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 2rus_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSSRYVNLAL KEEDLIAGGE HVLCAYIMKP KAGYGYVATA AHFAAESSTG DATA SEQUENCE TNXXXXXXXX XTRGVDALVY EVDEARELTK IAYPVALFDR NITDGKAMIA DATA SEQUENCE SFLTLTMGNN QGMGDVEYAK MHDFYVPEAY RALFDGPSVN ISALWKVLGR DATA SEQUENCE PEVDGGLVVG TIIKPKLGLR PKPFAEACHA FWLGGDFIKN DEPQGNQPFA DATA SEQUENCE PLRDTIALVA DAMRRAQDET GEAKLFSANI TADDPFEIIA RGEYVLETFG DATA SEQUENCE ENASHVALLV DGYVAGAAAI TTARRRFPDN FLHYHRAGHG AVTSPQSKRG DATA SEQUENCE YTAFVHCKMA RLQGASGIHT GTMGFGKXXG ESSDRAIAYM LTQDEAQGPF DATA SEQUENCE YRQSWGGMKA CTPIISGGMN ALRMPGFFEN LGNANVILTA GGGAFGHIDG DATA SEQUENCE PVAGARSLRQ AWQAWRDGVP VLDYAREHKE LARAFESFPG DADQIYPGWR DATA SEQUENCE KALGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.122 176.000 0.204 0.000 1.003 3 Q CA 0.000 55.876 55.803 0.121 0.000 1.022 3 Q CB 0.000 28.824 28.738 0.144 0.000 1.108 4 S N -0.769 115.015 115.700 0.141 0.000 2.380 4 S HA -0.071 4.399 4.470 0.000 0.000 0.213 4 S C 1.176 175.896 174.600 0.200 0.000 1.037 4 S CA 1.443 59.720 58.200 0.129 0.000 1.034 4 S CB -0.272 62.959 63.200 0.052 0.000 1.022 4 S HN 0.408 nan 8.310 nan 0.000 0.418 5 S N 1.041 116.812 115.700 0.118 0.000 2.751 5 S HA -0.042 4.428 4.470 0.000 0.000 0.248 5 S C 1.409 176.051 174.600 0.070 0.000 0.979 5 S CA 0.389 58.642 58.200 0.088 0.000 0.987 5 S CB -0.316 62.916 63.200 0.054 0.000 0.777 5 S HN 0.385 nan 8.310 nan 0.000 0.544 6 R N -0.300 120.253 120.500 0.088 0.000 2.195 6 R HA 0.135 4.476 4.340 0.000 0.000 0.197 6 R C 0.629 176.813 176.300 -0.192 0.000 0.990 6 R CA 0.575 56.648 56.100 -0.045 0.000 1.048 6 R CB 0.042 30.315 30.300 -0.045 0.000 0.997 6 R HN 0.392 nan 8.270 nan 0.000 0.502 7 Y N 0.008 120.304 120.300 -0.008 0.000 2.571 7 Y HA 0.339 4.890 4.550 0.001 0.000 0.275 7 Y C -0.526 175.366 175.900 -0.013 0.000 1.179 7 Y CA -0.495 57.595 58.100 -0.018 0.000 1.242 7 Y CB 1.225 39.666 38.460 -0.030 0.000 1.126 7 Y HN -0.191 nan 8.280 nan 0.000 0.524 8 V N 0.894 120.865 119.914 0.095 0.000 2.709 8 V HA 0.400 4.521 4.120 0.000 0.000 0.308 8 V C -0.798 175.322 176.094 0.044 0.000 1.062 8 V CA -0.904 61.437 62.300 0.068 0.000 0.901 8 V CB 2.065 33.926 31.823 0.064 0.000 1.003 8 V HN 0.236 nan 8.190 nan 0.000 0.425 9 N N 3.359 122.090 118.700 0.052 0.000 2.946 9 N HA 0.225 4.965 4.740 0.000 0.000 0.213 9 N C -0.032 175.522 175.510 0.073 0.000 1.440 9 N CA -0.299 52.779 53.050 0.047 0.000 0.745 9 N CB 0.624 39.126 38.487 0.026 0.000 1.471 9 N HN 0.573 nan 8.380 nan 0.000 0.569 10 L N 0.415 121.676 121.223 0.063 0.000 2.675 10 L HA 0.151 4.491 4.340 0.000 0.000 0.238 10 L C 1.763 178.671 176.870 0.064 0.000 1.155 10 L CA 0.861 55.742 54.840 0.069 0.000 0.881 10 L CB -0.158 41.928 42.059 0.046 0.000 1.008 10 L HN 0.438 nan 8.230 nan 0.000 0.443 11 A N -0.475 122.376 122.820 0.051 0.000 2.220 11 A HA 0.238 4.558 4.320 0.000 0.000 0.211 11 A C 1.028 178.633 177.584 0.036 0.000 1.176 11 A CA -0.240 51.819 52.037 0.037 0.000 0.834 11 A CB 0.092 19.106 19.000 0.023 0.000 0.868 11 A HN 0.235 nan 8.150 nan 0.000 0.488 12 L N 1.096 122.347 121.223 0.047 0.000 2.453 12 L HA 0.103 4.443 4.340 0.000 0.000 0.272 12 L C 0.232 177.118 176.870 0.028 0.000 1.182 12 L CA 0.210 55.057 54.840 0.012 0.000 0.858 12 L CB 0.583 42.636 42.059 -0.009 0.000 1.120 12 L HN 0.179 nan 8.230 nan 0.000 0.474 13 K N 2.424 122.810 120.400 -0.024 0.000 2.185 13 K HA 0.102 4.422 4.320 0.000 0.000 0.269 13 K C 0.686 177.231 176.600 -0.091 0.000 0.987 13 K CA -0.394 55.886 56.287 -0.012 0.000 0.865 13 K CB 1.636 34.130 32.500 -0.009 0.000 1.090 13 K HN 0.518 nan 8.250 nan 0.000 0.450 14 E N 2.007 122.178 120.200 -0.048 0.000 2.160 14 E HA -0.248 4.102 4.350 0.000 0.000 0.195 14 E C 0.472 176.997 176.600 -0.126 0.000 0.991 14 E CA 1.673 57.990 56.400 -0.139 0.000 0.810 14 E CB 0.389 30.143 29.700 0.090 0.000 0.742 14 E HN 0.484 nan 8.360 nan 0.000 0.466 15 E N 0.726 120.887 120.200 -0.065 0.000 2.152 15 E HA -0.147 4.203 4.350 0.000 0.000 0.192 15 E C 1.481 178.041 176.600 -0.066 0.000 0.983 15 E CA 1.184 57.550 56.400 -0.057 0.000 0.818 15 E CB -0.065 29.621 29.700 -0.024 0.000 0.758 15 E HN 0.315 nan 8.360 nan 0.000 0.467 16 D N 0.212 120.568 120.400 -0.073 0.000 2.194 16 D HA -0.022 4.618 4.640 0.000 0.000 0.204 16 D C 1.972 178.225 176.300 -0.078 0.000 0.964 16 D CA 0.481 54.445 54.000 -0.060 0.000 0.846 16 D CB -0.031 40.741 40.800 -0.047 0.000 0.962 16 D HN 0.182 nan 8.370 nan 0.000 0.490 17 L N 0.640 121.769 121.223 -0.157 0.000 1.994 17 L HA -0.125 4.215 4.340 0.000 0.000 0.208 17 L C 2.597 179.423 176.870 -0.073 0.000 1.071 17 L CA 0.822 55.551 54.840 -0.185 0.000 0.745 17 L CB -0.327 41.480 42.059 -0.420 0.000 0.892 17 L HN -0.029 nan 8.230 nan 0.000 0.431 18 I N -0.024 120.452 120.570 -0.157 0.000 2.069 18 I HA -0.361 3.809 4.170 0.000 0.000 0.237 18 I C 2.808 178.916 176.117 -0.016 0.000 1.053 18 I CA 1.501 62.685 61.300 -0.193 0.000 1.311 18 I CB -0.511 37.279 38.000 -0.349 0.000 1.030 18 I HN 0.246 nan 8.210 nan 0.000 0.398 19 A N 0.770 123.576 122.820 -0.025 0.000 1.986 19 A HA -0.183 4.137 4.320 0.000 0.000 0.220 19 A C 2.362 179.971 177.584 0.042 0.000 1.171 19 A CA 2.027 54.073 52.037 0.015 0.000 0.640 19 A CB -1.438 17.562 19.000 0.001 0.000 0.811 19 A HN 0.550 nan 8.150 nan 0.000 0.451 20 G N -1.100 107.731 108.800 0.051 0.000 2.443 20 G HA2 0.229 4.189 3.960 0.000 0.000 0.219 20 G HA3 0.229 4.189 3.960 0.000 0.000 0.219 20 G C 1.320 176.279 174.900 0.100 0.000 1.131 20 G CA 0.689 45.835 45.100 0.078 0.000 0.775 20 G HN 1.680 nan 8.290 nan 0.000 0.547 21 G N 0.019 108.897 108.800 0.130 0.000 2.395 21 G HA2 -0.262 3.698 3.960 0.000 0.000 0.300 21 G HA3 -0.262 3.698 3.960 0.000 0.000 0.300 21 G C 0.479 175.447 174.900 0.113 0.000 0.998 21 G CA 0.803 45.993 45.100 0.151 0.000 1.046 21 G HN 0.542 nan 8.290 nan 0.000 0.513 22 E N -1.034 119.234 120.200 0.113 0.000 2.601 22 E HA 0.106 4.457 4.350 0.000 0.000 0.219 22 E C 0.252 176.730 176.600 -0.202 0.000 0.964 22 E CA -0.283 56.094 56.400 -0.037 0.000 1.050 22 E CB 0.624 30.267 29.700 -0.096 0.000 1.068 22 E HN 0.713 nan 8.360 nan 0.000 0.496 23 H N -0.400 118.740 119.070 0.117 0.000 2.768 23 H HA 0.307 4.863 4.556 0.000 0.000 0.371 23 H C -0.806 174.641 175.328 0.199 0.000 1.151 23 H CA -0.707 55.435 56.048 0.157 0.000 1.165 23 H CB 2.306 32.141 29.762 0.121 0.000 1.722 23 H HN -0.174 nan 8.280 nan 0.000 0.543 24 V N 4.577 124.705 119.914 0.358 0.000 2.364 24 V HA 0.182 4.302 4.120 0.000 0.000 0.272 24 V C 0.245 176.621 176.094 0.470 0.000 1.036 24 V CA -0.467 62.016 62.300 0.306 0.000 0.880 24 V CB 0.710 32.603 31.823 0.116 0.000 0.991 24 V HN 0.375 nan 8.190 nan 0.000 0.460 25 L N 4.988 126.433 121.223 0.370 0.000 2.307 25 L HA 0.626 4.966 4.340 0.000 0.000 0.282 25 L C -0.370 176.742 176.870 0.403 0.000 1.051 25 L CA -0.187 54.880 54.840 0.378 0.000 0.804 25 L CB 1.362 43.503 42.059 0.137 0.000 1.197 25 L HN 0.556 nan 8.230 nan 0.000 0.431 26 C N 2.150 121.796 119.300 0.578 0.000 2.634 26 C HA 0.876 5.336 4.460 0.000 0.000 0.313 26 C C 0.185 175.384 174.990 0.348 0.000 1.198 26 C CA -0.799 58.489 59.018 0.449 0.000 1.605 26 C CB 1.509 29.471 27.740 0.369 0.000 2.196 26 C HN 0.894 nan 8.230 nan 0.000 0.486 27 A N 2.125 125.015 122.820 0.115 0.000 2.311 27 A HA 0.831 5.151 4.320 0.000 0.000 0.306 27 A C -1.458 175.993 177.584 -0.222 0.000 1.189 27 A CA -0.253 51.725 52.037 -0.098 0.000 0.791 27 A CB 0.433 19.195 19.000 -0.398 0.000 1.172 27 A HN 0.817 nan 8.150 nan 0.000 0.481 28 Y N 1.422 121.750 120.300 0.047 0.000 2.598 28 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 28 Y C 0.172 176.110 175.900 0.064 0.000 1.038 28 Y CA -1.206 56.976 58.100 0.138 0.000 1.100 28 Y CB 1.653 40.130 38.460 0.028 0.000 1.281 28 Y HN 0.414 nan 8.280 nan 0.000 0.488 29 I N 3.608 124.387 120.570 0.348 0.000 2.337 29 I HA 0.253 4.423 4.170 0.000 0.000 0.285 29 I C -0.638 175.640 176.117 0.268 0.000 1.041 29 I CA -0.448 60.990 61.300 0.230 0.000 1.199 29 I CB 0.534 38.636 38.000 0.171 0.000 1.370 29 I HN 0.510 nan 8.210 nan 0.000 0.470 30 M N 7.111 126.800 119.600 0.148 0.000 2.321 30 M HA 0.371 4.851 4.480 0.000 0.000 0.315 30 M C -1.043 175.255 176.300 -0.005 0.000 1.052 30 M CA -0.487 54.782 55.300 -0.052 0.000 0.936 30 M CB 2.217 34.610 32.600 -0.344 0.000 1.639 30 M HN 0.437 nan 8.290 nan 0.000 0.433 31 K N 6.596 126.857 120.400 -0.231 0.000 2.507 31 K HA 0.603 4.923 4.320 0.000 0.000 0.252 31 K C -2.906 173.528 176.600 -0.276 0.000 0.943 31 K CA -1.409 54.758 56.287 -0.200 0.000 0.808 31 K CB 2.364 34.624 32.500 -0.400 0.000 1.142 31 K HN 0.295 nan 8.250 nan 0.000 0.426 32 P HA 0.133 nan 4.420 nan 0.000 0.274 32 P C -0.926 176.357 177.300 -0.029 0.000 1.256 32 P CA -0.456 62.571 63.100 -0.122 0.000 0.795 32 P CB 0.636 32.313 31.700 -0.038 0.000 1.038 33 K N 0.650 121.085 120.400 0.059 0.000 2.168 33 K HA 0.488 4.808 4.320 0.000 0.000 0.258 33 K C -0.057 176.705 176.600 0.271 0.000 1.010 33 K CA -0.530 55.861 56.287 0.173 0.000 0.929 33 K CB 0.112 32.758 32.500 0.242 0.000 0.998 33 K HN 0.527 nan 8.250 nan 0.000 0.479 34 A N 1.721 124.612 122.820 0.117 0.000 2.587 34 A HA 0.301 4.621 4.320 0.000 0.000 0.235 34 A C 1.167 178.674 177.584 -0.127 0.000 1.044 34 A CA 1.026 53.075 52.037 0.020 0.000 0.754 34 A CB -1.037 17.959 19.000 -0.006 0.000 0.968 34 A HN 1.071 nan 8.150 nan 0.000 0.509 35 G N 0.718 109.436 108.800 -0.137 0.000 2.199 35 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 35 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 35 G C -0.084 174.664 174.900 -0.253 0.000 0.982 35 G CA 0.655 45.605 45.100 -0.251 0.000 0.632 35 G HN 1.032 nan 8.290 nan 0.000 0.529 36 Y N 1.035 121.317 120.300 -0.030 0.000 2.341 36 Y HA 0.585 5.136 4.550 0.000 0.000 0.337 36 Y C 1.224 177.111 175.900 -0.023 0.000 1.014 36 Y CA -0.717 57.359 58.100 -0.040 0.000 1.111 36 Y CB 1.249 39.667 38.460 -0.069 0.000 1.194 36 Y HN 0.317 nan 8.280 nan 0.000 0.462 37 G N 1.678 110.560 108.800 0.136 0.000 2.321 37 G HA2 -0.172 3.788 3.960 0.000 0.000 0.237 37 G HA3 -0.172 3.788 3.960 0.000 0.000 0.237 37 G C 0.327 175.279 174.900 0.087 0.000 1.282 37 G CA 0.001 45.161 45.100 0.099 0.000 0.886 37 G HN 0.857 nan 8.290 nan 0.000 0.528 38 Y N 2.353 122.653 120.300 0.000 0.000 2.049 38 Y HA -0.216 4.333 4.550 -0.000 0.000 0.277 38 Y C 2.881 178.762 175.900 -0.032 0.000 1.143 38 Y CA 2.261 60.345 58.100 -0.027 0.000 1.115 38 Y CB -0.390 38.048 38.460 -0.036 0.000 0.975 38 Y HN 0.249 nan 8.280 nan 0.000 0.487 39 V N 0.213 120.195 119.914 0.113 0.000 2.392 39 V HA -0.374 3.746 4.120 0.000 0.000 0.249 39 V C 2.558 178.635 176.094 -0.028 0.000 1.059 39 V CA 1.806 64.127 62.300 0.035 0.000 1.051 39 V CB -1.700 30.169 31.823 0.077 0.000 0.658 39 V HN 0.566 nan 8.190 nan 0.000 0.455 40 A N -0.277 122.534 122.820 -0.017 0.000 1.877 40 A HA -0.231 4.090 4.320 0.000 0.000 0.216 40 A C 2.416 179.961 177.584 -0.066 0.000 1.186 40 A CA 2.534 54.557 52.037 -0.022 0.000 0.620 40 A CB -1.046 17.955 19.000 0.002 0.000 0.822 40 A HN 0.484 nan 8.150 nan 0.000 0.443 41 T N 0.181 114.660 114.554 -0.126 0.000 2.788 41 T HA -0.011 4.339 4.350 0.000 0.000 0.268 41 T C 2.180 176.769 174.700 -0.185 0.000 1.044 41 T CA 1.554 63.541 62.100 -0.187 0.000 1.139 41 T CB -0.394 68.314 68.868 -0.268 0.000 0.867 41 T HN 0.593 nan 8.240 nan 0.000 0.454 42 A N 1.362 124.010 122.820 -0.286 0.000 1.873 42 A HA 0.224 4.544 4.320 0.000 0.000 0.215 42 A C 2.641 180.171 177.584 -0.090 0.000 1.186 42 A CA 1.706 53.576 52.037 -0.277 0.000 0.616 42 A CB -1.092 17.713 19.000 -0.325 0.000 0.823 42 A HN 0.491 nan 8.150 nan 0.000 0.442 43 A N -1.277 121.513 122.820 -0.050 0.000 1.933 43 A HA -0.201 4.120 4.320 0.000 0.000 0.218 43 A C 2.077 179.610 177.584 -0.084 0.000 1.175 43 A CA 1.712 53.747 52.037 -0.002 0.000 0.628 43 A CB -0.998 18.030 19.000 0.046 0.000 0.814 43 A HN 0.786 nan 8.150 nan 0.000 0.444 44 H N -2.076 116.897 119.070 -0.163 0.000 2.267 44 H HA -0.204 4.352 4.556 0.000 0.000 0.297 44 H C 2.023 177.242 175.328 -0.181 0.000 1.080 44 H CA 2.079 58.007 56.048 -0.200 0.000 1.278 44 H CB -0.326 29.332 29.762 -0.172 0.000 1.365 44 H HN 0.482 nan 8.280 nan 0.000 0.489 45 F N 1.173 120.932 119.950 -0.319 0.000 2.120 45 F HA -0.266 4.262 4.527 0.000 0.000 0.300 45 F C 2.698 178.312 175.800 -0.311 0.000 1.095 45 F CA 1.748 59.539 58.000 -0.347 0.000 1.249 45 F CB -0.497 38.319 39.000 -0.307 0.000 0.995 45 F HN 0.263 nan 8.300 nan 0.000 0.480 46 A N -0.026 122.766 122.820 -0.046 0.000 1.898 46 A HA -0.044 4.276 4.320 0.000 0.000 0.216 46 A C 2.375 179.842 177.584 -0.196 0.000 1.181 46 A CA 1.628 53.614 52.037 -0.085 0.000 0.620 46 A CB -1.505 17.511 19.000 0.026 0.000 0.819 46 A HN 0.491 nan 8.150 nan 0.000 0.442 47 A N -0.115 122.370 122.820 -0.559 0.000 1.851 47 A HA -0.198 4.122 4.320 0.000 0.000 0.216 47 A C 1.900 179.222 177.584 -0.438 0.000 1.195 47 A CA 2.037 53.506 52.037 -0.946 0.000 0.622 47 A CB -0.591 17.778 19.000 -1.051 0.000 0.831 47 A HN 0.496 nan 8.150 nan 0.000 0.444 48 E N -0.297 119.613 120.200 -0.484 0.000 2.526 48 E HA 0.064 4.414 4.350 0.000 0.000 0.198 48 E C 1.247 177.637 176.600 -0.350 0.000 1.091 48 E CA 0.719 56.868 56.400 -0.418 0.000 0.880 48 E CB -0.118 29.229 29.700 -0.589 0.000 0.873 48 E HN 0.437 nan 8.360 nan 0.000 0.527 49 S N -1.592 113.935 115.700 -0.288 0.000 2.540 49 S HA 0.128 4.598 4.470 0.000 0.000 0.222 49 S C 0.720 175.313 174.600 -0.011 0.000 1.008 49 S CA 0.295 58.392 58.200 -0.170 0.000 0.939 49 S CB 0.505 63.636 63.200 -0.115 0.000 0.865 49 S HN 0.400 nan 8.310 nan 0.000 0.499 50 S N 0.773 116.452 115.700 -0.035 0.000 3.756 50 S HA 0.111 4.581 4.470 0.000 0.000 0.183 50 S C 1.787 176.382 174.600 -0.008 0.000 1.093 50 S CA 0.579 58.783 58.200 0.007 0.000 1.303 50 S CB -0.523 62.715 63.200 0.062 0.000 1.593 50 S HN 0.253 nan 8.310 nan 0.000 0.841 51 T N -0.922 113.670 114.554 0.064 0.000 2.732 51 T HA 0.422 4.773 4.350 0.000 0.000 0.261 51 T C 1.944 176.662 174.700 0.030 0.000 1.040 51 T CA 1.870 64.009 62.100 0.064 0.000 1.145 51 T CB -1.573 67.372 68.868 0.127 0.000 0.866 51 T HN 1.845 nan 8.240 nan 0.000 0.427 52 G N 0.884 109.693 108.800 0.014 0.000 4.933 52 G HA2 -0.321 3.639 3.960 0.000 0.000 0.285 52 G HA3 -0.321 3.639 3.960 0.000 0.000 0.285 52 G C 1.090 175.972 174.900 -0.030 0.000 1.596 52 G CA 1.338 46.392 45.100 -0.077 0.000 1.081 52 G HN 1.275 nan 8.290 nan 0.000 0.710 53 T N -0.642 113.910 114.554 -0.003 0.000 13.570 53 T HA -0.359 3.991 4.350 0.000 0.000 0.417 53 T C 0.814 175.511 174.700 -0.004 0.000 1.455 53 T CA 2.205 64.312 62.100 0.013 0.000 2.372 53 T CB -1.704 67.192 68.868 0.047 0.000 2.770 53 T HN 2.196 nan 8.240 nan 0.000 0.499 65 R N 0.800 121.272 120.500 -0.047 0.000 2.507 65 R HA 0.270 4.610 4.340 0.000 0.000 0.230 65 R C 1.872 178.122 176.300 -0.084 0.000 0.897 65 R CA 0.907 56.957 56.100 -0.083 0.000 1.006 65 R CB 0.059 30.316 30.300 -0.071 0.000 1.341 65 R HN 0.313 nan 8.270 nan 0.000 0.604 66 G N 0.322 109.091 108.800 -0.052 0.000 2.848 66 G HA2 0.024 3.984 3.960 0.000 0.000 0.208 66 G HA3 0.024 3.984 3.960 0.000 0.000 0.208 66 G C 0.696 175.577 174.900 -0.032 0.000 1.152 66 G CA 0.187 45.265 45.100 -0.037 0.000 0.789 66 G HN 0.125 nan 8.290 nan 0.000 0.531 67 V N 0.701 120.590 119.914 -0.042 0.000 3.159 67 V HA 0.161 4.281 4.120 0.000 0.000 0.333 67 V C -0.340 175.734 176.094 -0.033 0.000 1.424 67 V CA -0.410 61.869 62.300 -0.035 0.000 1.125 67 V CB 0.352 32.153 31.823 -0.038 0.000 1.075 67 V HN 0.123 nan 8.190 nan 0.000 0.482 68 D N 2.280 122.640 120.400 -0.067 0.000 2.345 68 D HA 0.415 5.055 4.640 0.000 0.000 0.247 68 D C 0.457 176.728 176.300 -0.047 0.000 1.108 68 D CA 0.356 54.291 54.000 -0.110 0.000 0.894 68 D CB 1.773 42.344 40.800 -0.381 0.000 1.203 68 D HN 0.341 nan 8.370 nan 0.000 0.430 69 A N 2.667 125.485 122.820 -0.002 0.000 2.388 69 A HA 0.494 4.814 4.320 0.000 0.000 0.257 69 A C -0.190 177.378 177.584 -0.027 0.000 1.095 69 A CA -0.391 51.586 52.037 -0.099 0.000 0.791 69 A CB 0.223 19.015 19.000 -0.346 0.000 1.029 69 A HN 0.551 nan 8.150 nan 0.000 0.489 70 L N 2.863 124.075 121.223 -0.019 0.000 2.341 70 L HA 0.381 4.721 4.340 0.000 0.000 0.278 70 L C -0.622 176.294 176.870 0.076 0.000 1.005 70 L CA -0.999 53.861 54.840 0.033 0.000 0.818 70 L CB 1.859 43.935 42.059 0.029 0.000 1.259 70 L HN 0.397 nan 8.230 nan 0.000 0.418 71 V N 3.654 123.608 119.914 0.068 0.000 2.405 71 V HA -0.032 4.088 4.120 0.000 0.000 0.264 71 V C 0.444 176.579 176.094 0.067 0.000 1.048 71 V CA 0.011 62.331 62.300 0.033 0.000 0.966 71 V CB 0.317 32.143 31.823 0.006 0.000 1.015 71 V HN 0.752 nan 8.190 nan 0.000 0.477 72 Y N 2.409 122.726 120.300 0.028 0.000 2.507 72 Y HA 0.521 5.072 4.550 0.001 0.000 0.263 72 Y C 0.630 176.547 175.900 0.028 0.000 1.093 72 Y CA -0.183 57.926 58.100 0.015 0.000 1.285 72 Y CB 0.501 38.960 38.460 -0.001 0.000 1.115 72 Y HN 0.549 nan 8.280 nan 0.000 0.533 73 E N 0.615 120.602 120.200 -0.355 0.000 2.352 73 E HA 0.586 4.936 4.350 0.000 0.000 0.280 73 E C -2.212 174.278 176.600 -0.183 0.000 0.930 73 E CA -0.822 55.443 56.400 -0.225 0.000 0.765 73 E CB 2.870 32.417 29.700 -0.256 0.000 1.219 73 E HN 0.006 nan 8.360 nan 0.000 0.434 74 V N 2.640 122.513 119.914 -0.069 0.000 3.087 74 V HA 0.480 4.600 4.120 0.000 0.000 0.306 74 V C -1.883 174.183 176.094 -0.047 0.000 1.187 74 V CA -0.488 61.821 62.300 0.015 0.000 0.999 74 V CB 2.332 34.227 31.823 0.121 0.000 1.049 74 V HN 0.781 nan 8.190 nan 0.000 0.431 75 D N 2.279 122.606 120.400 -0.122 0.000 2.351 75 D HA 0.317 4.958 4.640 0.000 0.000 0.235 75 D C 0.639 176.681 176.300 -0.431 0.000 1.331 75 D CA -0.294 53.578 54.000 -0.213 0.000 0.959 75 D CB 1.558 42.284 40.800 -0.123 0.000 1.432 75 D HN 0.528 nan 8.370 nan 0.000 0.544 76 E N 1.471 121.269 120.200 -0.671 0.000 2.086 76 E HA -0.204 4.146 4.350 0.000 0.000 0.200 76 E C 1.965 178.274 176.600 -0.484 0.000 1.012 76 E CA 1.907 57.746 56.400 -0.934 0.000 0.812 76 E CB -0.156 29.233 29.700 -0.519 0.000 0.743 76 E HN 0.482 nan 8.360 nan 0.000 0.453 77 A N 0.350 123.003 122.820 -0.278 0.000 2.015 77 A HA -0.089 4.231 4.320 0.000 0.000 0.219 77 A C 1.831 179.348 177.584 -0.112 0.000 1.163 77 A CA 1.405 53.351 52.037 -0.152 0.000 0.646 77 A CB -0.148 18.786 19.000 -0.110 0.000 0.806 77 A HN 0.112 nan 8.150 nan 0.000 0.448 78 R N -1.178 119.246 120.500 -0.127 0.000 2.437 78 R HA 0.214 4.554 4.340 0.000 0.000 0.257 78 R C -0.524 175.746 176.300 -0.049 0.000 0.927 78 R CA 0.206 56.266 56.100 -0.066 0.000 1.078 78 R CB 0.264 30.537 30.300 -0.044 0.000 1.161 78 R HN 0.527 nan 8.270 nan 0.000 0.529 79 E N 0.788 120.923 120.200 -0.107 0.000 2.320 79 E HA -0.212 4.138 4.350 0.000 0.000 0.234 79 E C -1.043 175.603 176.600 0.077 0.000 1.183 79 E CA 0.300 56.700 56.400 0.000 0.000 0.713 79 E CB -1.227 28.540 29.700 0.111 0.000 1.226 79 E HN 0.160 nan 8.360 nan 0.000 0.382 80 L N 0.538 121.760 121.223 -0.002 0.000 2.305 80 L HA 0.422 4.763 4.340 0.000 0.000 0.284 80 L C -0.495 176.416 176.870 0.067 0.000 1.013 80 L CA 0.051 54.883 54.840 -0.013 0.000 0.819 80 L CB 1.781 43.777 42.059 -0.104 0.000 1.227 80 L HN -0.034 nan 8.230 nan 0.000 0.417 81 T N 4.534 119.128 114.554 0.065 0.000 2.812 81 T HA 0.469 4.819 4.350 0.000 0.000 0.282 81 T C -0.762 173.965 174.700 0.044 0.000 0.990 81 T CA -0.649 61.473 62.100 0.036 0.000 0.960 81 T CB 1.128 69.938 68.868 -0.097 0.000 0.948 81 T HN 0.474 nan 8.240 nan 0.000 0.438 82 K N 3.419 123.763 120.400 -0.094 0.000 2.502 82 K HA 0.594 4.914 4.320 0.000 0.000 0.254 82 K C -0.914 175.600 176.600 -0.143 0.000 0.947 82 K CA -0.502 55.689 56.287 -0.160 0.000 0.834 82 K CB 1.723 33.852 32.500 -0.619 0.000 1.112 82 K HN 0.499 nan 8.250 nan 0.000 0.427 83 I N 1.670 122.388 120.570 0.245 0.000 2.562 83 I HA 0.438 4.608 4.170 0.000 0.000 0.301 83 I C -0.269 176.098 176.117 0.415 0.000 1.003 83 I CA -0.967 60.473 61.300 0.233 0.000 1.127 83 I CB 2.086 40.156 38.000 0.117 0.000 1.304 83 I HN 0.556 nan 8.210 nan 0.000 0.446 84 A N 5.691 128.702 122.820 0.318 0.000 2.322 84 A HA 0.602 4.922 4.320 0.000 0.000 0.327 84 A C -1.354 176.391 177.584 0.268 0.000 1.394 84 A CA -0.260 51.966 52.037 0.316 0.000 0.921 84 A CB -0.203 18.859 19.000 0.103 0.000 1.153 84 A HN 0.540 nan 8.150 nan 0.000 0.523 85 Y N 3.013 123.544 120.300 0.384 0.000 2.367 85 Y HA 0.387 4.937 4.550 0.000 0.000 0.342 85 Y C -2.217 173.872 175.900 0.314 0.000 0.979 85 Y CA -2.600 55.696 58.100 0.327 0.000 1.161 85 Y CB 0.798 39.478 38.460 0.367 0.000 1.155 85 Y HN 0.495 nan 8.280 nan 0.000 0.503 86 P HA -0.043 nan 4.420 nan 0.000 0.266 86 P C 0.828 178.211 177.300 0.139 0.000 1.195 86 P CA 0.143 63.239 63.100 -0.006 0.000 0.768 86 P CB 0.988 32.651 31.700 -0.062 0.000 0.838 87 V N 2.817 122.764 119.914 0.056 0.000 2.594 87 V HA -0.267 3.853 4.120 0.000 0.000 0.253 87 V C 2.268 178.433 176.094 0.118 0.000 1.069 87 V CA 2.505 64.862 62.300 0.094 0.000 1.082 87 V CB -1.519 30.284 31.823 -0.034 0.000 0.680 87 V HN 0.666 nan 8.190 nan 0.000 0.469 88 A N -0.344 122.494 122.820 0.029 0.000 2.015 88 A HA -0.127 4.193 4.320 0.000 0.000 0.219 88 A C 2.063 179.628 177.584 -0.032 0.000 1.163 88 A CA 1.362 53.402 52.037 0.004 0.000 0.646 88 A CB -0.410 18.576 19.000 -0.022 0.000 0.806 88 A HN 0.429 nan 8.150 nan 0.000 0.448 89 L N -1.120 120.033 121.223 -0.118 0.000 2.083 89 L HA -0.020 4.320 4.340 0.000 0.000 0.209 89 L C 0.458 177.105 176.870 -0.371 0.000 1.083 89 L CA 1.058 55.717 54.840 -0.301 0.000 0.752 89 L CB -0.984 40.755 42.059 -0.533 0.000 0.899 89 L HN 0.349 nan 8.230 nan 0.000 0.433 90 F N 0.248 120.152 119.950 -0.077 0.000 2.538 90 F HA 0.076 4.603 4.527 0.000 0.000 0.371 90 F C 1.047 176.852 175.800 0.008 0.000 1.087 90 F CA -0.556 57.416 58.000 -0.047 0.000 1.250 90 F CB -0.156 38.758 39.000 -0.144 0.000 1.110 90 F HN -0.074 nan 8.300 nan 0.000 0.570 91 D N 2.807 123.314 120.400 0.179 0.000 2.341 91 D HA 0.319 4.959 4.640 0.000 0.000 0.245 91 D C -0.424 175.943 176.300 0.112 0.000 1.106 91 D CA -0.119 53.943 54.000 0.103 0.000 0.905 91 D CB 0.639 41.479 40.800 0.066 0.000 1.202 91 D HN 0.470 nan 8.370 nan 0.000 0.426 92 R N 1.882 122.416 120.500 0.056 0.000 2.744 92 R HA 0.406 4.746 4.340 0.000 0.000 0.279 92 R C -0.429 175.869 176.300 -0.003 0.000 0.977 92 R CA -0.966 55.144 56.100 0.016 0.000 0.906 92 R CB 0.990 31.299 30.300 0.016 0.000 1.197 92 R HN 0.327 nan 8.270 nan 0.000 0.463 93 N N 2.237 120.921 118.700 -0.026 0.000 2.458 93 N HA -0.002 4.738 4.740 0.000 0.000 0.258 93 N C 1.117 176.617 175.510 -0.017 0.000 1.219 93 N CA 0.114 53.149 53.050 -0.024 0.000 0.902 93 N CB 0.533 38.997 38.487 -0.038 0.000 1.076 93 N HN 0.657 nan 8.380 nan 0.000 0.455 94 I N -0.874 119.689 120.570 -0.011 0.000 2.716 94 I HA -0.114 4.057 4.170 0.000 0.000 0.259 94 I C 1.769 177.880 176.117 -0.011 0.000 1.172 94 I CA 0.781 62.076 61.300 -0.008 0.000 1.478 94 I CB -0.478 37.519 38.000 -0.005 0.000 1.104 94 I HN 0.422 nan 8.210 nan 0.000 0.439 95 T N -0.027 114.520 114.554 -0.013 0.000 2.770 95 T HA -0.127 4.223 4.350 0.000 0.000 0.263 95 T C 1.301 175.990 174.700 -0.018 0.000 1.039 95 T CA 1.584 63.675 62.100 -0.014 0.000 1.142 95 T CB -0.454 68.405 68.868 -0.014 0.000 0.868 95 T HN 0.665 nan 8.240 nan 0.000 0.435 96 D N -0.583 119.802 120.400 -0.025 0.000 2.525 96 D HA 0.281 4.921 4.640 0.000 0.000 0.231 96 D C 1.468 177.746 176.300 -0.036 0.000 1.216 96 D CA 0.338 54.320 54.000 -0.030 0.000 0.813 96 D CB -0.414 40.364 40.800 -0.036 0.000 1.108 96 D HN 0.602 nan 8.370 nan 0.000 0.524 97 G N 0.607 109.385 108.800 -0.036 0.000 2.155 97 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 97 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 97 G C 0.158 175.020 174.900 -0.063 0.000 0.983 97 G CA 0.465 45.543 45.100 -0.037 0.000 0.676 97 G HN 0.481 nan 8.290 nan 0.000 0.528 98 K N 0.401 120.745 120.400 -0.093 0.000 2.126 98 K HA 0.698 5.018 4.320 0.000 0.000 0.257 98 K C 1.081 177.539 176.600 -0.237 0.000 1.007 98 K CA -0.056 56.130 56.287 -0.169 0.000 0.928 98 K CB 0.945 33.346 32.500 -0.166 0.000 1.013 98 K HN 0.485 nan 8.250 nan 0.000 0.473 99 A N 2.020 124.556 122.820 -0.474 0.000 2.366 99 A HA 0.388 4.708 4.320 0.000 0.000 0.250 99 A C -0.126 177.155 177.584 -0.505 0.000 1.099 99 A CA -0.089 51.553 52.037 -0.658 0.000 0.794 99 A CB -0.035 17.934 19.000 -1.718 0.000 1.056 99 A HN 0.774 nan 8.150 nan 0.000 0.499 100 M N -0.059 119.396 119.600 -0.243 0.000 2.324 100 M HA 0.497 4.977 4.480 0.000 0.000 0.288 100 M C -0.329 176.129 176.300 0.263 0.000 1.097 100 M CA -0.624 54.692 55.300 0.026 0.000 0.928 100 M CB 1.425 34.048 32.600 0.038 0.000 1.648 100 M HN 0.380 nan 8.290 nan 0.000 0.460 101 I N 3.154 123.915 120.570 0.317 0.000 2.226 101 I HA -0.125 4.045 4.170 0.000 0.000 0.245 101 I C 2.537 178.809 176.117 0.257 0.000 1.100 101 I CA 2.507 63.989 61.300 0.303 0.000 1.374 101 I CB -0.116 37.987 38.000 0.171 0.000 1.057 101 I HN 1.038 nan 8.210 nan 0.000 0.413 102 A N -0.870 122.052 122.820 0.170 0.000 1.915 102 A HA -0.360 3.960 4.320 0.000 0.000 0.220 102 A C 2.557 180.225 177.584 0.140 0.000 1.198 102 A CA 2.696 54.805 52.037 0.120 0.000 0.647 102 A CB -1.428 17.618 19.000 0.077 0.000 0.825 102 A HN 0.498 nan 8.150 nan 0.000 0.456 103 S N -1.929 113.886 115.700 0.191 0.000 2.383 103 S HA -0.139 4.332 4.470 0.000 0.000 0.227 103 S C 1.769 176.538 174.600 0.281 0.000 1.026 103 S CA 1.449 59.773 58.200 0.206 0.000 0.981 103 S CB -0.536 62.799 63.200 0.225 0.000 0.818 103 S HN 0.624 nan 8.310 nan 0.000 0.472 104 F N 1.840 121.940 119.950 0.251 0.000 2.134 104 F HA 0.044 4.571 4.527 0.000 0.000 0.299 104 F C 1.759 177.579 175.800 0.032 0.000 1.097 104 F CA 1.453 59.569 58.000 0.193 0.000 1.264 104 F CB -0.252 38.778 39.000 0.050 0.000 1.001 104 F HN 0.201 nan 8.300 nan 0.000 0.479 105 L N -0.668 120.577 121.223 0.037 0.000 2.044 105 L HA -0.170 4.170 4.340 0.000 0.000 0.205 105 L C 2.398 179.207 176.870 -0.102 0.000 1.075 105 L CA 1.648 56.442 54.840 -0.076 0.000 0.747 105 L CB -1.171 40.915 42.059 0.046 0.000 0.903 105 L HN 0.091 nan 8.230 nan 0.000 0.435 106 T N 0.588 115.113 114.554 -0.047 0.000 2.684 106 T HA -0.187 4.163 4.350 0.000 0.000 0.267 106 T C 1.909 176.536 174.700 -0.122 0.000 1.036 106 T CA 1.422 63.485 62.100 -0.063 0.000 1.148 106 T CB -0.250 68.597 68.868 -0.035 0.000 0.863 106 T HN 0.137 nan 8.240 nan 0.000 0.436 107 L N 0.830 121.954 121.223 -0.166 0.000 1.982 107 L HA -0.052 4.288 4.340 0.000 0.000 0.206 107 L C 3.112 179.813 176.870 -0.282 0.000 1.078 107 L CA 1.691 56.390 54.840 -0.235 0.000 0.749 107 L CB -1.202 40.642 42.059 -0.357 0.000 0.894 107 L HN 0.358 nan 8.230 nan 0.000 0.436 108 T N -3.359 110.917 114.554 -0.464 0.000 3.007 108 T HA -0.131 4.219 4.350 0.000 0.000 0.270 108 T C 1.415 176.076 174.700 -0.066 0.000 1.107 108 T CA 1.272 63.117 62.100 -0.425 0.000 1.118 108 T CB 0.160 68.523 68.868 -0.842 0.000 0.889 108 T HN 0.210 nan 8.240 nan 0.000 0.506 109 M N -0.278 119.263 119.600 -0.097 0.000 2.394 109 M HA 0.455 4.935 4.480 0.000 0.000 0.203 109 M C 2.102 178.414 176.300 0.020 0.000 1.713 109 M CA 0.891 56.227 55.300 0.061 0.000 1.063 109 M CB -0.270 32.342 32.600 0.021 0.000 1.431 109 M HN 0.194 nan 8.290 nan 0.000 0.572 110 G N 1.672 110.456 108.800 -0.027 0.000 2.935 110 G HA2 -0.377 3.583 3.960 0.000 0.000 0.222 110 G HA3 -0.377 3.583 3.960 0.000 0.000 0.222 110 G C 0.972 175.839 174.900 -0.056 0.000 1.258 110 G CA 1.744 46.825 45.100 -0.031 0.000 0.772 110 G HN 0.572 nan 8.290 nan 0.000 0.765 111 N N 2.234 120.870 118.700 -0.106 0.000 2.184 111 N HA -0.137 4.603 4.740 0.000 0.000 0.190 111 N C 1.697 177.096 175.510 -0.185 0.000 1.011 111 N CA 1.568 54.535 53.050 -0.139 0.000 0.867 111 N CB -0.759 37.628 38.487 -0.167 0.000 0.993 111 N HN 0.725 nan 8.380 nan 0.000 0.433 112 N N 0.638 119.179 118.700 -0.265 0.000 2.449 112 N HA -0.067 4.673 4.740 0.000 0.000 0.191 112 N C 0.203 175.687 175.510 -0.043 0.000 1.161 112 N CA 0.272 53.103 53.050 -0.366 0.000 0.863 112 N CB 0.056 37.910 38.487 -1.056 0.000 0.980 112 N HN 0.189 nan 8.380 nan 0.000 0.458 113 Q N 0.769 120.572 119.800 0.004 0.000 2.247 113 Q HA 0.214 4.555 4.340 0.000 0.000 0.234 113 Q C 0.044 176.080 176.000 0.060 0.000 0.899 113 Q CA -0.044 55.805 55.803 0.076 0.000 0.951 113 Q CB 0.172 28.957 28.738 0.079 0.000 1.057 113 Q HN 0.574 nan 8.270 nan 0.000 0.444 114 G N 0.623 109.449 108.800 0.043 0.000 3.265 114 G HA2 0.026 3.986 3.960 0.000 0.000 0.236 114 G HA3 0.026 3.986 3.960 0.000 0.000 0.236 114 G C -0.293 174.612 174.900 0.007 0.000 3.888 114 G CA -0.618 44.501 45.100 0.032 0.000 0.423 114 G HN 0.100 nan 8.290 nan 0.000 0.303 115 M N 2.444 122.058 119.600 0.024 0.000 3.252 115 M HA 0.260 4.740 4.480 0.000 0.000 0.252 115 M C 1.678 177.998 176.300 0.034 0.000 1.162 115 M CA 0.758 56.068 55.300 0.016 0.000 1.063 115 M CB 0.169 32.803 32.600 0.056 0.000 1.238 115 M HN 1.088 nan 8.290 nan 0.000 0.564 116 G N 2.354 111.156 108.800 0.005 0.000 4.297 116 G HA2 -0.386 3.574 3.960 0.000 0.000 0.359 116 G HA3 -0.386 3.574 3.960 0.000 0.000 0.359 116 G C 0.423 175.236 174.900 -0.147 0.000 1.454 116 G CA 1.128 46.202 45.100 -0.043 0.000 1.272 116 G HN 0.687 nan 8.290 nan 0.000 0.797 117 D N 1.042 121.240 120.400 -0.337 0.000 2.352 117 D HA 0.334 4.974 4.640 0.000 0.000 0.236 117 D C 0.441 176.498 176.300 -0.405 0.000 1.148 117 D CA 0.439 53.990 54.000 -0.749 0.000 0.844 117 D CB 0.121 40.078 40.800 -1.405 0.000 0.933 117 D HN 0.514 nan 8.370 nan 0.000 0.507 118 V N 0.871 120.679 119.914 -0.176 0.000 2.482 118 V HA 0.190 4.310 4.120 0.000 0.000 0.295 118 V C -0.293 175.752 176.094 -0.082 0.000 1.026 118 V CA -1.016 61.207 62.300 -0.129 0.000 0.856 118 V CB 1.946 33.737 31.823 -0.053 0.000 1.001 118 V HN 0.139 nan 8.190 nan 0.000 0.424 119 E N 6.844 126.958 120.200 -0.143 0.000 1.993 119 E HA 0.466 4.817 4.350 0.000 0.000 0.271 119 E C -0.905 175.535 176.600 -0.267 0.000 1.008 119 E CA -0.459 55.878 56.400 -0.106 0.000 0.814 119 E CB 0.528 30.171 29.700 -0.096 0.000 1.098 119 E HN 0.916 nan 8.360 nan 0.000 0.407 120 Y N -0.022 120.312 120.300 0.056 0.000 2.526 120 Y HA -0.203 4.347 4.550 -0.001 0.000 0.022 120 Y C -1.851 174.088 175.900 0.066 0.000 1.721 120 Y CA -0.149 57.994 58.100 0.073 0.000 1.405 120 Y CB -1.444 37.060 38.460 0.073 0.000 2.052 120 Y HN 0.610 nan 8.280 nan 0.000 0.257 121 A N 3.776 126.801 122.820 0.343 0.000 2.465 121 A HA 0.771 5.091 4.320 0.000 0.000 0.292 121 A C -1.086 176.735 177.584 0.395 0.000 1.041 121 A CA -0.472 51.728 52.037 0.273 0.000 0.718 121 A CB 1.747 20.799 19.000 0.087 0.000 1.266 121 A HN 0.973 nan 8.150 nan 0.000 0.403 122 K N 2.400 123.071 120.400 0.452 0.000 2.471 122 K HA 0.587 4.907 4.320 0.000 0.000 0.252 122 K C -0.708 176.164 176.600 0.453 0.000 0.938 122 K CA -0.448 56.081 56.287 0.403 0.000 0.796 122 K CB 1.623 34.311 32.500 0.313 0.000 1.161 122 K HN 0.861 nan 8.250 nan 0.000 0.425 123 M N 5.029 124.827 119.600 0.330 0.000 2.185 123 M HA 0.173 4.653 4.480 0.000 0.000 0.357 123 M C -0.315 176.073 176.300 0.146 0.000 1.260 123 M CA 0.163 55.534 55.300 0.117 0.000 1.124 123 M CB 0.566 33.197 32.600 0.052 0.000 1.600 123 M HN 0.836 nan 8.290 nan 0.000 0.467 124 H N 1.750 120.959 119.070 0.232 0.000 2.874 124 H HA 0.283 4.839 4.556 0.000 0.000 0.264 124 H C -0.708 174.896 175.328 0.459 0.000 1.007 124 H CA -0.014 56.246 56.048 0.352 0.000 1.207 124 H CB 0.895 30.907 29.762 0.416 0.000 1.487 124 H HN 0.656 nan 8.280 nan 0.000 0.505 125 D N -0.326 120.422 120.400 0.580 0.000 2.783 125 D HA 0.149 4.789 4.640 0.000 0.000 0.253 125 D C -1.522 175.237 176.300 0.766 0.000 1.206 125 D CA -0.530 53.882 54.000 0.687 0.000 0.740 125 D CB 1.308 42.519 40.800 0.685 0.000 1.313 125 D HN 0.010 nan 8.370 nan 0.000 0.427 126 F N 0.042 120.295 119.950 0.505 0.000 2.645 126 F HA 0.725 5.252 4.527 -0.000 0.000 0.310 126 F C -1.897 173.948 175.800 0.075 0.000 1.102 126 F CA -1.148 57.021 58.000 0.282 0.000 0.952 126 F CB 1.485 40.653 39.000 0.279 0.000 1.326 126 F HN 0.217 nan 8.300 nan 0.000 0.456 127 Y N 2.898 123.113 120.300 -0.142 0.000 2.329 127 Y HA 0.642 5.192 4.550 0.000 0.000 0.328 127 Y C -1.453 174.403 175.900 -0.074 0.000 0.992 127 Y CA -1.424 56.488 58.100 -0.313 0.000 1.151 127 Y CB 1.834 39.874 38.460 -0.700 0.000 1.150 127 Y HN 0.751 nan 8.280 nan 0.000 0.450 128 V N 6.376 125.817 119.914 -0.787 0.000 2.370 128 V HA 0.668 4.788 4.120 0.000 0.000 0.283 128 V C -2.573 173.051 176.094 -0.782 0.000 1.023 128 V CA -2.303 59.714 62.300 -0.472 0.000 0.857 128 V CB 0.846 32.536 31.823 -0.221 0.000 0.985 128 V HN 0.681 nan 8.190 nan 0.000 0.443 129 P HA 0.168 nan 4.420 nan 0.000 0.271 129 P C 0.406 177.645 177.300 -0.101 0.000 1.233 129 P CA 0.033 63.052 63.100 -0.136 0.000 0.789 129 P CB 1.266 33.031 31.700 0.109 0.000 0.951 130 E N 1.479 121.658 120.200 -0.035 0.000 2.049 130 E HA -0.234 4.116 4.350 0.000 0.000 0.198 130 E C 2.228 178.834 176.600 0.011 0.000 1.007 130 E CA 2.509 58.896 56.400 -0.022 0.000 0.809 130 E CB -1.349 28.359 29.700 0.013 0.000 0.749 130 E HN 0.549 nan 8.360 nan 0.000 0.450 131 A N 0.113 122.960 122.820 0.045 0.000 1.917 131 A HA -0.272 4.048 4.320 0.000 0.000 0.219 131 A C 2.198 179.846 177.584 0.107 0.000 1.182 131 A CA 1.942 54.018 52.037 0.066 0.000 0.633 131 A CB -0.917 18.127 19.000 0.073 0.000 0.819 131 A HN 0.477 nan 8.150 nan 0.000 0.448 132 Y N -0.677 119.606 120.300 -0.028 0.000 2.231 132 Y HA -0.047 4.503 4.550 0.000 0.000 0.294 132 Y C 2.624 178.568 175.900 0.072 0.000 1.120 132 Y CA 1.364 59.456 58.100 -0.012 0.000 1.141 132 Y CB -0.174 38.260 38.460 -0.044 0.000 1.022 132 Y HN 0.246 nan 8.280 nan 0.000 0.523 133 R N 0.908 121.384 120.500 -0.040 0.000 2.117 133 R HA -0.212 4.128 4.340 0.000 0.000 0.243 133 R C 1.917 178.228 176.300 0.019 0.000 1.143 133 R CA 1.431 57.484 56.100 -0.077 0.000 0.968 133 R CB -0.614 29.564 30.300 -0.203 0.000 0.863 133 R HN 0.435 nan 8.270 nan 0.000 0.444 134 A N 0.476 123.291 122.820 -0.009 0.000 2.248 134 A HA 0.010 4.330 4.320 0.000 0.000 0.210 134 A C 1.791 179.344 177.584 -0.051 0.000 1.174 134 A CA 0.558 52.591 52.037 -0.007 0.000 0.750 134 A CB -0.157 18.842 19.000 -0.002 0.000 0.780 134 A HN 0.345 nan 8.150 nan 0.000 0.478 135 L N -2.035 119.102 121.223 -0.143 0.000 2.590 135 L HA 0.257 4.598 4.340 0.000 0.000 0.227 135 L C -0.084 176.518 176.870 -0.447 0.000 1.099 135 L CA -0.313 54.352 54.840 -0.291 0.000 0.872 135 L CB -0.023 41.846 42.059 -0.317 0.000 1.088 135 L HN 0.282 nan 8.230 nan 0.000 0.479 136 F N 0.417 120.238 119.950 -0.217 0.000 2.389 136 F HA 0.065 4.592 4.527 0.000 0.000 0.337 136 F C 1.541 177.280 175.800 -0.102 0.000 1.112 136 F CA -0.255 57.638 58.000 -0.179 0.000 1.192 136 F CB 0.585 39.455 39.000 -0.216 0.000 1.185 136 F HN -0.140 nan 8.300 nan 0.000 0.552 137 D N 1.338 121.795 120.400 0.096 0.000 2.087 137 D HA 0.028 4.668 4.640 0.000 0.000 0.192 137 D C 1.182 177.508 176.300 0.044 0.000 0.993 137 D CA 1.918 55.942 54.000 0.041 0.000 0.828 137 D CB -0.543 40.279 40.800 0.035 0.000 0.968 137 D HN 0.756 nan 8.370 nan 0.000 0.448 138 G N 0.309 109.144 108.800 0.058 0.000 2.819 138 G HA2 -0.166 3.794 3.960 0.000 0.000 0.682 138 G HA3 -0.166 3.794 3.960 0.000 0.000 0.682 138 G C -2.679 172.200 174.900 -0.036 0.000 1.481 138 G CA -0.663 44.444 45.100 0.011 0.000 0.904 138 G HN 0.067 nan 8.290 nan 0.000 0.563 139 P HA 0.307 nan 4.420 nan 0.000 0.269 139 P C 0.710 177.964 177.300 -0.077 0.000 1.215 139 P CA 0.454 63.488 63.100 -0.110 0.000 0.780 139 P CB 1.477 33.073 31.700 -0.174 0.000 0.898 140 S N 1.396 117.052 115.700 -0.072 0.000 2.475 140 S HA 0.166 4.636 4.470 0.000 0.000 0.224 140 S C 0.512 175.090 174.600 -0.038 0.000 1.042 140 S CA 0.603 58.779 58.200 -0.040 0.000 0.935 140 S CB -0.272 62.916 63.200 -0.020 0.000 0.801 140 S HN 0.392 nan 8.310 nan 0.000 0.509 141 V N 0.775 120.652 119.914 -0.062 0.000 3.188 141 V HA 0.825 4.945 4.120 0.000 0.000 0.305 141 V C -1.254 174.765 176.094 -0.124 0.000 1.232 141 V CA -0.739 61.531 62.300 -0.050 0.000 1.043 141 V CB 1.773 33.606 31.823 0.017 0.000 1.068 141 V HN 0.590 nan 8.190 nan 0.000 0.439 142 N N 0.563 119.216 118.700 -0.079 0.000 3.574 142 N HA 0.424 5.164 4.740 0.000 0.000 0.340 142 N C 0.654 176.169 175.510 0.009 0.000 1.650 142 N CA -0.219 52.768 53.050 -0.105 0.000 0.762 142 N CB 0.658 39.039 38.487 -0.176 0.000 2.206 142 N HN 0.736 nan 8.380 nan 0.000 0.621 143 I N 0.271 120.721 120.570 -0.199 0.000 2.423 143 I HA -0.233 3.937 4.170 0.000 0.000 0.254 143 I C 1.054 176.607 176.117 -0.939 0.000 1.151 143 I CA 1.278 62.200 61.300 -0.629 0.000 1.421 143 I CB -0.146 37.305 38.000 -0.915 0.000 1.079 143 I HN 0.508 nan 8.210 nan 0.000 0.431 144 S N 0.882 116.217 115.700 -0.609 0.000 2.400 144 S HA -0.189 4.281 4.470 0.000 0.000 0.232 144 S C 2.055 176.642 174.600 -0.022 0.000 1.025 144 S CA 1.308 59.423 58.200 -0.142 0.000 0.993 144 S CB -0.331 62.895 63.200 0.042 0.000 0.808 144 S HN 0.686 nan 8.310 nan 0.000 0.478 145 A N 0.916 123.703 122.820 -0.056 0.000 2.067 145 A HA 0.156 4.477 4.320 0.000 0.000 0.217 145 A C 2.000 179.563 177.584 -0.035 0.000 1.156 145 A CA 0.649 52.688 52.037 0.004 0.000 0.683 145 A CB -0.408 18.620 19.000 0.046 0.000 0.808 145 A HN 0.443 nan 8.150 nan 0.000 0.455 146 L N -2.065 119.070 121.223 -0.148 0.000 2.023 146 L HA -0.152 4.188 4.340 0.000 0.000 0.205 146 L C 2.665 179.533 176.870 -0.004 0.000 1.073 146 L CA 0.953 55.688 54.840 -0.174 0.000 0.745 146 L CB -0.743 41.095 42.059 -0.369 0.000 0.900 146 L HN 0.498 nan 8.230 nan 0.000 0.435 147 W N 1.274 122.534 121.300 -0.067 0.000 2.317 147 W HA -0.258 4.402 4.660 0.000 0.000 0.318 147 W C 2.665 179.161 176.519 -0.038 0.000 1.227 147 W CA 1.423 58.737 57.345 -0.051 0.000 1.269 147 W CB -1.040 28.400 29.460 -0.032 0.000 1.155 147 W HN 0.184 nan 8.180 nan 0.000 0.484 148 K N 0.265 120.804 120.400 0.231 0.000 2.000 148 K HA -0.244 4.076 4.320 0.000 0.000 0.218 148 K C 1.930 178.564 176.600 0.057 0.000 1.053 148 K CA 2.808 59.166 56.287 0.118 0.000 0.946 148 K CB -0.759 31.797 32.500 0.094 0.000 0.723 148 K HN -0.115 nan 8.250 nan 0.000 0.446 149 V N 1.425 121.340 119.914 0.001 0.000 2.282 149 V HA -0.282 3.838 4.120 0.000 0.000 0.249 149 V C 2.304 178.338 176.094 -0.100 0.000 1.057 149 V CA 2.027 64.262 62.300 -0.109 0.000 1.032 149 V CB -0.416 31.253 31.823 -0.256 0.000 0.645 149 V HN 0.373 nan 8.190 nan 0.000 0.447 150 L N -0.301 120.905 121.223 -0.029 0.000 2.376 150 L HA 0.114 4.454 4.340 0.000 0.000 0.219 150 L C 1.827 178.716 176.870 0.031 0.000 1.133 150 L CA 1.068 55.911 54.840 0.005 0.000 0.816 150 L CB -0.484 41.615 42.059 0.066 0.000 0.933 150 L HN 0.626 nan 8.230 nan 0.000 0.449 151 G N -0.110 108.715 108.800 0.042 0.000 2.176 151 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 151 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 151 G C 0.318 175.240 174.900 0.037 0.000 0.986 151 G CA -0.204 44.919 45.100 0.038 0.000 0.643 151 G HN 0.280 nan 8.290 nan 0.000 0.522 152 R N 0.889 121.415 120.500 0.044 0.000 2.580 152 R HA 0.557 4.897 4.340 0.000 0.000 0.267 152 R C -2.102 174.163 176.300 -0.058 0.000 1.125 152 R CA -1.281 54.797 56.100 -0.036 0.000 1.188 152 R CB 0.224 30.432 30.300 -0.152 0.000 1.155 152 R HN 0.146 nan 8.270 nan 0.000 0.586 153 P HA 0.001 nan 4.420 nan 0.000 0.271 153 P C -0.336 176.879 177.300 -0.141 0.000 1.216 153 P CA 0.028 63.054 63.100 -0.123 0.000 0.776 153 P CB 0.635 32.246 31.700 -0.147 0.000 0.881 154 E N 0.795 121.020 120.200 0.041 0.000 2.338 154 E HA -0.007 4.343 4.350 0.000 0.000 0.197 154 E C 0.224 176.973 176.600 0.248 0.000 1.007 154 E CA 0.599 57.141 56.400 0.236 0.000 0.849 154 E CB -0.246 29.566 29.700 0.187 0.000 0.774 154 E HN 0.188 nan 8.360 nan 0.000 0.506 155 V N 2.522 122.447 119.914 0.020 0.000 2.513 155 V HA 0.028 4.148 4.120 0.000 0.000 0.299 155 V C -0.535 175.416 176.094 -0.239 0.000 1.035 155 V CA -0.683 61.620 62.300 0.005 0.000 0.889 155 V CB 1.431 33.260 31.823 0.010 0.000 0.988 155 V HN 0.033 nan 8.190 nan 0.000 0.440 156 D N 3.337 123.604 120.400 -0.222 0.000 2.733 156 D HA -0.198 4.443 4.640 0.000 0.000 0.228 156 D C 1.557 177.452 176.300 -0.675 0.000 1.182 156 D CA 1.168 54.980 54.000 -0.314 0.000 0.620 156 D CB -0.723 40.015 40.800 -0.104 0.000 1.027 156 D HN 0.890 nan 8.370 nan 0.000 0.415 157 G N -0.501 107.286 108.800 -1.690 0.000 2.653 157 G HA2 0.275 4.236 3.960 0.000 0.000 0.212 157 G HA3 0.275 4.236 3.960 0.000 0.000 0.212 157 G C 1.181 175.448 174.900 -1.055 0.000 1.138 157 G CA 0.575 44.621 45.100 -1.757 0.000 0.782 157 G HN 0.909 nan 8.290 nan 0.000 0.535 158 G N -0.655 107.830 108.800 -0.524 0.000 2.642 158 G HA2 -0.066 3.894 3.960 0.000 0.000 0.231 158 G HA3 -0.066 3.894 3.960 0.000 0.000 0.231 158 G C -0.123 174.630 174.900 -0.245 0.000 1.338 158 G CA -0.192 44.794 45.100 -0.190 0.000 0.883 158 G HN 1.058 nan 8.290 nan 0.000 0.570 159 L N -0.008 120.654 121.223 -0.936 0.000 2.455 159 L HA 0.572 4.912 4.340 0.000 0.000 0.272 159 L C 0.524 177.078 176.870 -0.526 0.000 1.174 159 L CA -0.143 54.280 54.840 -0.695 0.000 0.869 159 L CB 1.046 42.594 42.059 -0.852 0.000 1.130 159 L HN 0.731 nan 8.230 nan 0.000 0.474 160 V N 6.374 126.127 119.914 -0.269 0.000 2.370 160 V HA 0.419 4.539 4.120 0.000 0.000 0.283 160 V C -0.201 175.798 176.094 -0.158 0.000 1.023 160 V CA -0.509 61.670 62.300 -0.201 0.000 0.857 160 V CB 1.416 33.087 31.823 -0.254 0.000 0.985 160 V HN 0.673 nan 8.190 nan 0.000 0.443 161 V N 4.433 124.323 119.914 -0.040 0.000 2.384 161 V HA 1.024 5.144 4.120 0.000 0.000 0.287 161 V C 0.202 176.434 176.094 0.231 0.000 1.020 161 V CA 0.503 62.831 62.300 0.047 0.000 0.850 161 V CB 0.997 32.857 31.823 0.062 0.000 0.987 161 V HN 0.917 nan 8.190 nan 0.000 0.436 162 G N 3.573 112.507 108.800 0.223 0.000 3.176 162 G HA2 0.795 4.755 3.960 0.000 0.000 0.272 162 G HA3 0.795 4.755 3.960 0.000 0.000 0.272 162 G C -0.665 174.304 174.900 0.115 0.000 1.349 162 G CA -0.171 45.158 45.100 0.381 0.000 0.953 162 G HN 1.095 nan 8.290 nan 0.000 0.559 163 T N -1.288 113.199 114.554 -0.112 0.000 2.677 163 T HA 0.456 4.806 4.350 0.000 0.000 0.305 163 T C -1.743 172.816 174.700 -0.235 0.000 1.569 163 T CA -0.509 61.407 62.100 -0.305 0.000 0.984 163 T CB 1.243 69.556 68.868 -0.925 0.000 1.629 163 T HN 0.486 nan 8.240 nan 0.000 0.494 164 I N 2.132 122.595 120.570 -0.178 0.000 2.530 164 I HA 0.544 4.714 4.170 0.000 0.000 0.297 164 I C -0.316 175.732 176.117 -0.116 0.000 1.011 164 I CA -0.997 60.225 61.300 -0.130 0.000 1.107 164 I CB 1.285 39.223 38.000 -0.104 0.000 1.285 164 I HN 0.573 nan 8.210 nan 0.000 0.436 165 I N 5.983 126.507 120.570 -0.077 0.000 2.352 165 I HA 0.213 4.383 4.170 0.000 0.000 0.290 165 I C 0.089 176.203 176.117 -0.006 0.000 1.036 165 I CA 0.205 61.483 61.300 -0.037 0.000 1.336 165 I CB -0.110 37.876 38.000 -0.023 0.000 1.407 165 I HN 0.325 nan 8.210 nan 0.000 0.497 166 K N 8.247 128.603 120.400 -0.073 0.000 2.259 166 K HA 0.564 4.884 4.320 0.000 0.000 0.252 166 K C -2.260 174.306 176.600 -0.057 0.000 0.936 166 K CA -1.650 54.567 56.287 -0.117 0.000 0.810 166 K CB 1.181 33.490 32.500 -0.318 0.000 1.143 166 K HN 0.402 nan 8.250 nan 0.000 0.427 167 P HA 0.048 nan 4.420 nan 0.000 0.269 167 P C 0.625 177.937 177.300 0.020 0.000 1.217 167 P CA -0.183 62.906 63.100 -0.020 0.000 0.783 167 P CB 0.988 32.685 31.700 -0.005 0.000 0.898 168 K N 0.325 120.728 120.400 0.005 0.000 2.001 168 K HA -0.149 4.171 4.320 0.000 0.000 0.214 168 K C 0.189 176.829 176.600 0.067 0.000 1.050 168 K CA 1.226 57.529 56.287 0.026 0.000 0.934 168 K CB -0.142 32.367 32.500 0.016 0.000 0.718 168 K HN 0.274 nan 8.250 nan 0.000 0.443 169 L N -1.974 119.292 121.223 0.072 0.000 2.388 169 L HA 0.419 4.759 4.340 0.000 0.000 0.264 169 L C 0.390 177.306 176.870 0.076 0.000 0.998 169 L CA 0.712 55.630 54.840 0.130 0.000 0.817 169 L CB 2.122 44.280 42.059 0.166 0.000 1.338 169 L HN 0.491 nan 8.230 nan 0.000 0.414 170 G N 1.863 110.736 108.800 0.121 0.000 2.336 170 G HA2 -0.124 3.836 3.960 0.000 0.000 0.194 170 G HA3 -0.124 3.836 3.960 0.000 0.000 0.194 170 G C -0.087 174.815 174.900 0.003 0.000 0.999 170 G CA -0.372 44.648 45.100 -0.133 0.000 0.669 170 G HN 0.398 nan 8.290 nan 0.000 0.482 171 L N 2.312 123.623 121.223 0.147 0.000 2.367 171 L HA 0.442 4.782 4.340 0.000 0.000 0.275 171 L C 1.243 178.243 176.870 0.217 0.000 1.129 171 L CA -0.619 54.334 54.840 0.188 0.000 0.839 171 L CB 0.607 42.841 42.059 0.292 0.000 1.133 171 L HN 0.100 nan 8.230 nan 0.000 0.453 172 R N 3.370 123.975 120.500 0.174 0.000 2.615 172 R HA 0.160 4.500 4.340 0.000 0.000 0.270 172 R C -1.495 174.906 176.300 0.168 0.000 1.081 172 R CA -1.527 54.669 56.100 0.160 0.000 1.154 172 R CB 0.736 31.105 30.300 0.115 0.000 1.063 172 R HN 0.322 nan 8.270 nan 0.000 0.519 173 P HA -0.282 nan 4.420 nan 0.000 0.212 173 P C 0.979 178.380 177.300 0.169 0.000 1.174 173 P CA 1.646 64.822 63.100 0.126 0.000 0.934 173 P CB 0.119 31.860 31.700 0.069 0.000 0.791 174 K N -0.210 120.256 120.400 0.110 0.000 2.001 174 K HA -0.156 4.164 4.320 0.000 0.000 0.214 174 K C -0.727 175.927 176.600 0.090 0.000 1.050 174 K CA 2.509 58.844 56.287 0.081 0.000 0.934 174 K CB -2.107 30.422 32.500 0.049 0.000 0.718 174 K HN 0.110 nan 8.250 nan 0.000 0.443 175 P HA -0.140 nan 4.420 nan 0.000 0.216 175 P C 1.346 178.704 177.300 0.097 0.000 1.153 175 P CA 1.225 64.378 63.100 0.089 0.000 0.858 175 P CB -0.204 31.551 31.700 0.092 0.000 0.789 176 F N 0.830 120.801 119.950 0.035 0.000 2.069 176 F HA -0.220 4.307 4.527 0.000 0.000 0.298 176 F C 2.271 178.080 175.800 0.015 0.000 1.113 176 F CA 1.967 59.986 58.000 0.032 0.000 1.214 176 F CB -0.864 38.162 39.000 0.043 0.000 0.978 176 F HN -0.121 nan 8.300 nan 0.000 0.474 177 A N -0.214 122.617 122.820 0.019 0.000 1.940 177 A HA -0.181 4.139 4.320 0.000 0.000 0.219 177 A C 2.015 179.574 177.584 -0.042 0.000 1.176 177 A CA 1.856 53.880 52.037 -0.021 0.000 0.631 177 A CB -0.668 18.376 19.000 0.074 0.000 0.814 177 A HN 0.460 nan 8.150 nan 0.000 0.446 178 E N -0.282 119.905 120.200 -0.021 0.000 2.216 178 E HA 0.067 4.417 4.350 0.000 0.000 0.192 178 E C 2.199 178.814 176.600 0.026 0.000 0.988 178 E CA 1.013 57.429 56.400 0.027 0.000 0.834 178 E CB -0.554 29.156 29.700 0.017 0.000 0.772 178 E HN 0.570 nan 8.360 nan 0.000 0.479 179 A N 0.320 123.086 122.820 -0.091 0.000 1.929 179 A HA -0.139 4.181 4.320 0.000 0.000 0.216 179 A C 2.529 180.003 177.584 -0.182 0.000 1.176 179 A CA 1.117 53.086 52.037 -0.114 0.000 0.628 179 A CB -0.774 18.118 19.000 -0.180 0.000 0.816 179 A HN 0.333 nan 8.150 nan 0.000 0.444 180 C N -1.501 117.581 119.300 -0.362 0.000 2.432 180 C HA -0.063 4.397 4.460 0.000 0.000 0.277 180 C C 2.608 177.470 174.990 -0.212 0.000 1.249 180 C CA 1.239 59.945 59.018 -0.520 0.000 1.725 180 C CB -1.495 25.794 27.740 -0.750 0.000 2.028 180 C HN 0.854 nan 8.230 nan 0.000 0.477 181 H N 1.544 120.623 119.070 0.016 0.000 2.265 181 H HA -0.164 4.392 4.556 0.000 0.000 0.295 181 H C 2.184 177.611 175.328 0.165 0.000 1.084 181 H CA 2.622 58.802 56.048 0.219 0.000 1.261 181 H CB -0.425 29.416 29.762 0.132 0.000 1.360 181 H HN 0.332 nan 8.280 nan 0.000 0.487 182 A N 0.136 122.985 122.820 0.048 0.000 1.873 182 A HA -0.229 4.091 4.320 0.000 0.000 0.218 182 A C 2.472 180.050 177.584 -0.011 0.000 1.193 182 A CA 1.848 53.890 52.037 0.008 0.000 0.629 182 A CB -1.484 17.563 19.000 0.079 0.000 0.826 182 A HN 0.612 nan 8.150 nan 0.000 0.447 183 F N -0.816 119.055 119.950 -0.132 0.000 2.134 183 F HA -0.182 4.346 4.527 0.000 0.000 0.299 183 F C 2.079 177.854 175.800 -0.041 0.000 1.097 183 F CA 1.526 59.437 58.000 -0.150 0.000 1.264 183 F CB -0.298 38.562 39.000 -0.232 0.000 1.001 183 F HN 0.402 nan 8.300 nan 0.000 0.479 184 W N 0.718 121.982 121.300 -0.060 0.000 2.364 184 W HA -0.141 4.519 4.660 0.000 0.000 0.281 184 W C 2.141 178.525 176.519 -0.225 0.000 1.219 184 W CA 0.900 58.177 57.345 -0.113 0.000 1.220 184 W CB -1.207 28.247 29.460 -0.011 0.000 1.127 184 W HN 0.130 nan 8.180 nan 0.000 0.556 185 L N -0.823 120.351 121.223 -0.081 0.000 2.265 185 L HA -0.085 4.255 4.340 0.000 0.000 0.215 185 L C 2.334 179.111 176.870 -0.154 0.000 1.117 185 L CA 1.526 56.287 54.840 -0.131 0.000 0.782 185 L CB -1.039 40.931 42.059 -0.149 0.000 0.914 185 L HN 0.003 nan 8.230 nan 0.000 0.441 186 G N -1.466 107.170 108.800 -0.272 0.000 2.727 186 G HA2 0.337 4.297 3.960 0.000 0.000 0.207 186 G HA3 0.337 4.297 3.960 0.000 0.000 0.207 186 G C 0.497 175.168 174.900 -0.381 0.000 1.060 186 G CA 0.560 45.471 45.100 -0.315 0.000 0.814 186 G HN 0.380 nan 8.290 nan 0.000 0.576 187 G N -0.409 108.047 108.800 -0.573 0.000 3.042 187 G HA2 0.483 4.443 3.960 0.000 0.000 0.278 187 G HA3 0.483 4.443 3.960 0.000 0.000 0.278 187 G C -0.379 174.539 174.900 0.029 0.000 1.371 187 G CA -0.155 44.700 45.100 -0.409 0.000 1.009 187 G HN -0.101 nan 8.290 nan 0.000 0.523 188 D N -1.296 119.239 120.400 0.225 0.000 2.431 188 D HA 0.121 4.761 4.640 0.000 0.000 0.235 188 D C -0.235 176.419 176.300 0.590 0.000 0.980 188 D CA 0.551 54.755 54.000 0.340 0.000 0.912 188 D CB 0.608 41.536 40.800 0.213 0.000 1.056 188 D HN 0.136 nan 8.370 nan 0.000 0.494 189 F N 1.154 121.325 119.950 0.369 0.000 2.508 189 F HA 0.542 5.069 4.527 0.000 0.000 0.325 189 F C -1.208 174.725 175.800 0.222 0.000 1.090 189 F CA -0.987 57.199 58.000 0.310 0.000 0.945 189 F CB 1.360 40.414 39.000 0.091 0.000 1.156 189 F HN -0.308 nan 8.300 nan 0.000 0.463 190 I N 5.548 126.021 120.570 -0.162 0.000 2.582 190 I HA 0.381 4.551 4.170 0.000 0.000 0.292 190 I C -1.145 174.621 176.117 -0.585 0.000 1.066 190 I CA -0.902 60.229 61.300 -0.282 0.000 1.053 190 I CB 2.234 40.008 38.000 -0.376 0.000 1.241 190 I HN 0.557 nan 8.210 nan 0.000 0.421 191 K N 5.079 125.228 120.400 -0.418 0.000 2.316 191 K HA 0.454 4.774 4.320 0.000 0.000 0.251 191 K C -0.909 175.521 176.600 -0.283 0.000 0.934 191 K CA -0.625 55.392 56.287 -0.450 0.000 0.802 191 K CB 1.691 34.125 32.500 -0.109 0.000 1.171 191 K HN 0.567 nan 8.250 nan 0.000 0.426 192 N N 1.968 120.471 118.700 -0.328 0.000 2.508 192 N HA -0.032 4.708 4.740 0.000 0.000 0.264 192 N C -0.842 174.605 175.510 -0.106 0.000 1.216 192 N CA -0.078 52.913 53.050 -0.099 0.000 0.943 192 N CB 0.639 39.063 38.487 -0.105 0.000 1.113 192 N HN 0.507 nan 8.380 nan 0.000 0.447 193 D N 0.931 121.311 120.400 -0.033 0.000 2.339 193 D HA -0.053 4.587 4.640 0.000 0.000 0.245 193 D C 1.239 177.514 176.300 -0.042 0.000 1.115 193 D CA -0.218 53.752 54.000 -0.050 0.000 0.917 193 D CB 0.725 41.518 40.800 -0.012 0.000 1.192 193 D HN 0.576 nan 8.370 nan 0.000 0.428 194 E N 2.789 122.979 120.200 -0.016 0.000 2.108 194 E HA -0.216 4.134 4.350 0.000 0.000 0.203 194 E C -1.186 175.436 176.600 0.037 0.000 1.022 194 E CA 1.361 57.802 56.400 0.069 0.000 0.823 194 E CB -1.932 27.906 29.700 0.229 0.000 0.744 194 E HN 0.425 nan 8.360 nan 0.000 0.456 195 P HA 0.019 nan 4.420 nan 0.000 0.231 195 P C 0.108 177.398 177.300 -0.016 0.000 1.168 195 P CA 0.487 63.596 63.100 0.015 0.000 0.779 195 P CB -0.049 31.670 31.700 0.033 0.000 0.844 196 Q N 0.042 119.823 119.800 -0.031 0.000 2.300 196 Q HA 0.408 4.748 4.340 0.000 0.000 0.280 196 Q C 0.949 176.896 176.000 -0.088 0.000 1.033 196 Q CA 0.624 56.381 55.803 -0.076 0.000 0.903 196 Q CB 0.444 29.119 28.738 -0.105 0.000 1.195 196 Q HN 0.181 nan 8.270 nan 0.000 0.386 197 G N 1.695 110.423 108.800 -0.120 0.000 3.454 197 G HA2 -0.023 3.937 3.960 0.000 0.000 0.162 197 G HA3 -0.023 3.937 3.960 0.000 0.000 0.162 197 G C -0.763 174.053 174.900 -0.140 0.000 1.223 197 G CA -0.424 44.616 45.100 -0.100 0.000 1.394 197 G HN 0.522 nan 8.290 nan 0.000 0.709 198 N N 1.177 119.790 118.700 -0.144 0.000 2.839 198 N HA 0.378 5.118 4.740 0.000 0.000 0.314 198 N C -0.048 175.318 175.510 -0.240 0.000 1.449 198 N CA -0.231 52.715 53.050 -0.173 0.000 1.050 198 N CB 0.293 38.702 38.487 -0.130 0.000 1.364 198 N HN 0.235 nan 8.380 nan 0.000 0.512 199 Q N 0.016 119.594 119.800 -0.371 0.000 2.492 199 Q HA 0.181 4.521 4.340 0.000 0.000 0.238 199 Q C -1.395 174.273 176.000 -0.554 0.000 1.045 199 Q CA -1.184 54.264 55.803 -0.592 0.000 0.934 199 Q CB 0.324 28.389 28.738 -1.122 0.000 1.276 199 Q HN 0.264 nan 8.270 nan 0.000 0.521 200 P HA -0.081 nan 4.420 nan 0.000 0.222 200 P C 0.310 177.544 177.300 -0.110 0.000 1.153 200 P CA 0.980 63.954 63.100 -0.210 0.000 0.798 200 P CB 0.057 31.712 31.700 -0.076 0.000 0.796 201 F N -1.129 118.807 119.950 -0.022 0.000 2.456 201 F HA 0.408 4.935 4.527 0.000 0.000 0.298 201 F C 0.996 176.783 175.800 -0.022 0.000 1.104 201 F CA 0.098 58.088 58.000 -0.017 0.000 1.435 201 F CB -0.861 38.132 39.000 -0.012 0.000 1.078 201 F HN -0.180 nan 8.300 nan 0.000 0.546 202 A N 0.906 123.660 122.820 -0.109 0.000 3.266 202 A HA 0.515 4.835 4.320 0.000 0.000 0.310 202 A C -2.841 174.642 177.584 -0.169 0.000 1.066 202 A CA -1.433 50.549 52.037 -0.090 0.000 0.839 202 A CB -0.408 18.563 19.000 -0.049 0.000 1.192 202 A HN -0.088 nan 8.150 nan 0.000 0.496 203 P HA -0.052 nan 4.420 nan 0.000 0.264 203 P C 1.418 178.651 177.300 -0.111 0.000 1.193 203 P CA -0.192 62.832 63.100 -0.127 0.000 0.763 203 P CB 0.690 32.334 31.700 -0.094 0.000 0.810 204 L N 5.489 126.637 121.223 -0.125 0.000 1.978 204 L HA -0.244 4.096 4.340 0.000 0.000 0.218 204 L C 1.967 178.807 176.870 -0.050 0.000 1.075 204 L CA 2.212 57.001 54.840 -0.086 0.000 0.767 204 L CB -0.916 41.081 42.059 -0.104 0.000 0.890 204 L HN 0.427 nan 8.230 nan 0.000 0.434 205 R N -0.239 120.152 120.500 -0.181 0.000 2.083 205 R HA -0.197 4.143 4.340 0.000 0.000 0.237 205 R C 1.804 178.137 176.300 0.054 0.000 1.137 205 R CA 1.962 57.916 56.100 -0.244 0.000 0.951 205 R CB -0.448 29.574 30.300 -0.463 0.000 0.851 205 R HN 0.538 nan 8.270 nan 0.000 0.434 206 D N -0.340 120.064 120.400 0.006 0.000 2.077 206 D HA -0.104 4.536 4.640 0.000 0.000 0.196 206 D C 1.871 178.204 176.300 0.054 0.000 0.986 206 D CA 1.595 55.616 54.000 0.035 0.000 0.829 206 D CB -0.760 40.047 40.800 0.011 0.000 0.983 206 D HN 0.092 nan 8.370 nan 0.000 0.453 207 T N 0.942 115.516 114.554 0.033 0.000 2.778 207 T HA -0.116 4.234 4.350 0.000 0.000 0.269 207 T C 1.770 176.522 174.700 0.086 0.000 1.050 207 T CA 0.641 62.769 62.100 0.046 0.000 1.137 207 T CB -0.073 68.752 68.868 -0.071 0.000 0.860 207 T HN 0.115 nan 8.240 nan 0.000 0.468 208 I N 0.901 121.552 120.570 0.136 0.000 2.584 208 I HA 0.061 4.232 4.170 0.000 0.000 0.255 208 I C 2.823 178.938 176.117 -0.003 0.000 1.145 208 I CA 0.619 62.024 61.300 0.175 0.000 1.462 208 I CB -1.352 36.888 38.000 0.399 0.000 1.102 208 I HN 0.184 nan 8.210 nan 0.000 0.433 209 A N 1.372 124.225 122.820 0.055 0.000 1.873 209 A HA -0.139 4.181 4.320 0.000 0.000 0.215 209 A C 2.322 179.847 177.584 -0.098 0.000 1.186 209 A CA 1.270 53.284 52.037 -0.038 0.000 0.616 209 A CB -0.816 18.206 19.000 0.037 0.000 0.823 209 A HN 0.365 nan 8.150 nan 0.000 0.442 210 L N -0.478 120.725 121.223 -0.033 0.000 2.141 210 L HA -0.115 4.225 4.340 0.000 0.000 0.209 210 L C 2.391 179.229 176.870 -0.053 0.000 1.094 210 L CA 0.683 55.507 54.840 -0.027 0.000 0.763 210 L CB -0.419 41.659 42.059 0.031 0.000 0.908 210 L HN 0.234 nan 8.230 nan 0.000 0.437 211 V N -0.025 119.844 119.914 -0.075 0.000 2.548 211 V HA -0.189 3.931 4.120 0.000 0.000 0.249 211 V C 2.709 178.649 176.094 -0.257 0.000 1.055 211 V CA 1.543 63.778 62.300 -0.109 0.000 1.065 211 V CB -0.608 31.116 31.823 -0.164 0.000 0.681 211 V HN 0.449 nan 8.190 nan 0.000 0.462 212 A N -0.541 121.896 122.820 -0.638 0.000 1.933 212 A HA -0.261 4.059 4.320 0.000 0.000 0.218 212 A C 2.164 179.486 177.584 -0.436 0.000 1.175 212 A CA 1.869 53.306 52.037 -1.000 0.000 0.628 212 A CB -0.516 17.753 19.000 -1.218 0.000 0.814 212 A HN 0.530 nan 8.150 nan 0.000 0.444 213 D N -0.011 120.226 120.400 -0.272 0.000 2.097 213 D HA -0.063 4.577 4.640 0.000 0.000 0.197 213 D C 2.149 178.409 176.300 -0.066 0.000 0.984 213 D CA 1.440 55.352 54.000 -0.146 0.000 0.826 213 D CB -0.075 40.660 40.800 -0.109 0.000 0.973 213 D HN 0.345 nan 8.370 nan 0.000 0.460 214 A N 0.667 123.495 122.820 0.012 0.000 2.067 214 A HA -0.098 4.222 4.320 0.000 0.000 0.219 214 A C 2.187 179.887 177.584 0.192 0.000 1.158 214 A CA 1.096 53.241 52.037 0.180 0.000 0.661 214 A CB -0.481 18.692 19.000 0.288 0.000 0.801 214 A HN 0.330 nan 8.150 nan 0.000 0.452 215 M N -0.912 118.663 119.600 -0.041 0.000 2.123 215 M HA -0.096 4.385 4.480 0.000 0.000 0.263 215 M C 2.247 178.389 176.300 -0.264 0.000 1.069 215 M CA 1.499 56.534 55.300 -0.442 0.000 1.133 215 M CB -0.103 32.232 32.600 -0.443 0.000 1.356 215 M HN 0.347 nan 8.290 nan 0.000 0.415 216 R N -0.219 120.180 120.500 -0.167 0.000 2.070 216 R HA -0.124 4.216 4.340 0.000 0.000 0.233 216 R C 2.269 178.535 176.300 -0.057 0.000 1.137 216 R CA 2.043 58.073 56.100 -0.117 0.000 0.945 216 R CB -0.332 29.903 30.300 -0.108 0.000 0.845 216 R HN 0.362 nan 8.270 nan 0.000 0.430 217 R N 0.181 120.678 120.500 -0.006 0.000 2.113 217 R HA -0.183 4.158 4.340 0.000 0.000 0.231 217 R C 2.362 178.734 176.300 0.120 0.000 1.129 217 R CA 1.981 58.125 56.100 0.073 0.000 0.915 217 R CB -0.671 29.703 30.300 0.123 0.000 0.837 217 R HN 0.268 nan 8.270 nan 0.000 0.430 218 A N 0.837 123.752 122.820 0.159 0.000 1.917 218 A HA -0.273 4.047 4.320 0.000 0.000 0.219 218 A C 2.063 179.614 177.584 -0.055 0.000 1.182 218 A CA 1.762 53.816 52.037 0.027 0.000 0.633 218 A CB -0.581 18.428 19.000 0.014 0.000 0.819 218 A HN 0.452 nan 8.150 nan 0.000 0.448 219 Q N -0.763 118.975 119.800 -0.103 0.000 2.224 219 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 219 Q C 1.281 177.259 176.000 -0.037 0.000 0.970 219 Q CA 1.197 56.948 55.803 -0.086 0.000 0.865 219 Q CB -0.163 28.517 28.738 -0.096 0.000 0.922 219 Q HN 0.634 nan 8.270 nan 0.000 0.445 220 D N 1.117 121.505 120.400 -0.020 0.000 2.103 220 D HA -0.113 4.527 4.640 0.000 0.000 0.199 220 D C 1.382 177.686 176.300 0.005 0.000 0.978 220 D CA 1.029 55.026 54.000 -0.005 0.000 0.829 220 D CB 0.063 40.862 40.800 -0.001 0.000 0.981 220 D HN 0.334 nan 8.370 nan 0.000 0.464 221 E N -0.337 119.874 120.200 0.018 0.000 2.418 221 E HA -0.036 4.314 4.350 0.000 0.000 0.197 221 E C 1.236 177.838 176.600 0.003 0.000 1.026 221 E CA 0.627 57.040 56.400 0.021 0.000 0.862 221 E CB 0.274 30.005 29.700 0.053 0.000 0.799 221 E HN 0.058 nan 8.360 nan 0.000 0.518 222 T N -1.259 113.291 114.554 -0.008 0.000 2.955 222 T HA 0.171 4.521 4.350 0.000 0.000 0.251 222 T C 0.958 175.654 174.700 -0.007 0.000 1.002 222 T CA 0.530 62.623 62.100 -0.013 0.000 0.970 222 T CB 0.797 69.649 68.868 -0.028 0.000 1.091 222 T HN 0.320 nan 8.240 nan 0.000 0.495 223 G N 2.566 111.361 108.800 -0.007 0.000 2.273 223 G HA2 -0.201 3.760 3.960 0.000 0.000 0.280 223 G HA3 -0.201 3.760 3.960 0.000 0.000 0.280 223 G C -0.281 174.618 174.900 -0.001 0.000 1.047 223 G CA 0.410 45.509 45.100 -0.002 0.000 0.869 223 G HN 0.536 nan 8.290 nan 0.000 0.502 224 E N -1.199 118.995 120.200 -0.010 0.000 2.446 224 E HA 0.687 5.037 4.350 0.000 0.000 0.276 224 E C -0.007 176.580 176.600 -0.021 0.000 0.969 224 E CA -0.648 55.747 56.400 -0.007 0.000 0.800 224 E CB 1.721 31.419 29.700 -0.002 0.000 1.341 224 E HN 0.714 nan 8.360 nan 0.000 0.460 225 A N 1.896 124.704 122.820 -0.020 0.000 2.328 225 A HA 0.443 4.763 4.320 0.000 0.000 0.284 225 A C -0.543 176.996 177.584 -0.075 0.000 1.160 225 A CA -0.417 51.593 52.037 -0.044 0.000 0.818 225 A CB 0.332 19.262 19.000 -0.118 0.000 1.087 225 A HN 0.256 nan 8.150 nan 0.000 0.504 226 K N 1.754 122.084 120.400 -0.117 0.000 2.259 226 K HA 0.666 4.986 4.320 0.000 0.000 0.249 226 K C -1.311 175.270 176.600 -0.033 0.000 0.942 226 K CA -0.756 55.380 56.287 -0.252 0.000 0.816 226 K CB 1.822 33.710 32.500 -1.020 0.000 1.155 226 K HN 0.433 nan 8.250 nan 0.000 0.428 227 L N 1.940 123.310 121.223 0.246 0.000 2.365 227 L HA 0.544 4.884 4.340 0.000 0.000 0.273 227 L C -0.939 176.197 176.870 0.443 0.000 1.000 227 L CA -0.723 54.294 54.840 0.295 0.000 0.819 227 L CB 0.907 43.127 42.059 0.269 0.000 1.284 227 L HN 0.545 nan 8.230 nan 0.000 0.418 228 F N 1.206 121.193 119.950 0.061 0.000 2.561 228 F HA 0.530 5.057 4.527 0.000 0.000 0.313 228 F C -0.142 175.491 175.800 -0.278 0.000 1.126 228 F CA -0.324 57.652 58.000 -0.041 0.000 0.918 228 F CB 2.117 41.315 39.000 0.331 0.000 1.199 228 F HN 0.349 nan 8.300 nan 0.000 0.444 229 S N 4.570 119.601 115.700 -1.116 0.000 2.474 229 S HA 0.761 5.232 4.470 0.000 0.000 0.320 229 S C -0.519 173.555 174.600 -0.877 0.000 1.067 229 S CA -0.432 57.328 58.200 -0.732 0.000 1.127 229 S CB 0.121 63.047 63.200 -0.456 0.000 0.971 229 S HN 0.819 nan 8.310 nan 0.000 0.472 230 A N 4.425 126.943 122.820 -0.502 0.000 2.274 230 A HA 0.476 4.796 4.320 0.000 0.000 0.309 230 A C 0.158 177.659 177.584 -0.139 0.000 1.226 230 A CA -0.711 51.202 52.037 -0.207 0.000 0.853 230 A CB 0.104 19.159 19.000 0.091 0.000 1.146 230 A HN 0.789 nan 8.150 nan 0.000 0.518 231 N N 2.007 120.641 118.700 -0.109 0.000 2.438 231 N HA 0.202 4.942 4.740 0.000 0.000 0.267 231 N C 0.206 175.690 175.510 -0.043 0.000 1.222 231 N CA 0.111 53.111 53.050 -0.083 0.000 0.930 231 N CB 0.076 38.519 38.487 -0.074 0.000 1.083 231 N HN 0.591 nan 8.380 nan 0.000 0.476 232 I N -0.425 120.117 120.570 -0.046 0.000 3.833 232 I HA 0.339 4.509 4.170 0.000 0.000 0.328 232 I C -0.447 175.659 176.117 -0.019 0.000 1.554 232 I CA -0.657 60.628 61.300 -0.025 0.000 1.116 232 I CB 0.158 38.135 38.000 -0.038 0.000 1.182 232 I HN 0.146 nan 8.210 nan 0.000 0.459 233 T N 2.752 117.288 114.554 -0.029 0.000 2.888 233 T HA 0.649 4.999 4.350 0.000 0.000 0.301 233 T C 0.225 174.913 174.700 -0.020 0.000 1.001 233 T CA 0.164 62.246 62.100 -0.029 0.000 1.147 233 T CB 1.170 70.018 68.868 -0.034 0.000 0.931 233 T HN 0.593 nan 8.240 nan 0.000 0.541 234 A N 2.377 125.187 122.820 -0.017 0.000 2.581 234 A HA 0.626 4.946 4.320 0.000 0.000 0.290 234 A C 0.167 177.745 177.584 -0.010 0.000 1.119 234 A CA -0.753 51.279 52.037 -0.009 0.000 0.670 234 A CB 0.918 19.919 19.000 0.002 0.000 1.280 234 A HN 0.586 nan 8.150 nan 0.000 0.425 235 D N 0.159 120.558 120.400 -0.002 0.000 2.162 235 D HA 0.048 4.688 4.640 0.000 0.000 0.205 235 D C -0.000 176.305 176.300 0.008 0.000 0.964 235 D CA 1.375 55.375 54.000 0.001 0.000 0.847 235 D CB 0.103 40.907 40.800 0.007 0.000 0.988 235 D HN 0.547 nan 8.370 nan 0.000 0.480 236 D N -0.266 120.150 120.400 0.026 0.000 2.312 236 D HA 0.087 4.727 4.640 0.000 0.000 0.252 236 D C -1.816 174.488 176.300 0.007 0.000 1.150 236 D CA -2.079 51.954 54.000 0.056 0.000 0.870 236 D CB 1.918 42.779 40.800 0.102 0.000 1.153 236 D HN -0.180 nan 8.370 nan 0.000 0.457 237 P HA -0.119 nan 4.420 nan 0.000 0.216 237 P C 0.980 178.047 177.300 -0.388 0.000 1.153 237 P CA 1.135 64.056 63.100 -0.299 0.000 0.858 237 P CB 0.009 31.385 31.700 -0.540 0.000 0.789 238 F N -0.712 119.251 119.950 0.023 0.000 2.365 238 F HA -0.093 4.434 4.527 0.000 0.000 0.300 238 F C 2.317 178.142 175.800 0.042 0.000 1.090 238 F CA 1.016 59.033 58.000 0.029 0.000 1.408 238 F CB -0.777 38.233 39.000 0.017 0.000 1.060 238 F HN -0.030 nan 8.300 nan 0.000 0.534 239 E N 0.851 121.135 120.200 0.140 0.000 2.122 239 E HA -0.056 4.294 4.350 0.000 0.000 0.190 239 E C 2.037 178.681 176.600 0.073 0.000 0.977 239 E CA 0.941 57.399 56.400 0.097 0.000 0.820 239 E CB -0.385 29.353 29.700 0.063 0.000 0.770 239 E HN 0.398 nan 8.360 nan 0.000 0.462 240 I N 0.476 121.072 120.570 0.044 0.000 2.142 240 I HA -0.257 3.913 4.170 0.000 0.000 0.240 240 I C 2.297 178.500 176.117 0.144 0.000 1.078 240 I CA 1.142 62.475 61.300 0.056 0.000 1.343 240 I CB -0.256 37.754 38.000 0.015 0.000 1.046 240 I HN 0.167 nan 8.210 nan 0.000 0.405 241 I N 0.731 121.383 120.570 0.138 0.000 2.151 241 I HA -0.346 3.824 4.170 0.000 0.000 0.243 241 I C 2.752 179.043 176.117 0.289 0.000 1.080 241 I CA 1.585 63.026 61.300 0.235 0.000 1.339 241 I CB -0.498 37.516 38.000 0.024 0.000 1.039 241 I HN 0.237 nan 8.210 nan 0.000 0.409 242 A N 0.651 123.590 122.820 0.199 0.000 1.930 242 A HA -0.174 4.146 4.320 0.000 0.000 0.217 242 A C 2.379 180.073 177.584 0.183 0.000 1.175 242 A CA 1.251 53.400 52.037 0.187 0.000 0.627 242 A CB -0.488 18.598 19.000 0.144 0.000 0.815 242 A HN 0.317 nan 8.150 nan 0.000 0.443 243 R N -0.786 119.798 120.500 0.140 0.000 2.070 243 R HA -0.107 4.233 4.340 0.000 0.000 0.233 243 R C 2.459 178.823 176.300 0.106 0.000 1.137 243 R CA 1.252 57.422 56.100 0.117 0.000 0.945 243 R CB -0.798 29.538 30.300 0.060 0.000 0.845 243 R HN 0.517 nan 8.270 nan 0.000 0.430 244 G N 1.332 110.142 108.800 0.018 0.000 2.491 244 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 244 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 244 G C 1.151 175.960 174.900 -0.153 0.000 1.180 244 G CA 0.899 45.807 45.100 -0.320 0.000 0.774 244 G HN 0.359 nan 8.290 nan 0.000 0.562 245 E N -0.689 119.619 120.200 0.181 0.000 2.077 245 E HA -0.169 4.181 4.350 0.000 0.000 0.193 245 E C 2.133 178.823 176.600 0.150 0.000 0.989 245 E CA 1.111 57.644 56.400 0.222 0.000 0.800 245 E CB -0.299 29.556 29.700 0.259 0.000 0.746 245 E HN 0.599 nan 8.360 nan 0.000 0.452 246 Y N 1.423 121.772 120.300 0.080 0.000 2.114 246 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 246 Y C 2.237 178.194 175.900 0.095 0.000 1.143 246 Y CA 1.364 59.510 58.100 0.076 0.000 1.135 246 Y CB -0.243 38.255 38.460 0.065 0.000 0.980 246 Y HN -0.193 nan 8.280 nan 0.000 0.499 247 V N 0.772 120.741 119.914 0.091 0.000 2.295 247 V HA -0.344 3.776 4.120 0.000 0.000 0.246 247 V C 2.415 178.548 176.094 0.066 0.000 1.049 247 V CA 2.167 64.527 62.300 0.100 0.000 1.024 247 V CB -0.801 31.084 31.823 0.103 0.000 0.648 247 V HN 0.470 nan 8.190 nan 0.000 0.447 248 L N -0.551 120.654 121.223 -0.029 0.000 2.056 248 L HA -0.194 4.146 4.340 0.000 0.000 0.207 248 L C 2.536 179.424 176.870 0.030 0.000 1.078 248 L CA 1.714 56.546 54.840 -0.013 0.000 0.749 248 L CB -0.619 41.417 42.059 -0.038 0.000 0.901 248 L HN 0.344 nan 8.230 nan 0.000 0.433 249 E N -0.177 120.012 120.200 -0.018 0.000 2.058 249 E HA -0.199 4.151 4.350 0.000 0.000 0.194 249 E C 2.106 178.649 176.600 -0.094 0.000 0.997 249 E CA 1.939 58.309 56.400 -0.049 0.000 0.801 249 E CB 0.053 29.706 29.700 -0.079 0.000 0.746 249 E HN 0.331 nan 8.360 nan 0.000 0.450 250 T N -0.144 114.291 114.554 -0.198 0.000 2.788 250 T HA -0.119 4.231 4.350 0.000 0.000 0.268 250 T C 1.198 175.812 174.700 -0.143 0.000 1.044 250 T CA 0.936 62.883 62.100 -0.255 0.000 1.139 250 T CB -0.243 68.338 68.868 -0.479 0.000 0.867 250 T HN 0.113 nan 8.240 nan 0.000 0.454 251 F N 1.130 120.989 119.950 -0.151 0.000 2.558 251 F HA 0.219 4.746 4.527 0.000 0.000 0.298 251 F C 2.169 177.896 175.800 -0.122 0.000 1.119 251 F CA 0.186 58.115 58.000 -0.118 0.000 1.451 251 F CB -0.999 37.951 39.000 -0.083 0.000 1.091 251 F HN 0.302 nan 8.300 nan 0.000 0.563 252 G N 1.164 109.992 108.800 0.047 0.000 2.752 252 G HA2 -0.512 3.448 3.960 0.000 0.000 0.349 252 G HA3 -0.512 3.448 3.960 0.000 0.000 0.349 252 G C 1.292 176.189 174.900 -0.003 0.000 1.181 252 G CA 1.260 46.360 45.100 -0.000 0.000 0.949 252 G HN 0.365 nan 8.290 nan 0.000 0.562 253 E N 1.106 121.284 120.200 -0.037 0.000 2.153 253 E HA -0.005 4.345 4.350 0.000 0.000 0.194 253 E C 1.852 178.386 176.600 -0.111 0.000 0.988 253 E CA 1.378 57.746 56.400 -0.054 0.000 0.811 253 E CB -0.215 29.444 29.700 -0.070 0.000 0.746 253 E HN 0.493 nan 8.360 nan 0.000 0.466 254 N N 0.278 118.878 118.700 -0.167 0.000 2.313 254 N HA 0.194 4.934 4.740 0.000 0.000 0.207 254 N C 0.846 176.302 175.510 -0.091 0.000 1.141 254 N CA 0.635 53.455 53.050 -0.383 0.000 0.830 254 N CB 0.590 38.883 38.487 -0.322 0.000 1.008 254 N HN 0.215 nan 8.380 nan 0.000 0.481 255 A N 0.816 123.645 122.820 0.015 0.000 1.972 255 A HA -0.142 4.178 4.320 0.000 0.000 0.219 255 A C 2.267 179.877 177.584 0.043 0.000 1.169 255 A CA 1.700 53.756 52.037 0.031 0.000 0.635 255 A CB -0.425 18.598 19.000 0.039 0.000 0.810 255 A HN 0.385 nan 8.150 nan 0.000 0.446 256 S N -1.034 114.740 115.700 0.124 0.000 2.515 256 S HA -0.097 4.373 4.470 0.000 0.000 0.231 256 S C 1.238 175.980 174.600 0.237 0.000 0.987 256 S CA 1.045 59.349 58.200 0.173 0.000 0.936 256 S CB -0.585 62.726 63.200 0.185 0.000 0.766 256 S HN 0.663 nan 8.310 nan 0.000 0.528 257 H N 0.565 119.628 119.070 -0.012 0.000 2.539 257 H HA 0.459 5.015 4.556 0.000 0.000 0.269 257 H C -0.016 175.270 175.328 -0.069 0.000 0.980 257 H CA -0.551 55.488 56.048 -0.016 0.000 1.152 257 H CB -0.084 29.684 29.762 0.010 0.000 1.407 257 H HN 0.280 nan 8.280 nan 0.000 0.564 258 V N 0.847 120.743 119.914 -0.031 0.000 2.427 258 V HA 0.677 4.797 4.120 0.000 0.000 0.286 258 V C 0.500 176.542 176.094 -0.086 0.000 1.034 258 V CA -1.071 61.117 62.300 -0.187 0.000 0.893 258 V CB 1.388 32.934 31.823 -0.462 0.000 0.982 258 V HN 0.337 nan 8.190 nan 0.000 0.452 259 A N 5.270 128.038 122.820 -0.088 0.000 2.325 259 A HA 0.855 5.175 4.320 0.000 0.000 0.333 259 A C -0.690 176.893 177.584 -0.003 0.000 1.155 259 A CA -0.648 51.434 52.037 0.075 0.000 0.814 259 A CB 0.811 19.929 19.000 0.196 0.000 1.206 259 A HN 0.825 nan 8.150 nan 0.000 0.482 260 L N 2.712 123.966 121.223 0.051 0.000 2.265 260 L HA 0.375 4.715 4.340 0.000 0.000 0.289 260 L C -0.442 176.450 176.870 0.036 0.000 1.033 260 L CA -0.291 54.524 54.840 -0.041 0.000 0.814 260 L CB 1.172 43.173 42.059 -0.097 0.000 1.203 260 L HN 0.606 nan 8.230 nan 0.000 0.423 261 L N 5.257 126.456 121.223 -0.041 0.000 2.282 261 L HA 0.576 4.916 4.340 0.000 0.000 0.288 261 L C -1.013 175.814 176.870 -0.072 0.000 1.033 261 L CA -0.438 54.355 54.840 -0.079 0.000 0.807 261 L CB 1.661 43.581 42.059 -0.231 0.000 1.209 261 L HN 0.323 nan 8.230 nan 0.000 0.423 262 V N 3.948 123.826 119.914 -0.060 0.000 2.482 262 V HA 0.165 4.285 4.120 0.000 0.000 0.295 262 V C -0.389 175.622 176.094 -0.138 0.000 1.026 262 V CA -0.830 61.415 62.300 -0.092 0.000 0.856 262 V CB 1.748 33.510 31.823 -0.103 0.000 1.001 262 V HN 0.617 nan 8.190 nan 0.000 0.424 263 D N 3.874 124.216 120.400 -0.096 0.000 2.455 263 D HA 0.164 4.804 4.640 0.000 0.000 0.234 263 D C 1.402 177.610 176.300 -0.154 0.000 1.224 263 D CA 0.651 54.598 54.000 -0.088 0.000 0.999 263 D CB 1.212 42.001 40.800 -0.019 0.000 1.072 263 D HN 0.663 nan 8.370 nan 0.000 0.514 264 G N 2.370 110.949 108.800 -0.368 0.000 2.443 264 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 264 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 264 G C 1.261 176.107 174.900 -0.090 0.000 1.131 264 G CA 0.393 45.183 45.100 -0.518 0.000 0.775 264 G HN 0.513 nan 8.290 nan 0.000 0.547 265 Y N 1.288 121.587 120.300 -0.001 0.000 2.114 265 Y HA -0.113 4.437 4.550 0.000 0.000 0.284 265 Y C 2.925 178.847 175.900 0.036 0.000 1.119 265 Y CA 2.043 60.209 58.100 0.110 0.000 1.108 265 Y CB -0.359 38.197 38.460 0.160 0.000 0.995 265 Y HN 0.096 nan 8.280 nan 0.000 0.491 266 V N -1.307 118.674 119.914 0.112 0.000 3.078 266 V HA 0.016 4.136 4.120 0.000 0.000 0.265 266 V C 1.468 177.551 176.094 -0.020 0.000 1.122 266 V CA 1.741 64.064 62.300 0.038 0.000 1.141 266 V CB -0.950 30.914 31.823 0.069 0.000 0.735 266 V HN 0.423 nan 8.190 nan 0.000 0.498 267 A N -0.899 121.895 122.820 -0.044 0.000 2.287 267 A HA 0.666 4.986 4.320 0.000 0.000 0.214 267 A C 1.514 179.061 177.584 -0.061 0.000 1.228 267 A CA 0.885 52.894 52.037 -0.048 0.000 0.939 267 A CB -0.041 18.929 19.000 -0.049 0.000 0.992 267 A HN 1.859 nan 8.150 nan 0.000 0.502 268 G N -1.313 107.440 108.800 -0.079 0.000 2.741 268 G HA2 0.162 4.122 3.960 0.000 0.000 0.222 268 G HA3 0.162 4.122 3.960 0.000 0.000 0.222 268 G C 1.076 175.946 174.900 -0.050 0.000 1.364 268 G CA 0.250 45.308 45.100 -0.070 0.000 0.866 268 G HN 1.486 nan 8.290 nan 0.000 0.555 269 A N -0.800 122.016 122.820 -0.008 0.000 1.927 269 A HA 0.113 4.433 4.320 0.000 0.000 0.220 269 A C 3.003 180.587 177.584 0.000 0.000 1.185 269 A CA 4.010 56.061 52.037 0.024 0.000 0.639 269 A CB -1.014 18.018 19.000 0.053 0.000 0.820 269 A HN 2.504 nan 8.150 nan 0.000 0.451 270 A N -0.820 121.991 122.820 -0.015 0.000 2.066 270 A HA 0.312 4.632 4.320 0.000 0.000 0.218 270 A C 2.385 179.941 177.584 -0.047 0.000 1.157 270 A CA 1.676 53.696 52.037 -0.028 0.000 0.670 270 A CB -0.781 18.202 19.000 -0.028 0.000 0.804 270 A HN 0.991 nan 8.150 nan 0.000 0.453 271 A N 0.633 123.420 122.820 -0.054 0.000 1.835 271 A HA -0.054 4.266 4.320 0.000 0.000 0.215 271 A C 1.951 179.499 177.584 -0.060 0.000 1.199 271 A CA 1.535 53.534 52.037 -0.064 0.000 0.615 271 A CB -0.632 18.322 19.000 -0.077 0.000 0.838 271 A HN 0.339 nan 8.150 nan 0.000 0.444 272 I N 0.523 121.045 120.570 -0.081 0.000 2.181 272 I HA -0.255 3.915 4.170 0.000 0.000 0.247 272 I C 2.447 178.553 176.117 -0.018 0.000 1.081 272 I CA 2.322 63.581 61.300 -0.068 0.000 1.340 272 I CB -1.882 36.072 38.000 -0.076 0.000 1.036 272 I HN 0.293 nan 8.210 nan 0.000 0.417 273 T N 0.024 114.569 114.554 -0.016 0.000 2.951 273 T HA -0.082 4.268 4.350 0.000 0.000 0.268 273 T C 1.839 176.517 174.700 -0.037 0.000 1.073 273 T CA 1.459 63.551 62.100 -0.014 0.000 1.134 273 T CB -0.161 68.703 68.868 -0.007 0.000 0.884 273 T HN 0.373 nan 8.240 nan 0.000 0.479 274 T N 2.086 116.610 114.554 -0.050 0.000 2.668 274 T HA -0.011 4.339 4.350 0.000 0.000 0.262 274 T C 2.451 177.133 174.700 -0.030 0.000 1.045 274 T CA 1.219 63.271 62.100 -0.080 0.000 1.152 274 T CB -0.578 68.230 68.868 -0.101 0.000 0.864 274 T HN 0.411 nan 8.240 nan 0.000 0.419 275 A N 1.846 124.699 122.820 0.055 0.000 1.877 275 A HA -0.120 4.200 4.320 0.000 0.000 0.216 275 A C 2.249 179.919 177.584 0.143 0.000 1.186 275 A CA 2.108 54.266 52.037 0.201 0.000 0.620 275 A CB -0.609 18.478 19.000 0.145 0.000 0.822 275 A HN 0.342 nan 8.150 nan 0.000 0.443 276 R N 0.140 120.671 120.500 0.053 0.000 2.127 276 R HA -0.082 4.258 4.340 0.000 0.000 0.238 276 R C 1.957 178.257 176.300 -0.000 0.000 1.134 276 R CA 2.037 58.154 56.100 0.027 0.000 0.975 276 R CB -0.368 29.936 30.300 0.007 0.000 0.865 276 R HN 0.582 nan 8.270 nan 0.000 0.447 277 R N -1.420 119.054 120.500 -0.043 0.000 2.254 277 R HA 0.152 4.492 4.340 0.000 0.000 0.193 277 R C 1.908 178.110 176.300 -0.164 0.000 0.929 277 R CA 0.478 56.529 56.100 -0.081 0.000 1.038 277 R CB 0.048 30.299 30.300 -0.082 0.000 1.009 277 R HN 0.012 nan 8.270 nan 0.000 0.512 278 R N 0.516 120.844 120.500 -0.286 0.000 2.173 278 R HA 0.059 4.400 4.340 0.000 0.000 0.208 278 R C -0.345 175.458 176.300 -0.828 0.000 1.035 278 R CA 1.020 56.734 56.100 -0.644 0.000 1.004 278 R CB 0.344 30.012 30.300 -1.053 0.000 0.917 278 R HN -0.001 nan 8.270 nan 0.000 0.462 279 F N 0.592 120.536 119.950 -0.009 0.000 2.646 279 F HA 0.413 4.940 4.527 0.000 0.000 0.336 279 F C -1.824 173.975 175.800 -0.001 0.000 1.437 279 F CA -2.264 55.736 58.000 0.001 0.000 1.142 279 F CB 1.899 40.903 39.000 0.006 0.000 1.530 279 F HN -0.063 nan 8.300 nan 0.000 0.591 280 P HA -0.093 nan 4.420 nan 0.000 0.223 280 P C 0.640 177.983 177.300 0.070 0.000 1.151 280 P CA 1.285 64.421 63.100 0.061 0.000 0.787 280 P CB 0.525 32.237 31.700 0.020 0.000 0.788 281 D N -0.479 119.979 120.400 0.096 0.000 2.277 281 D HA -0.003 4.637 4.640 0.000 0.000 0.208 281 D C 0.359 176.720 176.300 0.101 0.000 0.962 281 D CA 0.690 54.743 54.000 0.088 0.000 0.865 281 D CB -0.364 40.489 40.800 0.089 0.000 0.939 281 D HN 0.282 nan 8.370 nan 0.000 0.510 282 N N -0.203 118.571 118.700 0.124 0.000 2.456 282 N HA 0.202 4.943 4.740 0.000 0.000 0.296 282 N C -0.698 174.900 175.510 0.147 0.000 1.102 282 N CA -0.642 52.479 53.050 0.119 0.000 0.924 282 N CB 1.231 39.756 38.487 0.063 0.000 1.186 282 N HN -0.096 nan 8.380 nan 0.000 0.492 283 F N 2.281 122.234 119.950 0.005 0.000 2.557 283 F HA 0.131 4.659 4.527 0.000 0.000 0.384 283 F C -0.152 175.667 175.800 0.032 0.000 1.057 283 F CA -0.488 57.513 58.000 0.002 0.000 1.169 283 F CB 0.294 39.289 39.000 -0.009 0.000 1.070 283 F HN 0.319 nan 8.300 nan 0.000 0.554 284 L N 8.290 129.416 121.223 -0.162 0.000 2.282 284 L HA 0.196 4.536 4.340 0.000 0.000 0.287 284 L C -0.640 176.156 176.870 -0.123 0.000 1.075 284 L CA -0.146 54.651 54.840 -0.071 0.000 0.839 284 L CB -0.227 41.793 42.059 -0.065 0.000 1.219 284 L HN 0.633 nan 8.230 nan 0.000 0.434 285 H N 4.339 123.449 119.070 0.067 0.000 2.846 285 H HA 0.103 4.659 4.556 0.000 0.000 0.278 285 H C -1.155 174.272 175.328 0.165 0.000 1.117 285 H CA -0.681 55.494 56.048 0.211 0.000 1.406 285 H CB 0.373 30.372 29.762 0.395 0.000 1.445 285 H HN 0.652 nan 8.280 nan 0.000 0.469 286 Y N 7.048 127.508 120.300 0.265 0.000 2.600 286 Y HA 0.071 4.621 4.550 0.000 0.000 0.351 286 Y C -0.522 175.551 175.900 0.287 0.000 1.042 286 Y CA -0.647 57.554 58.100 0.169 0.000 1.333 286 Y CB -0.593 37.886 38.460 0.033 0.000 1.172 286 Y HN 0.659 nan 8.280 nan 0.000 0.517 287 H N 6.739 126.021 119.070 0.353 0.000 2.580 287 H HA 0.320 4.876 4.556 0.000 0.000 0.322 287 H C -0.261 175.279 175.328 0.352 0.000 1.082 287 H CA -0.964 55.253 56.048 0.282 0.000 1.383 287 H CB 0.703 30.485 29.762 0.034 0.000 1.450 287 H HN 0.732 nan 8.280 nan 0.000 0.505 288 R N 4.032 124.568 120.500 0.059 0.000 2.230 288 R HA 0.584 4.924 4.340 0.000 0.000 0.337 288 R C -1.668 174.313 176.300 -0.532 0.000 1.063 288 R CA -0.807 55.222 56.100 -0.119 0.000 0.935 288 R CB 0.773 30.962 30.300 -0.185 0.000 1.121 288 R HN 0.438 nan 8.270 nan 0.000 0.486 289 A N 2.143 124.720 122.820 -0.405 0.000 2.359 289 A HA 0.714 5.034 4.320 0.000 0.000 0.303 289 A C 0.794 178.380 177.584 0.002 0.000 1.066 289 A CA -0.121 51.770 52.037 -0.245 0.000 0.730 289 A CB 1.656 20.480 19.000 -0.293 0.000 1.211 289 A HN 0.982 nan 8.150 nan 0.000 0.439 290 G N 2.096 110.899 108.800 0.006 0.000 2.397 290 G HA2 -0.293 3.667 3.960 0.000 0.000 0.211 290 G HA3 -0.293 3.667 3.960 0.000 0.000 0.211 290 G C 1.343 176.047 174.900 -0.327 0.000 1.077 290 G CA 0.904 46.020 45.100 0.027 0.000 0.649 290 G HN 2.127 nan 8.290 nan 0.000 0.511 291 H N 1.608 119.925 119.070 -1.255 0.000 2.421 291 H HA -0.210 4.347 4.556 0.001 0.000 0.287 291 H C 2.445 177.342 175.328 -0.719 0.000 1.129 291 H CA 2.768 57.774 56.048 -1.737 0.000 1.179 291 H CB -1.309 27.819 29.762 -1.057 0.000 1.352 291 H HN 0.967 nan 8.280 nan 0.000 0.488 292 G N 0.903 109.137 108.800 -0.942 0.000 2.469 292 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 292 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 292 G C 2.182 176.849 174.900 -0.388 0.000 1.150 292 G CA 2.275 46.968 45.100 -0.678 0.000 0.763 292 G HN 0.817 nan 8.290 nan 0.000 0.561 293 A N -0.291 122.374 122.820 -0.258 0.000 1.929 293 A HA -0.128 4.192 4.320 0.000 0.000 0.221 293 A C 2.587 180.088 177.584 -0.140 0.000 1.211 293 A CA 2.730 54.689 52.037 -0.129 0.000 0.657 293 A CB -0.724 18.263 19.000 -0.022 0.000 0.827 293 A HN 0.431 nan 8.150 nan 0.000 0.462 294 V N -2.390 117.408 119.914 -0.194 0.000 2.672 294 V HA -0.071 4.050 4.120 0.000 0.000 0.242 294 V C 2.549 178.454 176.094 -0.315 0.000 1.059 294 V CA 1.875 64.035 62.300 -0.234 0.000 1.081 294 V CB -0.699 30.969 31.823 -0.259 0.000 0.752 294 V HN 0.550 nan 8.190 nan 0.000 0.472 295 T N -0.114 114.203 114.554 -0.395 0.000 2.821 295 T HA -0.095 4.255 4.350 0.000 0.000 0.267 295 T C 1.199 175.765 174.700 -0.223 0.000 1.046 295 T CA 1.214 63.116 62.100 -0.329 0.000 1.139 295 T CB -0.188 68.429 68.868 -0.419 0.000 0.871 295 T HN 0.416 nan 8.240 nan 0.000 0.454 296 S N 1.765 117.316 115.700 -0.249 0.000 2.643 296 S HA -0.044 4.426 4.470 0.000 0.000 0.310 296 S C -1.087 173.453 174.600 -0.100 0.000 1.253 296 S CA -1.009 57.091 58.200 -0.166 0.000 1.047 296 S CB 0.738 63.847 63.200 -0.152 0.000 0.767 296 S HN 0.179 nan 8.310 nan 0.000 0.498 297 P HA -0.163 nan 4.420 nan 0.000 0.217 297 P C 1.191 178.466 177.300 -0.042 0.000 1.150 297 P CA 1.325 64.407 63.100 -0.030 0.000 0.832 297 P CB -0.006 31.685 31.700 -0.015 0.000 0.787 298 Q N 0.129 119.897 119.800 -0.053 0.000 2.077 298 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 298 Q C 1.380 177.339 176.000 -0.069 0.000 0.989 298 Q CA 0.990 56.760 55.803 -0.056 0.000 0.853 298 Q CB -0.617 28.091 28.738 -0.050 0.000 0.907 298 Q HN 0.184 nan 8.270 nan 0.000 0.418 299 S N 0.498 116.154 115.700 -0.075 0.000 2.531 299 S HA 0.036 4.506 4.470 0.000 0.000 0.279 299 S C 0.579 175.132 174.600 -0.079 0.000 1.305 299 S CA -0.370 57.787 58.200 -0.072 0.000 1.058 299 S CB 0.537 63.690 63.200 -0.078 0.000 0.899 299 S HN 0.092 nan 8.310 nan 0.000 0.493 300 K N 3.752 124.092 120.400 -0.101 0.000 2.437 300 K HA 0.235 4.555 4.320 0.000 0.000 0.205 300 K C 0.191 176.814 176.600 0.037 0.000 1.026 300 K CA 0.085 56.275 56.287 -0.162 0.000 1.153 300 K CB 0.274 32.406 32.500 -0.613 0.000 0.863 300 K HN 0.539 nan 8.250 nan 0.000 0.502 301 R N -1.011 119.525 120.500 0.060 0.000 2.867 301 R HA 0.513 4.854 4.340 0.000 0.000 0.268 301 R C 0.369 176.709 176.300 0.067 0.000 1.014 301 R CA -0.109 56.067 56.100 0.128 0.000 0.946 301 R CB 1.829 32.214 30.300 0.142 0.000 1.208 301 R HN 0.141 nan 8.270 nan 0.000 0.477 302 G N 0.441 109.317 108.800 0.126 0.000 2.742 302 G HA2 -0.286 3.674 3.960 0.000 0.000 0.255 302 G HA3 -0.286 3.674 3.960 0.000 0.000 0.255 302 G C -1.211 173.824 174.900 0.224 0.000 1.322 302 G CA 0.338 45.498 45.100 0.101 0.000 0.967 302 G HN 0.731 nan 8.290 nan 0.000 0.556 303 Y N -2.264 118.090 120.300 0.089 0.000 2.670 303 Y HA 0.800 5.350 4.550 0.001 0.000 0.334 303 Y C 0.268 176.183 175.900 0.024 0.000 1.185 303 Y CA -0.490 57.652 58.100 0.071 0.000 1.053 303 Y CB 0.537 39.080 38.460 0.138 0.000 1.298 303 Y HN 0.638 nan 8.280 nan 0.000 0.459 304 T N 0.510 115.184 114.554 0.200 0.000 2.813 304 T HA 0.403 4.753 4.350 0.000 0.000 0.297 304 T C 1.202 176.091 174.700 0.315 0.000 1.036 304 T CA 0.505 62.688 62.100 0.138 0.000 1.044 304 T CB 1.021 69.927 68.868 0.064 0.000 0.993 304 T HN 0.891 nan 8.240 nan 0.000 0.535 305 A N 1.756 124.724 122.820 0.246 0.000 1.930 305 A HA 0.057 4.377 4.320 0.000 0.000 0.215 305 A C 1.939 179.702 177.584 0.297 0.000 1.176 305 A CA 1.036 53.251 52.037 0.296 0.000 0.632 305 A CB -0.882 18.241 19.000 0.204 0.000 0.819 305 A HN 0.849 nan 8.150 nan 0.000 0.445 306 F N 1.084 121.125 119.950 0.152 0.000 2.065 306 F HA -0.246 4.282 4.527 0.000 0.000 0.298 306 F C 2.203 178.113 175.800 0.183 0.000 1.112 306 F CA 2.373 60.448 58.000 0.124 0.000 1.212 306 F CB -0.447 38.612 39.000 0.098 0.000 0.975 306 F HN 0.038 nan 8.300 nan 0.000 0.476 307 V N 0.256 120.394 119.914 0.373 0.000 2.282 307 V HA -0.384 3.736 4.120 0.000 0.000 0.249 307 V C 2.401 178.662 176.094 0.279 0.000 1.057 307 V CA 2.406 64.940 62.300 0.391 0.000 1.032 307 V CB -1.160 30.966 31.823 0.505 0.000 0.645 307 V HN 0.535 nan 8.190 nan 0.000 0.447 308 H N -0.065 119.140 119.070 0.225 0.000 2.265 308 H HA -0.227 4.330 4.556 0.000 0.000 0.295 308 H C 2.336 177.650 175.328 -0.023 0.000 1.084 308 H CA 2.331 58.491 56.048 0.187 0.000 1.261 308 H CB -0.873 29.102 29.762 0.355 0.000 1.360 308 H HN 0.444 nan 8.280 nan 0.000 0.487 309 C N 0.536 119.730 119.300 -0.178 0.000 2.413 309 C HA -0.110 4.350 4.460 0.000 0.000 0.277 309 C C 2.807 177.607 174.990 -0.318 0.000 1.228 309 C CA 1.411 60.219 59.018 -0.350 0.000 1.731 309 C CB -0.826 26.751 27.740 -0.271 0.000 2.042 309 C HN 0.626 nan 8.230 nan 0.000 0.468 310 K N 0.064 120.277 120.400 -0.312 0.000 2.103 310 K HA -0.127 4.193 4.320 0.000 0.000 0.207 310 K C 2.082 178.671 176.600 -0.019 0.000 1.048 310 K CA 1.483 57.640 56.287 -0.217 0.000 0.930 310 K CB -0.196 32.045 32.500 -0.431 0.000 0.716 310 K HN 0.458 nan 8.250 nan 0.000 0.444 311 M N -0.206 119.404 119.600 0.018 0.000 2.117 311 M HA -0.143 4.338 4.480 0.000 0.000 0.262 311 M C 2.314 178.536 176.300 -0.129 0.000 1.065 311 M CA 1.586 56.841 55.300 -0.075 0.000 1.114 311 M CB -0.280 32.271 32.600 -0.082 0.000 1.361 311 M HN 0.285 nan 8.290 nan 0.000 0.408 312 A N 0.294 123.006 122.820 -0.181 0.000 1.940 312 A HA -0.228 4.092 4.320 0.000 0.000 0.219 312 A C 2.130 179.605 177.584 -0.182 0.000 1.176 312 A CA 1.986 53.890 52.037 -0.222 0.000 0.631 312 A CB -0.780 17.895 19.000 -0.540 0.000 0.814 312 A HN 0.463 nan 8.150 nan 0.000 0.446 313 R N -0.419 119.949 120.500 -0.220 0.000 2.082 313 R HA -0.101 4.239 4.340 0.000 0.000 0.234 313 R C 2.083 178.299 176.300 -0.140 0.000 1.136 313 R CA 1.805 57.750 56.100 -0.259 0.000 0.935 313 R CB -0.482 29.521 30.300 -0.494 0.000 0.842 313 R HN 0.523 nan 8.270 nan 0.000 0.430 314 L N 0.465 121.637 121.223 -0.084 0.000 2.081 314 L HA -0.250 4.090 4.340 0.000 0.000 0.212 314 L C 2.640 179.495 176.870 -0.025 0.000 1.080 314 L CA 1.611 56.373 54.840 -0.130 0.000 0.754 314 L CB -0.417 41.330 42.059 -0.520 0.000 0.893 314 L HN 0.395 nan 8.230 nan 0.000 0.433 315 Q N -0.533 119.254 119.800 -0.022 0.000 2.172 315 Q HA -0.041 4.300 4.340 0.000 0.000 0.200 315 Q C 1.220 177.246 176.000 0.042 0.000 0.964 315 Q CA 0.932 56.774 55.803 0.064 0.000 0.855 315 Q CB 0.154 28.942 28.738 0.085 0.000 0.918 315 Q HN 0.649 nan 8.270 nan 0.000 0.444 316 G N -0.097 108.699 108.800 -0.008 0.000 2.181 316 G HA2 -0.111 3.849 3.960 0.000 0.000 0.152 316 G HA3 -0.111 3.849 3.960 0.000 0.000 0.152 316 G C -0.166 174.697 174.900 -0.061 0.000 1.026 316 G CA -0.238 44.839 45.100 -0.039 0.000 0.699 316 G HN 0.446 nan 8.290 nan 0.000 0.497 317 A N 0.159 122.946 122.820 -0.056 0.000 2.440 317 A HA 0.772 5.092 4.320 0.000 0.000 0.251 317 A C 1.545 178.987 177.584 -0.237 0.000 1.089 317 A CA 1.020 53.020 52.037 -0.061 0.000 0.779 317 A CB 0.583 19.617 19.000 0.057 0.000 1.022 317 A HN 0.906 nan 8.150 nan 0.000 0.492 318 S N 1.240 116.698 115.700 -0.403 0.000 2.357 318 S HA 0.197 4.667 4.470 0.000 0.000 0.221 318 S C 1.038 175.171 174.600 -0.780 0.000 1.031 318 S CA 1.198 58.959 58.200 -0.731 0.000 0.982 318 S CB -0.060 62.370 63.200 -1.283 0.000 0.853 318 S HN 1.262 nan 8.310 nan 0.000 0.458 319 G N -0.169 108.206 108.800 -0.709 0.000 2.690 319 G HA2 0.708 4.668 3.960 0.000 0.000 0.293 319 G HA3 0.708 4.668 3.960 0.000 0.000 0.293 319 G C -1.769 173.044 174.900 -0.145 0.000 1.399 319 G CA -0.565 44.353 45.100 -0.303 0.000 0.890 319 G HN 0.254 nan 8.290 nan 0.000 0.485 320 I N 0.271 120.779 120.570 -0.103 0.000 2.692 320 I HA 0.388 4.559 4.170 0.000 0.000 0.293 320 I C -0.729 175.405 176.117 0.028 0.000 1.200 320 I CA -1.033 60.231 61.300 -0.060 0.000 1.036 320 I CB 2.150 39.972 38.000 -0.296 0.000 1.258 320 I HN 0.698 nan 8.210 nan 0.000 0.421 321 H N 5.692 124.776 119.070 0.023 0.000 2.972 321 H HA 0.382 4.938 4.556 0.000 0.000 0.343 321 H C -0.842 174.466 175.328 -0.032 0.000 1.054 321 H CA 0.754 56.827 56.048 0.041 0.000 1.412 321 H CB 0.730 30.601 29.762 0.181 0.000 1.385 321 H HN 0.719 nan 8.280 nan 0.000 0.600 322 T N 1.551 116.175 114.554 0.117 0.000 2.572 322 T HA 0.323 4.673 4.350 0.000 0.000 0.274 322 T C 0.847 175.510 174.700 -0.062 0.000 0.949 322 T CA -0.408 61.655 62.100 -0.062 0.000 1.126 322 T CB 0.011 68.889 68.868 0.017 0.000 1.478 322 T HN 0.653 nan 8.240 nan 0.000 0.492 323 G N 1.974 110.772 108.800 -0.004 0.000 1.912 323 G HA2 -0.201 3.759 3.960 0.000 0.000 0.243 323 G HA3 -0.201 3.759 3.960 0.000 0.000 0.243 323 G C 0.977 175.892 174.900 0.025 0.000 0.677 323 G CA 1.116 46.228 45.100 0.021 0.000 0.900 323 G HN 0.865 nan 8.290 nan 0.000 0.397 324 T N -1.583 112.993 114.554 0.036 0.000 2.833 324 T HA -0.015 4.335 4.350 0.000 0.000 0.269 324 T C 1.623 176.328 174.700 0.008 0.000 1.054 324 T CA 1.422 63.566 62.100 0.074 0.000 1.135 324 T CB -0.060 68.877 68.868 0.114 0.000 0.869 324 T HN 1.090 nan 8.240 nan 0.000 0.466 325 M N 0.062 119.665 119.600 0.005 0.000 7.319 325 M HA -0.200 4.280 4.480 0.000 0.000 0.328 325 M C 1.322 177.631 176.300 0.014 0.000 0.480 325 M CA 2.640 57.938 55.300 -0.003 0.000 1.311 325 M CB -1.206 31.371 32.600 -0.038 0.000 0.421 325 M HN 0.746 nan 8.290 nan 0.000 0.511 326 G N -1.782 107.018 108.800 0.001 0.000 3.876 326 G HA2 0.140 4.100 3.960 0.000 0.000 0.203 326 G HA3 0.140 4.100 3.960 0.000 0.000 0.203 326 G C 0.183 175.157 174.900 0.123 0.000 1.162 326 G CA 0.092 45.223 45.100 0.052 0.000 0.903 326 G HN 1.486 nan 8.290 nan 0.000 0.390 327 F N 0.320 120.266 119.950 -0.006 0.000 3.653 327 F HA 0.347 4.874 4.527 0.001 0.000 0.447 327 F C 0.352 176.148 175.800 -0.006 0.000 0.784 327 F CA 0.109 58.105 58.000 -0.006 0.000 1.691 327 F CB 0.066 39.065 39.000 -0.002 0.000 2.233 327 F HN 0.655 nan 8.300 nan 0.000 0.801 328 G N 2.712 111.617 108.800 0.176 0.000 4.885 328 G HA2 0.290 4.250 3.960 0.000 0.000 0.263 328 G HA3 0.290 4.250 3.960 0.000 0.000 0.263 328 G C -0.465 174.482 174.900 0.077 0.000 1.168 328 G CA -0.342 44.821 45.100 0.106 0.000 0.906 328 G HN 0.356 nan 8.290 nan 0.000 0.575 333 E N -2.951 117.249 120.200 0.001 0.000 3.197 333 E HA -0.106 4.244 4.350 0.000 0.000 0.155 333 E C 0.909 177.507 176.600 -0.003 0.000 0.747 333 E CA 1.257 57.656 56.400 -0.001 0.000 2.901 333 E CB -1.389 28.306 29.700 -0.008 0.000 1.562 333 E HN 1.795 nan 8.360 nan 0.000 0.777 334 S N -0.183 115.510 115.700 -0.011 0.000 4.001 334 S HA -0.144 4.326 4.470 0.000 0.000 0.628 334 S C 0.072 174.660 174.600 -0.021 0.000 2.073 334 S CA 0.737 58.928 58.200 -0.016 0.000 3.995 334 S CB -1.559 61.635 63.200 -0.009 0.000 0.226 334 S HN 0.762 nan 8.310 nan 0.000 0.729 335 S N 1.456 117.146 115.700 -0.016 0.000 2.707 335 S HA 0.634 5.105 4.470 0.000 0.000 0.276 335 S C -0.475 174.126 174.600 0.002 0.000 1.179 335 S CA 0.048 58.237 58.200 -0.018 0.000 0.992 335 S CB 1.040 64.227 63.200 -0.022 0.000 1.030 335 S HN 0.737 nan 8.310 nan 0.000 0.554 336 D N -0.682 119.720 120.400 0.004 0.000 2.747 336 D HA -0.026 4.614 4.640 0.000 0.000 0.113 336 D C 0.130 176.429 176.300 -0.001 0.000 0.884 336 D CA 0.052 54.071 54.000 0.031 0.000 0.862 336 D CB -0.211 40.610 40.800 0.034 0.000 0.825 336 D HN 0.297 nan 8.370 nan 0.000 0.427 337 R N 0.623 121.101 120.500 -0.036 0.000 2.302 337 R HA 0.519 4.859 4.340 0.000 0.000 0.187 337 R C 1.834 178.047 176.300 -0.144 0.000 0.904 337 R CA 1.484 57.517 56.100 -0.112 0.000 1.105 337 R CB -0.682 29.522 30.300 -0.161 0.000 1.239 337 R HN 0.022 nan 8.270 nan 0.000 0.620 338 A N 1.650 124.423 122.820 -0.078 0.000 2.186 338 A HA -0.029 4.291 4.320 0.000 0.000 0.219 338 A C 1.960 179.680 177.584 0.227 0.000 1.159 338 A CA 1.424 53.466 52.037 0.009 0.000 0.680 338 A CB -0.875 18.084 19.000 -0.069 0.000 0.787 338 A HN 0.401 nan 8.150 nan 0.000 0.467 339 I N -0.571 120.138 120.570 0.232 0.000 2.226 339 I HA -0.277 3.893 4.170 0.000 0.000 0.245 339 I C 2.980 179.123 176.117 0.043 0.000 1.100 339 I CA 1.076 62.483 61.300 0.177 0.000 1.374 339 I CB -0.608 37.465 38.000 0.123 0.000 1.057 339 I HN 0.372 nan 8.210 nan 0.000 0.413 340 A N 0.779 123.595 122.820 -0.007 0.000 1.865 340 A HA -0.232 4.088 4.320 0.000 0.000 0.217 340 A C 2.275 179.942 177.584 0.139 0.000 1.191 340 A CA 1.590 53.627 52.037 -0.000 0.000 0.623 340 A CB -1.208 17.740 19.000 -0.087 0.000 0.826 340 A HN 0.453 nan 8.150 nan 0.000 0.444 341 Y N -2.202 118.110 120.300 0.021 0.000 2.200 341 Y HA -0.209 4.341 4.550 0.001 0.000 0.290 341 Y C 2.650 178.570 175.900 0.033 0.000 1.137 341 Y CA 1.047 59.163 58.100 0.027 0.000 1.163 341 Y CB -0.279 38.212 38.460 0.052 0.000 0.988 341 Y HN 0.355 nan 8.280 nan 0.000 0.518 342 M N 0.270 120.020 119.600 0.249 0.000 2.080 342 M HA -0.214 4.266 4.480 0.000 0.000 0.260 342 M C 1.819 178.078 176.300 -0.068 0.000 1.068 342 M CA 1.653 57.076 55.300 0.205 0.000 1.109 342 M CB -0.733 31.993 32.600 0.210 0.000 1.342 342 M HN 0.152 nan 8.290 nan 0.000 0.405 343 L N -0.624 120.514 121.223 -0.142 0.000 2.141 343 L HA -0.099 4.242 4.340 0.000 0.000 0.209 343 L C 2.347 179.023 176.870 -0.323 0.000 1.094 343 L CA 2.199 56.870 54.840 -0.282 0.000 0.763 343 L CB -1.233 40.712 42.059 -0.191 0.000 0.908 343 L HN 0.666 nan 8.230 nan 0.000 0.437 344 T N -6.077 108.366 114.554 -0.185 0.000 2.955 344 T HA 0.149 4.499 4.350 0.000 0.000 0.251 344 T C 0.988 175.600 174.700 -0.147 0.000 1.002 344 T CA -0.396 61.608 62.100 -0.161 0.000 0.970 344 T CB 0.294 69.133 68.868 -0.047 0.000 1.091 344 T HN 0.076 nan 8.240 nan 0.000 0.495 345 Q N 1.242 120.981 119.800 -0.102 0.000 2.308 345 Q HA 0.289 4.630 4.340 0.000 0.000 0.207 345 Q C 0.329 176.303 176.000 -0.043 0.000 1.035 345 Q CA -0.025 55.743 55.803 -0.058 0.000 1.008 345 Q CB 0.850 29.570 28.738 -0.030 0.000 1.168 345 Q HN 0.232 nan 8.270 nan 0.000 0.565 346 D N -0.734 119.700 120.400 0.056 0.000 2.355 346 D HA 0.016 4.656 4.640 0.000 0.000 0.206 346 D C -0.631 175.849 176.300 0.300 0.000 1.010 346 D CA 0.539 54.630 54.000 0.152 0.000 0.875 346 D CB 0.741 41.594 40.800 0.088 0.000 0.966 346 D HN 0.327 nan 8.370 nan 0.000 0.512 347 E N -0.078 120.264 120.200 0.236 0.000 2.274 347 E HA 0.630 4.980 4.350 0.000 0.000 0.269 347 E C -1.451 175.272 176.600 0.204 0.000 0.891 347 E CA -0.702 55.824 56.400 0.211 0.000 0.784 347 E CB 2.141 31.913 29.700 0.121 0.000 1.225 347 E HN 0.095 nan 8.360 nan 0.000 0.412 348 A N 2.583 125.556 122.820 0.255 0.000 2.527 348 A HA 0.618 4.938 4.320 0.000 0.000 0.293 348 A C -1.328 176.388 177.584 0.219 0.000 1.117 348 A CA -0.710 51.478 52.037 0.251 0.000 0.723 348 A CB 2.077 21.279 19.000 0.338 0.000 1.313 348 A HN 0.438 nan 8.150 nan 0.000 0.411 349 Q N 0.176 120.092 119.800 0.193 0.000 2.293 349 Q HA 0.597 4.937 4.340 0.000 0.000 0.261 349 Q C 0.061 176.118 176.000 0.095 0.000 0.960 349 Q CA 0.290 56.169 55.803 0.126 0.000 0.882 349 Q CB 1.557 30.338 28.738 0.071 0.000 1.275 349 Q HN 1.118 nan 8.270 nan 0.000 0.445 350 G N 2.761 111.597 108.800 0.060 0.000 2.613 350 G HA2 0.430 4.390 3.960 0.000 0.000 0.303 350 G HA3 0.430 4.390 3.960 0.000 0.000 0.303 350 G C -1.854 172.849 174.900 -0.329 0.000 1.312 350 G CA -1.454 43.552 45.100 -0.156 0.000 1.036 350 G HN 0.654 nan 8.290 nan 0.000 0.513 351 P HA -0.015 nan 4.420 nan 0.000 0.221 351 P C 0.457 177.137 177.300 -1.032 0.000 1.145 351 P CA 1.303 63.968 63.100 -0.724 0.000 0.795 351 P CB 0.086 31.359 31.700 -0.712 0.000 0.775 352 F N -4.031 115.784 119.950 -0.226 0.000 2.658 352 F HA 0.253 4.780 4.527 -0.000 0.000 0.293 352 F C 0.581 176.083 175.800 -0.498 0.000 0.986 352 F CA -0.156 57.585 58.000 -0.433 0.000 1.182 352 F CB 0.044 38.620 39.000 -0.707 0.000 0.965 352 F HN -0.299 nan 8.300 nan 0.000 0.659 353 Y N 0.062 120.479 120.300 0.195 0.000 2.462 353 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 353 Y C 0.050 176.021 175.900 0.118 0.000 0.976 353 Y CA -1.637 56.553 58.100 0.150 0.000 1.044 353 Y CB 1.136 39.731 38.460 0.226 0.000 1.230 353 Y HN -0.290 nan 8.280 nan 0.000 0.455 354 R N 1.795 122.447 120.500 0.253 0.000 2.357 354 R HA 0.374 4.715 4.340 0.000 0.000 0.296 354 R C -0.990 175.444 176.300 0.224 0.000 1.052 354 R CA -0.518 55.691 56.100 0.182 0.000 0.988 354 R CB 0.770 31.141 30.300 0.119 0.000 1.025 354 R HN 0.741 nan 8.270 nan 0.000 0.469 355 Q N 1.569 121.456 119.800 0.145 0.000 2.340 355 Q HA 0.357 4.697 4.340 0.000 0.000 0.268 355 Q C -1.466 174.475 176.000 -0.098 0.000 1.031 355 Q CA -0.403 55.373 55.803 -0.045 0.000 0.804 355 Q CB 2.158 30.698 28.738 -0.331 0.000 1.286 355 Q HN 0.586 nan 8.270 nan 0.000 0.448 356 S N 3.283 118.890 115.700 -0.155 0.000 2.489 356 S HA 0.361 4.831 4.470 0.000 0.000 0.291 356 S C -0.694 173.776 174.600 -0.217 0.000 1.151 356 S CA -0.508 57.660 58.200 -0.053 0.000 1.082 356 S CB 0.480 63.691 63.200 0.018 0.000 1.019 356 S HN 0.803 nan 8.310 nan 0.000 0.492 357 W N 1.068 122.353 121.300 -0.025 0.000 3.005 357 W HA 0.354 5.014 4.660 -0.000 0.000 0.374 357 W C 1.484 177.979 176.519 -0.041 0.000 1.076 357 W CA -0.415 56.897 57.345 -0.055 0.000 1.794 357 W CB 0.020 29.442 29.460 -0.063 0.000 1.113 357 W HN 1.016 nan 8.180 nan 0.000 0.584 358 G N 1.041 109.930 108.800 0.148 0.000 2.321 358 G HA2 -0.102 3.858 3.960 0.000 0.000 0.287 358 G HA3 -0.102 3.858 3.960 0.000 0.000 0.287 358 G C 1.181 176.135 174.900 0.090 0.000 1.018 358 G CA 0.679 45.834 45.100 0.092 0.000 0.855 358 G HN 1.102 nan 8.290 nan 0.000 0.507 359 G N -1.545 107.315 108.800 0.100 0.000 2.176 359 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 359 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 359 G C 0.527 175.455 174.900 0.048 0.000 0.979 359 G CA 0.925 46.060 45.100 0.059 0.000 0.641 359 G HN 1.658 nan 8.290 nan 0.000 0.530 360 M N 1.400 121.049 119.600 0.082 0.000 2.246 360 M HA 0.368 4.848 4.480 0.000 0.000 0.350 360 M C 0.941 177.206 176.300 -0.058 0.000 1.406 360 M CA -0.086 55.243 55.300 0.048 0.000 1.089 360 M CB 0.325 33.011 32.600 0.145 0.000 1.782 360 M HN 0.209 nan 8.290 nan 0.000 0.457 361 K N 3.493 123.847 120.400 -0.076 0.000 2.559 361 K HA 0.104 4.424 4.320 0.000 0.000 0.279 361 K C -0.399 176.068 176.600 -0.222 0.000 0.967 361 K CA 0.249 56.464 56.287 -0.121 0.000 1.000 361 K CB 0.418 32.861 32.500 -0.096 0.000 0.890 361 K HN 0.813 nan 8.250 nan 0.000 0.501 362 A N 2.701 125.389 122.820 -0.220 0.000 2.332 362 A HA 0.227 4.547 4.320 0.000 0.000 0.258 362 A C -0.597 176.821 177.584 -0.276 0.000 1.087 362 A CA -0.567 51.298 52.037 -0.285 0.000 0.802 362 A CB 0.664 19.541 19.000 -0.204 0.000 1.042 362 A HN 0.854 nan 8.150 nan 0.000 0.489 363 C N 1.288 120.403 119.300 -0.309 0.000 2.345 363 C HA 0.705 5.165 4.460 0.000 0.000 0.323 363 C C 0.298 175.152 174.990 -0.227 0.000 1.276 363 C CA -0.299 58.548 59.018 -0.285 0.000 1.543 363 C CB -0.137 27.413 27.740 -0.317 0.000 2.211 363 C HN 0.843 nan 8.230 nan 0.000 0.493 364 T N 8.445 122.882 114.554 -0.195 0.000 2.817 364 T HA 0.358 4.708 4.350 0.000 0.000 0.293 364 T C -2.571 172.066 174.700 -0.104 0.000 0.964 364 T CA -0.393 61.628 62.100 -0.131 0.000 1.085 364 T CB 0.975 69.783 68.868 -0.100 0.000 0.921 364 T HN 0.616 nan 8.240 nan 0.000 0.502 365 P HA 0.279 nan 4.420 nan 0.000 0.271 365 P C -0.643 176.630 177.300 -0.044 0.000 1.216 365 P CA -0.183 62.898 63.100 -0.033 0.000 0.771 365 P CB 0.361 32.074 31.700 0.021 0.000 0.864 366 I N 4.778 125.327 120.570 -0.035 0.000 2.382 366 I HA 0.353 4.523 4.170 0.000 0.000 0.285 366 I C 0.528 176.638 176.117 -0.012 0.000 1.007 366 I CA -0.852 60.389 61.300 -0.098 0.000 1.142 366 I CB 0.802 38.706 38.000 -0.160 0.000 1.289 366 I HN 0.244 nan 8.210 nan 0.000 0.453 367 I N 2.301 122.833 120.570 -0.063 0.000 2.676 367 I HA 0.676 4.846 4.170 0.000 0.000 0.309 367 I C -0.402 175.646 176.117 -0.115 0.000 0.990 367 I CA -0.079 61.194 61.300 -0.045 0.000 1.168 367 I CB 2.073 40.005 38.000 -0.115 0.000 1.343 367 I HN 0.371 nan 8.210 nan 0.000 0.482 368 S N 1.848 117.513 115.700 -0.058 0.000 2.806 368 S HA 0.908 5.378 4.470 0.000 0.000 0.315 368 S C 0.139 174.680 174.600 -0.098 0.000 1.127 368 S CA 0.258 58.408 58.200 -0.084 0.000 0.918 368 S CB 1.348 64.555 63.200 0.012 0.000 1.240 368 S HN 1.436 nan 8.310 nan 0.000 0.552 369 G N 0.720 109.472 108.800 -0.080 0.000 2.539 369 G HA2 -0.134 3.826 3.960 0.000 0.000 0.256 369 G HA3 -0.134 3.826 3.960 0.000 0.000 0.256 369 G C 0.484 175.313 174.900 -0.119 0.000 1.233 369 G CA -0.146 44.901 45.100 -0.089 0.000 0.936 369 G HN 1.408 nan 8.290 nan 0.000 0.571 370 G N -0.172 108.536 108.800 -0.154 0.000 3.452 370 G HA2 0.416 4.376 3.960 0.000 0.000 0.258 370 G HA3 0.416 4.376 3.960 0.000 0.000 0.258 370 G C 0.505 175.248 174.900 -0.262 0.000 1.305 370 G CA 0.730 45.717 45.100 -0.188 0.000 1.514 370 G HN 0.736 nan 8.290 nan 0.000 0.593 371 M N 2.338 121.777 119.600 -0.269 0.000 2.135 371 M HA 0.222 4.702 4.480 0.000 0.000 0.345 371 M C 0.071 176.174 176.300 -0.329 0.000 1.340 371 M CA -0.817 54.280 55.300 -0.338 0.000 1.162 371 M CB 0.333 32.682 32.600 -0.418 0.000 1.570 371 M HN 0.377 nan 8.290 nan 0.000 0.454 372 N N 3.954 122.390 118.700 -0.439 0.000 2.476 372 N HA 0.418 5.158 4.740 0.000 0.000 0.275 372 N C 0.511 175.788 175.510 -0.388 0.000 1.190 372 N CA -0.238 52.447 53.050 -0.610 0.000 0.977 372 N CB 0.841 38.574 38.487 -1.257 0.000 1.200 372 N HN 0.565 nan 8.380 nan 0.000 0.515 373 A N 0.379 123.039 122.820 -0.267 0.000 2.070 373 A HA -0.018 4.302 4.320 0.000 0.000 0.220 373 A C 1.907 179.410 177.584 -0.136 0.000 1.159 373 A CA 0.816 52.783 52.037 -0.117 0.000 0.656 373 A CB -0.853 18.158 19.000 0.019 0.000 0.800 373 A HN 0.682 nan 8.150 nan 0.000 0.453 374 L N -1.659 119.425 121.223 -0.232 0.000 2.131 374 L HA -0.064 4.276 4.340 0.000 0.000 0.206 374 L C 2.505 179.338 176.870 -0.062 0.000 1.087 374 L CA 1.094 55.851 54.840 -0.139 0.000 0.767 374 L CB -0.429 41.462 42.059 -0.281 0.000 0.917 374 L HN 0.320 nan 8.230 nan 0.000 0.441 375 R N -0.712 119.677 120.500 -0.185 0.000 2.276 375 R HA 0.014 4.354 4.340 0.000 0.000 0.196 375 R C 2.015 178.189 176.300 -0.210 0.000 0.961 375 R CA 0.331 56.320 56.100 -0.184 0.000 1.024 375 R CB -0.179 29.986 30.300 -0.223 0.000 0.940 375 R HN 0.173 nan 8.270 nan 0.000 0.480 376 M N 1.936 121.381 119.600 -0.260 0.000 2.082 376 M HA -0.102 4.378 4.480 0.000 0.000 0.258 376 M C -1.042 174.934 176.300 -0.540 0.000 1.071 376 M CA 2.106 57.133 55.300 -0.456 0.000 1.103 376 M CB -0.580 31.841 32.600 -0.298 0.000 1.307 376 M HN -0.100 nan 8.290 nan 0.000 0.409 377 P HA -0.078 nan 4.420 nan 0.000 0.215 377 P C 1.394 178.664 177.300 -0.049 0.000 1.153 377 P CA 2.133 65.236 63.100 0.004 0.000 0.853 377 P CB -0.573 31.287 31.700 0.265 0.000 0.788 378 G N -1.266 107.503 108.800 -0.051 0.000 2.408 378 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 378 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 378 G C 1.395 176.247 174.900 -0.080 0.000 1.150 378 G CA 0.237 45.315 45.100 -0.038 0.000 0.776 378 G HN 0.192 nan 8.290 nan 0.000 0.542 379 F N 1.134 120.901 119.950 -0.305 0.000 2.051 379 F HA -0.019 4.508 4.527 0.000 0.000 0.296 379 F C 2.300 177.938 175.800 -0.271 0.000 1.122 379 F CA 1.377 59.175 58.000 -0.336 0.000 1.201 379 F CB -0.277 38.440 39.000 -0.472 0.000 0.978 379 F HN 0.103 nan 8.300 nan 0.000 0.472 380 F N 0.842 120.568 119.950 -0.372 0.000 2.171 380 F HA -0.123 4.404 4.527 0.000 0.000 0.300 380 F C 2.496 178.023 175.800 -0.454 0.000 1.090 380 F CA 1.456 59.033 58.000 -0.704 0.000 1.293 380 F CB -1.478 36.607 39.000 -1.525 0.000 1.013 380 F HN 0.040 nan 8.300 nan 0.000 0.486 381 E N 0.551 120.738 120.200 -0.022 0.000 2.077 381 E HA -0.198 4.152 4.350 0.000 0.000 0.193 381 E C 1.945 178.587 176.600 0.069 0.000 0.989 381 E CA 1.319 57.845 56.400 0.210 0.000 0.800 381 E CB -0.519 29.323 29.700 0.237 0.000 0.746 381 E HN 0.315 nan 8.360 nan 0.000 0.452 382 N N -0.877 117.782 118.700 -0.070 0.000 2.106 382 N HA -0.124 4.616 4.740 0.000 0.000 0.188 382 N C 1.546 176.962 175.510 -0.157 0.000 1.029 382 N CA 1.084 54.061 53.050 -0.122 0.000 0.848 382 N CB -0.170 38.202 38.487 -0.191 0.000 1.007 382 N HN 0.167 nan 8.380 nan 0.000 0.423 383 L N -0.840 120.209 121.223 -0.290 0.000 2.109 383 L HA 0.188 4.528 4.340 0.000 0.000 0.207 383 L C 1.294 178.205 176.870 0.068 0.000 1.086 383 L CA 1.958 56.672 54.840 -0.209 0.000 0.760 383 L CB -0.520 41.271 42.059 -0.447 0.000 0.910 383 L HN 0.347 nan 8.230 nan 0.000 0.437 384 G N -0.602 108.245 108.800 0.078 0.000 2.184 384 G HA2 -0.267 3.693 3.960 0.000 0.000 0.206 384 G HA3 -0.267 3.693 3.960 0.000 0.000 0.206 384 G C 0.064 175.095 174.900 0.219 0.000 0.995 384 G CA 0.328 45.535 45.100 0.179 0.000 0.651 384 G HN 0.875 nan 8.290 nan 0.000 0.511 385 N N -2.184 116.591 118.700 0.124 0.000 3.179 385 N HA 0.711 5.451 4.740 0.000 0.000 0.250 385 N C 0.154 175.583 175.510 -0.135 0.000 1.507 385 N CA 0.256 53.370 53.050 0.107 0.000 0.883 385 N CB 0.657 39.225 38.487 0.135 0.000 1.435 385 N HN 0.939 nan 8.380 nan 0.000 0.532 386 A N -0.747 121.919 122.820 -0.256 0.000 2.538 386 A HA 0.343 4.663 4.320 0.000 0.000 0.269 386 A C -0.323 177.199 177.584 -0.104 0.000 1.231 386 A CA -0.530 51.181 52.037 -0.543 0.000 0.948 386 A CB -1.004 17.200 19.000 -1.327 0.000 1.110 386 A HN 0.683 nan 8.150 nan 0.000 0.529 387 N N 1.097 119.844 118.700 0.078 0.000 3.117 387 N HA 0.245 4.985 4.740 0.000 0.000 0.323 387 N C -0.156 175.424 175.510 0.118 0.000 1.245 387 N CA 0.240 53.429 53.050 0.232 0.000 1.191 387 N CB 0.058 38.743 38.487 0.330 0.000 1.451 387 N HN 0.441 nan 8.380 nan 0.000 0.555 388 V N -2.558 117.389 119.914 0.056 0.000 3.167 388 V HA 0.624 4.745 4.120 0.000 0.000 0.310 388 V C -0.411 175.608 176.094 -0.126 0.000 1.207 388 V CA -1.314 60.977 62.300 -0.014 0.000 1.059 388 V CB 1.561 33.444 31.823 0.100 0.000 1.079 388 V HN -0.090 nan 8.190 nan 0.000 0.446 389 I N 2.022 122.459 120.570 -0.221 0.000 2.354 389 I HA 0.601 4.771 4.170 0.000 0.000 0.292 389 I C -0.529 175.414 176.117 -0.290 0.000 0.989 389 I CA -0.228 60.841 61.300 -0.384 0.000 1.188 389 I CB 1.476 39.059 38.000 -0.694 0.000 1.342 389 I HN 0.649 nan 8.210 nan 0.000 0.457 390 L N 6.653 127.727 121.223 -0.249 0.000 2.305 390 L HA 0.613 4.953 4.340 0.000 0.000 0.284 390 L C 0.120 176.904 176.870 -0.144 0.000 1.013 390 L CA 0.042 54.772 54.840 -0.183 0.000 0.819 390 L CB 1.457 43.427 42.059 -0.149 0.000 1.227 390 L HN 0.730 nan 8.230 nan 0.000 0.417 391 T N 2.760 117.232 114.554 -0.137 0.000 3.254 391 T HA 0.747 5.097 4.350 0.000 0.000 0.385 391 T C 0.223 174.878 174.700 -0.076 0.000 1.528 391 T CA -0.289 61.763 62.100 -0.080 0.000 1.212 391 T CB 0.561 69.379 68.868 -0.083 0.000 1.145 391 T HN 0.777 nan 8.240 nan 0.000 0.631 392 A N 1.722 124.522 122.820 -0.033 0.000 2.462 392 A HA 0.731 5.051 4.320 0.000 0.000 0.243 392 A C 1.154 178.775 177.584 0.063 0.000 1.076 392 A CA -0.001 52.035 52.037 -0.001 0.000 0.773 392 A CB 0.229 19.254 19.000 0.041 0.000 1.010 392 A HN 0.959 nan 8.150 nan 0.000 0.493 393 G N 0.954 109.809 108.800 0.092 0.000 2.485 393 G HA2 0.345 4.305 3.960 0.000 0.000 0.192 393 G HA3 0.345 4.305 3.960 0.000 0.000 0.192 393 G C 1.149 176.217 174.900 0.281 0.000 1.368 393 G CA 0.863 46.075 45.100 0.186 0.000 0.685 393 G HN 1.125 nan 8.290 nan 0.000 0.608 394 G N 0.681 109.564 108.800 0.138 0.000 2.464 394 G HA2 0.226 4.186 3.960 0.000 0.000 0.217 394 G HA3 0.226 4.186 3.960 0.000 0.000 0.217 394 G C 1.663 176.678 174.900 0.193 0.000 1.138 394 G CA 1.556 46.756 45.100 0.167 0.000 0.793 394 G HN 0.676 nan 8.290 nan 0.000 0.539 395 G N 1.081 109.909 108.800 0.047 0.000 2.418 395 G HA2 0.084 4.044 3.960 0.000 0.000 0.217 395 G HA3 0.084 4.044 3.960 0.000 0.000 0.217 395 G C 1.891 176.891 174.900 0.167 0.000 1.158 395 G CA 1.612 46.691 45.100 -0.034 0.000 0.771 395 G HN 0.596 nan 8.290 nan 0.000 0.545 396 A N 0.496 123.410 122.820 0.156 0.000 1.849 396 A HA 0.338 4.659 4.320 0.000 0.000 0.214 396 A C 2.097 179.730 177.584 0.082 0.000 1.269 396 A CA 1.096 53.191 52.037 0.097 0.000 0.605 396 A CB -0.703 18.322 19.000 0.042 0.000 0.937 396 A HN 0.209 nan 8.150 nan 0.000 0.461 397 F N 0.852 120.898 119.950 0.160 0.000 2.154 397 F HA -0.108 4.420 4.527 0.000 0.000 0.301 397 F C 2.503 178.391 175.800 0.146 0.000 1.087 397 F CA 1.357 59.434 58.000 0.128 0.000 1.274 397 F CB -0.572 38.471 39.000 0.072 0.000 1.009 397 F HN 0.318 nan 8.300 nan 0.000 0.485 398 G N -2.195 106.821 108.800 0.359 0.000 2.848 398 G HA2 -0.134 3.826 3.960 0.000 0.000 0.208 398 G HA3 -0.134 3.826 3.960 0.000 0.000 0.208 398 G C 0.420 175.331 174.900 0.019 0.000 1.152 398 G CA -0.061 45.192 45.100 0.255 0.000 0.789 398 G HN 0.285 nan 8.290 nan 0.000 0.531 399 H N 0.680 119.771 119.070 0.035 0.000 2.683 399 H HA 0.173 4.730 4.556 0.000 0.000 0.339 399 H C 1.394 176.671 175.328 -0.085 0.000 1.081 399 H CA -0.364 55.633 56.048 -0.084 0.000 1.432 399 H CB 0.808 30.603 29.762 0.055 0.000 1.462 399 H HN 0.033 nan 8.280 nan 0.000 0.557 400 I N 2.757 123.190 120.570 -0.229 0.000 2.530 400 I HA -0.244 3.926 4.170 0.000 0.000 0.257 400 I C 0.977 177.168 176.117 0.124 0.000 1.179 400 I CA 1.091 62.351 61.300 -0.067 0.000 1.440 400 I CB -0.054 37.861 38.000 -0.142 0.000 1.087 400 I HN 0.530 nan 8.210 nan 0.000 0.440 401 D N 0.758 121.419 120.400 0.435 0.000 2.349 401 D HA 0.227 4.867 4.640 0.000 0.000 0.214 401 D C 0.974 177.343 176.300 0.115 0.000 1.063 401 D CA 0.715 54.865 54.000 0.250 0.000 0.847 401 D CB 0.685 41.629 40.800 0.240 0.000 0.933 401 D HN 0.406 nan 8.370 nan 0.000 0.513 402 G N 1.336 110.216 108.800 0.134 0.000 2.603 402 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 402 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 402 G C -2.289 172.581 174.900 -0.050 0.000 1.286 402 G CA -0.793 44.333 45.100 0.043 0.000 0.871 402 G HN -0.174 nan 8.290 nan 0.000 0.568 403 P HA -0.069 nan 4.420 nan 0.000 0.216 403 P C 2.168 179.344 177.300 -0.206 0.000 1.153 403 P CA 2.068 64.982 63.100 -0.309 0.000 0.858 403 P CB -0.022 31.243 31.700 -0.726 0.000 0.789 404 V N 0.083 119.883 119.914 -0.191 0.000 2.332 404 V HA -0.250 3.871 4.120 0.000 0.000 0.248 404 V C 2.495 178.446 176.094 -0.240 0.000 1.055 404 V CA 2.275 64.434 62.300 -0.236 0.000 1.038 404 V CB -1.977 29.746 31.823 -0.166 0.000 0.651 404 V HN 0.117 nan 8.190 nan 0.000 0.450 405 A N 0.641 123.302 122.820 -0.265 0.000 1.970 405 A HA 0.091 4.411 4.320 0.000 0.000 0.216 405 A C 2.392 179.669 177.584 -0.512 0.000 1.170 405 A CA 1.493 53.288 52.037 -0.402 0.000 0.645 405 A CB -1.085 17.589 19.000 -0.543 0.000 0.816 405 A HN 0.505 nan 8.150 nan 0.000 0.447 406 G N -0.024 108.541 108.800 -0.391 0.000 2.459 406 G HA2 -0.049 3.912 3.960 0.000 0.000 0.217 406 G HA3 -0.049 3.912 3.960 0.000 0.000 0.217 406 G C 1.794 176.661 174.900 -0.054 0.000 1.183 406 G CA 1.629 46.660 45.100 -0.115 0.000 0.776 406 G HN 0.755 nan 8.290 nan 0.000 0.552 407 A N 0.874 123.631 122.820 -0.105 0.000 1.865 407 A HA -0.065 4.256 4.320 0.000 0.000 0.217 407 A C 2.454 179.991 177.584 -0.078 0.000 1.191 407 A CA 1.822 53.791 52.037 -0.112 0.000 0.623 407 A CB -0.484 18.276 19.000 -0.401 0.000 0.826 407 A HN 0.365 nan 8.150 nan 0.000 0.444 408 R N 0.114 120.548 120.500 -0.110 0.000 2.105 408 R HA -0.146 4.194 4.340 0.000 0.000 0.239 408 R C 2.639 178.962 176.300 0.039 0.000 1.135 408 R CA 1.744 57.824 56.100 -0.033 0.000 0.967 408 R CB -0.572 29.702 30.300 -0.044 0.000 0.861 408 R HN 0.743 nan 8.270 nan 0.000 0.442 409 S N 0.855 116.573 115.700 0.031 0.000 2.382 409 S HA -0.111 4.359 4.470 0.000 0.000 0.228 409 S C 1.932 176.608 174.600 0.128 0.000 1.027 409 S CA 0.941 59.211 58.200 0.117 0.000 0.991 409 S CB -0.152 63.154 63.200 0.177 0.000 0.823 409 S HN 0.066 nan 8.310 nan 0.000 0.469 410 L N 2.325 123.610 121.223 0.102 0.000 2.072 410 L HA 0.140 4.480 4.340 0.000 0.000 0.205 410 L C 2.908 179.899 176.870 0.203 0.000 1.079 410 L CA 1.618 56.526 54.840 0.115 0.000 0.752 410 L CB -1.318 40.779 42.059 0.064 0.000 0.906 410 L HN 0.420 nan 8.230 nan 0.000 0.436 411 R N 0.420 121.034 120.500 0.190 0.000 2.080 411 R HA -0.201 4.139 4.340 0.000 0.000 0.236 411 R C 2.049 178.543 176.300 0.323 0.000 1.137 411 R CA 1.890 58.171 56.100 0.302 0.000 0.943 411 R CB -0.578 29.851 30.300 0.215 0.000 0.846 411 R HN 0.462 nan 8.270 nan 0.000 0.431 412 Q N 0.091 120.014 119.800 0.204 0.000 2.096 412 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 412 Q C 2.223 178.270 176.000 0.079 0.000 0.993 412 Q CA 2.362 58.263 55.803 0.162 0.000 0.862 412 Q CB -0.292 28.555 28.738 0.181 0.000 0.915 412 Q HN 0.566 nan 8.270 nan 0.000 0.416 413 A N 0.148 123.061 122.820 0.154 0.000 1.933 413 A HA -0.191 4.129 4.320 0.000 0.000 0.218 413 A C 1.716 179.475 177.584 0.292 0.000 1.175 413 A CA 1.308 53.446 52.037 0.168 0.000 0.628 413 A CB -0.895 18.207 19.000 0.170 0.000 0.814 413 A HN 0.699 nan 8.150 nan 0.000 0.444 414 W N 0.572 121.990 121.300 0.197 0.000 2.409 414 W HA -0.112 4.548 4.660 0.000 0.000 0.299 414 W C 2.080 178.673 176.519 0.123 0.000 1.203 414 W CA 1.711 59.213 57.345 0.261 0.000 1.298 414 W CB -0.512 29.051 29.460 0.171 0.000 1.127 414 W HN 0.417 nan 8.180 nan 0.000 0.528 415 Q N 0.517 120.026 119.800 -0.484 0.000 2.030 415 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 415 Q C 2.554 178.146 176.000 -0.680 0.000 0.986 415 Q CA 2.538 57.898 55.803 -0.738 0.000 0.843 415 Q CB -0.846 27.631 28.738 -0.434 0.000 0.904 415 Q HN 0.352 nan 8.270 nan 0.000 0.420 416 A N 0.296 122.612 122.820 -0.839 0.000 1.873 416 A HA -0.252 4.068 4.320 0.000 0.000 0.218 416 A C 1.765 179.151 177.584 -0.330 0.000 1.193 416 A CA 1.705 53.250 52.037 -0.820 0.000 0.629 416 A CB -1.344 17.248 19.000 -0.681 0.000 0.826 416 A HN 0.686 nan 8.150 nan 0.000 0.447 417 W N 0.558 121.710 121.300 -0.247 0.000 2.333 417 W HA -0.220 4.440 4.660 0.000 0.000 0.316 417 W C 2.524 178.937 176.519 -0.177 0.000 1.215 417 W CA 2.466 59.759 57.345 -0.086 0.000 1.278 417 W CB -0.234 29.323 29.460 0.161 0.000 1.154 417 W HN 0.288 nan 8.180 nan 0.000 0.486 418 R N 0.512 120.816 120.500 -0.326 0.000 2.080 418 R HA -0.185 4.155 4.340 0.000 0.000 0.236 418 R C 1.351 177.337 176.300 -0.524 0.000 1.137 418 R CA 2.313 58.100 56.100 -0.522 0.000 0.943 418 R CB -1.134 28.790 30.300 -0.627 0.000 0.846 418 R HN 0.167 nan 8.270 nan 0.000 0.431 419 D N -0.822 119.319 120.400 -0.433 0.000 2.363 419 D HA 0.047 4.687 4.640 0.000 0.000 0.226 419 D C 0.811 176.944 176.300 -0.277 0.000 1.020 419 D CA 1.041 54.853 54.000 -0.313 0.000 0.892 419 D CB -0.095 40.565 40.800 -0.233 0.000 0.900 419 D HN 0.562 nan 8.370 nan 0.000 0.531 420 G N 0.668 109.258 108.800 -0.350 0.000 2.246 420 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 420 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 420 G C 0.133 174.944 174.900 -0.149 0.000 1.055 420 G CA 0.240 45.174 45.100 -0.277 0.000 0.851 420 G HN 0.272 nan 8.290 nan 0.000 0.500 421 V N 0.374 120.208 119.914 -0.133 0.000 2.398 421 V HA 0.467 4.588 4.120 0.000 0.000 0.286 421 V C -1.512 174.591 176.094 0.014 0.000 1.026 421 V CA -2.081 60.197 62.300 -0.037 0.000 0.868 421 V CB 1.680 33.496 31.823 -0.013 0.000 0.982 421 V HN 0.154 nan 8.190 nan 0.000 0.443 422 P HA 0.047 nan 4.420 nan 0.000 0.264 422 P C 1.095 178.486 177.300 0.152 0.000 1.183 422 P CA 0.111 63.286 63.100 0.125 0.000 0.763 422 P CB 0.645 32.418 31.700 0.121 0.000 0.807 423 V N 3.176 123.199 119.914 0.182 0.000 2.332 423 V HA -0.234 3.886 4.120 0.000 0.000 0.248 423 V C 2.148 178.323 176.094 0.135 0.000 1.055 423 V CA 1.632 64.031 62.300 0.163 0.000 1.038 423 V CB -1.012 30.898 31.823 0.145 0.000 0.651 423 V HN 0.482 nan 8.190 nan 0.000 0.450 424 L N 0.255 121.524 121.223 0.077 0.000 2.093 424 L HA -0.124 4.216 4.340 0.000 0.000 0.208 424 L C 2.047 178.932 176.870 0.027 0.000 1.085 424 L CA 1.857 56.684 54.840 -0.022 0.000 0.755 424 L CB -1.055 41.022 42.059 0.030 0.000 0.904 424 L HN 0.315 nan 8.230 nan 0.000 0.435 425 D N -2.011 118.448 120.400 0.098 0.000 2.097 425 D HA -0.250 4.390 4.640 0.000 0.000 0.195 425 D C 2.080 178.466 176.300 0.143 0.000 0.989 425 D CA 1.329 55.391 54.000 0.103 0.000 0.827 425 D CB -0.222 40.650 40.800 0.120 0.000 0.966 425 D HN 0.361 nan 8.370 nan 0.000 0.456 426 Y N 0.788 121.135 120.300 0.078 0.000 2.293 426 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 426 Y C 2.247 178.297 175.900 0.250 0.000 1.137 426 Y CA 1.242 59.446 58.100 0.173 0.000 1.202 426 Y CB 0.005 38.514 38.460 0.081 0.000 0.990 426 Y HN -0.047 nan 8.280 nan 0.000 0.537 427 A N 0.254 123.213 122.820 0.232 0.000 1.930 427 A HA -0.170 4.150 4.320 0.000 0.000 0.217 427 A C 2.212 179.803 177.584 0.013 0.000 1.175 427 A CA 1.480 53.582 52.037 0.109 0.000 0.627 427 A CB -0.491 18.456 19.000 -0.089 0.000 0.815 427 A HN 0.449 nan 8.150 nan 0.000 0.443 428 R N -0.237 120.251 120.500 -0.019 0.000 2.096 428 R HA -0.154 4.186 4.340 0.000 0.000 0.235 428 R C 1.792 178.034 176.300 -0.096 0.000 1.127 428 R CA 1.786 57.854 56.100 -0.054 0.000 0.968 428 R CB -0.248 30.026 30.300 -0.042 0.000 0.861 428 R HN 0.708 nan 8.270 nan 0.000 0.440 429 E N -1.187 118.923 120.200 -0.151 0.000 2.400 429 E HA -0.009 4.341 4.350 0.000 0.000 0.195 429 E C -0.270 175.947 176.600 -0.639 0.000 1.012 429 E CA 0.418 56.594 56.400 -0.373 0.000 0.875 429 E CB 0.312 29.719 29.700 -0.489 0.000 0.859 429 E HN 0.416 nan 8.360 nan 0.000 0.498 430 H N 0.114 119.076 119.070 -0.180 0.000 2.718 430 H HA 0.181 4.737 4.556 0.000 0.000 0.295 430 H C 0.512 175.833 175.328 -0.011 0.000 1.051 430 H CA -0.587 55.393 56.048 -0.113 0.000 1.260 430 H CB 1.473 31.157 29.762 -0.128 0.000 1.403 430 H HN -0.157 nan 8.280 nan 0.000 0.488 431 K N 2.125 122.555 120.400 0.050 0.000 2.052 431 K HA -0.255 4.065 4.320 0.000 0.000 0.215 431 K C 1.243 177.928 176.600 0.142 0.000 1.053 431 K CA 1.951 58.281 56.287 0.071 0.000 0.934 431 K CB 0.222 32.747 32.500 0.042 0.000 0.717 431 K HN 0.549 nan 8.250 nan 0.000 0.450 432 E N -0.097 120.198 120.200 0.158 0.000 2.110 432 E HA -0.156 4.194 4.350 0.000 0.000 0.193 432 E C 1.783 178.568 176.600 0.310 0.000 0.988 432 E CA 1.206 57.724 56.400 0.197 0.000 0.804 432 E CB -0.258 29.485 29.700 0.071 0.000 0.745 432 E HN 0.288 nan 8.360 nan 0.000 0.458 433 L N 0.128 121.514 121.223 0.272 0.000 2.156 433 L HA 0.060 4.401 4.340 0.000 0.000 0.208 433 L C 1.965 179.044 176.870 0.348 0.000 1.095 433 L CA 1.801 56.829 54.840 0.313 0.000 0.770 433 L CB -0.676 41.573 42.059 0.315 0.000 0.914 433 L HN 0.090 nan 8.230 nan 0.000 0.439 434 A N -0.611 122.348 122.820 0.232 0.000 1.969 434 A HA -0.116 4.204 4.320 0.000 0.000 0.218 434 A C 2.308 180.007 177.584 0.192 0.000 1.169 434 A CA 1.176 53.288 52.037 0.126 0.000 0.635 434 A CB -0.442 18.585 19.000 0.045 0.000 0.810 434 A HN 0.455 nan 8.150 nan 0.000 0.445 435 R N -0.685 119.939 120.500 0.206 0.000 2.310 435 R HA 0.210 4.550 4.340 0.000 0.000 0.202 435 R C 1.904 178.150 176.300 -0.090 0.000 0.933 435 R CA 0.627 56.785 56.100 0.096 0.000 1.054 435 R CB -0.112 30.270 30.300 0.136 0.000 0.985 435 R HN 0.520 nan 8.270 nan 0.000 0.489 436 A N 0.339 123.245 122.820 0.144 0.000 1.903 436 A HA -0.055 4.265 4.320 0.000 0.000 0.213 436 A C 1.584 179.212 177.584 0.072 0.000 1.185 436 A CA 0.660 52.800 52.037 0.173 0.000 0.628 436 A CB -0.330 18.863 19.000 0.322 0.000 0.830 436 A HN 0.136 nan 8.150 nan 0.000 0.446 437 F N 0.763 120.627 119.950 -0.143 0.000 2.126 437 F HA -0.164 4.364 4.527 0.000 0.000 0.299 437 F C 2.338 177.810 175.800 -0.548 0.000 1.096 437 F CA 1.955 59.678 58.000 -0.461 0.000 1.255 437 F CB -0.274 38.391 39.000 -0.559 0.000 0.997 437 F HN 0.323 nan 8.300 nan 0.000 0.479 438 E N -1.190 118.980 120.200 -0.051 0.000 2.442 438 E HA -0.039 4.311 4.350 0.000 0.000 0.195 438 E C 2.120 178.626 176.600 -0.155 0.000 1.030 438 E CA 0.645 57.060 56.400 0.024 0.000 0.869 438 E CB -0.036 29.725 29.700 0.102 0.000 0.857 438 E HN 0.231 nan 8.360 nan 0.000 0.505 439 S N 0.294 115.768 115.700 -0.376 0.000 2.388 439 S HA 0.039 4.509 4.470 0.000 0.000 0.223 439 S C 0.383 174.430 174.600 -0.922 0.000 1.034 439 S CA 0.650 58.391 58.200 -0.765 0.000 0.963 439 S CB 0.145 62.610 63.200 -1.225 0.000 0.827 439 S HN 0.147 nan 8.310 nan 0.000 0.481 440 F N 1.066 120.930 119.950 -0.143 0.000 2.449 440 F HA 0.409 4.936 4.527 0.000 0.000 0.344 440 F C -2.264 173.436 175.800 -0.166 0.000 1.180 440 F CA -2.311 55.609 58.000 -0.134 0.000 1.209 440 F CB 0.922 39.823 39.000 -0.165 0.000 1.440 440 F HN -0.013 nan 8.300 nan 0.000 0.526 441 P HA -0.118 nan 4.420 nan 0.000 0.215 441 P C 1.998 179.386 177.300 0.146 0.000 1.157 441 P CA 1.582 64.753 63.100 0.119 0.000 0.863 441 P CB 0.231 32.071 31.700 0.234 0.000 0.787 442 G N -0.154 108.722 108.800 0.126 0.000 2.442 442 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 442 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 442 G C 1.385 176.326 174.900 0.068 0.000 1.141 442 G CA 0.927 46.095 45.100 0.114 0.000 0.763 442 G HN 0.192 nan 8.290 nan 0.000 0.554 443 D N 0.767 121.179 120.400 0.020 0.000 2.144 443 D HA -0.027 4.613 4.640 0.000 0.000 0.200 443 D C 2.822 179.068 176.300 -0.090 0.000 0.978 443 D CA 1.141 55.108 54.000 -0.055 0.000 0.833 443 D CB -0.133 40.606 40.800 -0.101 0.000 0.961 443 D HN 0.322 nan 8.370 nan 0.000 0.470 444 A N 1.043 123.761 122.820 -0.171 0.000 2.014 444 A HA -0.142 4.179 4.320 0.000 0.000 0.218 444 A C 1.745 179.419 177.584 0.150 0.000 1.163 444 A CA 1.216 53.079 52.037 -0.291 0.000 0.652 444 A CB -0.087 18.195 19.000 -1.195 0.000 0.808 444 A HN 0.020 nan 8.150 nan 0.000 0.449 445 D N -0.620 119.958 120.400 0.297 0.000 2.097 445 D HA -0.151 4.489 4.640 0.000 0.000 0.197 445 D C 1.983 178.407 176.300 0.206 0.000 0.984 445 D CA 1.335 55.554 54.000 0.365 0.000 0.826 445 D CB -0.413 40.554 40.800 0.279 0.000 0.973 445 D HN 0.565 nan 8.370 nan 0.000 0.460 446 Q N -0.344 119.523 119.800 0.110 0.000 2.297 446 Q HA -0.002 4.339 4.340 0.000 0.000 0.204 446 Q C 1.691 177.672 176.000 -0.031 0.000 0.962 446 Q CA 0.677 56.503 55.803 0.038 0.000 0.879 446 Q CB 0.298 29.044 28.738 0.014 0.000 0.947 446 Q HN 0.336 nan 8.270 nan 0.000 0.462 447 I N -2.208 118.309 120.570 -0.089 0.000 4.124 447 I HA -0.007 4.163 4.170 0.000 0.000 0.311 447 I C -0.257 175.569 176.117 -0.484 0.000 1.259 447 I CA 0.040 61.140 61.300 -0.332 0.000 1.315 447 I CB 0.750 38.435 38.000 -0.525 0.000 1.223 447 I HN -0.058 nan 8.210 nan 0.000 0.441 448 Y N 1.829 122.215 120.300 0.143 0.000 2.638 448 Y HA 0.411 4.962 4.550 0.000 0.000 0.367 448 Y C -2.499 173.630 175.900 0.382 0.000 1.001 448 Y CA -3.117 55.150 58.100 0.279 0.000 1.133 448 Y CB -0.266 38.457 38.460 0.439 0.000 1.199 448 Y HN -0.146 nan 8.280 nan 0.000 0.642 449 P HA -0.055 nan 4.420 nan 0.000 0.257 449 P C 0.902 178.380 177.300 0.297 0.000 1.162 449 P CA 1.584 64.851 63.100 0.279 0.000 0.762 449 P CB 0.456 32.253 31.700 0.161 0.000 0.753 450 G N 4.165 113.116 108.800 0.251 0.000 2.356 450 G HA2 -0.231 3.730 3.960 0.000 0.000 0.296 450 G HA3 -0.231 3.730 3.960 0.000 0.000 0.296 450 G C 0.992 175.932 174.900 0.067 0.000 1.022 450 G CA 0.344 45.482 45.100 0.062 0.000 0.961 450 G HN 0.724 nan 8.290 nan 0.000 0.510 451 W N -0.277 121.121 121.300 0.164 0.000 2.331 451 W HA -0.180 4.480 4.660 -0.000 0.000 0.291 451 W C 1.807 178.328 176.519 0.004 0.000 1.214 451 W CA 1.045 58.447 57.345 0.095 0.000 1.228 451 W CB -1.015 28.608 29.460 0.272 0.000 1.135 451 W HN 0.445 nan 8.180 nan 0.000 0.537 452 R N 1.152 121.241 120.500 -0.684 0.000 2.136 452 R HA -0.222 4.118 4.340 0.000 0.000 0.242 452 R C 2.241 178.386 176.300 -0.259 0.000 1.131 452 R CA 2.416 58.103 56.100 -0.688 0.000 0.937 452 R CB -0.572 29.258 30.300 -0.783 0.000 0.863 452 R HN 0.085 nan 8.270 nan 0.000 0.435 453 K N 0.533 120.824 120.400 -0.181 0.000 1.987 453 K HA -0.129 4.191 4.320 0.000 0.000 0.216 453 K C 2.194 178.759 176.600 -0.058 0.000 1.051 453 K CA 1.629 57.859 56.287 -0.094 0.000 0.942 453 K CB -1.084 31.381 32.500 -0.058 0.000 0.722 453 K HN 0.229 nan 8.250 nan 0.000 0.444 454 A N 1.507 124.309 122.820 -0.031 0.000 1.894 454 A HA -0.222 4.098 4.320 0.000 0.000 0.220 454 A C 2.230 179.789 177.584 -0.042 0.000 1.237 454 A CA 2.175 54.201 52.037 -0.019 0.000 0.660 454 A CB -0.741 18.265 19.000 0.011 0.000 0.835 454 A HN 0.200 nan 8.150 nan 0.000 0.461 455 L N -1.666 119.528 121.223 -0.048 0.000 2.341 455 L HA 0.250 4.590 4.340 0.000 0.000 0.214 455 L C 1.655 178.509 176.870 -0.026 0.000 1.115 455 L CA 1.327 56.137 54.840 -0.050 0.000 0.820 455 L CB -0.897 41.130 42.059 -0.054 0.000 0.944 455 L HN 0.892 nan 8.230 nan 0.000 0.452 456 G N -0.420 108.358 108.800 -0.037 0.000 2.291 456 G HA2 -0.132 3.828 3.960 0.000 0.000 0.271 456 G HA3 -0.132 3.828 3.960 0.000 0.000 0.271 456 G C 0.214 175.096 174.900 -0.029 0.000 1.099 456 G CA 0.077 45.154 45.100 -0.039 0.000 0.919 456 G HN 0.272 nan 8.290 nan 0.000 0.496 457 V N 0.000 119.887 119.914 -0.046 0.000 2.409 457 V HA 0.000 4.120 4.120 0.000 0.000 0.244 457 V CA 0.000 62.281 62.300 -0.033 0.000 1.235 457 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556