1.010 307 K CA -0.072 56.010 56.287 -0.342 0.000 0.929 307 K CB 0.703 32.573 32.500 -1.049 0.000 0.998 307 K HN 0.401 nan 8.250 nan 0.000 0.479 308 I N 2.136 122.740 120.570 0.057 0.000 2.610 308 I HA 0.131 4.116 4.170 -0.308 0.000 0.289 308 I C -1.278 175.025 176.117 0.311 0.000 1.163 308 I CA -0.535 60.870 61.300 0.175 0.000 1.044 308 I CB 2.253 40.354 38.000 0.169 0.000 1.251 308 I HN 0.495 nan 8.210 nan 0.000 0.424 309 E N 5.625 125.976 120.200 0.252 0.000 2.158 309 E HA 0.528 4.693 4.350 -0.308 0.000 0.271 309 E C -0.653 176.044 176.600 0.161 0.000 0.911 309 E CA -0.497 56.020 56.400 0.196 0.000 0.767 309 E CB 1.782 31.517 29.700 0.057 0.000 1.120 309 E HN 0.362 nan 8.360 nan 0.000 0.405 310 I N 5.727 126.331 120.570 0.056 0.000 2.752 310 I HA 0.071 4.056 4.170 -0.308 0.000 0.287 310 I C -1.783 174.208 176.117 -0.210 0.000 1.188 310 I CA -1.248 59.848 61.300 -0.340 0.000 1.427 310 I CB 0.538 38.484 38.000 -0.089 0.000 1.365 310 I HN 0.346 nan 8.210 nan 0.000 0.585 311 P HA 0.318 nan 4.420 nan 0.000 0.285 311 P C -2.617 174.716 177.300 0.055 0.000 1.259 311 P CA -1.784 61.274 63.100 -0.069 0.000 0.794 311 P CB 0.528 32.190 31.700 -0.064 0.000 0.940 312 P HA 0.208 nan 4.420 nan 0.000 0.272 312 P C -2.326 175.058 177.300 0.140 0.000 1.254 312 P CA -1.283 61.910 63.100 0.156 0.000 0.795 312 P CB -1.342 30.403 31.700 0.074 0.000 1.022 313 P HA -0.082 nan 4.420 nan 0.000 0.271 313 P C 0.855 178.135 177.300 -0.033 0.000 1.228 313 P CA 0.763 63.904 63.100 0.068 0.000 0.797 313 P CB 0.062 31.840 31.700 0.131 0.000 0.914 314 T N -3.582 110.857 114.554 -0.191 0.000 3.205 314 T HA 0.053 4.218 4.350 -0.308 0.000 0.238 314 T C -0.117 174.513 174.700 -0.117 0.000 0.974 314 T CA -0.265 61.685 62.100 -0.250 0.000 1.246 314 T CB -1.010 67.572 68.868 -0.477 0.000 1.007 314 T HN 0.311 nan 8.240 nan 0.000 0.414 315 W N 4.106 125.428 121.300 0.036 0.000 2.561 315 W HA 0.305 4.782 4.660 -0.305 0.000 0.343 315 W C 0.509 177.042 176.519 0.022 0.000 1.190 315 W CA -0.799 56.571 57.345 0.041 0.000 1.232 315 W CB -0.529 28.981 29.460 0.083 0.000 1.195 315 W HN 0.171 nan 8.180 nan 0.000 0.571 316 E N 1.285 121.608 120.200 0.205 0.000 2.422 316 E HA 0.265 4.430 4.350 -0.308 0.000 0.260 316 E C 1.177 177.848 176.600 0.118 0.000 1.108 316 E CA 1.344 57.818 56.400 0.123 0.000 0.943 316 E CB 1.135 30.884 29.700 0.081 0.000 0.961 316 E HN 0.700 nan 8.360 nan 0.000 0.443 317 G N 1.391 110.235 108.800 0.074 0.000 2.799 317 G HA2 -0.220 3.555 3.960 -0.308 0.000 0.200 317 G HA3 -0.220 3.555 3.960 -0.308 0.000 0.200 317 G C 0.444 175.362 174.900 0.030 0.000 1.206 317 G CA 0.056 45.183 45.100 0.046 0.000 0.827 317 G HN 0.419 nan 8.290 nan 0.000 0.511 318 M N 2.236 121.859 119.600 0.039 0.000 2.207 318 M HA 0.319 4.614 4.480 -0.308 0.000 0.311 318 M C -1.468 174.852 176.300 0.035 0.000 1.127 318 M CA -1.049 54.264 55.300 0.023 0.000 1.181 318 M CB -0.055 32.566 32.600 0.035 0.000 1.409 318 M HN 0.154 nan 8.290 nan 0.000 0.461 319 P HA 0.014 nan 4.420 nan 0.000 0.310 319 P C -0.738 176.583 177.300 0.035 0.000 1.309 319 P CA 0.114 63.229 63.100 0.025 0.000 0.753 319 P CB 0.307 32.017 31.700 0.017 0.000 1.491 320 N N -1.359 117.355 118.700 0.024 0.000 2.644 320 N HA 0.358 4.913 4.740 -0.308 0.000 0.313 320 N C -1.578 173.943 175.510 0.018 0.000 1.863 320 N CA -0.218 52.846 53.050 0.023 0.000 0.918 320 N CB -0.144 38.352 38.487 0.013 0.000 1.320 320 N HN 0.370 nan 8.380 nan 0.000 0.490 321 S N -1.595 114.122 115.700 0.028 0.000 2.604 321 S HA 0.060 4.345 4.470 -0.308 0.000 0.296 321 S C 0.527 175.116 174.600 -0.019 0.000 1.097 321 S CA -0.615 57.586 58.200 0.001 0.000 0.883 321 S CB 0.454 63.644 63.200 -0.017 0.000 1.081 321 S HN 0.148 nan 8.310 nan 0.000 0.448 322 S N 0.391 116.022 115.700 -0.114 0.000 2.547 322 S HA 0.043 4.328 4.470 -0.308 0.000 0.235 322 S C 0.427 174.694 174.600 -0.556 0.000 0.980 322 S CA 0.151 58.051 58.200 -0.500 0.000 0.941 322 S CB -0.655 62.238 63.200 -0.512 0.000 0.763 322 S HN 0.783 nan 8.310 nan 0.000 0.532 323 E N 0.822 120.899 120.200 -0.206 0.000 2.438 323 E HA 0.112 4.278 4.350 -0.308 0.000 0.261 323 E C -0.269 176.292 176.600 -0.066 0.000 1.103 323 E CA 0.194 56.536 56.400 -0.096 0.000 0.959 323 E CB 0.368 30.049 29.700 -0.032 0.000 0.958 323 E HN 0.391 nan 8.360 nan 0.000 0.447 324 I N 3.196 123.778 120.570 0.020 0.000 2.310 324 I HA 0.093 4.078 4.170 -0.308 0.000 0.287 324 I C 0.088 176.227 176.117 0.037 0.000 1.073 324 I CA -0.137 61.209 61.300 0.076 0.000 1.216 324 I CB 0.132 38.172 38.000 0.065 0.000 1.415 324 I HN 0.457 nan 8.210 nan 0.000 0.480 325 T N 2.971 117.460 114.554 -0.107 0.000 2.930 325 T HA 0.432 4.598 4.350 -0.308 0.000 0.290 325 T C -2.162 172.261 174.700 -0.461 0.000 1.052 325 T CA -1.941 59.943 62.100 -0.360 0.000 1.017 325 T CB 2.054 70.816 68.868 -0.177 0.000 1.137 325 T HN 0.102 nan 8.240 nan 0.000 0.511 326 P HA -0.071 nan 4.420 nan 0.000 0.217 326 P C 0.995 178.241 177.300 -0.091 0.000 1.150 326 P CA 1.098 64.010 63.100 -0.314 0.000 0.832 326 P CB 0.024 31.565 31.700 -0.265 0.000 0.787 327 E N -0.346 119.799 120.200 -0.093 0.000 2.152 327 E HA -0.100 4.066 4.350 -0.308 0.000 0.192 327 E C 1.977 178.575 176.600 -0.004 0.000 0.983 327 E CA 0.400 56.780 56.400 -0.032 0.000 0.818 327 E CB -1.283 28.397 29.700 -0.032 0.000 0.758 327 E HN 0.119 nan 8.360 nan 0.000 0.467 328 L N 1.163 122.383 121.223 -0.005 0.000 1.924 328 L HA -0.256 3.899 4.340 -0.308 0.000 0.222 328 L C 1.932 178.833 176.870 0.052 0.000 1.081 328 L CA 2.188 57.049 54.840 0.034 0.000 0.780 328 L CB -0.972 41.132 42.059 0.075 0.000 0.891 328 L HN 0.337 nan 8.230 nan 0.000 0.434 329 c N 0.252 118.938 118.600 0.143 0.000 2.363 329 c HA -0.214 4.172 4.570 -0.308 0.000 0.274 329 c C 3.033 177.291 174.090 0.278 0.000 1.183 329 c CA 1.408 57.898 56.329 0.268 0.000 1.771 329 c CB -1.471 41.362 42.510 0.539 0.000 2.059 329 c HN 0.738 nan 8.230 nan 0.000 0.455 330 S N 0.793 116.624 115.700 0.218 0.000 2.383 330 S HA -0.167 4.119 4.470 -0.308 0.000 0.229 330 S C 1.567 176.233 174.600 0.110 0.000 1.030 330 S CA 1.886 60.196 58.200 0.183 0.000 1.002 330 S CB -0.970 62.284 63.200 0.090 0.000 0.829 330 S HN 0.882 nan 8.310 nan 0.000 0.467 331 T N -1.188 113.386 114.554 0.032 0.000 3.434 331 T HA 0.375 4.540 4.350 -0.308 0.000 0.249 331 T C 0.764 175.381 174.700 -0.138 0.000 1.050 331 T CA 0.016 62.101 62.100 -0.025 0.000 0.952 331 T CB -0.333 68.523 68.868 -0.020 0.000 1.046 331 T HN 0.383 nan 8.240 nan 0.000 0.590 332 M N -0.476 118.999 119.600 -0.208 0.000 2.329 332 M HA 0.451 4.746 4.480 -0.308 0.000 0.281 332 M C -0.326 175.570 176.300 -0.672 0.000 1.088 332 M CA 0.070 55.032 55.300 -0.563 0.000 1.108 332 M CB 0.845 33.078 32.600 -0.612 0.000 1.657 332 M HN 0.243 nan 8.290 nan 0.000 0.579 333 F N 1.043 120.964 119.950 -0.047 0.000 2.963 333 F HA 0.274 4.803 4.527 0.004 0.000 0.321 333 F C -0.290 175.503 175.800 -0.011 0.000 1.234 333 F CA -0.308 57.688 58.000 -0.007 0.000 1.296 333 F CB 0.181 39.189 39.000 0.013 0.000 0.981 333 F HN 0.175 nan 8.300 nan 0.000 0.507 334 D N -2.088 118.337 120.400 0.041 0.000 2.259 334 D HA 0.022 4.477 4.640 -0.308 0.000 0.301 334 D C 1.838 178.130 176.300 -0.013 0.000 1.149 334 D CA 0.308 54.322 54.000 0.023 0.000 1.012 334 D CB 0.016 40.825 40.800 0.015 0.000 1.797 334 D HN -0.006 nan 8.370 nan 0.000 0.513 335 V N 0.643 120.515 119.914 -0.069 0.000 2.331 335 V HA -0.057 3.879 4.120 -0.308 0.000 0.242 335 V C 1.757 177.875 176.094 0.040 0.000 1.034 335 V CA 1.185 63.447 62.300 -0.064 0.000 1.027 335 V CB -0.425 31.312 31.823 -0.145 0.000 0.667 335 V HN 0.049 nan 8.190 nan 0.000 0.457 336 F N 0.423 120.184 119.950 -0.315 0.000 2.367 336 F HA 0.171 4.532 4.527 -0.276 0.000 0.298 336 F C 1.122 176.804 175.800 -0.196 0.000 1.094 336 F CA 0.018 57.826 58.000 -0.320 0.000 1.409 336 F CB -1.424 37.363 39.000 -0.354 0.000 1.064 336 F HN 0.313 nan 8.300 nan 0.000 0.528 337 N N 1.437 120.174 118.700 0.063 0.000 2.643 337 N HA -0.162 4.393 4.740 -0.308 0.000 0.267 337 N C -1.682 173.896 175.510 0.114 0.000 1.158 337 N CA 0.620 53.715 53.050 0.075 0.000 0.684 337 N CB -0.907 37.590 38.487 0.017 0.000 0.879 337 N HN 0.203 nan 8.380 nan 0.000 0.553 338 D N -0.037 120.510 120.400 0.245 0.000 2.581 338 D HA 0.242 4.697 4.640 -0.308 0.000 0.232 338 D C 0.072 176.580 176.300 0.346 0.000 1.143 338 D CA -0.741 53.439 54.000 0.300 0.000 0.881 338 D CB 1.346 42.364 40.800 0.362 0.000 1.500 338 D HN 0.154 nan 8.370 nan 0.000 0.458 339 R N 0.915 121.480 120.500 0.108 0.000 2.504 339 R HA -0.050 4.105 4.340 -0.308 0.000 0.291 339 R C 0.103 176.232 176.300 -0.284 0.000 0.974 339 R CA 0.277 56.293 56.100 -0.140 0.000 1.077 339 R CB 0.043 30.085 30.300 -0.431 0.000 0.926 339 R HN 0.398 nan 8.270 nan 0.000 0.407 340 N N 2.913 121.313 118.700 -0.500 0.000 3.034 340 N HA -0.016 4.539 4.740 -0.308 0.000 0.265 340 N C 0.934 176.133 175.510 -0.518 0.000 1.166 340 N CA -0.379 52.071 53.050 -1.001 0.000 1.081 340 N CB 0.403 38.410 38.487 -0.800 0.000 1.378 340 N HN 0.442 nan 8.380 nan 0.000 0.520 341 R N 1.967 122.274 120.500 -0.321 0.000 2.115 341 R HA -0.081 4.074 4.340 -0.308 0.000 0.226 341 R C 1.454 177.777 176.300 0.038 0.000 1.100 341 R CA 1.323 57.384 56.100 -0.065 0.000 0.980 341 R CB -0.609 29.805 30.300 0.189 0.000 0.875 341 R HN 0.465 nan 8.270 nan 0.000 0.445 342 F N 1.581 121.444 119.950 -0.145 0.000 2.250 342 F HA -0.091 4.240 4.527 -0.326 0.000 0.301 342 F C 1.629 177.391 175.800 -0.063 0.000 1.077 342 F CA 1.693 59.658 58.000 -0.059 0.000 1.348 342 F CB -0.228 38.774 39.000 0.003 0.000 1.040 342 F HN 0.229 nan 8.300 nan 0.000 0.509 343 E N -0.445 119.646 120.200 -0.181 0.000 2.230 343 E HA -0.126 4.040 4.350 -0.308 0.000 0.192 343 E C 1.738 178.242 176.600 -0.160 0.000 0.987 343 E CA 0.422 56.670 56.400 -0.253 0.000 0.841 343 E CB 0.007 29.583 29.700 -0.207 0.000 0.783 343 E HN 0.450 nan 8.360 nan 0.000 0.481 344 E N -0.200 119.934 120.200 -0.110 0.000 2.472 344 E HA -0.116 4.049 4.350 -0.308 0.000 0.200 344 E C 1.514 178.096 176.600 -0.030 0.000 1.046 344 E CA 0.679 57.038 56.400 -0.069 0.000 0.871 344 E CB 0.441 30.105 29.700 -0.062 0.000 0.806 344 E HN 0.174 nan 8.360 nan 0.000 0.533 345 V N -5.432 114.471 119.914 -0.018 0.000 3.528 345 V HA 0.544 4.480 4.120 -0.308 0.000 0.294 345 V C 1.114 177.199 176.094 -0.015 0.000 1.404 345 V CA 0.363 62.675 62.300 0.020 0.000 1.065 345 V CB 0.622 32.509 31.823 0.106 0.000 0.904 345 V HN 0.167 nan 8.190 nan 0.000 0.435 346 G N -1.391 107.364 108.800 -0.076 0.000 2.367 346 G HA2 0.353 4.128 3.960 -0.308 0.000 0.181 346 G HA3 0.353 4.128 3.960 -0.308 0.000 0.181 346 G C 1.112 175.922 174.900 -0.149 0.000 1.000 346 G CA 0.227 45.278 45.100 -0.082 0.000 0.693 346 G HN 2.087 nan 8.290 nan 0.000 0.480 347 G N -0.893 107.719 108.800 -0.313 0.000 2.545 347 G HA2 0.078 3.854 3.960 -0.308 0.000 0.216 347 G HA3 0.078 3.854 3.960 -0.308 0.000 0.216 347 G C 0.422 174.889 174.900 -0.722 0.000 1.314 347 G CA 0.155 44.917 45.100 -0.563 0.000 0.906 347 G HN 1.206 nan 8.290 nan 0.000 0.563 348 F N 0.770 120.384 119.950 -0.559 0.000 2.615 348 F HA 0.235 4.559 4.527 -0.338 0.000 0.297 348 F C 2.535 178.361 175.800 0.044 0.000 1.124 348 F CA 1.673 59.644 58.000 -0.050 0.000 1.451 348 F CB 0.259 39.308 39.000 0.082 0.000 1.103 348 F HN 0.459 nan 8.300 nan 0.000 0.569 349 E N -0.128 120.159 120.200 0.146 0.000 2.216 349 E HA -0.200 3.966 4.350 -0.308 0.000 0.192 349 E C 1.840 178.471 176.600 0.053 0.000 0.988 349 E CA 0.480 56.954 56.400 0.123 0.000 0.834 349 E CB 0.001 29.747 29.700 0.076 0.000 0.772 349 E HN 0.405 nan 8.360 nan 0.000 0.479 350 Q N 0.775 120.581 119.800 0.009 0.000 2.364 350 Q HA -0.107 4.048 4.340 -0.308 0.000 0.207 350 Q C 1.909 177.921 176.000 0.021 0.000 0.970 350 Q CA 0.594 56.401 55.803 0.008 0.000 0.888 350 Q CB -0.083 28.651 28.738 -0.006 0.000 0.951 350 Q HN 0.198 nan 8.270 nan 0.000 0.469 351 L N -0.206 121.020 121.223 0.006 0.000 2.209 351 L HA 0.064 4.219 4.340 -0.308 0.000 0.207 351 L C 0.955 177.784 176.870 -0.068 0.000 1.094 351 L CA 1.712 56.508 54.840 -0.074 0.000 0.790 351 L CB -0.419 41.459 42.059 -0.301 0.000 0.932 351 L HN 0.251 nan 8.230 nan 0.000 0.447 352 N N -0.538 118.163 118.700 0.001 0.000 2.331 352 N HA -0.127 4.428 4.740 -0.308 0.000 0.180 352 N C 1.488 177.018 175.510 0.032 0.000 1.019 352 N CA 1.333 54.414 53.050 0.051 0.000 0.881 352 N CB -0.475 38.077 38.487 0.108 0.000 0.972 352 N HN 0.475 nan 8.380 nan 0.000 0.435 353 N N 0.488 119.202 118.700 0.023 0.000 2.069 353 N HA -0.142 4.414 4.740 -0.308 0.000 0.191 353 N C 1.788 177.301 175.510 0.004 0.000 1.031 353 N CA 1.056 54.114 53.050 0.014 0.000 0.852 353 N CB -0.114 38.378 38.487 0.009 0.000 1.018 353 N HN 0.286 nan 8.380 nan 0.000 0.423 354 A N 1.700 124.518 122.820 -0.003 0.000 1.855 354 A HA -0.072 4.063 4.320 -0.308 0.000 0.215 354 A C 2.096 179.664 177.584 -0.028 0.000 1.191 354 A CA 0.877 52.907 52.037 -0.012 0.000 0.613 354 A CB -0.804 18.188 19.000 -0.014 0.000 0.829 354 A HN 0.195 nan 8.150 nan 0.000 0.442 355 L N -1.140 120.065 121.223 -0.031 0.000 2.263 355 L HA -0.112 4.044 4.340 -0.308 0.000 0.216 355 L C 1.820 178.681 176.870 -0.015 0.000 1.111 355 L CA 1.107 55.925 54.840 -0.037 0.000 0.773 355 L CB -0.376 41.691 42.059 0.013 0.000 0.906 355 L HN 0.367 nan 8.230 nan 0.000 0.439 356 R N 0.053 120.555 120.500 0.004 0.000 3.863 356 R HA 0.271 4.427 4.340 -0.308 0.000 0.304 356 R C -1.157 175.143 176.300 -0.001 0.000 1.485 356 R CA -0.168 55.941 56.100 0.016 0.000 1.355 356 R CB 0.193 30.513 30.300 0.032 0.000 1.457 356 R HN -0.049 nan 8.270 nan 0.000 0.669 357 V N 1.562 121.460 119.914 -0.026 0.000 2.531 357 V HA 0.341 4.277 4.120 -0.308 0.000 0.301 357 V C -2.319 173.743 176.094 -0.054 0.000 1.034 357 V CA -2.633 59.650 62.300 -0.028 0.000 0.865 357 V CB 1.911 33.722 31.823 -0.021 0.000 0.995 357 V HN 0.259 nan 8.190 nan 0.000 0.424 358 P HA 0.126 nan 4.420 nan 0.000 0.257 358 P C -0.325 176.942 177.300 -0.056 0.000 1.189 358 P CA 0.762 63.829 63.100 -0.055 0.000 0.780 358 P CB 0.111 31.790 31.700 -0.036 0.000 0.772 359 M N 1.968 121.500 119.600 -0.113 0.000 2.654 359 M HA 0.415 4.711 4.480 -0.308 0.000 0.310 359 M C -0.264 176.108 176.300 0.120 0.000 1.211 359 M CA -1.202 54.070 55.300 -0.046 0.000 0.947 359 M CB 1.699 34.227 32.600 -0.121 0.000 1.647 359 M HN -0.118 nan 8.290 nan 0.000 0.481 360 V N 2.465 122.472 119.914 0.155 0.000 2.347 360 V HA 0.262 4.197 4.120 -0.308 0.000 0.280 360 V C -0.319 175.857 176.094 0.137 0.000 1.021 360 V CA -0.724 61.658 62.300 0.135 0.000 0.847 360 V CB 1.444 33.174 31.823 -0.154 0.000 0.990 360 V HN 0.650 nan 8.190 nan 0.000 0.444 361 L N 7.379 128.679 121.223 0.129 0.000 2.500 361 L HA 0.298 4.453 4.340 -0.308 0.000 0.272 361 L C -0.227 176.410 176.870 -0.387 0.000 1.149 361 L CA 0.707 55.269 54.840 -0.463 0.000 0.897 361 L CB 0.574 42.235 42.059 -0.663 0.000 1.178 361 L HN 0.465 nan 8.230 nan 0.000 0.473 362 V N 6.519 126.104 119.914 -0.548 0.000 2.630 362 V HA 0.550 4.486 4.120 -0.308 0.000 0.305 362 V C 0.151 175.899 176.094 -0.577 0.000 1.046 362 V CA -0.591 61.412 62.300 -0.495 0.000 0.934 362 V CB 1.803 33.063 31.823 -0.938 0.000 1.003 362 V HN 0.780 nan 8.190 nan 0.000 0.451 363 M N 3.634 122.987 119.600 -0.411 0.000 2.378 363 M HA 0.689 4.985 4.480 -0.308 0.000 0.289 363 M C -0.992 175.260 176.300 -0.080 0.000 1.136 363 M CA -0.253 54.795 55.300 -0.420 0.000 0.917 363 M CB 2.565 34.769 32.600 -0.660 0.000 1.669 363 M HN 0.829 nan 8.290 nan 0.000 0.461 364 S N 1.988 117.812 115.700 0.208 0.000 2.597 364 S HA 0.760 5.046 4.470 -0.308 0.000 0.274 364 S C -1.511 173.488 174.600 0.665 0.000 1.132 364 S CA -0.938 57.522 58.200 0.433 0.000 0.835 364 S CB 1.705 65.178 63.200 0.456 0.000 1.092 364 S HN 0.752 nan 8.310 nan 0.000 0.457 365 I N 2.529 123.475 120.570 0.627 0.000 2.545 365 I HA 0.904 4.889 4.170 -0.308 0.000 0.292 365 I C -1.695 174.795 176.117 0.621 0.000 1.040 365 I CA 0.042 61.616 61.300 0.457 0.000 1.068 365 I CB 1.368 39.581 38.000 0.354 0.000 1.251 365 I HN 0.938 nan 8.210 nan 0.000 0.424 366 W N 4.756 126.222 121.300 0.275 0.000 3.138 366 W HA 0.362 4.833 4.660 -0.315 0.000 0.332 366 W C -2.368 174.300 176.519 0.247 0.000 1.090 366 W CA -0.941 56.617 57.345 0.355 0.000 1.091 366 W CB 0.015 29.689 29.460 0.357 0.000 1.445 366 W HN 0.634 nan 8.180 nan 0.000 0.559 367 D N -0.247 120.527 120.400 0.624 0.000 2.414 367 D HA 0.441 4.897 4.640 -0.308 0.000 0.241 367 D C -1.345 175.322 176.300 0.611 0.000 1.008 367 D CA -0.406 53.841 54.000 0.411 0.000 1.001 367 D CB 2.112 43.150 40.800 0.398 0.000 1.277 367 D HN 0.165 nan 8.370 nan 0.000 0.538 368 D N -1.301 119.340 120.400 0.401 0.000 2.460 368 D HA 0.220 4.675 4.640 -0.308 0.000 0.232 368 D C -0.295 176.168 176.300 0.272 0.000 1.079 368 D CA -0.447 53.818 54.000 0.443 0.000 0.864 368 D CB 0.506 41.565 40.800 0.432 0.000 1.048 368 D HN 0.424 nan 8.370 nan 0.000 0.523 369 H N 1.994 121.126 119.070 0.102 0.000 2.547 369 H HA 0.049 4.420 4.556 -0.309 0.000 0.272 369 H C 0.800 176.070 175.328 -0.097 0.000 0.989 369 H CA 0.937 56.963 56.048 -0.037 0.000 1.214 369 H CB 0.188 29.858 29.762 -0.153 0.000 1.389 369 H HN 0.535 nan 8.280 nan 0.000 0.577 370 Y N -0.885 119.511 120.300 0.161 0.000 2.230 370 Y HA 0.268 4.635 4.550 -0.305 0.000 0.294 370 Y C 1.695 177.658 175.900 0.104 0.000 1.120 370 Y CA 0.574 58.714 58.100 0.068 0.000 1.129 370 Y CB 0.661 39.093 38.460 -0.046 0.000 1.040 370 Y HN 0.149 nan 8.280 nan 0.000 0.519 371 A N -0.533 122.473 122.820 0.309 0.000 2.676 371 A HA 0.247 4.382 4.320 -0.308 0.000 0.258 371 A C 0.025 177.771 177.584 0.269 0.000 0.898 371 A CA -0.243 51.964 52.037 0.282 0.000 1.087 371 A CB -1.090 18.036 19.000 0.210 0.000 1.214 371 A HN 0.567 nan 8.150 nan 0.000 0.474 372 N N -0.796 118.030 118.700 0.209 0.000 2.608 372 N HA -0.326 4.230 4.740 -0.308 0.000 0.246 372 N C 0.631 176.165 175.510 0.041 0.000 1.162 372 N CA 0.994 54.115 53.050 0.118 0.000 0.736 372 N CB -1.091 37.443 38.487 0.078 0.000 1.078 372 N HN 0.923 nan 8.380 nan 0.000 0.554 373 M N -2.332 117.304 119.600 0.060 0.000 2.939 373 M HA -0.264 4.032 4.480 -0.308 0.000 0.194 373 M C 0.583 176.548 176.300 -0.559 0.000 0.617 373 M CA 0.891 55.936 55.300 -0.424 0.000 0.734 373 M CB -1.187 31.182 32.600 -0.386 0.000 2.637 373 M HN 0.352 nan 8.290 nan 0.000 0.316 374 L N -0.373 120.749 121.223 -0.169 0.000 2.189 374 L HA -0.199 3.956 4.340 -0.308 0.000 0.214 374 L C 2.270 179.121 176.870 -0.031 0.000 1.097 374 L CA 2.133 56.952 54.840 -0.036 0.000 0.764 374 L CB -0.881 41.292 42.059 0.190 0.000 0.900 374 L HN 0.828 nan 8.230 nan 0.000 0.436 375 W N -0.615 120.604 121.300 -0.136 0.000 2.523 375 W HA -0.020 4.448 4.660 -0.319 0.000 0.278 375 W C 1.927 178.374 176.519 -0.120 0.000 1.236 375 W CA 0.116 57.367 57.345 -0.155 0.000 1.306 375 W CB -0.651 28.555 29.460 -0.424 0.000 1.101 375 W HN 0.105 nan 8.180 nan 0.000 0.577 376 L N 2.926 123.351 121.223 -1.330 0.000 2.102 376 L HA -0.002 4.153 4.340 -0.308 0.000 0.202 376 L C 1.060 177.588 176.870 -0.570 0.000 1.076 376 L CA 2.683 56.806 54.840 -1.195 0.000 0.761 376 L CB -0.889 40.198 42.059 -1.620 0.000 0.921 376 L HN -0.028 nan 8.230 nan 0.000 0.444 377 D N -2.413 117.697 120.400 -0.484 0.000 2.513 377 D HA 0.249 4.704 4.640 -0.308 0.000 0.222 377 D C 0.686 176.809 176.300 -0.296 0.000 1.210 377 D CA 0.214 54.033 54.000 -0.301 0.000 0.825 377 D CB 0.402 41.098 40.800 -0.173 0.000 1.037 377 D HN 0.214 nan 8.370 nan 0.000 0.506 378 S N -0.779 114.762 115.700 -0.266 0.000 3.952 378 S HA 0.570 4.855 4.470 -0.308 0.000 0.293 378 S C -1.527 172.999 174.600 -0.122 0.000 1.090 378 S CA -0.776 57.307 58.200 -0.194 0.000 1.264 378 S CB 0.547 63.681 63.200 -0.109 0.000 1.393 378 S HN 0.069 nan 8.310 nan 0.000 0.757 379 I N 2.229 122.783 120.570 -0.027 0.000 2.437 379 I HA 0.356 4.341 4.170 -0.308 0.000 0.279 379 I C -1.721 174.465 176.117 0.114 0.000 1.028 379 I CA -0.336 60.983 61.300 0.031 0.000 1.142 379 I CB 1.330 39.336 38.000 0.010 0.000 1.266 379 I HN 0.603 nan 8.210 nan 0.000 0.461 380 Y N 9.626 129.938 120.300 0.019 0.000 2.328 380 Y HA 0.568 4.927 4.550 -0.318 0.000 0.336 380 Y C -2.627 173.293 175.900 0.034 0.000 0.960 380 Y CA -2.068 56.067 58.100 0.058 0.000 1.134 380 Y CB 1.745 40.297 38.460 0.153 0.000 1.166 380 Y HN 0.340 nan 8.280 nan 0.000 0.464 381 P HA 0.401 nan 4.420 nan 0.000 0.280 381 P C -2.590 174.627 177.300 -0.138 0.000 1.272 381 P CA -2.003 60.889 63.100 -0.346 0.000 0.819 381 P CB 1.130 32.568 31.700 -0.436 0.000 1.122 382 P HA 0.062 nan 4.420 nan 0.000 0.267 382 P C 0.924 178.193 177.300 -0.052 0.000 1.289 382 P CA 0.200 63.268 63.100 -0.052 0.000 0.866 382 P CB 0.023 31.705 31.700 -0.029 0.000 1.309 383 E N 1.324 121.483 120.200 -0.068 0.000 2.065 383 E HA -0.222 3.944 4.350 -0.308 0.000 0.201 383 E C 1.376 177.952 176.600 -0.041 0.000 1.016 383 E CA 1.278 57.646 56.400 -0.053 0.000 0.818 383 E CB -0.517 29.146 29.700 -0.062 0.000 0.749 383 E HN 0.250 nan 8.360 nan 0.000 0.453 384 K N 0.386 120.758 120.400 -0.047 0.000 2.362 384 K HA 0.034 4.169 4.320 -0.308 0.000 0.203 384 K C 0.610 177.188 176.600 -0.038 0.000 1.198 384 K CA 0.624 56.888 56.287 -0.038 0.000 0.908 384 K CB 0.687 33.163 32.500 -0.040 0.000 1.236 384 K HN 0.319 nan 8.250 nan 0.000 0.487 385 E N -0.694 119.476 120.200 -0.050 0.000 4.365 385 E HA -0.365 3.800 4.350 -0.308 0.000 0.209 385 E C 0.769 177.343 176.600 -0.043 0.000 1.515 385 E CA 0.971 57.341 56.400 -0.051 0.000 2.510 385 E CB -1.450 28.230 29.700 -0.033 0.000 2.124 385 E HN 0.281 nan 8.360 nan 0.000 0.439 386 G N -0.281 108.504 108.800 -0.026 0.000 2.377 386 G HA2 -0.406 3.370 3.960 -0.308 0.000 0.250 386 G HA3 -0.406 3.370 3.960 -0.308 0.000 0.250 386 G C 0.195 175.083 174.900 -0.019 0.000 1.039 386 G CA 1.144 46.243 45.100 -0.001 0.000 0.625 386 G HN 0.756 nan 8.290 nan 0.000 0.526 387 Q N 1.392 121.138 119.800 -0.091 0.000 2.382 387 Q HA 0.522 4.677 4.340 -0.308 0.000 0.229 387 Q C -2.362 173.409 176.000 -0.382 0.000 1.006 387 Q CA -1.805 53.889 55.803 -0.181 0.000 0.916 387 Q CB 0.188 28.832 28.738 -0.156 0.000 1.235 387 Q HN 0.190 nan 8.270 nan 0.000 0.512 388 P HA -0.122 nan 4.420 nan 0.000 0.261 388 P C 0.490 177.057 177.300 -1.222 0.000 1.165 388 P CA 1.796 64.200 63.100 -1.160 0.000 0.759 388 P CB 0.127 31.355 31.700 -0.787 0.000 0.772 389 G N 2.391 110.080 108.800 -1.851 0.000 2.184 389 G HA2 -0.322 3.453 3.960 -0.308 0.000 0.264 389 G HA3 -0.322 3.453 3.960 -0.308 0.000 0.264 389 G C 1.070 175.635 174.900 -0.559 0.000 0.975 389 G CA 0.512 44.603 45.100 -1.682 0.000 0.642 389 G HN 0.710 nan 8.290 nan 0.000 0.536 390 A N 0.220 122.824 122.820 -0.361 0.000 1.878 390 A HA 0.676 4.812 4.320 -0.308 0.000 0.213 390 A C 1.902 179.465 177.584 -0.034 0.000 1.192 390 A CA 1.796 53.755 52.037 -0.130 0.000 0.619 390 A CB -0.451 18.489 19.000 -0.100 0.000 0.837 390 A HN 2.066 nan 8.150 nan 0.000 0.446 391 A N -0.054 122.763 122.820 -0.006 0.000 2.476 391 A HA 0.462 4.597 4.320 -0.308 0.000 0.275 391 A C 0.838 178.508 177.584 0.143 0.000 1.133 391 A CA -0.013 52.097 52.037 0.121 0.000 0.797 391 A CB -0.224 18.941 19.000 0.275 0.000 1.081 391 A HN 0.512 nan 8.150 nan 0.000 0.510 392 R N 1.708 122.188 120.500 -0.034 0.000 2.517 392 R HA 0.360 4.516 4.340 -0.308 0.000 0.265 392 R C 0.769 176.724 176.300 -0.577 0.000 0.921 392 R CA 0.587 56.609 56.100 -0.129 0.000 1.054 392 R CB 1.246 31.509 30.300 -0.060 0.000 1.340 392 R HN 0.879 nan 8.270 nan 0.000 0.551 393 G N -0.806 107.420 108.800 -0.956 0.000 2.430 393 G HA2 0.080 3.856 3.960 -0.308 0.000 0.300 393 G HA3 0.080 3.856 3.960 -0.308 0.000 0.300 393 G C -1.412 173.042 174.900 -0.743 0.000 1.330 393 G CA -0.463 43.914 45.100 -1.206 0.000 0.813 393 G HN -0.064 nan 8.290 nan 0.000 0.487 394 D N -0.426 119.705 120.400 -0.449 0.000 2.501 394 D HA 0.241 4.696 4.640 -0.308 0.000 0.224 394 D C 0.340 176.478 176.300 -0.269 0.000 1.202 394 D CA 0.015 53.888 54.000 -0.212 0.000 0.829 394 D CB 0.354 41.105 40.800 -0.081 0.000 1.023 394 D HN 0.323 nan 8.370 nan 0.000 0.499 395 c N 1.800 120.221 118.600 -0.298 0.000 2.604 395 c HA 0.304 4.689 4.570 -0.308 0.000 0.396 395 c C -1.806 172.191 174.090 -0.155 0.000 1.282 395 c CA -1.012 55.160 56.329 -0.262 0.000 2.292 395 c CB 0.847 43.227 42.510 -0.216 0.000 2.633 395 c HN 0.230 nan 8.230 nan 0.000 0.620 396 P HA 0.245 nan 4.420 nan 0.000 0.276 396 P C 0.366 177.642 177.300 -0.040 0.000 1.261 396 P CA -0.074 62.984 63.100 -0.069 0.000 0.800 396 P CB 0.319 31.985 31.700 -0.056 0.000 1.066 397 T N -3.506 111.036 114.554 -0.020 0.000 3.148 397 T HA 0.006 4.171 4.350 -0.308 0.000 0.253 397 T C 0.774 175.479 174.700 0.008 0.000 1.134 397 T CA 0.651 62.751 62.100 -0.000 0.000 1.051 397 T CB -0.400 68.468 68.868 0.001 0.000 0.959 397 T HN 0.382 nan 8.240 nan 0.000 0.525 398 D N 1.358 121.759 120.400 0.002 0.000 2.431 398 D HA 0.126 4.581 4.640 -0.308 0.000 0.213 398 D C 0.260 176.566 176.300 0.009 0.000 1.130 398 D CA -0.030 53.976 54.000 0.010 0.000 0.834 398 D CB 0.606 41.411 40.800 0.010 0.000 0.985 398 D HN 0.345 nan 8.370 nan 0.000 0.504 399 S N -1.282 114.417 115.700 -0.002 0.000 2.565 399 S HA 0.469 4.755 4.470 -0.308 0.000 0.274 399 S C 1.165 175.762 174.600 -0.005 0.000 1.309 399 S CA 0.858 59.051 58.200 -0.011 0.000 1.043 399 S CB 1.333 64.508 63.200 -0.042 0.000 0.939 399 S HN 0.360 nan 8.310 nan 0.000 0.504 400 G N 2.247 111.044 108.800 -0.005 0.000 2.232 400 G HA2 -0.231 3.545 3.960 -0.308 0.000 0.226 400 G HA3 -0.231 3.545 3.960 -0.308 0.000 0.226 400 G C 0.069 174.973 174.900 0.007 0.000 0.996 400 G CA -0.144 44.953 45.100 -0.005 0.000 0.626 400 G HN 1.268 nan 8.290 nan 0.000 0.509 401 V N 3.060 122.979 119.914 0.007 0.000 2.441 401 V HA 0.091 4.026 4.120 -0.308 0.000 0.279 401 V C 0.102 176.178 176.094 -0.030 0.000 0.990 401 V CA 0.368 62.657 62.300 -0.018 0.000 1.116 401 V CB 0.544 32.367 31.823 -0.001 0.000 0.977 401 V HN 0.167 nan 8.190 nan 0.000 0.470 402 P HA -0.315 nan 4.420 nan 0.000 0.216 402 P C 1.600 178.893 177.300 -0.012 0.000 1.151 402 P CA 2.530 65.546 63.100 -0.140 0.000 0.953 402 P CB 0.122 31.365 31.700 -0.762 0.000 0.789 403 A N -1.163 121.634 122.820 -0.039 0.000 2.067 403 A HA -0.215 3.921 4.320 -0.308 0.000 0.219 403 A C 2.213 179.819 177.584 0.036 0.000 1.158 403 A CA 1.642 53.690 52.037 0.018 0.000 0.661 403 A CB -1.126 17.887 19.000 0.022 0.000 0.801 403 A HN 0.226 nan 8.150 nan 0.000 0.452 404 E N -0.399 119.821 120.200 0.034 0.000 2.107 404 E HA -0.105 4.061 4.350 -0.308 0.000 0.191 404 E C 1.946 178.603 176.600 0.095 0.000 0.982 404 E CA 1.439 57.870 56.400 0.052 0.000 0.809 404 E CB -0.002 29.721 29.700 0.038 0.000 0.756 404 E HN 0.566 nan 8.360 nan 0.000 0.459 405 V N -1.705 118.282 119.914 0.123 0.000 2.725 405 V HA -0.012 3.923 4.120 -0.308 0.000 0.247 405 V C 1.696 177.979 176.094 0.316 0.000 1.058 405 V CA 1.007 63.428 62.300 0.202 0.000 1.080 405 V CB -0.382 31.544 31.823 0.172 0.000 0.713 405 V HN 0.066 nan 8.190 nan 0.000 0.465 406 E N 1.495 121.850 120.200 0.258 0.000 2.204 406 E HA -0.050 4.115 4.350 -0.308 0.000 0.195 406 E C 2.166 178.815 176.600 0.080 0.000 0.990 406 E CA 1.341 57.823 56.400 0.138 0.000 0.821 406 E CB -0.221 29.453 29.700 -0.043 0.000 0.750 406 E HN 0.710 nan 8.360 nan 0.000 0.477 407 A N 0.926 123.799 122.820 0.088 0.000 2.147 407 A HA -0.099 4.037 4.320 -0.308 0.000 0.211 407 A C 1.978 179.603 177.584 0.068 0.000 1.160 407 A CA 0.567 52.635 52.037 0.052 0.000 0.781 407 A CB -0.053 18.967 19.000 0.033 0.000 0.842 407 A HN 0.266 nan 8.150 nan 0.000 0.475 408 Q N -2.700 117.186 119.800 0.143 0.000 2.373 408 Q HA 0.247 4.402 4.340 -0.308 0.000 0.210 408 Q C -0.416 175.653 176.000 0.116 0.000 0.913 408 Q CA 0.444 56.332 55.803 0.142 0.000 0.911 408 Q CB 0.071 28.954 28.738 0.242 0.000 1.040 408 Q HN 0.349 nan 8.270 nan 0.000 0.521 409 F N 1.307 121.339 119.950 0.137 0.000 2.564 409 F HA 0.435 4.779 4.527 -0.305 0.000 0.329 409 F C -2.243 173.710 175.800 0.256 0.000 1.458 409 F CA -2.331 55.764 58.000 0.158 0.000 1.117 409 F CB 2.052 41.130 39.000 0.131 0.000 1.383 409 F HN 0.052 nan 8.300 nan 0.000 0.571 410 P HA 0.009 nan 4.420 nan 0.000 0.241 410 P C 0.322 177.732 177.300 0.183 0.000 1.191 410 P CA 0.910 64.110 63.100 0.168 0.000 0.771 410 P CB 0.300 32.022 31.700 0.037 0.000 0.929 411 D N -0.787 119.715 120.400 0.171 0.000 2.463 411 D HA 0.229 4.685 4.640 -0.308 0.000 0.224 411 D C 0.493 176.910 176.300 0.195 0.000 1.174 411 D CA -0.173 53.913 54.000 0.144 0.000 0.829 411 D CB -0.283 40.555 40.800 0.063 0.000 0.993 411 D HN 0.021 nan 8.370 nan 0.000 0.497 412 A N 1.283 124.279 122.820 0.294 0.000 2.445 412 A HA 0.452 4.587 4.320 -0.308 0.000 0.242 412 A C 0.309 178.007 177.584 0.189 0.000 1.075 412 A CA -0.045 52.130 52.037 0.230 0.000 0.777 412 A CB 0.331 19.444 19.000 0.188 0.000 1.013 412 A HN 0.218 nan 8.150 nan 0.000 0.493 413 Q N 0.638 120.493 119.800 0.092 0.000 2.386 413 Q HA 0.552 4.708 4.340 -0.308 0.000 0.274 413 Q C -2.203 173.784 176.000 -0.022 0.000 1.011 413 Q CA -0.761 55.088 55.803 0.077 0.000 0.867 413 Q CB 1.587 30.374 28.738 0.081 0.000 1.409 413 Q HN 0.741 nan 8.270 nan 0.000 0.395 414 V N 2.908 122.793 119.914 -0.048 0.000 2.427 414 V HA 0.559 4.494 4.120 -0.308 0.000 0.286 414 V C -0.993 174.881 176.094 -0.367 0.000 1.034 414 V CA -0.408 61.724 62.300 -0.279 0.000 0.893 414 V CB 1.544 33.145 31.823 -0.369 0.000 0.982 414 V HN 0.650 nan 8.190 nan 0.000 0.452 415 V N 8.571 128.220 119.914 -0.442 0.000 2.284 415 V HA 0.520 4.455 4.120 -0.308 0.000 0.274 415 V C -0.879 175.042 176.094 -0.289 0.000 1.023 415 V CA -0.597 61.544 62.300 -0.264 0.000 0.808 415 V CB 0.685 32.433 31.823 -0.124 0.000 1.035 415 V HN 0.923 nan 8.190 nan 0.000 0.445 416 W N 4.868 126.186 121.300 0.031 0.000 2.261 416 W HA 0.698 5.171 4.660 -0.311 0.000 0.323 416 W C 0.679 177.219 176.519 0.035 0.000 1.243 416 W CA 0.169 57.537 57.345 0.037 0.000 1.210 416 W CB 1.129 30.574 29.460 -0.025 0.000 1.149 416 W HN 0.708 nan 8.180 nan 0.000 0.562 417 S N 1.219 117.092 115.700 0.288 0.000 2.688 417 S HA 0.422 4.707 4.470 -0.308 0.000 0.275 417 S C -0.323 174.411 174.600 0.223 0.000 1.175 417 S CA -0.950 57.365 58.200 0.193 0.000 0.818 417 S CB 1.166 64.427 63.200 0.102 0.000 1.157 417 S HN 0.599 nan 8.310 nan 0.000 0.482 418 N N 0.401 119.209 118.700 0.179 0.000 2.650 418 N HA -0.126 4.429 4.740 -0.308 0.000 0.272 418 N C -1.022 174.643 175.510 0.258 0.000 1.058 418 N CA 0.692 53.856 53.050 0.191 0.000 0.765 418 N CB -1.344 37.254 38.487 0.185 0.000 0.902 418 N HN 0.668 nan 8.380 nan 0.000 0.551 419 I N 2.341 123.076 120.570 0.275 0.000 2.312 419 I HA 0.217 4.203 4.170 -0.308 0.000 0.291 419 I C 0.836 177.203 176.117 0.418 0.000 1.031 419 I CA -0.236 61.265 61.300 0.336 0.000 1.293 419 I CB 0.713 38.879 38.000 0.278 0.000 1.403 419 I HN 0.070 nan 8.210 nan 0.000 0.484 420 R N 5.608 126.354 120.500 0.410 0.000 2.837 420 R HA 0.681 4.836 4.340 -0.308 0.000 0.271 420 R C -1.563 175.079 176.300 0.571 0.000 0.993 420 R CA -0.892 55.435 56.100 0.378 0.000 0.931 420 R CB 2.889 33.266 30.300 0.128 0.000 1.206 420 R HN 0.402 nan 8.270 nan 0.000 0.474 421 F N 0.166 120.340 119.950 0.373 0.000 2.651 421 F HA 0.571 4.912 4.527 -0.310 0.000 0.329 421 F C -0.592 175.393 175.800 0.308 0.000 1.186 421 F CA 0.053 58.330 58.000 0.462 0.000 1.046 421 F CB 1.986 41.542 39.000 0.926 0.000 1.296 421 F HN 0.682 nan 8.300 nan 0.000 0.497 422 G N 4.384 113.052 108.800 -0.220 0.000 2.500 422 G HA2 0.493 4.268 3.960 -0.308 0.000 0.299 422 G HA3 0.493 4.268 3.960 -0.308 0.000 0.299 422 G C -3.344 171.435 174.900 -0.201 0.000 1.242 422 G CA -0.965 44.060 45.100 -0.125 0.000 0.859 422 G HN 0.312 nan 8.290 nan 0.000 0.481 423 P HA 0.319 nan 4.420 nan 0.000 0.272 423 P C -0.035 177.244 177.300 -0.036 0.000 1.254 423 P CA -0.397 62.682 63.100 -0.035 0.000 0.795 423 P CB 0.430 32.133 31.700 0.005 0.000 1.022 424 I N 0.735 121.302 120.570 -0.006 0.000 2.752 424 I HA 0.095 4.080 4.170 -0.308 0.000 0.289 424 I C 1.609 177.749 176.117 0.039 0.000 1.197 424 I CA 1.437 62.744 61.300 0.013 0.000 1.432 424 I CB -1.175 36.843 38.000 0.029 0.000 1.359 424 I HN 0.666 nan 8.210 nan 0.000 0.571 425 G N 4.240 113.085 108.800 0.075 0.000 2.296 425 G HA2 -0.334 3.442 3.960 -0.308 0.000 0.282 425 G HA3 -0.334 3.442 3.960 -0.308 0.000 0.282 425 G C 0.904 175.861 174.900 0.095 0.000 1.014 425 G CA 0.804 45.978 45.100 0.123 0.000 0.812 425 G HN 0.885 nan 8.290 nan 0.000 0.508 426 S N -1.534 114.199 115.700 0.054 0.000 2.540 426 S HA 0.261 4.546 4.470 -0.308 0.000 0.218 426 S C 1.849 176.447 174.600 -0.003 0.000 0.977 426 S CA 1.267 59.480 58.200 0.022 0.000 0.918 426 S CB 0.288 63.489 63.200 0.002 0.000 0.806 426 S HN 1.217 nan 8.310 nan 0.000 0.496 427 T N -1.954 112.602 114.554 0.002 0.000 3.026 427 T HA 0.377 4.542 4.350 -0.308 0.000 0.245 427 T C -0.052 174.492 174.700 -0.260 0.000 1.004 427 T CA -0.142 61.885 62.100 -0.121 0.000 1.069 427 T CB -0.236 68.563 68.868 -0.115 0.000 1.005 427 T HN 0.337 nan 8.240 nan 0.000 0.472 428 Y N 1.304 121.663 120.300 0.098 0.000 2.409 428 Y HA 0.489 4.854 4.550 -0.308 0.000 0.343 428 Y C -0.186 175.770 175.900 0.095 0.000 0.973 428 Y CA -1.386 56.774 58.100 0.100 0.000 1.064 428 Y CB 1.613 40.182 38.460 0.181 0.000 1.207 428 Y HN 0.005 nan 8.280 nan 0.000 0.452 429 D N 4.536 125.021 120.400 0.142 0.000 2.598 429 D HA 0.119 4.575 4.640 -0.308 0.000 0.231 429 D C -0.876 175.440 176.300 0.027 0.000 1.127 429 D CA 1.092 55.121 54.000 0.047 0.000 1.126 429 D CB -0.668 40.111 40.800 -0.035 0.000 1.124 429 D HN 0.439 nan 8.370 nan 0.000 0.485 430 F N 0.000 120.011 119.950 0.102 0.000 2.286 430 F HA 0.000 4.344 4.527 -0.305 0.000 0.279 430 F CA 0.000 58.013 58.000 0.022 0.000 1.383 430 F CB 0.000 39.062 39.000 0.103 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574