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 1w3j_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKFPEGFLWG VATASYQIEG SPLADGAGMS IWHTFSHTPG NVKNGDTGDV DATA SEQUENCE ACDHYNRWKE DIEIIEKLGV KAYRFSISWP RILPEGTGRV NQKGLDFYNR DATA SEQUENCE IIDTLLEKGI TPFVTIYHWD LPFALQLKGG WANREIADWF AEYSRVLFEN DATA SEQUENCE FGDRVKNWIT LNEPWVVAIV GHLYGVHAPG MRDIYVAFRA VHNLLRAHAR DATA SEQUENCE AVKVFRETVK DGKIGIVFNN GYFEPASEKE EDIRAVRFMH QFNNYPLFLN DATA SEQUENCE PIYRGDYPEL VLEFAREYLP ENYKDDMSEI QEKIDFVGLN YYSGHLVKFD DATA SEQUENCE PDAPAKVSFV ERDLPKTAMG WEIVPEGIYW ILKKVKEEYN PPEVYITENG DATA SEQUENCE AAFDDVVSED GRVHDQNRID YLKAHIGQAW KAIQEGVPLK GYFVWSLLDN DATA SEQUENCE FEWAEGYSKR FGIVYVDYST QKRIVKDSGY WYSNVVKNNG LED 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.362 176.600 -0.397 0.000 0.988 4 K CA 0.000 55.704 56.287 -0.972 0.000 0.838 4 K CB 0.000 31.616 32.500 -1.473 0.000 1.064 5 K N 1.926 122.304 120.400 -0.038 0.000 2.130 5 K HA 0.493 4.811 4.320 -0.003 0.000 0.268 5 K C -0.733 176.103 176.600 0.393 0.000 0.983 5 K CA -0.461 55.963 56.287 0.228 0.000 0.893 5 K CB 0.642 33.233 32.500 0.152 0.000 1.066 5 K HN 0.125 nan 8.250 nan 0.000 0.450 6 F N 3.042 123.101 119.950 0.181 0.000 2.380 6 F HA 0.380 4.905 4.527 -0.003 0.000 0.319 6 F C -1.579 174.239 175.800 0.030 0.000 1.113 6 F CA -2.129 55.886 58.000 0.025 0.000 1.056 6 F CB 0.335 39.158 39.000 -0.294 0.000 1.289 6 F HN 0.470 nan 8.300 nan 0.000 0.515 7 P HA -0.016 nan 4.420 nan 0.000 0.270 7 P C -0.721 176.691 177.300 0.186 0.000 1.223 7 P CA -0.331 62.839 63.100 0.116 0.000 0.785 7 P CB 0.335 32.096 31.700 0.103 0.000 0.923 8 E N 1.391 121.673 120.200 0.136 0.000 2.465 8 E HA 0.078 4.426 4.350 -0.003 0.000 0.260 8 E C 0.892 177.579 176.600 0.146 0.000 0.980 8 E CA 0.922 57.403 56.400 0.134 0.000 0.927 8 E CB -0.577 29.178 29.700 0.092 0.000 0.934 8 E HN 0.766 nan 8.360 nan 0.000 0.459 9 G N 4.193 113.086 108.800 0.156 0.000 2.176 9 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.253 9 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.253 9 G C 0.046 175.020 174.900 0.123 0.000 0.979 9 G CA 0.048 45.224 45.100 0.127 0.000 0.641 9 G HN 0.618 nan 8.290 nan 0.000 0.530 10 F N 1.826 121.771 119.950 -0.008 0.000 2.602 10 F HA 0.444 4.969 4.527 -0.004 0.000 0.385 10 F C 0.897 176.530 175.800 -0.278 0.000 1.063 10 F CA -0.139 57.775 58.000 -0.143 0.000 1.233 10 F CB 0.343 39.252 39.000 -0.151 0.000 1.067 10 F HN 0.086 nan 8.300 nan 0.000 0.564 11 L N 7.240 127.959 121.223 -0.840 0.000 2.283 11 L HA 0.100 4.438 4.340 -0.003 0.000 0.287 11 L C -0.919 175.391 176.870 -0.932 0.000 1.073 11 L CA -0.345 54.115 54.840 -0.633 0.000 0.822 11 L CB 0.228 42.062 42.059 -0.375 0.000 1.186 11 L HN 0.659 nan 8.230 nan 0.000 0.436 12 W N 3.468 124.602 121.300 -0.278 0.000 2.331 12 W HA 0.568 5.225 4.660 -0.005 0.000 0.306 12 W C 0.680 177.036 176.519 -0.271 0.000 1.162 12 W CA -0.300 56.936 57.345 -0.182 0.000 1.232 12 W CB 1.456 30.831 29.460 -0.142 0.000 1.235 12 W HN 0.464 nan 8.180 nan 0.000 0.479 13 G N 1.134 109.819 108.800 -0.193 0.000 2.730 13 G HA2 0.745 4.703 3.960 -0.003 0.000 0.289 13 G HA3 0.745 4.703 3.960 -0.003 0.000 0.289 13 G C -1.280 173.722 174.900 0.171 0.000 1.341 13 G CA -0.966 43.933 45.100 -0.334 0.000 0.932 13 G HN 0.594 nan 8.290 nan 0.000 0.481 14 V N -2.942 117.185 119.914 0.354 0.000 2.914 14 V HA 0.975 5.093 4.120 -0.003 0.000 0.314 14 V C -0.062 176.324 176.094 0.486 0.000 1.084 14 V CA -0.896 61.614 62.300 0.349 0.000 0.963 14 V CB 1.322 33.283 31.823 0.230 0.000 1.025 14 V HN 1.714 nan 8.190 nan 0.000 0.432 15 A N 2.094 125.083 122.820 0.282 0.000 2.435 15 A HA 1.020 5.338 4.320 -0.003 0.000 0.304 15 A C -0.096 177.431 177.584 -0.096 0.000 1.064 15 A CA -0.001 52.156 52.037 0.201 0.000 0.727 15 A CB 1.932 21.114 19.000 0.303 0.000 1.284 15 A HN 1.780 nan 8.150 nan 0.000 0.415 16 T N -1.708 112.826 114.554 -0.033 0.000 2.716 16 T HA 0.916 5.264 4.350 -0.003 0.000 0.286 16 T C -0.348 174.367 174.700 0.026 0.000 1.052 16 T CA -0.229 61.753 62.100 -0.195 0.000 1.024 16 T CB 1.608 70.439 68.868 -0.061 0.000 1.349 16 T HN 2.179 nan 8.240 nan 0.000 0.525 17 A N 0.387 123.186 122.820 -0.035 0.000 2.515 17 A HA 0.709 5.027 4.320 -0.003 0.000 0.298 17 A C 1.132 178.713 177.584 -0.004 0.000 1.059 17 A CA -0.139 51.791 52.037 -0.179 0.000 0.698 17 A CB 1.334 19.882 19.000 -0.753 0.000 1.289 17 A HN 1.398 nan 8.150 nan 0.000 0.404 18 S N 1.160 116.942 115.700 0.137 0.000 2.369 18 S HA -0.316 4.152 4.470 -0.003 0.000 0.225 18 S C 1.676 176.405 174.600 0.215 0.000 1.043 18 S CA 2.274 60.649 58.200 0.291 0.000 1.074 18 S CB -0.911 62.537 63.200 0.414 0.000 0.962 18 S HN 1.019 nan 8.310 nan 0.000 0.433 19 Y N 2.620 122.977 120.300 0.095 0.000 2.352 19 Y HA -0.012 4.528 4.550 -0.018 0.000 0.292 19 Y C 2.643 178.435 175.900 -0.179 0.000 1.136 19 Y CA 1.539 59.643 58.100 0.007 0.000 1.227 19 Y CB -0.424 38.100 38.460 0.107 0.000 0.991 19 Y HN 0.385 nan 8.280 nan 0.000 0.545 20 Q N -0.494 119.173 119.800 -0.221 0.000 2.297 20 Q HA -0.041 4.297 4.340 -0.003 0.000 0.204 20 Q C 1.905 177.833 176.000 -0.121 0.000 0.962 20 Q CA 1.693 57.324 55.803 -0.287 0.000 0.879 20 Q CB 0.093 28.622 28.738 -0.348 0.000 0.947 20 Q HN 0.754 nan 8.270 nan 0.000 0.462 21 I N -4.227 116.299 120.570 -0.074 0.000 4.433 21 I HA 0.147 4.315 4.170 -0.003 0.000 0.322 21 I C 1.451 177.622 176.117 0.089 0.000 1.284 21 I CA 0.040 61.343 61.300 0.005 0.000 1.269 21 I CB 0.194 38.154 38.000 -0.065 0.000 1.219 21 I HN -0.122 nan 8.210 nan 0.000 0.436 22 E N 2.497 122.757 120.200 0.101 0.000 2.072 22 E HA 0.148 4.496 4.350 -0.003 0.000 0.191 22 E C 1.400 178.050 176.600 0.083 0.000 0.985 22 E CA 0.920 57.443 56.400 0.205 0.000 0.801 22 E CB -0.272 29.565 29.700 0.230 0.000 0.750 22 E HN 0.654 nan 8.360 nan 0.000 0.452 23 G N 0.670 109.423 108.800 -0.079 0.000 2.749 23 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.242 23 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.242 23 G C 0.102 174.909 174.900 -0.156 0.000 1.364 23 G CA -0.137 44.894 45.100 -0.116 0.000 0.888 23 G HN 0.323 nan 8.290 nan 0.000 0.566 24 S N -0.487 115.117 115.700 -0.160 0.000 3.550 24 S HA -0.163 4.305 4.470 -0.003 0.000 0.372 24 S C -0.436 173.948 174.600 -0.360 0.000 0.966 24 S CA 1.335 59.366 58.200 -0.283 0.000 1.229 24 S CB -0.791 62.146 63.200 -0.438 0.000 0.917 24 S HN 1.006 nan 8.310 nan 0.000 0.496 25 P HA -0.020 nan 4.420 nan 0.000 0.221 25 P C 0.858 178.053 177.300 -0.174 0.000 1.150 25 P CA 0.903 63.946 63.100 -0.096 0.000 0.800 25 P CB 0.017 31.782 31.700 0.109 0.000 0.787 26 L N -1.643 119.455 121.223 -0.208 0.000 2.769 26 L HA 0.365 4.703 4.340 -0.003 0.000 0.240 26 L C 1.103 177.864 176.870 -0.181 0.000 1.163 26 L CA -0.631 54.090 54.840 -0.200 0.000 0.962 26 L CB -0.225 41.711 42.059 -0.206 0.000 1.258 26 L HN -0.178 nan 8.230 nan 0.000 0.513 27 A N -0.031 122.628 122.820 -0.269 0.000 2.445 27 A HA 0.172 4.490 4.320 -0.003 0.000 0.242 27 A C 0.498 177.993 177.584 -0.149 0.000 1.075 27 A CA -0.073 51.816 52.037 -0.248 0.000 0.777 27 A CB 0.022 18.741 19.000 -0.469 0.000 1.013 27 A HN 0.500 nan 8.150 nan 0.000 0.493 28 D N 0.402 120.779 120.400 -0.038 0.000 2.708 28 D HA -0.184 4.454 4.640 -0.003 0.000 0.236 28 D C 1.008 177.321 176.300 0.022 0.000 1.146 28 D CA 2.491 56.508 54.000 0.028 0.000 0.662 28 D CB -1.539 39.326 40.800 0.108 0.000 1.059 28 D HN 1.941 nan 8.370 nan 0.000 0.428 29 G N -1.450 107.347 108.800 -0.004 0.000 2.162 29 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.260 29 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.260 29 G C 0.574 175.476 174.900 0.003 0.000 0.976 29 G CA 0.724 45.826 45.100 0.003 0.000 0.655 29 G HN 1.325 nan 8.290 nan 0.000 0.533 30 A N 0.296 123.107 122.820 -0.015 0.000 2.531 30 A HA 0.600 4.918 4.320 -0.003 0.000 0.236 30 A C 1.282 178.847 177.584 -0.032 0.000 1.062 30 A CA 1.037 53.071 52.037 -0.006 0.000 0.760 30 A CB 0.302 19.281 19.000 -0.034 0.000 0.995 30 A HN 1.824 nan 8.150 nan 0.000 0.501 31 G N 1.455 110.250 108.800 -0.008 0.000 2.503 31 G HA2 0.453 4.411 3.960 -0.003 0.000 0.257 31 G HA3 0.453 4.411 3.960 -0.003 0.000 0.257 31 G C 0.330 175.199 174.900 -0.051 0.000 1.214 31 G CA -0.790 44.291 45.100 -0.032 0.000 0.839 31 G HN 0.772 nan 8.290 nan 0.000 0.559 32 M N 1.151 120.702 119.600 -0.082 0.000 2.245 32 M HA 0.085 4.563 4.480 -0.003 0.000 0.335 32 M C 1.043 177.374 176.300 0.053 0.000 1.155 32 M CA 0.347 55.586 55.300 -0.101 0.000 1.055 32 M CB 0.528 33.046 32.600 -0.137 0.000 1.670 32 M HN 0.653 nan 8.290 nan 0.000 0.447 33 S N 2.713 118.482 115.700 0.115 0.000 2.718 33 S HA 0.478 4.946 4.470 -0.003 0.000 0.300 33 S C 0.899 175.629 174.600 0.217 0.000 1.117 33 S CA -1.031 57.278 58.200 0.182 0.000 1.002 33 S CB 0.944 64.277 63.200 0.222 0.000 1.092 33 S HN 0.790 nan 8.310 nan 0.000 0.542 34 I N -2.790 117.910 120.570 0.217 0.000 2.614 34 I HA 0.087 4.255 4.170 -0.003 0.000 0.258 34 I C 1.558 177.668 176.117 -0.013 0.000 1.189 34 I CA 0.736 62.133 61.300 0.161 0.000 1.462 34 I CB -0.340 37.704 38.000 0.073 0.000 1.092 34 I HN 0.639 nan 8.210 nan 0.000 0.442 35 W N 1.063 122.357 121.300 -0.009 0.000 2.476 35 W HA -0.067 4.568 4.660 -0.042 0.000 0.281 35 W C 2.664 179.113 176.519 -0.117 0.000 1.230 35 W CA 1.509 58.759 57.345 -0.159 0.000 1.287 35 W CB -0.307 28.806 29.460 -0.580 0.000 1.108 35 W HN 0.288 nan 8.180 nan 0.000 0.567 36 H N -0.110 119.005 119.070 0.075 0.000 2.293 36 H HA -0.189 4.368 4.556 0.002 0.000 0.300 36 H C 2.387 177.826 175.328 0.185 0.000 1.082 36 H CA 3.099 59.285 56.048 0.230 0.000 1.308 36 H CB -0.353 29.487 29.762 0.129 0.000 1.375 36 H HN -0.004 nan 8.280 nan 0.000 0.495 37 T N -2.266 112.307 114.554 0.032 0.000 2.857 37 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 37 T C 2.008 176.704 174.700 -0.007 0.000 1.048 37 T CA 1.000 63.031 62.100 -0.116 0.000 1.139 37 T CB -0.810 67.834 68.868 -0.374 0.000 0.874 37 T HN 0.300 nan 8.240 nan 0.000 0.455 38 F N 3.286 123.154 119.950 -0.137 0.000 2.102 38 F HA -0.075 4.440 4.527 -0.019 0.000 0.298 38 F C 2.714 178.472 175.800 -0.069 0.000 1.105 38 F CA 1.697 59.584 58.000 -0.188 0.000 1.239 38 F CB -0.453 38.250 39.000 -0.495 0.000 0.991 38 F HN 0.320 nan 8.300 nan 0.000 0.474 39 S N -1.507 114.283 115.700 0.149 0.000 2.453 39 S HA -0.175 4.293 4.470 -0.003 0.000 0.231 39 S C 1.748 176.277 174.600 -0.118 0.000 1.005 39 S CA 1.017 59.297 58.200 0.134 0.000 0.949 39 S CB -0.981 62.471 63.200 0.420 0.000 0.774 39 S HN 0.555 nan 8.310 nan 0.000 0.510 40 H N 1.104 120.093 119.070 -0.135 0.000 2.547 40 H HA 0.202 4.764 4.556 0.010 0.000 0.266 40 H C -0.190 175.047 175.328 -0.151 0.000 0.988 40 H CA 0.559 56.505 56.048 -0.170 0.000 1.147 40 H CB 0.052 29.648 29.762 -0.277 0.000 1.365 40 H HN 0.375 nan 8.280 nan 0.000 0.589 41 T N 3.627 118.109 114.554 -0.120 0.000 2.733 41 T HA 0.199 4.547 4.350 -0.003 0.000 0.294 41 T C -2.332 172.264 174.700 -0.173 0.000 0.956 41 T CA -1.416 60.595 62.100 -0.149 0.000 0.987 41 T CB 1.645 70.389 68.868 -0.206 0.000 0.920 41 T HN 0.063 nan 8.240 nan 0.000 0.470 42 P HA 0.194 nan 4.420 nan 0.000 0.264 42 P C 1.097 178.332 177.300 -0.109 0.000 1.183 42 P CA 0.953 63.998 63.100 -0.092 0.000 0.763 42 P CB 0.320 31.986 31.700 -0.056 0.000 0.807 43 G N 2.887 111.630 108.800 -0.095 0.000 2.195 43 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.246 43 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.246 43 G C 1.180 176.013 174.900 -0.112 0.000 0.984 43 G CA 0.066 45.117 45.100 -0.080 0.000 0.633 43 G HN 0.476 nan 8.290 nan 0.000 0.525 44 N N -0.276 118.290 118.700 -0.223 0.000 2.333 44 N HA 0.200 4.938 4.740 -0.003 0.000 0.178 44 N C 0.657 176.117 175.510 -0.084 0.000 1.018 44 N CA 1.379 54.213 53.050 -0.360 0.000 0.882 44 N CB 0.364 38.156 38.487 -1.158 0.000 0.984 44 N HN 0.429 nan 8.380 nan 0.000 0.434 45 V N 1.181 121.087 119.914 -0.013 0.000 2.656 45 V HA 0.203 4.321 4.120 -0.003 0.000 0.307 45 V C 0.321 176.451 176.094 0.060 0.000 1.051 45 V CA -1.334 61.039 62.300 0.121 0.000 0.893 45 V CB 2.544 34.522 31.823 0.257 0.000 0.999 45 V HN -0.019 nan 8.190 nan 0.000 0.426 46 K N 4.603 125.032 120.400 0.048 0.000 2.569 46 K HA -0.081 4.237 4.320 -0.003 0.000 0.280 46 K C 1.194 177.808 176.600 0.023 0.000 0.984 46 K CA 0.898 57.197 56.287 0.021 0.000 1.064 46 K CB 0.037 32.538 32.500 0.001 0.000 0.866 46 K HN 1.041 nan 8.250 nan 0.000 0.492 47 N N 2.646 121.358 118.700 0.019 0.000 2.675 47 N HA -0.286 4.452 4.740 -0.003 0.000 0.252 47 N C 0.462 175.986 175.510 0.024 0.000 1.008 47 N CA 0.658 53.720 53.050 0.021 0.000 0.779 47 N CB -1.626 36.874 38.487 0.023 0.000 0.954 47 N HN 0.971 nan 8.380 nan 0.000 0.541 48 G N -0.857 107.952 108.800 0.016 0.000 2.168 48 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.257 48 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.257 48 G C -0.195 174.718 174.900 0.022 0.000 0.997 48 G CA 0.478 45.577 45.100 -0.002 0.000 0.708 48 G HN 0.688 nan 8.290 nan 0.000 0.520 49 D N 0.673 121.129 120.400 0.093 0.000 2.423 49 D HA 0.512 5.150 4.640 -0.003 0.000 0.238 49 D C 1.176 177.618 176.300 0.236 0.000 1.142 49 D CA 1.337 55.450 54.000 0.188 0.000 0.884 49 D CB 1.158 42.074 40.800 0.193 0.000 1.199 49 D HN 0.600 nan 8.370 nan 0.000 0.438 50 T N -2.637 111.987 114.554 0.116 0.000 2.804 50 T HA 0.605 4.953 4.350 -0.003 0.000 0.290 50 T C 0.811 175.211 174.700 -0.500 0.000 1.099 50 T CA -0.839 61.179 62.100 -0.137 0.000 1.011 50 T CB 1.452 70.163 68.868 -0.262 0.000 1.291 50 T HN 0.165 nan 8.240 nan 0.000 0.523 51 G N -0.233 108.134 108.800 -0.722 0.000 3.383 51 G HA2 0.206 4.164 3.960 -0.003 0.000 0.251 51 G HA3 0.206 4.164 3.960 -0.003 0.000 0.251 51 G C 0.431 175.056 174.900 -0.458 0.000 1.203 51 G CA -0.211 44.254 45.100 -1.059 0.000 0.852 51 G HN 0.710 nan 8.290 nan 0.000 0.531 52 D N 0.238 120.553 120.400 -0.140 0.000 2.123 52 D HA -0.103 4.535 4.640 -0.003 0.000 0.196 52 D C 2.415 178.676 176.300 -0.064 0.000 0.992 52 D CA 1.013 55.011 54.000 -0.004 0.000 0.833 52 D CB 0.323 41.174 40.800 0.086 0.000 0.954 52 D HN 0.284 nan 8.370 nan 0.000 0.455 53 V N -0.501 119.361 119.914 -0.087 0.000 2.911 53 V HA 0.360 4.477 4.120 -0.003 0.000 0.237 53 V C 1.334 177.381 176.094 -0.079 0.000 1.156 53 V CA 0.582 62.836 62.300 -0.076 0.000 1.180 53 V CB -0.210 31.566 31.823 -0.080 0.000 0.932 53 V HN 0.314 nan 8.190 nan 0.000 0.483 54 A N 0.264 123.020 122.820 -0.107 0.000 5.483 54 A HA -0.384 3.934 4.320 -0.003 0.000 0.309 54 A C 1.453 179.059 177.584 0.036 0.000 1.898 54 A CA 1.863 53.892 52.037 -0.013 0.000 0.716 54 A CB -2.030 16.958 19.000 -0.020 0.000 1.309 54 A HN 0.643 nan 8.150 nan 0.000 0.380 55 C N 0.141 119.519 119.300 0.129 0.000 2.626 55 C HA 0.409 4.867 4.460 -0.003 0.000 0.266 55 C C 1.147 176.205 174.990 0.114 0.000 1.317 55 C CA 1.088 60.188 59.018 0.136 0.000 1.716 55 C CB -1.419 26.393 27.740 0.120 0.000 1.819 55 C HN 1.098 nan 8.230 nan 0.000 0.578 56 D N 0.142 120.603 120.400 0.102 0.000 2.792 56 D HA -0.278 4.360 4.640 -0.003 0.000 0.231 56 D C 0.693 177.104 176.300 0.185 0.000 1.160 56 D CA 1.100 55.168 54.000 0.114 0.000 0.697 56 D CB -1.534 39.304 40.800 0.063 0.000 1.070 56 D HN 0.749 nan 8.370 nan 0.000 0.426 57 H N -1.484 117.673 119.070 0.145 0.000 2.489 57 H HA -0.118 4.437 4.556 -0.003 0.000 0.293 57 H C 1.665 177.217 175.328 0.374 0.000 1.066 57 H CA 1.952 58.131 56.048 0.217 0.000 1.305 57 H CB -0.220 29.672 29.762 0.217 0.000 1.386 57 H HN 0.475 nan 8.280 nan 0.000 0.551 58 Y N 0.440 120.859 120.300 0.197 0.000 2.256 58 Y HA -0.208 4.340 4.550 -0.003 0.000 0.288 58 Y C 1.585 177.622 175.900 0.228 0.000 1.155 58 Y CA 1.838 59.968 58.100 0.048 0.000 1.203 58 Y CB -0.004 38.334 38.460 -0.204 0.000 0.980 58 Y HN 0.358 nan 8.280 nan 0.000 0.530 59 N N -0.658 118.156 118.700 0.190 0.000 2.454 59 N HA 0.056 4.794 4.740 -0.003 0.000 0.177 59 N C 0.958 176.439 175.510 -0.048 0.000 1.049 59 N CA 0.504 53.614 53.050 0.100 0.000 0.887 59 N CB 0.053 38.586 38.487 0.077 0.000 1.095 59 N HN 0.350 nan 8.380 nan 0.000 0.446 60 R N 1.120 121.574 120.500 -0.077 0.000 2.466 60 R HA 0.126 4.464 4.340 -0.003 0.000 0.279 60 R C 1.633 177.720 176.300 -0.356 0.000 0.976 60 R CA -0.275 55.695 56.100 -0.216 0.000 1.081 60 R CB -0.133 30.115 30.300 -0.087 0.000 1.215 60 R HN 0.373 nan 8.270 nan 0.000 0.546 61 W N 1.586 122.609 121.300 -0.461 0.000 2.321 61 W HA -0.215 4.441 4.660 -0.006 0.000 0.306 61 W C 1.201 177.523 176.519 -0.329 0.000 1.217 61 W CA 0.919 57.831 57.345 -0.721 0.000 1.257 61 W CB -0.702 28.302 29.460 -0.760 0.000 1.145 61 W HN 0.034 nan 8.180 nan 0.000 0.509 62 K N 1.168 120.802 120.400 -1.276 0.000 2.002 62 K HA -0.225 4.093 4.320 -0.003 0.000 0.209 62 K C 2.031 178.363 176.600 -0.448 0.000 1.048 62 K CA 2.447 58.145 56.287 -0.981 0.000 0.930 62 K CB -0.194 31.504 32.500 -1.337 0.000 0.714 62 K HN -0.014 nan 8.250 nan 0.000 0.438 63 E N 1.032 120.990 120.200 -0.404 0.000 2.070 63 E HA -0.223 4.124 4.350 -0.003 0.000 0.197 63 E C 1.797 178.304 176.600 -0.155 0.000 1.004 63 E CA 1.893 58.154 56.400 -0.231 0.000 0.805 63 E CB -0.207 29.377 29.700 -0.194 0.000 0.744 63 E HN 0.363 nan 8.360 nan 0.000 0.451 64 D N 0.143 120.471 120.400 -0.120 0.000 2.117 64 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 64 D C 1.999 178.235 176.300 -0.107 0.000 0.987 64 D CA 0.891 54.862 54.000 -0.048 0.000 0.829 64 D CB -0.190 40.694 40.800 0.140 0.000 0.961 64 D HN 0.213 nan 8.370 nan 0.000 0.460 65 I N 0.921 121.428 120.570 -0.106 0.000 2.252 65 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 65 I C 2.218 178.272 176.117 -0.105 0.000 1.102 65 I CA 0.994 62.215 61.300 -0.131 0.000 1.385 65 I CB -0.251 37.717 38.000 -0.054 0.000 1.064 65 I HN -0.043 nan 8.210 nan 0.000 0.414 66 E N 1.006 121.143 120.200 -0.105 0.000 2.130 66 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 66 E C 2.234 178.791 176.600 -0.071 0.000 0.998 66 E CA 1.376 57.724 56.400 -0.086 0.000 0.806 66 E CB -0.140 29.497 29.700 -0.105 0.000 0.738 66 E HN 0.506 nan 8.360 nan 0.000 0.459 67 I N 0.657 121.179 120.570 -0.081 0.000 2.226 67 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 67 I C 2.270 178.353 176.117 -0.058 0.000 1.100 67 I CA 1.036 62.296 61.300 -0.067 0.000 1.374 67 I CB -0.252 37.702 38.000 -0.077 0.000 1.057 67 I HN 0.122 nan 8.210 nan 0.000 0.413 68 I N 0.559 121.080 120.570 -0.081 0.000 2.179 68 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 68 I C 2.658 178.762 176.117 -0.022 0.000 1.088 68 I CA 1.579 62.843 61.300 -0.059 0.000 1.357 68 I CB -0.462 37.465 38.000 -0.121 0.000 1.051 68 I HN 0.293 nan 8.210 nan 0.000 0.409 69 E N 1.546 121.728 120.200 -0.029 0.000 2.049 69 E HA -0.321 4.027 4.350 -0.003 0.000 0.198 69 E C 2.237 178.831 176.600 -0.009 0.000 1.007 69 E CA 1.709 58.102 56.400 -0.012 0.000 0.809 69 E CB -0.048 29.641 29.700 -0.018 0.000 0.749 69 E HN 0.287 nan 8.360 nan 0.000 0.450 70 K N 0.031 120.423 120.400 -0.014 0.000 2.147 70 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 70 K C 2.061 178.666 176.600 0.009 0.000 1.049 70 K CA 0.955 57.240 56.287 -0.002 0.000 0.936 70 K CB -0.015 32.485 32.500 -0.000 0.000 0.722 70 K HN 0.217 nan 8.250 nan 0.000 0.446 71 L N -0.606 120.620 121.223 0.005 0.000 2.554 71 L HA 0.081 4.419 4.340 -0.003 0.000 0.226 71 L C 1.167 178.024 176.870 -0.021 0.000 1.137 71 L CA 0.512 55.356 54.840 0.008 0.000 0.863 71 L CB -0.016 42.058 42.059 0.024 0.000 0.985 71 L HN 0.451 nan 8.230 nan 0.000 0.451 72 G N 0.382 109.174 108.800 -0.015 0.000 2.168 72 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.257 72 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.257 72 G C 0.317 175.206 174.900 -0.019 0.000 0.997 72 G CA 0.196 45.283 45.100 -0.021 0.000 0.708 72 G HN 0.131 nan 8.290 nan 0.000 0.520 73 V N 0.602 120.521 119.914 0.008 0.000 2.655 73 V HA 0.187 4.304 4.120 -0.003 0.000 0.300 73 V C 1.524 177.665 176.094 0.079 0.000 1.044 73 V CA 0.495 62.828 62.300 0.055 0.000 1.095 73 V CB 1.381 33.287 31.823 0.139 0.000 0.952 73 V HN 0.261 nan 8.190 nan 0.000 0.485 74 K N 2.889 123.345 120.400 0.093 0.000 2.356 74 K HA 0.385 4.703 4.320 -0.003 0.000 0.195 74 K C 0.377 177.042 176.600 0.108 0.000 1.037 74 K CA 0.670 57.011 56.287 0.090 0.000 1.014 74 K CB 0.588 33.140 32.500 0.088 0.000 0.815 74 K HN 0.742 nan 8.250 nan 0.000 0.507 75 A N 0.545 123.431 122.820 0.110 0.000 2.520 75 A HA 0.537 4.855 4.320 -0.003 0.000 0.298 75 A C -2.004 175.807 177.584 0.379 0.000 1.051 75 A CA -0.668 51.493 52.037 0.206 0.000 0.690 75 A CB 1.241 20.250 19.000 0.016 0.000 1.281 75 A HN 0.110 nan 8.150 nan 0.000 0.402 76 Y N 1.869 122.381 120.300 0.353 0.000 2.338 76 Y HA 0.610 5.156 4.550 -0.006 0.000 0.333 76 Y C -0.060 176.118 175.900 0.463 0.000 0.968 76 Y CA -0.996 57.331 58.100 0.378 0.000 1.123 76 Y CB 1.311 39.936 38.460 0.274 0.000 1.165 76 Y HN 0.766 nan 8.280 nan 0.000 0.452 77 R N 7.473 128.059 120.500 0.143 0.000 2.207 77 R HA 0.506 4.844 4.340 -0.003 0.000 0.334 77 R C -1.674 174.377 176.300 -0.416 0.000 1.013 77 R CA -0.296 55.664 56.100 -0.233 0.000 0.858 77 R CB 0.202 30.186 30.300 -0.527 0.000 1.094 77 R HN 0.590 nan 8.270 nan 0.000 0.457 78 F N 0.901 120.487 119.950 -0.606 0.000 2.629 78 F HA 0.645 5.169 4.527 -0.006 0.000 0.316 78 F C -0.934 174.739 175.800 -0.213 0.000 1.081 78 F CA -1.156 56.545 58.000 -0.498 0.000 0.954 78 F CB 1.374 39.948 39.000 -0.710 0.000 1.337 78 F HN 0.388 nan 8.300 nan 0.000 0.474 79 S N 1.410 117.108 115.700 -0.003 0.000 2.607 79 S HA 0.789 5.257 4.470 -0.003 0.000 0.303 79 S C -0.972 173.673 174.600 0.075 0.000 1.086 79 S CA -0.778 57.410 58.200 -0.021 0.000 0.995 79 S CB 1.468 64.727 63.200 0.097 0.000 1.084 79 S HN 0.726 nan 8.310 nan 0.000 0.507 80 I N 2.132 122.685 120.570 -0.028 0.000 2.377 80 I HA 0.288 4.456 4.170 -0.003 0.000 0.293 80 I C 0.367 176.629 176.117 0.242 0.000 0.987 80 I CA -0.577 60.603 61.300 -0.201 0.000 1.185 80 I CB 1.936 39.764 38.000 -0.285 0.000 1.341 80 I HN 0.758 nan 8.210 nan 0.000 0.455 81 S N 6.407 122.345 115.700 0.395 0.000 2.414 81 S HA -0.012 4.456 4.470 -0.003 0.000 0.290 81 S C 0.882 175.772 174.600 0.484 0.000 1.160 81 S CA -0.363 58.127 58.200 0.482 0.000 1.069 81 S CB 0.048 63.547 63.200 0.499 0.000 1.012 81 S HN 0.675 nan 8.310 nan 0.000 0.510 82 W N 7.602 129.013 121.300 0.184 0.000 2.302 82 W HA -0.088 4.569 4.660 -0.005 0.000 0.320 82 W C -1.387 175.092 176.519 -0.066 0.000 1.241 82 W CA 1.555 58.769 57.345 -0.219 0.000 1.264 82 W CB -1.841 27.355 29.460 -0.441 0.000 1.154 82 W HN 0.611 nan 8.180 nan 0.000 0.483 83 P HA -0.137 nan 4.420 nan 0.000 0.228 83 P C 1.405 178.811 177.300 0.177 0.000 1.151 83 P CA 1.674 64.851 63.100 0.127 0.000 0.770 83 P CB -0.338 31.401 31.700 0.066 0.000 0.786 84 R N -0.794 119.868 120.500 0.270 0.000 2.115 84 R HA 0.014 4.352 4.340 -0.003 0.000 0.226 84 R C 2.029 178.511 176.300 0.303 0.000 1.100 84 R CA 0.855 57.120 56.100 0.276 0.000 0.980 84 R CB -0.334 30.197 30.300 0.386 0.000 0.875 84 R HN 0.209 nan 8.270 nan 0.000 0.445 85 I N 0.198 120.984 120.570 0.360 0.000 2.429 85 I HA -0.008 4.160 4.170 -0.003 0.000 0.247 85 I C 0.660 176.934 176.117 0.262 0.000 1.099 85 I CA 0.908 62.417 61.300 0.349 0.000 1.422 85 I CB -0.345 37.920 38.000 0.442 0.000 1.112 85 I HN -0.001 nan 8.210 nan 0.000 0.430 86 L N 1.345 122.731 121.223 0.273 0.000 2.417 86 L HA 0.322 4.660 4.340 -0.003 0.000 0.259 86 L C -1.802 175.130 176.870 0.103 0.000 1.023 86 L CA -1.040 53.918 54.840 0.197 0.000 0.901 86 L CB 1.600 43.824 42.059 0.274 0.000 1.227 86 L HN -0.152 nan 8.230 nan 0.000 0.454 87 P HA -0.158 nan 4.420 nan 0.000 0.217 87 P C 0.759 178.027 177.300 -0.054 0.000 1.148 87 P CA 1.076 64.182 63.100 0.010 0.000 0.828 87 P CB 0.413 32.122 31.700 0.014 0.000 0.783 88 E N -2.290 117.868 120.200 -0.069 0.000 2.463 88 E HA 0.236 4.584 4.350 -0.003 0.000 0.193 88 E C 1.494 177.953 176.600 -0.234 0.000 1.041 88 E CA 0.544 56.861 56.400 -0.137 0.000 0.879 88 E CB -0.517 29.118 29.700 -0.109 0.000 0.997 88 E HN 0.129 nan 8.360 nan 0.000 0.478 89 G N 0.233 108.902 108.800 -0.218 0.000 2.579 89 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.222 89 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.222 89 G C 0.731 175.654 174.900 0.037 0.000 1.201 89 G CA 0.607 45.505 45.100 -0.336 0.000 0.710 89 G HN 0.509 nan 8.290 nan 0.000 0.516 90 T N -2.842 111.675 114.554 -0.062 0.000 2.887 90 T HA 0.833 5.180 4.350 -0.003 0.000 0.292 90 T C 1.321 176.032 174.700 0.017 0.000 1.087 90 T CA 0.883 63.010 62.100 0.045 0.000 1.009 90 T CB 1.867 70.737 68.868 0.004 0.000 1.203 90 T HN 2.334 nan 8.240 nan 0.000 0.518 91 G N 1.611 110.438 108.800 0.045 0.000 2.728 91 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.269 91 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.269 91 G C 0.014 174.938 174.900 0.039 0.000 1.334 91 G CA 0.079 45.196 45.100 0.028 0.000 0.974 91 G HN 1.023 nan 8.290 nan 0.000 0.550 92 R N 0.602 121.119 120.500 0.029 0.000 2.449 92 R HA 0.440 4.778 4.340 -0.003 0.000 0.296 92 R C -0.142 176.193 176.300 0.059 0.000 1.047 92 R CA -0.028 56.093 56.100 0.035 0.000 1.018 92 R CB 0.355 30.669 30.300 0.024 0.000 0.962 92 R HN 0.417 nan 8.270 nan 0.000 0.428 93 V N 4.836 124.786 119.914 0.061 0.000 2.439 93 V HA 0.113 4.230 4.120 -0.003 0.000 0.282 93 V C -0.029 176.116 176.094 0.084 0.000 1.039 93 V CA -0.752 61.597 62.300 0.081 0.000 0.913 93 V CB 1.401 33.262 31.823 0.062 0.000 0.983 93 V HN 0.754 nan 8.190 nan 0.000 0.460 94 N N 3.397 122.166 118.700 0.115 0.000 2.462 94 N HA 0.158 4.896 4.740 -0.003 0.000 0.242 94 N C 0.740 176.332 175.510 0.135 0.000 1.010 94 N CA -0.235 52.884 53.050 0.116 0.000 0.939 94 N CB 1.526 40.089 38.487 0.126 0.000 1.127 94 N HN 0.620 nan 8.380 nan 0.000 0.509 95 Q N 3.459 123.323 119.800 0.108 0.000 2.124 95 Q HA -0.066 4.272 4.340 -0.003 0.000 0.202 95 Q C 0.916 176.999 176.000 0.140 0.000 0.977 95 Q CA 1.816 57.687 55.803 0.113 0.000 0.850 95 Q CB 0.125 28.911 28.738 0.081 0.000 0.901 95 Q HN 0.614 nan 8.270 nan 0.000 0.429 96 K N -1.250 119.229 120.400 0.132 0.000 2.211 96 K HA -0.044 4.274 4.320 -0.003 0.000 0.203 96 K C 1.849 178.570 176.600 0.202 0.000 1.050 96 K CA 0.904 57.277 56.287 0.143 0.000 0.945 96 K CB -0.237 32.337 32.500 0.123 0.000 0.732 96 K HN 0.376 nan 8.250 nan 0.000 0.451 97 G N 1.166 110.110 108.800 0.239 0.000 2.394 97 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.214 97 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.214 97 G C 1.330 176.512 174.900 0.471 0.000 1.176 97 G CA 0.236 45.545 45.100 0.347 0.000 0.786 97 G HN 0.018 nan 8.290 nan 0.000 0.533 98 L N 1.474 122.947 121.223 0.417 0.000 2.042 98 L HA -0.057 4.281 4.340 -0.003 0.000 0.210 98 L C 2.397 179.517 176.870 0.417 0.000 1.076 98 L CA 1.532 56.677 54.840 0.509 0.000 0.749 98 L CB -0.835 41.395 42.059 0.285 0.000 0.893 98 L HN 0.149 nan 8.230 nan 0.000 0.432 99 D N -1.296 119.247 120.400 0.239 0.000 2.117 99 D HA -0.247 4.391 4.640 -0.003 0.000 0.197 99 D C 2.104 178.392 176.300 -0.020 0.000 0.987 99 D CA 1.007 55.075 54.000 0.114 0.000 0.829 99 D CB -0.326 40.524 40.800 0.082 0.000 0.961 99 D HN 0.254 nan 8.370 nan 0.000 0.460 100 F N 0.771 120.612 119.950 -0.181 0.000 2.091 100 F HA -0.304 4.221 4.527 -0.004 0.000 0.299 100 F C 1.964 177.393 175.800 -0.618 0.000 1.103 100 F CA 1.539 59.235 58.000 -0.506 0.000 1.228 100 F CB -0.537 38.138 39.000 -0.541 0.000 0.984 100 F HN -0.028 nan 8.300 nan 0.000 0.477 101 Y N -0.143 120.001 120.300 -0.261 0.000 2.365 101 Y HA -0.053 4.494 4.550 -0.005 0.000 0.293 101 Y C 2.415 178.022 175.900 -0.488 0.000 1.119 101 Y CA 0.928 58.761 58.100 -0.446 0.000 1.203 101 Y CB -1.099 37.220 38.460 -0.236 0.000 1.026 101 Y HN 0.057 nan 8.280 nan 0.000 0.549 102 N N 0.596 119.234 118.700 -0.103 0.000 2.061 102 N HA -0.179 4.559 4.740 -0.003 0.000 0.193 102 N C 1.859 177.250 175.510 -0.198 0.000 1.030 102 N CA 1.401 54.427 53.050 -0.040 0.000 0.856 102 N CB -0.283 38.288 38.487 0.141 0.000 1.023 102 N HN 0.375 nan 8.380 nan 0.000 0.424 103 R N 0.427 120.704 120.500 -0.372 0.000 2.081 103 R HA 0.002 4.339 4.340 -0.003 0.000 0.235 103 R C 2.366 178.315 176.300 -0.584 0.000 1.131 103 R CA 0.856 56.658 56.100 -0.496 0.000 0.960 103 R CB -0.341 29.486 30.300 -0.788 0.000 0.856 103 R HN 0.259 nan 8.270 nan 0.000 0.436 104 I N 0.580 120.668 120.570 -0.804 0.000 2.179 104 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 104 I C 2.259 178.202 176.117 -0.290 0.000 1.088 104 I CA 1.405 62.356 61.300 -0.582 0.000 1.357 104 I CB -0.208 37.331 38.000 -0.768 0.000 1.051 104 I HN 0.110 nan 8.210 nan 0.000 0.409 105 I N 0.530 120.952 120.570 -0.247 0.000 2.179 105 I HA -0.317 3.851 4.170 -0.003 0.000 0.242 105 I C 2.112 178.214 176.117 -0.026 0.000 1.088 105 I CA 1.476 62.726 61.300 -0.083 0.000 1.357 105 I CB -0.460 37.491 38.000 -0.081 0.000 1.051 105 I HN 0.227 nan 8.210 nan 0.000 0.409 106 D N 0.300 120.678 120.400 -0.037 0.000 2.097 106 D HA -0.155 4.483 4.640 -0.003 0.000 0.195 106 D C 2.235 178.550 176.300 0.024 0.000 0.989 106 D CA 1.697 55.702 54.000 0.008 0.000 0.827 106 D CB -0.527 40.278 40.800 0.009 0.000 0.966 106 D HN 0.272 nan 8.370 nan 0.000 0.456 107 T N 1.304 115.873 114.554 0.024 0.000 2.684 107 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 107 T C 2.259 176.992 174.700 0.054 0.000 1.036 107 T CA 0.685 62.828 62.100 0.072 0.000 1.148 107 T CB -0.382 68.592 68.868 0.177 0.000 0.863 107 T HN 0.110 nan 8.240 nan 0.000 0.436 108 L N 0.325 121.575 121.223 0.046 0.000 2.012 108 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 108 L C 2.510 179.423 176.870 0.072 0.000 1.073 108 L CA 1.256 56.138 54.840 0.069 0.000 0.748 108 L CB -0.644 41.483 42.059 0.113 0.000 0.891 108 L HN 0.251 nan 8.230 nan 0.000 0.431 109 L N -0.724 120.537 121.223 0.064 0.000 2.056 109 L HA -0.197 4.141 4.340 -0.003 0.000 0.207 109 L C 2.522 179.423 176.870 0.051 0.000 1.078 109 L CA 1.196 56.072 54.840 0.062 0.000 0.749 109 L CB -0.601 41.493 42.059 0.058 0.000 0.901 109 L HN 0.261 nan 8.230 nan 0.000 0.433 110 E N 0.540 120.767 120.200 0.045 0.000 2.130 110 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 110 E C 1.687 178.308 176.600 0.035 0.000 0.998 110 E CA 1.375 57.798 56.400 0.038 0.000 0.806 110 E CB -0.042 29.679 29.700 0.036 0.000 0.738 110 E HN 0.459 nan 8.360 nan 0.000 0.459 111 K N -0.684 119.738 120.400 0.037 0.000 2.417 111 K HA 0.112 4.430 4.320 -0.003 0.000 0.196 111 K C 0.747 177.372 176.600 0.040 0.000 1.023 111 K CA 0.411 56.717 56.287 0.032 0.000 1.122 111 K CB 0.848 33.362 32.500 0.024 0.000 0.850 111 K HN 0.213 nan 8.250 nan 0.000 0.521 112 G N 2.127 110.957 108.800 0.050 0.000 2.198 112 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.260 112 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.260 112 G C -0.014 174.931 174.900 0.075 0.000 1.025 112 G CA -0.016 45.119 45.100 0.058 0.000 0.769 112 G HN 0.272 nan 8.290 nan 0.000 0.507 113 I N 0.926 121.550 120.570 0.089 0.000 2.359 113 I HA 0.335 4.503 4.170 -0.003 0.000 0.294 113 I C 0.599 176.813 176.117 0.162 0.000 0.987 113 I CA -0.602 60.774 61.300 0.126 0.000 1.225 113 I CB 1.733 39.812 38.000 0.132 0.000 1.366 113 I HN -0.010 nan 8.210 nan 0.000 0.466 114 T N 7.684 122.357 114.554 0.198 0.000 2.729 114 T HA 0.252 4.600 4.350 -0.003 0.000 0.296 114 T C -2.416 172.472 174.700 0.312 0.000 0.928 114 T CA -1.120 61.112 62.100 0.221 0.000 1.045 114 T CB 0.440 69.458 68.868 0.250 0.000 0.902 114 T HN 0.302 nan 8.240 nan 0.000 0.500 115 P HA 0.336 nan 4.420 nan 0.000 0.282 115 P C -0.941 176.361 177.300 0.003 0.000 1.262 115 P CA -0.478 62.760 63.100 0.229 0.000 0.773 115 P CB 0.258 32.063 31.700 0.174 0.000 0.879 116 F N 2.633 122.455 119.950 -0.213 0.000 2.375 116 F HA 0.248 4.773 4.527 -0.004 0.000 0.361 116 F C 0.103 175.482 175.800 -0.702 0.000 1.117 116 F CA -0.692 57.055 58.000 -0.421 0.000 1.037 116 F CB 1.405 40.156 39.000 -0.415 0.000 1.192 116 F HN -0.005 nan 8.300 nan 0.000 0.452 117 V N 3.473 122.942 119.914 -0.742 0.000 2.364 117 V HA 0.279 4.397 4.120 -0.003 0.000 0.272 117 V C 0.056 175.893 176.094 -0.428 0.000 1.036 117 V CA -0.614 61.139 62.300 -0.912 0.000 0.880 117 V CB 1.331 32.451 31.823 -1.171 0.000 0.991 117 V HN 0.687 nan 8.190 nan 0.000 0.460 118 T N 6.764 121.119 114.554 -0.331 0.000 2.729 118 T HA 0.381 4.729 4.350 -0.003 0.000 0.296 118 T C 1.416 176.144 174.700 0.047 0.000 0.928 118 T CA -0.129 61.933 62.100 -0.064 0.000 1.045 118 T CB 0.821 69.700 68.868 0.019 0.000 0.902 118 T HN 0.420 nan 8.240 nan 0.000 0.500 119 I N 1.674 122.348 120.570 0.173 0.000 2.252 119 I HA -0.067 4.101 4.170 -0.003 0.000 0.245 119 I C 0.434 176.865 176.117 0.523 0.000 1.102 119 I CA 1.214 62.650 61.300 0.226 0.000 1.385 119 I CB 0.084 38.155 38.000 0.119 0.000 1.064 119 I HN 0.550 nan 8.210 nan 0.000 0.414 120 Y N 0.161 120.720 120.300 0.433 0.000 2.363 120 Y HA 0.341 4.891 4.550 -0.001 0.000 0.325 120 Y C -0.403 175.744 175.900 0.411 0.000 0.984 120 Y CA -1.016 57.417 58.100 0.555 0.000 1.248 120 Y CB 0.521 39.380 38.460 0.665 0.000 1.116 120 Y HN 0.029 nan 8.280 nan 0.000 0.470 121 H N 6.133 125.123 119.070 -0.134 0.000 2.500 121 H HA 0.222 4.774 4.556 -0.007 0.000 0.243 121 H C -0.780 174.343 175.328 -0.342 0.000 1.318 121 H CA -0.104 55.761 56.048 -0.305 0.000 1.077 121 H CB 0.015 29.648 29.762 -0.216 0.000 1.748 121 H HN 0.836 nan 8.280 nan 0.000 0.556 122 W N -0.350 120.414 121.300 -0.894 0.000 0.996 122 W HA -0.221 4.426 4.660 -0.021 0.000 0.232 122 W C -0.248 176.285 176.519 0.022 0.000 0.967 122 W CA 0.649 57.700 57.345 -0.490 0.000 0.369 122 W CB -1.976 27.283 29.460 -0.334 0.000 1.970 122 W HN 0.558 nan 8.180 nan 0.000 1.126 123 D N 1.596 122.173 120.400 0.295 0.000 2.713 123 D HA 0.394 5.032 4.640 -0.003 0.000 0.229 123 D C 0.396 176.979 176.300 0.472 0.000 1.136 123 D CA -0.253 54.010 54.000 0.439 0.000 1.010 123 D CB -0.515 40.532 40.800 0.412 0.000 1.084 123 D HN 0.096 nan 8.370 nan 0.000 0.495 124 L N 0.959 122.532 121.223 0.582 0.000 2.514 124 L HA 0.200 4.538 4.340 -0.003 0.000 0.280 124 L C -2.325 174.549 176.870 0.008 0.000 1.223 124 L CA -1.143 53.912 54.840 0.358 0.000 0.864 124 L CB 0.189 42.423 42.059 0.292 0.000 1.118 124 L HN 0.005 nan 8.230 nan 0.000 0.494 125 P HA -0.056 nan 4.420 nan 0.000 0.263 125 P C 0.142 177.330 177.300 -0.186 0.000 1.195 125 P CA 0.242 63.158 63.100 -0.306 0.000 0.762 125 P CB 0.216 31.541 31.700 -0.624 0.000 0.799 126 F N 5.110 124.960 119.950 -0.167 0.000 2.115 126 F HA -0.309 4.216 4.527 -0.003 0.000 0.300 126 F C 2.109 177.794 175.800 -0.192 0.000 1.092 126 F CA 2.223 60.142 58.000 -0.135 0.000 1.245 126 F CB -0.765 38.193 39.000 -0.070 0.000 0.995 126 F HN 0.368 nan 8.300 nan 0.000 0.481 127 A N 0.054 122.731 122.820 -0.238 0.000 1.978 127 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 127 A C 2.298 179.582 177.584 -0.500 0.000 1.170 127 A CA 1.828 53.657 52.037 -0.346 0.000 0.636 127 A CB -1.019 17.826 19.000 -0.259 0.000 0.810 127 A HN 0.504 nan 8.150 nan 0.000 0.448 128 L N -1.564 119.311 121.223 -0.581 0.000 2.209 128 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 128 L C 2.698 179.289 176.870 -0.466 0.000 1.094 128 L CA 1.171 55.579 54.840 -0.719 0.000 0.790 128 L CB -0.387 41.158 42.059 -0.858 0.000 0.932 128 L HN 0.419 nan 8.230 nan 0.000 0.447 129 Q N 1.015 120.559 119.800 -0.427 0.000 2.124 129 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 129 Q C 2.117 177.895 176.000 -0.371 0.000 0.977 129 Q CA 1.641 57.245 55.803 -0.333 0.000 0.850 129 Q CB -0.323 28.230 28.738 -0.308 0.000 0.901 129 Q HN 0.467 nan 8.270 nan 0.000 0.429 130 L N -0.179 120.719 121.223 -0.541 0.000 2.265 130 L HA -0.135 4.203 4.340 -0.003 0.000 0.215 130 L C 1.498 178.228 176.870 -0.232 0.000 1.117 130 L CA 1.211 55.804 54.840 -0.412 0.000 0.782 130 L CB -0.215 41.575 42.059 -0.448 0.000 0.914 130 L HN 0.092 nan 8.230 nan 0.000 0.441 131 K N -0.262 120.007 120.400 -0.219 0.000 2.446 131 K HA 0.252 4.570 4.320 -0.003 0.000 0.203 131 K C 1.048 177.697 176.600 0.081 0.000 1.027 131 K CA 0.495 56.743 56.287 -0.065 0.000 1.166 131 K CB 0.666 33.111 32.500 -0.093 0.000 0.869 131 K HN 0.307 nan 8.250 nan 0.000 0.504 132 G N 0.438 109.241 108.800 0.005 0.000 2.213 132 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.226 132 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.226 132 G C 0.697 175.626 174.900 0.048 0.000 0.992 132 G CA -0.105 45.019 45.100 0.040 0.000 0.632 132 G HN 0.587 nan 8.290 nan 0.000 0.511 133 G N -0.171 108.653 108.800 0.040 0.000 2.652 133 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.318 133 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.318 133 G C 0.955 175.763 174.900 -0.154 0.000 1.295 133 G CA 1.241 46.295 45.100 -0.077 0.000 0.999 133 G HN 1.104 nan 8.290 nan 0.000 0.548 134 W N 1.204 122.528 121.300 0.041 0.000 2.538 134 W HA 0.272 4.929 4.660 -0.006 0.000 0.254 134 W C 2.908 179.333 176.519 -0.156 0.000 1.249 134 W CA 1.152 58.437 57.345 -0.100 0.000 1.253 134 W CB -0.266 29.082 29.460 -0.186 0.000 1.130 134 W HN 0.715 nan 8.180 nan 0.000 0.618 135 A N -0.077 122.762 122.820 0.032 0.000 2.066 135 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 135 A C 1.153 178.733 177.584 -0.007 0.000 1.157 135 A CA 0.744 52.781 52.037 -0.000 0.000 0.670 135 A CB -0.442 18.569 19.000 0.018 0.000 0.804 135 A HN 0.112 nan 8.150 nan 0.000 0.453 136 N N 0.002 118.672 118.700 -0.050 0.000 2.419 136 N HA 0.177 4.915 4.740 -0.003 0.000 0.264 136 N C 0.772 176.140 175.510 -0.238 0.000 1.031 136 N CA -0.251 52.725 53.050 -0.122 0.000 0.951 136 N CB 0.711 39.130 38.487 -0.115 0.000 1.101 136 N HN 0.263 nan 8.380 nan 0.000 0.488 137 R N 2.169 122.576 120.500 -0.156 0.000 2.159 137 R HA -0.127 4.211 4.340 -0.003 0.000 0.237 137 R C 0.836 176.952 176.300 -0.308 0.000 1.131 137 R CA 1.404 57.418 56.100 -0.144 0.000 0.982 137 R CB 0.169 30.435 30.300 -0.058 0.000 0.868 137 R HN 0.696 nan 8.270 nan 0.000 0.453 138 E N 0.369 120.274 120.200 -0.492 0.000 2.401 138 E HA -0.174 4.174 4.350 -0.003 0.000 0.199 138 E C 1.733 177.475 176.600 -1.430 0.000 1.023 138 E CA 0.459 56.397 56.400 -0.769 0.000 0.859 138 E CB -0.117 29.182 29.700 -0.668 0.000 0.780 138 E HN 0.377 nan 8.360 nan 0.000 0.523 139 I N 0.725 120.487 120.570 -1.347 0.000 2.567 139 I HA -0.266 3.902 4.170 -0.003 0.000 0.257 139 I C 2.186 178.143 176.117 -0.267 0.000 1.184 139 I CA 0.614 61.362 61.300 -0.920 0.000 1.451 139 I CB 0.035 37.676 38.000 -0.599 0.000 1.089 139 I HN 0.067 nan 8.210 nan 0.000 0.441 140 A N 0.298 122.994 122.820 -0.207 0.000 1.902 140 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 140 A C 1.983 179.585 177.584 0.031 0.000 1.181 140 A CA 2.087 54.126 52.037 0.003 0.000 0.623 140 A CB -0.629 18.359 19.000 -0.020 0.000 0.818 140 A HN 0.464 nan 8.150 nan 0.000 0.443 141 D N -0.884 119.458 120.400 -0.096 0.000 2.097 141 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 141 D C 1.830 178.241 176.300 0.185 0.000 0.984 141 D CA 1.155 55.158 54.000 0.004 0.000 0.826 141 D CB -0.361 40.417 40.800 -0.037 0.000 0.973 141 D HN 0.684 nan 8.370 nan 0.000 0.460 142 W N 0.840 122.234 121.300 0.156 0.000 2.358 142 W HA -0.121 4.536 4.660 -0.005 0.000 0.303 142 W C 2.280 179.006 176.519 0.344 0.000 1.208 142 W CA -0.082 57.416 57.345 0.255 0.000 1.274 142 W CB -1.626 27.995 29.460 0.268 0.000 1.138 142 W HN -0.043 nan 8.180 nan 0.000 0.515 143 F N 1.205 121.366 119.950 0.351 0.000 2.146 143 F HA -0.033 4.492 4.527 -0.004 0.000 0.298 143 F C 2.382 178.165 175.800 -0.027 0.000 1.096 143 F CA 1.968 60.026 58.000 0.098 0.000 1.275 143 F CB -0.811 38.274 39.000 0.141 0.000 1.008 143 F HN -0.155 nan 8.300 nan 0.000 0.480 144 A N -0.082 122.746 122.820 0.014 0.000 1.902 144 A HA -0.255 4.062 4.320 -0.003 0.000 0.217 144 A C 2.246 179.730 177.584 -0.167 0.000 1.181 144 A CA 1.848 53.821 52.037 -0.107 0.000 0.623 144 A CB -1.050 17.955 19.000 0.008 0.000 0.818 144 A HN 0.566 nan 8.150 nan 0.000 0.443 145 E N -1.498 118.681 120.200 -0.035 0.000 2.051 145 E HA -0.262 4.086 4.350 -0.003 0.000 0.192 145 E C 1.921 178.457 176.600 -0.108 0.000 0.991 145 E CA 1.619 58.006 56.400 -0.021 0.000 0.799 145 E CB -0.426 29.339 29.700 0.107 0.000 0.748 145 E HN 0.670 nan 8.360 nan 0.000 0.449 146 Y N 1.568 121.686 120.300 -0.304 0.000 2.097 146 Y HA -0.194 4.354 4.550 -0.003 0.000 0.282 146 Y C 2.426 177.910 175.900 -0.695 0.000 1.152 146 Y CA 1.958 59.748 58.100 -0.517 0.000 1.136 146 Y CB -0.802 37.046 38.460 -1.021 0.000 0.975 146 Y HN 0.006 nan 8.280 nan 0.000 0.498 147 S N 0.710 115.702 115.700 -1.181 0.000 2.365 147 S HA -0.271 4.196 4.470 -0.003 0.000 0.225 147 S C 2.135 175.830 174.600 -1.509 0.000 1.039 147 S CA 1.649 58.927 58.200 -1.536 0.000 1.033 147 S CB -0.493 61.942 63.200 -1.275 0.000 0.887 147 S HN 0.531 nan 8.310 nan 0.000 0.447 148 R N 0.799 120.837 120.500 -0.771 0.000 2.081 148 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 148 R C 2.089 178.167 176.300 -0.371 0.000 1.131 148 R CA 1.412 57.269 56.100 -0.406 0.000 0.960 148 R CB -0.450 29.739 30.300 -0.185 0.000 0.856 148 R HN 0.277 nan 8.270 nan 0.000 0.436 149 V N 1.599 121.296 119.914 -0.361 0.000 2.287 149 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 149 V C 2.454 178.331 176.094 -0.362 0.000 1.053 149 V CA 1.797 63.938 62.300 -0.265 0.000 1.027 149 V CB -0.421 31.318 31.823 -0.140 0.000 0.646 149 V HN 0.360 nan 8.190 nan 0.000 0.447 150 L N -1.191 119.723 121.223 -0.515 0.000 2.012 150 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 150 L C 2.542 179.283 176.870 -0.216 0.000 1.073 150 L CA 1.768 56.380 54.840 -0.381 0.000 0.748 150 L CB -0.776 41.020 42.059 -0.438 0.000 0.891 150 L HN 0.276 nan 8.230 nan 0.000 0.431 151 F N 0.283 120.004 119.950 -0.382 0.000 2.102 151 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 151 F C 2.734 178.422 175.800 -0.187 0.000 1.105 151 F CA 0.785 58.558 58.000 -0.378 0.000 1.239 151 F CB -0.975 37.760 39.000 -0.442 0.000 0.991 151 F HN 0.075 nan 8.300 nan 0.000 0.474 152 E N 0.169 120.346 120.200 -0.038 0.000 2.110 152 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 152 E C 1.891 178.438 176.600 -0.088 0.000 0.988 152 E CA 0.925 57.288 56.400 -0.061 0.000 0.804 152 E CB -0.431 29.215 29.700 -0.089 0.000 0.745 152 E HN 0.503 nan 8.360 nan 0.000 0.458 153 N N -0.713 117.851 118.700 -0.228 0.000 2.368 153 N HA -0.025 4.713 4.740 -0.003 0.000 0.176 153 N C 1.067 176.450 175.510 -0.213 0.000 1.021 153 N CA 0.700 53.526 53.050 -0.373 0.000 0.888 153 N CB 0.159 38.163 38.487 -0.805 0.000 0.995 153 N HN 0.115 nan 8.380 nan 0.000 0.437 154 F N -0.680 119.417 119.950 0.245 0.000 2.746 154 F HA 0.375 4.900 4.527 -0.003 0.000 0.313 154 F C 2.151 178.183 175.800 0.386 0.000 1.095 154 F CA -0.549 57.633 58.000 0.304 0.000 1.224 154 F CB -0.506 38.709 39.000 0.359 0.000 1.060 154 F HN -0.123 nan 8.300 nan 0.000 0.584 155 G N 0.623 109.746 108.800 0.538 0.000 2.598 155 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.215 155 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.215 155 G C 1.347 176.412 174.900 0.275 0.000 1.131 155 G CA 1.012 46.406 45.100 0.490 0.000 0.785 155 G HN 0.395 nan 8.290 nan 0.000 0.539 156 D N 0.582 121.107 120.400 0.209 0.000 2.219 156 D HA -0.068 4.569 4.640 -0.003 0.000 0.205 156 D C 2.182 178.570 176.300 0.147 0.000 0.970 156 D CA 0.669 54.752 54.000 0.138 0.000 0.851 156 D CB -0.157 40.708 40.800 0.108 0.000 0.943 156 D HN 0.359 nan 8.370 nan 0.000 0.488 157 R N -0.183 120.433 120.500 0.193 0.000 2.167 157 R HA 0.243 4.581 4.340 -0.003 0.000 0.195 157 R C 0.335 176.707 176.300 0.121 0.000 1.027 157 R CA -0.059 56.129 56.100 0.145 0.000 1.114 157 R CB 0.734 31.117 30.300 0.139 0.000 1.075 157 R HN -0.060 nan 8.270 nan 0.000 0.538 158 V N 3.202 123.208 119.914 0.153 0.000 2.455 158 V HA 0.081 4.199 4.120 -0.003 0.000 0.273 158 V C 0.584 176.758 176.094 0.133 0.000 1.045 158 V CA 0.359 62.643 62.300 -0.027 0.000 0.976 158 V CB 1.393 33.008 31.823 -0.348 0.000 0.993 158 V HN 0.205 nan 8.190 nan 0.000 0.475 159 K N 2.716 123.111 120.400 -0.008 0.000 2.374 159 K HA 0.294 4.612 4.320 -0.003 0.000 0.202 159 K C -0.045 176.585 176.600 0.049 0.000 1.040 159 K CA 0.024 56.397 56.287 0.144 0.000 1.085 159 K CB 0.491 33.042 32.500 0.085 0.000 0.873 159 K HN 0.540 nan 8.250 nan 0.000 0.539 160 N N 0.297 118.772 118.700 -0.375 0.000 2.448 160 N HA 0.229 4.967 4.740 -0.003 0.000 0.279 160 N C -1.300 173.822 175.510 -0.647 0.000 1.025 160 N CA -0.309 52.373 53.050 -0.613 0.000 0.898 160 N CB 1.178 38.724 38.487 -1.568 0.000 1.303 160 N HN -0.080 nan 8.380 nan 0.000 0.495 161 W N 1.988 123.168 121.300 -0.201 0.000 2.915 161 W HA 0.606 5.264 4.660 -0.004 0.000 0.337 161 W C -0.287 176.175 176.519 -0.095 0.000 1.102 161 W CA -0.515 56.725 57.345 -0.176 0.000 1.224 161 W CB 1.543 30.817 29.460 -0.310 0.000 1.416 161 W HN 0.192 nan 8.180 nan 0.000 0.503 162 I N 2.331 122.993 120.570 0.153 0.000 2.447 162 I HA 0.171 4.339 4.170 -0.003 0.000 0.287 162 I C 1.188 177.367 176.117 0.102 0.000 1.023 162 I CA -0.433 60.896 61.300 0.048 0.000 1.083 162 I CB 2.307 40.331 38.000 0.039 0.000 1.245 162 I HN 0.641 nan 8.210 nan 0.000 0.434 163 T N 4.537 119.151 114.554 0.100 0.000 2.639 163 T HA 0.105 4.453 4.350 -0.003 0.000 0.261 163 T C 0.580 175.468 174.700 0.313 0.000 1.053 163 T CA 0.825 63.097 62.100 0.288 0.000 1.158 163 T CB -0.069 69.041 68.868 0.402 0.000 0.863 163 T HN 0.334 nan 8.240 nan 0.000 0.413 164 L N 1.570 122.842 121.223 0.081 0.000 2.365 164 L HA 0.545 4.883 4.340 -0.003 0.000 0.273 164 L C -0.721 176.073 176.870 -0.125 0.000 1.000 164 L CA -1.090 53.760 54.840 0.016 0.000 0.819 164 L CB 1.782 43.729 42.059 -0.187 0.000 1.284 164 L HN 0.132 nan 8.230 nan 0.000 0.418 165 N N 1.952 120.603 118.700 -0.081 0.000 2.419 165 N HA 0.135 4.872 4.740 -0.003 0.000 0.264 165 N C -0.624 174.851 175.510 -0.059 0.000 1.031 165 N CA -0.083 52.826 53.050 -0.236 0.000 0.951 165 N CB 0.455 38.509 38.487 -0.721 0.000 1.101 165 N HN 0.587 nan 8.380 nan 0.000 0.488 166 E N 1.891 122.022 120.200 -0.114 0.000 2.222 166 E HA -0.177 4.171 4.350 -0.003 0.000 0.189 166 E C -1.746 174.818 176.600 -0.060 0.000 1.415 166 E CA 0.021 56.431 56.400 0.017 0.000 0.689 166 E CB -0.538 29.283 29.700 0.201 0.000 1.107 166 E HN 0.673 nan 8.360 nan 0.000 0.350 167 P HA -0.205 nan 4.420 nan 0.000 0.222 167 P C 1.212 178.416 177.300 -0.160 0.000 1.147 167 P CA 1.086 63.937 63.100 -0.415 0.000 0.790 167 P CB -0.042 31.179 31.700 -0.798 0.000 0.780 168 W N 1.118 122.346 121.300 -0.119 0.000 2.355 168 W HA -0.202 4.452 4.660 -0.010 0.000 0.309 168 W C 2.003 178.379 176.519 -0.240 0.000 1.206 168 W CA 1.429 58.752 57.345 -0.037 0.000 1.284 168 W CB -0.900 28.538 29.460 -0.038 0.000 1.145 168 W HN -0.308 nan 8.180 nan 0.000 0.502 169 V N 0.371 120.297 119.914 0.021 0.000 2.287 169 V HA -0.361 3.757 4.120 -0.003 0.000 0.248 169 V C 2.143 177.853 176.094 -0.641 0.000 1.053 169 V CA 1.949 64.057 62.300 -0.320 0.000 1.027 169 V CB -1.544 30.165 31.823 -0.190 0.000 0.646 169 V HN 0.179 nan 8.190 nan 0.000 0.447 170 V N 0.252 119.793 119.914 -0.622 0.000 2.252 170 V HA -0.326 3.792 4.120 -0.003 0.000 0.249 170 V C 2.678 178.548 176.094 -0.372 0.000 1.056 170 V CA 2.459 64.405 62.300 -0.591 0.000 1.022 170 V CB -1.163 30.354 31.823 -0.511 0.000 0.641 170 V HN 0.583 nan 8.190 nan 0.000 0.445 171 A N -0.284 122.283 122.820 -0.421 0.000 1.840 171 A HA -0.083 4.235 4.320 -0.003 0.000 0.214 171 A C 2.092 179.383 177.584 -0.487 0.000 1.198 171 A CA 1.722 53.528 52.037 -0.386 0.000 0.608 171 A CB -0.399 18.337 19.000 -0.440 0.000 0.839 171 A HN 0.403 nan 8.150 nan 0.000 0.443 172 I N -0.202 119.831 120.570 -0.894 0.000 2.339 172 I HA -0.076 4.092 4.170 -0.003 0.000 0.245 172 I C 2.433 177.903 176.117 -1.077 0.000 1.096 172 I CA 0.971 61.584 61.300 -1.145 0.000 1.408 172 I CB -1.341 35.552 38.000 -1.844 0.000 1.092 172 I HN 0.109 nan 8.210 nan 0.000 0.423 173 V N 1.338 120.667 119.914 -0.975 0.000 2.548 173 V HA -0.074 4.044 4.120 -0.003 0.000 0.249 173 V C 2.546 178.350 176.094 -0.484 0.000 1.055 173 V CA 1.810 63.723 62.300 -0.645 0.000 1.065 173 V CB -1.264 30.156 31.823 -0.672 0.000 0.681 173 V HN 0.497 nan 8.190 nan 0.000 0.462 174 G N -1.214 107.289 108.800 -0.496 0.000 2.453 174 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.215 174 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.215 174 G C 1.167 175.704 174.900 -0.603 0.000 1.147 174 G CA 0.508 45.287 45.100 -0.536 0.000 0.802 174 G HN 0.657 nan 8.290 nan 0.000 0.535 175 H N -2.010 116.868 119.070 -0.319 0.000 3.241 175 H HA 0.349 4.906 4.556 0.001 0.000 0.260 175 H C 1.521 176.718 175.328 -0.219 0.000 1.084 175 H CA -0.237 55.676 56.048 -0.226 0.000 1.203 175 H CB 0.857 30.502 29.762 -0.196 0.000 1.524 175 H HN 0.242 nan 8.280 nan 0.000 0.521 176 L N -0.944 120.150 121.223 -0.216 0.000 2.519 176 L HA 0.133 4.471 4.340 -0.003 0.000 0.194 176 L C 1.006 177.866 176.870 -0.018 0.000 1.072 176 L CA 1.176 55.906 54.840 -0.184 0.000 0.845 176 L CB -0.334 41.516 42.059 -0.348 0.000 1.138 176 L HN 0.043 nan 8.230 nan 0.000 0.487 177 Y N 0.908 121.131 120.300 -0.128 0.000 2.395 177 Y HA 0.372 4.918 4.550 -0.007 0.000 0.293 177 Y C 2.039 177.901 175.900 -0.064 0.000 1.123 177 Y CA 0.088 58.137 58.100 -0.084 0.000 1.227 177 Y CB -1.000 37.397 38.460 -0.106 0.000 1.012 177 Y HN 0.323 nan 8.280 nan 0.000 0.552 178 G N 0.130 108.948 108.800 0.030 0.000 2.168 178 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.257 178 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.257 178 G C 1.167 176.124 174.900 0.095 0.000 0.997 178 G CA 0.774 45.883 45.100 0.015 0.000 0.708 178 G HN 0.581 nan 8.290 nan 0.000 0.520 179 V N -1.939 118.026 119.914 0.085 0.000 3.506 179 V HA 0.396 4.514 4.120 -0.003 0.000 0.263 179 V C 0.949 177.242 176.094 0.331 0.000 1.203 179 V CA 1.152 63.590 62.300 0.229 0.000 1.133 179 V CB -0.261 31.674 31.823 0.187 0.000 0.802 179 V HN 0.573 nan 8.190 nan 0.000 0.459 180 H N 0.197 119.123 119.070 -0.240 0.000 2.616 180 H HA 0.742 5.288 4.556 -0.017 0.000 0.353 180 H C 0.426 174.865 175.328 -1.482 0.000 1.170 180 H CA -0.801 54.888 56.048 -0.598 0.000 1.212 180 H CB 1.883 31.455 29.762 -0.316 0.000 1.653 180 H HN 0.459 nan 8.280 nan 0.000 0.537 181 A N 2.454 123.951 122.820 -2.205 0.000 2.561 181 A HA -0.001 4.317 4.320 -0.003 0.000 0.234 181 A C -1.606 175.465 177.584 -0.855 0.000 1.055 181 A CA -0.762 50.247 52.037 -1.712 0.000 0.756 181 A CB -0.165 17.828 19.000 -1.677 0.000 0.986 181 A HN 0.599 nan 8.150 nan 0.000 0.505 182 P HA 0.122 nan 4.420 nan 0.000 0.253 182 P C 0.717 177.841 177.300 -0.293 0.000 1.260 182 P CA 0.916 63.764 63.100 -0.420 0.000 0.800 182 P CB -0.058 31.503 31.700 -0.232 0.000 1.162 183 G N 0.224 108.766 108.800 -0.430 0.000 2.225 183 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.264 183 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.264 183 G C -0.077 174.802 174.900 -0.035 0.000 1.060 183 G CA -0.123 44.940 45.100 -0.062 0.000 0.833 183 G HN 0.267 nan 8.290 nan 0.000 0.498 184 M N -0.832 118.687 119.600 -0.136 0.000 2.528 184 M HA 0.602 5.080 4.480 -0.003 0.000 0.318 184 M C 0.858 177.142 176.300 -0.026 0.000 1.195 184 M CA -0.526 54.744 55.300 -0.049 0.000 1.000 184 M CB 1.522 34.110 32.600 -0.019 0.000 1.615 184 M HN 0.115 nan 8.290 nan 0.000 0.469 185 R N 1.540 122.046 120.500 0.010 0.000 2.547 185 R HA 0.289 4.627 4.340 -0.003 0.000 0.280 185 R C -1.537 174.777 176.300 0.023 0.000 1.630 185 R CA -0.407 55.705 56.100 0.021 0.000 1.470 185 R CB 0.613 30.939 30.300 0.042 0.000 1.178 185 R HN 0.532 nan 8.270 nan 0.000 0.591 186 D N 2.610 123.019 120.400 0.015 0.000 2.763 186 D HA 0.100 4.738 4.640 -0.003 0.000 0.235 186 D C 0.277 176.577 176.300 -0.001 0.000 1.334 186 D CA -0.492 53.526 54.000 0.031 0.000 0.950 186 D CB 1.665 42.495 40.800 0.050 0.000 1.433 186 D HN 0.334 nan 8.370 nan 0.000 0.580 187 I N 3.625 124.162 120.570 -0.056 0.000 2.493 187 I HA -0.205 3.963 4.170 -0.003 0.000 0.254 187 I C 1.014 177.000 176.117 -0.218 0.000 1.160 187 I CA 0.959 62.111 61.300 -0.247 0.000 1.445 187 I CB 0.152 37.801 38.000 -0.585 0.000 1.086 187 I HN 0.408 nan 8.210 nan 0.000 0.433 188 Y N -0.405 119.794 120.300 -0.168 0.000 2.220 188 Y HA -0.164 4.383 4.550 -0.004 0.000 0.291 188 Y C 2.428 178.329 175.900 0.001 0.000 1.129 188 Y CA 1.371 59.459 58.100 -0.019 0.000 1.161 188 Y CB -0.825 37.639 38.460 0.006 0.000 0.997 188 Y HN -0.061 nan 8.280 nan 0.000 0.522 189 V N -0.131 119.862 119.914 0.131 0.000 2.295 189 V HA -0.343 3.775 4.120 -0.003 0.000 0.246 189 V C 2.540 178.586 176.094 -0.080 0.000 1.049 189 V CA 1.746 64.066 62.300 0.034 0.000 1.024 189 V CB -1.407 30.444 31.823 0.046 0.000 0.648 189 V HN 0.457 nan 8.190 nan 0.000 0.447 190 A N -0.432 122.317 122.820 -0.118 0.000 1.917 190 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 190 A C 2.027 179.373 177.584 -0.395 0.000 1.182 190 A CA 2.140 53.994 52.037 -0.304 0.000 0.633 190 A CB -0.753 18.016 19.000 -0.384 0.000 0.819 190 A HN 0.496 nan 8.150 nan 0.000 0.448 191 F N -0.520 119.329 119.950 -0.167 0.000 2.367 191 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 191 F C 2.502 178.238 175.800 -0.107 0.000 1.094 191 F CA 1.180 59.085 58.000 -0.159 0.000 1.409 191 F CB -0.167 38.721 39.000 -0.187 0.000 1.064 191 F HN 0.094 nan 8.300 nan 0.000 0.528 192 R N -0.031 120.515 120.500 0.078 0.000 2.115 192 R HA -0.090 4.248 4.340 -0.003 0.000 0.230 192 R C 2.421 178.751 176.300 0.050 0.000 1.111 192 R CA 1.035 57.184 56.100 0.082 0.000 0.976 192 R CB -0.644 29.698 30.300 0.070 0.000 0.870 192 R HN 0.262 nan 8.270 nan 0.000 0.445 193 A N 0.844 123.609 122.820 -0.092 0.000 1.877 193 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 193 A C 2.341 179.868 177.584 -0.094 0.000 1.186 193 A CA 1.416 53.363 52.037 -0.150 0.000 0.620 193 A CB -0.692 18.010 19.000 -0.496 0.000 0.822 193 A HN 0.097 nan 8.150 nan 0.000 0.443 194 V N -0.234 119.611 119.914 -0.114 0.000 2.250 194 V HA -0.377 3.741 4.120 -0.003 0.000 0.253 194 V C 2.519 178.723 176.094 0.182 0.000 1.065 194 V CA 2.835 65.146 62.300 0.019 0.000 1.039 194 V CB -1.044 30.719 31.823 -0.100 0.000 0.647 194 V HN 0.847 nan 8.190 nan 0.000 0.446 195 H N 0.441 119.575 119.070 0.107 0.000 2.326 195 H HA -0.080 4.474 4.556 -0.004 0.000 0.301 195 H C 2.235 177.658 175.328 0.158 0.000 1.081 195 H CA 1.942 58.112 56.048 0.202 0.000 1.334 195 H CB -0.145 29.725 29.762 0.181 0.000 1.385 195 H HN 0.361 nan 8.280 nan 0.000 0.504 196 N N 0.216 118.997 118.700 0.135 0.000 2.223 196 N HA -0.125 4.613 4.740 -0.003 0.000 0.185 196 N C 2.075 177.656 175.510 0.117 0.000 1.016 196 N CA 0.967 54.080 53.050 0.105 0.000 0.863 196 N CB -0.291 38.298 38.487 0.170 0.000 0.983 196 N HN 0.370 nan 8.380 nan 0.000 0.429 197 L N 0.582 121.819 121.223 0.022 0.000 2.017 197 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 197 L C 2.271 179.110 176.870 -0.052 0.000 1.073 197 L CA 0.800 55.508 54.840 -0.220 0.000 0.745 197 L CB -0.388 41.438 42.059 -0.388 0.000 0.894 197 L HN 0.128 nan 8.230 nan 0.000 0.432 198 L N -0.694 120.573 121.223 0.074 0.000 2.012 198 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 198 L C 2.854 179.764 176.870 0.067 0.000 1.073 198 L CA 1.498 56.403 54.840 0.109 0.000 0.748 198 L CB -0.432 41.677 42.059 0.085 0.000 0.891 198 L HN 0.217 nan 8.230 nan 0.000 0.431 199 R N -0.442 120.039 120.500 -0.031 0.000 2.081 199 R HA -0.123 4.215 4.340 -0.003 0.000 0.235 199 R C 2.379 178.714 176.300 0.057 0.000 1.131 199 R CA 1.268 57.353 56.100 -0.025 0.000 0.960 199 R CB -0.492 29.762 30.300 -0.075 0.000 0.856 199 R HN 0.366 nan 8.270 nan 0.000 0.436 200 A N 0.678 123.559 122.820 0.101 0.000 1.898 200 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 200 A C 1.975 179.727 177.584 0.279 0.000 1.181 200 A CA 1.759 53.917 52.037 0.203 0.000 0.620 200 A CB -0.751 18.358 19.000 0.180 0.000 0.819 200 A HN 0.497 nan 8.150 nan 0.000 0.442 201 H N 0.254 119.354 119.070 0.050 0.000 2.319 201 H HA -0.065 4.489 4.556 -0.003 0.000 0.297 201 H C 2.025 177.416 175.328 0.105 0.000 1.097 201 H CA 2.438 58.543 56.048 0.095 0.000 1.285 201 H CB -0.338 29.410 29.762 -0.024 0.000 1.368 201 H HN 0.359 nan 8.280 nan 0.000 0.495 202 A N 1.043 123.787 122.820 -0.126 0.000 1.930 202 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 202 A C 2.425 179.942 177.584 -0.112 0.000 1.175 202 A CA 1.273 53.188 52.037 -0.203 0.000 0.627 202 A CB -0.365 18.611 19.000 -0.039 0.000 0.815 202 A HN 0.356 nan 8.150 nan 0.000 0.443 203 R N -0.277 120.219 120.500 -0.006 0.000 2.081 203 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 203 R C 2.428 178.738 176.300 0.016 0.000 1.131 203 R CA 1.450 57.562 56.100 0.020 0.000 0.960 203 R CB -1.077 29.264 30.300 0.069 0.000 0.856 203 R HN 0.531 nan 8.270 nan 0.000 0.436 204 A N 0.553 123.403 122.820 0.050 0.000 1.877 204 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 204 A C 2.477 180.081 177.584 0.034 0.000 1.186 204 A CA 1.576 53.632 52.037 0.033 0.000 0.620 204 A CB -0.613 18.416 19.000 0.050 0.000 0.822 204 A HN 0.102 nan 8.150 nan 0.000 0.443 205 V N 0.362 120.196 119.914 -0.133 0.000 2.287 205 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 205 V C 2.528 178.595 176.094 -0.045 0.000 1.053 205 V CA 2.501 64.706 62.300 -0.158 0.000 1.027 205 V CB -0.767 30.882 31.823 -0.290 0.000 0.646 205 V HN 0.680 nan 8.190 nan 0.000 0.447 206 K N -0.281 120.086 120.400 -0.055 0.000 2.032 206 K HA -0.202 4.115 4.320 -0.003 0.000 0.209 206 K C 2.184 178.770 176.600 -0.023 0.000 1.048 206 K CA 1.915 58.181 56.287 -0.036 0.000 0.927 206 K CB -0.388 32.092 32.500 -0.034 0.000 0.712 206 K HN 0.304 nan 8.250 nan 0.000 0.441 207 V N 0.709 120.630 119.914 0.012 0.000 2.515 207 V HA -0.177 3.941 4.120 -0.003 0.000 0.250 207 V C 1.846 177.933 176.094 -0.013 0.000 1.058 207 V CA 1.539 63.855 62.300 0.026 0.000 1.064 207 V CB -0.527 31.335 31.823 0.064 0.000 0.675 207 V HN 0.410 nan 8.190 nan 0.000 0.461 208 F N 1.766 121.548 119.950 -0.280 0.000 2.120 208 F HA -0.184 4.341 4.527 -0.002 0.000 0.300 208 F C 2.450 177.964 175.800 -0.478 0.000 1.095 208 F CA 1.910 59.433 58.000 -0.795 0.000 1.249 208 F CB -0.330 38.099 39.000 -0.952 0.000 0.995 208 F HN 0.126 nan 8.300 nan 0.000 0.480 209 R N 0.831 121.173 120.500 -0.263 0.000 2.152 209 R HA -0.131 4.207 4.340 -0.003 0.000 0.232 209 R C 1.805 177.957 176.300 -0.246 0.000 1.117 209 R CA 1.508 57.454 56.100 -0.257 0.000 0.981 209 R CB -1.085 29.149 30.300 -0.110 0.000 0.870 209 R HN 0.527 nan 8.270 nan 0.000 0.451 210 E N -0.618 119.460 120.200 -0.204 0.000 2.385 210 E HA 0.014 4.362 4.350 -0.003 0.000 0.194 210 E C 0.772 177.257 176.600 -0.192 0.000 1.013 210 E CA 0.891 57.196 56.400 -0.158 0.000 0.866 210 E CB 0.346 29.987 29.700 -0.098 0.000 0.832 210 E HN 0.241 nan 8.360 nan 0.000 0.500 211 T N -0.377 114.001 114.554 -0.293 0.000 2.987 211 T HA 0.117 4.465 4.350 -0.003 0.000 0.248 211 T C 0.501 174.983 174.700 -0.364 0.000 0.997 211 T CA 0.032 61.976 62.100 -0.259 0.000 1.013 211 T CB 0.931 69.707 68.868 -0.154 0.000 1.077 211 T HN -0.140 nan 8.240 nan 0.000 0.483 212 V N 2.877 122.398 119.914 -0.655 0.000 2.383 212 V HA 0.314 4.432 4.120 -0.003 0.000 0.264 212 V C 0.584 176.286 176.094 -0.653 0.000 1.001 212 V CA -0.812 61.079 62.300 -0.682 0.000 0.828 212 V CB 1.112 32.334 31.823 -1.001 0.000 1.069 212 V HN 0.244 nan 8.190 nan 0.000 0.451 213 K N 1.408 121.591 120.400 -0.362 0.000 2.442 213 K HA -0.094 4.224 4.320 -0.003 0.000 0.198 213 K C 0.949 177.441 176.600 -0.180 0.000 1.042 213 K CA 1.413 57.544 56.287 -0.259 0.000 0.958 213 K CB 0.182 32.584 32.500 -0.164 0.000 0.766 213 K HN 0.804 nan 8.250 nan 0.000 0.474 214 D N -0.735 119.574 120.400 -0.152 0.000 2.395 214 D HA 0.054 4.692 4.640 -0.003 0.000 0.213 214 D C 0.712 177.015 176.300 0.004 0.000 1.110 214 D CA -0.257 53.710 54.000 -0.054 0.000 0.835 214 D CB 0.092 40.880 40.800 -0.020 0.000 0.965 214 D HN 0.016 nan 8.370 nan 0.000 0.505 215 G N -0.212 108.575 108.800 -0.021 0.000 2.535 215 G HA2 0.544 4.502 3.960 -0.003 0.000 0.303 215 G HA3 0.544 4.502 3.960 -0.003 0.000 0.303 215 G C -0.581 174.563 174.900 0.407 0.000 1.237 215 G CA -0.800 44.453 45.100 0.255 0.000 0.986 215 G HN -0.012 nan 8.290 nan 0.000 0.494 216 K N -0.640 120.033 120.400 0.456 0.000 2.316 216 K HA 0.590 4.907 4.320 -0.003 0.000 0.251 216 K C -1.344 175.399 176.600 0.237 0.000 0.934 216 K CA -0.559 55.956 56.287 0.381 0.000 0.802 216 K CB 2.732 35.437 32.500 0.340 0.000 1.171 216 K HN 0.364 nan 8.250 nan 0.000 0.426 217 I N 0.922 121.479 120.570 -0.023 0.000 2.647 217 I HA 0.608 4.776 4.170 -0.003 0.000 0.295 217 I C -0.544 175.229 176.117 -0.573 0.000 1.078 217 I CA -0.172 60.888 61.300 -0.401 0.000 1.048 217 I CB 1.919 39.302 38.000 -1.029 0.000 1.239 217 I HN 0.775 nan 8.210 nan 0.000 0.421 218 G N 6.211 114.440 108.800 -0.951 0.000 2.947 218 G HA2 0.672 4.630 3.960 -0.003 0.000 0.293 218 G HA3 0.672 4.630 3.960 -0.003 0.000 0.293 218 G C -1.890 172.652 174.900 -0.596 0.000 1.243 218 G CA -0.564 43.827 45.100 -1.181 0.000 0.802 218 G HN 0.728 nan 8.290 nan 0.000 0.560 219 I N -0.955 119.273 120.570 -0.570 0.000 2.842 219 I HA 0.613 4.781 4.170 -0.003 0.000 0.297 219 I C -1.592 174.073 176.117 -0.752 0.000 1.380 219 I CA -0.879 60.084 61.300 -0.561 0.000 1.018 219 I CB 2.216 39.809 38.000 -0.679 0.000 1.311 219 I HN 0.388 nan 8.210 nan 0.000 0.439 220 V N 6.689 126.135 119.914 -0.781 0.000 2.459 220 V HA 0.553 4.671 4.120 -0.003 0.000 0.295 220 V C -0.892 174.704 176.094 -0.829 0.000 1.029 220 V CA -0.283 61.648 62.300 -0.615 0.000 0.874 220 V CB 1.538 33.194 31.823 -0.279 0.000 0.985 220 V HN 0.474 nan 8.190 nan 0.000 0.438 221 F N 3.431 123.383 119.950 0.003 0.000 2.546 221 F HA 0.513 5.037 4.527 -0.005 0.000 0.320 221 F C 0.536 176.386 175.800 0.083 0.000 1.076 221 F CA -1.176 56.836 58.000 0.019 0.000 0.928 221 F CB 1.282 40.342 39.000 0.100 0.000 1.189 221 F HN 0.549 nan 8.300 nan 0.000 0.465 222 N N 2.049 120.902 118.700 0.255 0.000 2.525 222 N HA 0.273 5.010 4.740 -0.003 0.000 0.271 222 N C -1.287 174.330 175.510 0.179 0.000 1.194 222 N CA -0.309 52.850 53.050 0.182 0.000 0.964 222 N CB 0.998 39.552 38.487 0.112 0.000 1.126 222 N HN 0.692 nan 8.380 nan 0.000 0.452 223 N N -0.438 118.380 118.700 0.196 0.000 2.308 223 N HA 0.360 5.098 4.740 -0.003 0.000 0.283 223 N C -0.915 174.706 175.510 0.185 0.000 1.105 223 N CA -0.734 52.459 53.050 0.239 0.000 0.840 223 N CB 2.312 41.059 38.487 0.432 0.000 1.633 223 N HN 0.724 nan 8.380 nan 0.000 0.476 224 G N 0.027 108.860 108.800 0.056 0.000 2.432 224 G HA2 0.388 4.346 3.960 -0.003 0.000 0.331 224 G HA3 0.388 4.346 3.960 -0.003 0.000 0.331 224 G C -1.614 173.138 174.900 -0.248 0.000 1.170 224 G CA -0.240 44.711 45.100 -0.248 0.000 0.943 224 G HN 0.453 nan 8.290 nan 0.000 0.483 225 Y N 1.863 122.004 120.300 -0.265 0.000 2.454 225 Y HA 0.597 5.144 4.550 -0.005 0.000 0.345 225 Y C -1.135 174.473 175.900 -0.487 0.000 0.970 225 Y CA -2.200 55.702 58.100 -0.330 0.000 1.204 225 Y CB 0.059 38.470 38.460 -0.081 0.000 1.122 225 Y HN 0.251 nan 8.280 nan 0.000 0.514 226 F N 4.382 124.101 119.950 -0.385 0.000 2.410 226 F HA 0.455 4.979 4.527 -0.005 0.000 0.349 226 F C 0.231 175.652 175.800 -0.631 0.000 1.117 226 F CA -0.584 57.204 58.000 -0.353 0.000 1.104 226 F CB 1.095 40.002 39.000 -0.154 0.000 1.122 226 F HN 0.402 nan 8.300 nan 0.000 0.483 227 E N 4.007 124.009 120.200 -0.330 0.000 2.277 227 E HA 0.454 4.801 4.350 -0.003 0.000 0.266 227 E C -2.614 173.925 176.600 -0.101 0.000 0.901 227 E CA -2.325 53.893 56.400 -0.303 0.000 0.782 227 E CB 2.247 31.724 29.700 -0.371 0.000 1.228 227 E HN 0.207 nan 8.360 nan 0.000 0.424 228 P HA 0.148 nan 4.420 nan 0.000 0.284 228 P C -0.381 176.916 177.300 -0.005 0.000 1.258 228 P CA -0.210 62.878 63.100 -0.019 0.000 0.824 228 P CB 1.201 32.897 31.700 -0.006 0.000 1.038 229 A N 1.631 124.458 122.820 0.011 0.000 2.014 229 A HA 0.075 4.393 4.320 -0.003 0.000 0.218 229 A C 1.060 178.657 177.584 0.021 0.000 1.163 229 A CA 1.792 53.842 52.037 0.021 0.000 0.652 229 A CB -0.790 18.227 19.000 0.029 0.000 0.808 229 A HN 0.718 nan 8.150 nan 0.000 0.449 230 S N -2.263 113.449 115.700 0.020 0.000 2.819 230 S HA 0.460 4.927 4.470 -0.003 0.000 0.299 230 S C -0.229 174.381 174.600 0.017 0.000 1.192 230 S CA -0.289 57.923 58.200 0.020 0.000 0.847 230 S CB 0.605 63.819 63.200 0.024 0.000 1.224 230 S HN 0.178 nan 8.310 nan 0.000 0.537 231 E N 0.393 120.603 120.200 0.016 0.000 2.463 231 E HA 0.148 4.496 4.350 -0.003 0.000 0.193 231 E C -0.473 176.132 176.600 0.009 0.000 1.041 231 E CA -0.283 56.125 56.400 0.014 0.000 0.879 231 E CB 0.221 29.930 29.700 0.015 0.000 0.997 231 E HN 0.318 nan 8.360 nan 0.000 0.478 232 K N 1.666 122.071 120.400 0.008 0.000 2.485 232 K HA -0.076 4.242 4.320 -0.003 0.000 0.277 232 K C 1.234 177.827 176.600 -0.011 0.000 0.990 232 K CA 0.081 56.366 56.287 -0.002 0.000 0.994 232 K CB 0.792 33.293 32.500 0.002 0.000 0.906 232 K HN 0.372 nan 8.250 nan 0.000 0.488 233 E N 2.265 122.448 120.200 -0.027 0.000 2.086 233 E HA -0.357 3.991 4.350 -0.003 0.000 0.200 233 E C 1.681 178.248 176.600 -0.054 0.000 1.012 233 E CA 2.430 58.807 56.400 -0.038 0.000 0.812 233 E CB 0.004 29.672 29.700 -0.052 0.000 0.743 233 E HN 0.797 nan 8.360 nan 0.000 0.453 234 E N 0.087 120.231 120.200 -0.093 0.000 2.150 234 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 234 E C 1.524 178.115 176.600 -0.014 0.000 0.985 234 E CA 1.310 57.620 56.400 -0.149 0.000 0.814 234 E CB -0.182 29.306 29.700 -0.353 0.000 0.752 234 E HN 0.214 nan 8.360 nan 0.000 0.466 235 D N 1.015 121.430 120.400 0.024 0.000 2.224 235 D HA -0.051 4.587 4.640 -0.003 0.000 0.205 235 D C 1.968 178.283 176.300 0.025 0.000 0.965 235 D CA 0.654 54.682 54.000 0.047 0.000 0.852 235 D CB 0.037 40.860 40.800 0.038 0.000 0.947 235 D HN 0.258 nan 8.370 nan 0.000 0.494 236 I N 0.295 120.874 120.570 0.015 0.000 2.353 236 I HA -0.103 4.065 4.170 -0.003 0.000 0.248 236 I C 2.356 178.492 176.117 0.032 0.000 1.119 236 I CA 0.618 61.930 61.300 0.021 0.000 1.417 236 I CB -0.590 37.422 38.000 0.021 0.000 1.078 236 I HN 0.019 nan 8.210 nan 0.000 0.421 237 R N 1.559 122.072 120.500 0.022 0.000 2.115 237 R HA -0.064 4.274 4.340 -0.003 0.000 0.226 237 R C 2.334 178.672 176.300 0.064 0.000 1.100 237 R CA 1.318 57.438 56.100 0.033 0.000 0.980 237 R CB -0.026 30.268 30.300 -0.009 0.000 0.875 237 R HN 0.262 nan 8.270 nan 0.000 0.445 238 A N 0.380 123.233 122.820 0.056 0.000 1.930 238 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 238 A C 2.185 179.782 177.584 0.021 0.000 1.175 238 A CA 1.367 53.440 52.037 0.059 0.000 0.627 238 A CB -0.390 18.636 19.000 0.045 0.000 0.815 238 A HN 0.214 nan 8.150 nan 0.000 0.443 239 V N -0.134 119.781 119.914 0.001 0.000 2.358 239 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 239 V C 2.621 178.729 176.094 0.024 0.000 1.047 239 V CA 2.165 64.452 62.300 -0.023 0.000 1.035 239 V CB -0.779 31.048 31.823 0.007 0.000 0.658 239 V HN 0.518 nan 8.190 nan 0.000 0.452 240 R N -0.950 119.601 120.500 0.086 0.000 2.073 240 R HA -0.188 4.150 4.340 -0.003 0.000 0.234 240 R C 2.257 178.638 176.300 0.134 0.000 1.134 240 R CA 2.127 58.310 56.100 0.138 0.000 0.952 240 R CB -0.505 29.872 30.300 0.128 0.000 0.850 240 R HN 0.556 nan 8.270 nan 0.000 0.433 241 F N 1.092 121.028 119.950 -0.023 0.000 2.102 241 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 241 F C 2.143 177.891 175.800 -0.086 0.000 1.105 241 F CA 1.459 59.430 58.000 -0.048 0.000 1.239 241 F CB -0.083 38.856 39.000 -0.102 0.000 0.991 241 F HN -0.098 nan 8.300 nan 0.000 0.474 242 M N -0.364 119.015 119.600 -0.369 0.000 2.159 242 M HA -0.206 4.272 4.480 -0.003 0.000 0.263 242 M C 2.291 178.194 176.300 -0.661 0.000 1.063 242 M CA 1.901 56.731 55.300 -0.782 0.000 1.110 242 M CB -1.762 30.057 32.600 -1.302 0.000 1.374 242 M HN 0.397 nan 8.290 nan 0.000 0.411 243 H N 0.380 119.239 119.070 -0.351 0.000 2.357 243 H HA -0.080 4.474 4.556 -0.004 0.000 0.301 243 H C 1.970 177.214 175.328 -0.140 0.000 1.082 243 H CA 1.926 57.951 56.048 -0.037 0.000 1.342 243 H CB 0.052 29.940 29.762 0.209 0.000 1.389 243 H HN 0.430 nan 8.280 nan 0.000 0.511 244 Q N -1.466 118.199 119.800 -0.224 0.000 2.172 244 Q HA -0.072 4.266 4.340 -0.003 0.000 0.200 244 Q C 1.497 177.368 176.000 -0.215 0.000 0.964 244 Q CA 1.149 56.819 55.803 -0.221 0.000 0.855 244 Q CB 0.043 28.760 28.738 -0.036 0.000 0.918 244 Q HN 0.464 nan 8.270 nan 0.000 0.444 245 F N 0.642 120.283 119.950 -0.515 0.000 2.243 245 F HA 0.087 4.612 4.527 -0.004 0.000 0.287 245 F C 1.481 177.069 175.800 -0.354 0.000 1.067 245 F CA 1.053 58.794 58.000 -0.431 0.000 1.304 245 F CB -0.086 38.409 39.000 -0.841 0.000 1.087 245 F HN -0.102 nan 8.300 nan 0.000 0.513 246 N N -0.100 118.128 118.700 -0.788 0.000 2.376 246 N HA -0.026 4.712 4.740 -0.003 0.000 0.177 246 N C -0.053 175.069 175.510 -0.646 0.000 1.024 246 N CA 0.341 52.708 53.050 -1.139 0.000 0.893 246 N CB -0.013 38.022 38.487 -0.754 0.000 0.980 246 N HN 0.155 nan 8.380 nan 0.000 0.439 247 N N -0.662 117.808 118.700 -0.384 0.000 2.604 247 N HA 0.057 4.795 4.740 -0.003 0.000 0.297 247 N C 0.755 176.044 175.510 -0.367 0.000 1.266 247 N CA -0.475 52.411 53.050 -0.273 0.000 0.961 247 N CB -0.118 38.236 38.487 -0.222 0.000 1.166 247 N HN 0.067 nan 8.380 nan 0.000 0.601 248 Y N -0.796 119.425 120.300 -0.131 0.000 2.219 248 Y HA -0.059 4.489 4.550 -0.004 0.000 0.283 248 Y C -1.233 174.399 175.900 -0.446 0.000 1.191 248 Y CA 1.115 58.950 58.100 -0.441 0.000 1.199 248 Y CB -2.332 35.971 38.460 -0.262 0.000 0.972 248 Y HN 0.441 nan 8.280 nan 0.000 0.527 249 P HA -0.166 nan 4.420 nan 0.000 0.220 249 P C 1.859 179.051 177.300 -0.180 0.000 1.148 249 P CA 1.212 64.216 63.100 -0.160 0.000 0.803 249 P CB -0.106 31.502 31.700 -0.154 0.000 0.782 250 L N -1.647 119.431 121.223 -0.242 0.000 2.081 250 L HA -0.155 4.183 4.340 -0.003 0.000 0.212 250 L C 1.767 178.333 176.870 -0.507 0.000 1.080 250 L CA 2.058 56.723 54.840 -0.291 0.000 0.754 250 L CB -1.086 40.741 42.059 -0.387 0.000 0.893 250 L HN -0.109 nan 8.230 nan 0.000 0.433 251 F N -2.274 117.540 119.950 -0.226 0.000 2.559 251 F HA 0.130 4.654 4.527 -0.004 0.000 0.286 251 F C 2.061 177.666 175.800 -0.325 0.000 1.108 251 F CA 0.230 58.081 58.000 -0.248 0.000 1.436 251 F CB -0.286 38.565 39.000 -0.248 0.000 1.130 251 F HN -0.151 nan 8.300 nan 0.000 0.584 252 L N -0.175 120.853 121.223 -0.324 0.000 2.240 252 L HA -0.102 4.236 4.340 -0.003 0.000 0.211 252 L C 1.857 178.410 176.870 -0.528 0.000 1.106 252 L CA 0.856 55.428 54.840 -0.448 0.000 0.793 252 L CB -0.520 41.137 42.059 -0.670 0.000 0.927 252 L HN 0.183 nan 8.230 nan 0.000 0.446 253 N N 0.027 118.518 118.700 -0.349 0.000 2.106 253 N HA -0.118 4.620 4.740 -0.003 0.000 0.188 253 N C -0.933 174.547 175.510 -0.050 0.000 1.029 253 N CA 1.314 54.352 53.050 -0.020 0.000 0.848 253 N CB -0.501 38.074 38.487 0.147 0.000 1.007 253 N HN 0.044 nan 8.380 nan 0.000 0.423 254 P HA -0.122 nan 4.420 nan 0.000 0.215 254 P C 1.134 178.359 177.300 -0.125 0.000 1.157 254 P CA 1.192 64.168 63.100 -0.207 0.000 0.874 254 P CB 0.066 31.553 31.700 -0.355 0.000 0.790 255 I N -2.915 117.562 120.570 -0.155 0.000 2.179 255 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 255 I C 2.073 178.016 176.117 -0.290 0.000 1.088 255 I CA 1.662 62.827 61.300 -0.225 0.000 1.357 255 I CB -0.494 37.328 38.000 -0.298 0.000 1.051 255 I HN -0.048 nan 8.210 nan 0.000 0.409 256 Y N -0.040 120.238 120.300 -0.036 0.000 2.436 256 Y HA 0.091 4.639 4.550 -0.004 0.000 0.288 256 Y C 2.268 178.223 175.900 0.092 0.000 1.112 256 Y CA 0.676 58.809 58.100 0.056 0.000 1.220 256 Y CB 0.074 38.624 38.460 0.150 0.000 1.073 256 Y HN -0.046 nan 8.280 nan 0.000 0.552 257 R N -1.349 119.279 120.500 0.213 0.000 2.419 257 R HA 0.280 4.618 4.340 -0.003 0.000 0.235 257 R C 1.008 177.360 176.300 0.087 0.000 0.899 257 R CA 0.603 56.804 56.100 0.169 0.000 1.048 257 R CB 0.818 31.247 30.300 0.214 0.000 1.182 257 R HN 0.271 nan 8.270 nan 0.000 0.544 258 G N 2.088 110.911 108.800 0.038 0.000 2.147 258 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.244 258 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.244 258 G C -0.505 174.403 174.900 0.012 0.000 1.005 258 G CA 0.596 45.702 45.100 0.009 0.000 0.713 258 G HN 0.388 nan 8.290 nan 0.000 0.515 259 D N -2.021 118.377 120.400 -0.004 0.000 2.653 259 D HA 0.502 5.140 4.640 -0.003 0.000 0.258 259 D C -0.247 176.011 176.300 -0.071 0.000 1.252 259 D CA -0.693 53.326 54.000 0.031 0.000 0.777 259 D CB 0.488 41.367 40.800 0.131 0.000 1.339 259 D HN -0.028 nan 8.370 nan 0.000 0.422 260 Y N 0.438 120.804 120.300 0.111 0.000 2.357 260 Y HA 0.309 4.857 4.550 -0.004 0.000 0.340 260 Y C -1.399 174.533 175.900 0.053 0.000 1.260 260 Y CA -1.027 57.086 58.100 0.022 0.000 1.425 260 Y CB -0.067 38.352 38.460 -0.068 0.000 1.326 260 Y HN 0.122 nan 8.280 nan 0.000 0.580 261 P HA -0.025 nan 4.420 nan 0.000 0.268 261 P C 0.194 177.587 177.300 0.154 0.000 1.208 261 P CA 0.094 63.292 63.100 0.164 0.000 0.777 261 P CB 0.576 32.354 31.700 0.130 0.000 0.875 262 E N 1.570 121.849 120.200 0.132 0.000 2.072 262 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 262 E C 1.255 177.923 176.600 0.114 0.000 0.985 262 E CA 1.049 57.515 56.400 0.110 0.000 0.801 262 E CB -0.772 28.982 29.700 0.090 0.000 0.750 262 E HN 0.127 nan 8.360 nan 0.000 0.452 263 L N 1.094 122.407 121.223 0.150 0.000 2.201 263 L HA -0.076 4.262 4.340 -0.003 0.000 0.212 263 L C 2.358 179.411 176.870 0.306 0.000 1.105 263 L CA 0.861 55.833 54.840 0.218 0.000 0.775 263 L CB -0.429 41.802 42.059 0.288 0.000 0.913 263 L HN 0.126 nan 8.230 nan 0.000 0.440 264 V N -0.689 119.371 119.914 0.243 0.000 2.343 264 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 264 V C 2.437 178.565 176.094 0.057 0.000 1.051 264 V CA 1.476 63.913 62.300 0.228 0.000 1.036 264 V CB -0.407 31.534 31.823 0.196 0.000 0.654 264 V HN 0.327 nan 8.190 nan 0.000 0.451 265 L N -0.017 121.216 121.223 0.017 0.000 2.046 265 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 265 L C 2.617 179.422 176.870 -0.109 0.000 1.077 265 L CA 2.107 56.895 54.840 -0.087 0.000 0.747 265 L CB -0.684 41.373 42.059 -0.003 0.000 0.896 265 L HN 0.462 nan 8.230 nan 0.000 0.432 266 E N 0.350 120.538 120.200 -0.019 0.000 2.097 266 E HA -0.312 4.036 4.350 -0.003 0.000 0.196 266 E C 2.131 178.691 176.600 -0.068 0.000 1.000 266 E CA 1.850 58.229 56.400 -0.035 0.000 0.804 266 E CB -0.203 29.503 29.700 0.010 0.000 0.740 266 E HN 0.412 nan 8.360 nan 0.000 0.454 267 F N 0.268 120.101 119.950 -0.195 0.000 2.187 267 F HA 0.200 4.724 4.527 -0.005 0.000 0.295 267 F C 1.682 177.223 175.800 -0.432 0.000 1.091 267 F CA 1.439 59.278 58.000 -0.268 0.000 1.308 267 F CB -0.011 38.869 39.000 -0.201 0.000 1.030 267 F HN 0.081 nan 8.300 nan 0.000 0.487 268 A N -0.182 122.166 122.820 -0.787 0.000 2.545 268 A HA 0.273 4.591 4.320 -0.003 0.000 0.263 268 A C 1.939 178.850 177.584 -1.121 0.000 1.202 268 A CA -0.347 50.892 52.037 -1.329 0.000 0.959 268 A CB -0.474 17.518 19.000 -1.681 0.000 1.124 268 A HN 0.203 nan 8.150 nan 0.000 0.543 269 R N 0.571 120.621 120.500 -0.751 0.000 2.096 269 R HA -0.165 4.172 4.340 -0.003 0.000 0.235 269 R C 1.993 177.965 176.300 -0.547 0.000 1.127 269 R CA 1.894 57.671 56.100 -0.539 0.000 0.968 269 R CB -0.329 29.792 30.300 -0.300 0.000 0.861 269 R HN 0.621 nan 8.270 nan 0.000 0.440 270 E N -0.180 119.589 120.200 -0.720 0.000 2.204 270 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 270 E C 1.596 177.836 176.600 -0.601 0.000 0.990 270 E CA 1.459 57.490 56.400 -0.615 0.000 0.821 270 E CB -0.642 28.650 29.700 -0.679 0.000 0.750 270 E HN 0.552 nan 8.360 nan 0.000 0.477 271 Y N -0.587 119.304 120.300 -0.681 0.000 2.517 271 Y HA 0.366 4.915 4.550 -0.001 0.000 0.281 271 Y C 1.166 176.840 175.900 -0.376 0.000 1.125 271 Y CA -0.665 56.987 58.100 -0.747 0.000 1.283 271 Y CB -0.247 37.680 38.460 -0.890 0.000 1.042 271 Y HN 0.108 nan 8.280 nan 0.000 0.547 272 L N 1.940 122.981 121.223 -0.303 0.000 2.418 272 L HA 0.275 4.613 4.340 -0.003 0.000 0.265 272 L C -2.023 174.781 176.870 -0.111 0.000 1.143 272 L CA -2.075 52.610 54.840 -0.258 0.000 0.809 272 L CB 0.374 42.113 42.059 -0.533 0.000 1.124 272 L HN -0.146 nan 8.230 nan 0.000 0.456 273 P HA -0.053 nan 4.420 nan 0.000 0.266 273 P C 0.395 177.721 177.300 0.043 0.000 1.193 273 P CA 0.077 63.169 63.100 -0.012 0.000 0.770 273 P CB 0.559 32.226 31.700 -0.054 0.000 0.836 274 E N 2.498 122.722 120.200 0.039 0.000 2.033 274 E HA -0.245 4.103 4.350 -0.003 0.000 0.199 274 E C 0.065 176.682 176.600 0.028 0.000 1.011 274 E CA 1.406 57.828 56.400 0.037 0.000 0.815 274 E CB -0.165 29.545 29.700 0.016 0.000 0.755 274 E HN 0.496 nan 8.360 nan 0.000 0.451 275 N N 0.163 118.868 118.700 0.008 0.000 2.714 275 N HA 0.046 4.784 4.740 -0.003 0.000 0.298 275 N C 0.224 175.698 175.510 -0.060 0.000 1.298 275 N CA -0.233 52.790 53.050 -0.044 0.000 1.007 275 N CB 0.305 38.775 38.487 -0.028 0.000 1.318 275 N HN 0.314 nan 8.380 nan 0.000 0.516 276 Y N -0.012 120.244 120.300 -0.073 0.000 2.333 276 Y HA -0.008 4.541 4.550 -0.002 0.000 0.290 276 Y C 1.827 177.777 175.900 0.084 0.000 1.144 276 Y CA 0.908 58.927 58.100 -0.135 0.000 1.228 276 Y CB -0.110 38.156 38.460 -0.324 0.000 0.985 276 Y HN -0.115 nan 8.280 nan 0.000 0.542 277 K N 0.556 120.492 120.400 -0.774 0.000 2.283 277 K HA -0.130 4.188 4.320 -0.003 0.000 0.202 277 K C 1.255 177.767 176.600 -0.147 0.000 1.048 277 K CA 1.406 57.393 56.287 -0.500 0.000 0.948 277 K CB -0.172 31.995 32.500 -0.556 0.000 0.742 277 K HN 0.342 nan 8.250 nan 0.000 0.458 278 D N 0.821 121.167 120.400 -0.090 0.000 2.263 278 D HA -0.136 4.502 4.640 -0.003 0.000 0.208 278 D C 0.739 177.060 176.300 0.036 0.000 0.971 278 D CA 1.035 55.024 54.000 -0.019 0.000 0.867 278 D CB -0.012 40.786 40.800 -0.004 0.000 0.929 278 D HN 0.239 nan 8.370 nan 0.000 0.492 279 D N -0.628 119.838 120.400 0.111 0.000 2.350 279 D HA 0.024 4.662 4.640 -0.003 0.000 0.213 279 D C 1.911 178.253 176.300 0.070 0.000 1.031 279 D CA 0.001 54.071 54.000 0.116 0.000 0.861 279 D CB 0.259 41.180 40.800 0.202 0.000 0.926 279 D HN 0.154 nan 8.370 nan 0.000 0.520 280 M N 0.890 120.530 119.600 0.067 0.000 2.175 280 M HA -0.107 4.371 4.480 -0.003 0.000 0.264 280 M C 2.426 178.728 176.300 0.004 0.000 1.063 280 M CA 0.906 56.226 55.300 0.034 0.000 1.119 280 M CB -0.848 31.770 32.600 0.030 0.000 1.377 280 M HN 0.005 nan 8.290 nan 0.000 0.415 281 S N 0.225 115.927 115.700 0.003 0.000 2.382 281 S HA -0.173 4.295 4.470 -0.003 0.000 0.228 281 S C 1.677 176.273 174.600 -0.007 0.000 1.027 281 S CA 1.479 59.677 58.200 -0.002 0.000 0.991 281 S CB -0.477 62.722 63.200 -0.002 0.000 0.823 281 S HN 0.543 nan 8.310 nan 0.000 0.469 282 E N 0.968 121.166 120.200 -0.004 0.000 2.072 282 E HA 0.007 4.355 4.350 -0.003 0.000 0.191 282 E C 1.994 178.584 176.600 -0.017 0.000 0.985 282 E CA 1.341 57.734 56.400 -0.011 0.000 0.801 282 E CB -0.371 29.326 29.700 -0.006 0.000 0.750 282 E HN 0.596 nan 8.360 nan 0.000 0.452 283 I N 1.401 121.963 120.570 -0.014 0.000 2.423 283 I HA -0.279 3.889 4.170 -0.003 0.000 0.254 283 I C 1.946 178.052 176.117 -0.018 0.000 1.151 283 I CA 1.090 62.385 61.300 -0.008 0.000 1.421 283 I CB -0.174 37.809 38.000 -0.029 0.000 1.079 283 I HN 0.100 nan 8.210 nan 0.000 0.431 284 Q N 0.673 120.452 119.800 -0.035 0.000 2.515 284 Q HA -0.108 4.230 4.340 -0.003 0.000 0.214 284 Q C 0.408 176.369 176.000 -0.065 0.000 0.971 284 Q CA 0.032 55.800 55.803 -0.059 0.000 0.952 284 Q CB -0.252 28.466 28.738 -0.034 0.000 0.999 284 Q HN 0.298 nan 8.270 nan 0.000 0.524 285 E N 2.547 122.716 120.200 -0.053 0.000 2.765 285 E HA -0.131 4.216 4.350 -0.003 0.000 0.256 285 E C -0.431 176.126 176.600 -0.072 0.000 0.935 285 E CA 0.526 56.889 56.400 -0.061 0.000 0.954 285 E CB 0.317 29.965 29.700 -0.086 0.000 0.908 285 E HN -0.049 nan 8.360 nan 0.000 0.500 286 K N 5.141 125.511 120.400 -0.050 0.000 2.412 286 K HA 0.102 4.420 4.320 -0.003 0.000 0.281 286 K C 0.197 176.777 176.600 -0.034 0.000 1.027 286 K CA -0.185 56.079 56.287 -0.038 0.000 0.989 286 K CB 0.071 32.577 32.500 0.010 0.000 0.935 286 K HN 0.620 nan 8.250 nan 0.000 0.475 287 I N 0.556 121.104 120.570 -0.037 0.000 2.707 287 I HA 0.272 4.439 4.170 -0.003 0.000 0.309 287 I C 0.061 176.209 176.117 0.052 0.000 1.001 287 I CA -0.780 60.506 61.300 -0.022 0.000 1.129 287 I CB 1.680 39.658 38.000 -0.036 0.000 1.308 287 I HN 0.514 nan 8.210 nan 0.000 0.466 288 D N 2.778 123.205 120.400 0.045 0.000 2.277 288 D HA 0.147 4.784 4.640 -0.003 0.000 0.209 288 D C -0.070 176.431 176.300 0.334 0.000 0.970 288 D CA 1.456 55.571 54.000 0.192 0.000 0.874 288 D CB 0.332 41.288 40.800 0.260 0.000 0.982 288 D HN 0.565 nan 8.370 nan 0.000 0.504 289 F N -1.317 118.741 119.950 0.179 0.000 2.668 289 F HA 0.586 5.110 4.527 -0.005 0.000 0.309 289 F C -1.339 174.586 175.800 0.207 0.000 1.117 289 F CA -1.391 56.745 58.000 0.227 0.000 0.951 289 F CB 1.184 40.404 39.000 0.366 0.000 1.323 289 F HN -0.413 nan 8.300 nan 0.000 0.451 290 V N 1.732 121.890 119.914 0.407 0.000 2.417 290 V HA 0.752 4.870 4.120 -0.003 0.000 0.291 290 V C 0.276 176.627 176.094 0.428 0.000 1.024 290 V CA -0.449 62.028 62.300 0.295 0.000 0.861 290 V CB 1.377 33.366 31.823 0.276 0.000 0.985 290 V HN 1.135 nan 8.190 nan 0.000 0.436 291 G N 4.967 113.938 108.800 0.285 0.000 2.332 291 G HA2 0.654 4.612 3.960 -0.003 0.000 0.310 291 G HA3 0.654 4.612 3.960 -0.003 0.000 0.310 291 G C -0.920 174.097 174.900 0.194 0.000 1.123 291 G CA -0.483 44.784 45.100 0.278 0.000 0.873 291 G HN 0.578 nan 8.290 nan 0.000 0.460 292 L N 2.684 124.052 121.223 0.242 0.000 2.313 292 L HA 0.383 4.721 4.340 -0.003 0.000 0.283 292 L C -0.651 176.352 176.870 0.222 0.000 1.013 292 L CA -1.160 53.845 54.840 0.275 0.000 0.816 292 L CB 1.829 44.068 42.059 0.300 0.000 1.236 292 L HN 0.387 nan 8.230 nan 0.000 0.419 293 N N 2.276 121.100 118.700 0.206 0.000 2.487 293 N HA 0.471 5.209 4.740 -0.003 0.000 0.292 293 N C -1.304 174.334 175.510 0.214 0.000 1.108 293 N CA -0.257 52.877 53.050 0.141 0.000 0.956 293 N CB 1.871 40.430 38.487 0.121 0.000 1.176 293 N HN 0.420 nan 8.380 nan 0.000 0.484 294 Y N 0.889 121.134 120.300 -0.092 0.000 2.479 294 Y HA 0.335 4.886 4.550 0.002 0.000 0.338 294 Y C -1.060 174.678 175.900 -0.270 0.000 1.055 294 Y CA -0.545 57.536 58.100 -0.031 0.000 1.023 294 Y CB 0.807 39.333 38.460 0.110 0.000 1.287 294 Y HN 0.586 nan 8.280 nan 0.000 0.447 295 Y N 1.838 121.617 120.300 -0.869 0.000 2.731 295 Y HA 0.325 4.880 4.550 0.009 0.000 0.269 295 Y C 0.693 176.275 175.900 -0.530 0.000 1.156 295 Y CA 0.592 58.426 58.100 -0.444 0.000 1.191 295 Y CB 0.956 39.286 38.460 -0.216 0.000 1.382 295 Y HN 0.566 nan 8.280 nan 0.000 0.477 296 S N -0.814 114.458 115.700 -0.713 0.000 2.643 296 S HA 0.796 5.264 4.470 -0.003 0.000 0.270 296 S C -0.523 173.860 174.600 -0.362 0.000 1.166 296 S CA -0.368 57.621 58.200 -0.351 0.000 0.815 296 S CB 1.502 64.548 63.200 -0.256 0.000 1.139 296 S HN 0.292 nan 8.310 nan 0.000 0.472 297 G N -0.207 108.421 108.800 -0.287 0.000 2.511 297 G HA2 0.726 4.684 3.960 -0.003 0.000 0.318 297 G HA3 0.726 4.684 3.960 -0.003 0.000 0.318 297 G C -1.531 172.975 174.900 -0.657 0.000 1.210 297 G CA -0.627 44.272 45.100 -0.335 0.000 0.969 297 G HN 0.733 nan 8.290 nan 0.000 0.484 298 H N 0.133 119.154 119.070 -0.082 0.000 2.856 298 H HA 0.279 4.832 4.556 -0.006 0.000 0.355 298 H C -1.114 174.287 175.328 0.122 0.000 1.079 298 H CA -0.604 55.525 56.048 0.134 0.000 1.240 298 H CB 2.386 32.408 29.762 0.433 0.000 1.701 298 H HN 0.347 nan 8.280 nan 0.000 0.527 299 L N 3.037 124.401 121.223 0.235 0.000 2.380 299 L HA 0.318 4.656 4.340 -0.003 0.000 0.273 299 L C -0.533 176.426 176.870 0.149 0.000 1.138 299 L CA -0.060 54.861 54.840 0.135 0.000 0.832 299 L CB 0.769 42.886 42.059 0.098 0.000 1.124 299 L HN 0.385 nan 8.230 nan 0.000 0.454 300 V N 3.350 123.292 119.914 0.046 0.000 2.841 300 V HA 0.636 4.754 4.120 -0.003 0.000 0.310 300 V C -0.768 175.299 176.094 -0.044 0.000 1.090 300 V CA -0.822 61.439 62.300 -0.066 0.000 0.930 300 V CB 2.189 33.947 31.823 -0.107 0.000 1.014 300 V HN 0.614 nan 8.190 nan 0.000 0.425 301 K N 3.623 123.981 120.400 -0.069 0.000 2.468 301 K HA 0.591 4.909 4.320 -0.003 0.000 0.252 301 K C -1.053 175.536 176.600 -0.017 0.000 0.932 301 K CA -0.686 55.594 56.287 -0.012 0.000 0.794 301 K CB 1.856 34.348 32.500 -0.013 0.000 1.241 301 K HN 0.669 nan 8.250 nan 0.000 0.428 302 F N 2.987 122.891 119.950 -0.076 0.000 2.553 302 F HA 0.401 4.927 4.527 -0.002 0.000 0.356 302 F C 0.267 176.024 175.800 -0.072 0.000 1.142 302 F CA 0.483 58.431 58.000 -0.087 0.000 1.322 302 F CB 0.739 39.695 39.000 -0.074 0.000 1.126 302 F HN 0.700 nan 8.300 nan 0.000 0.599 303 D N 7.445 127.080 120.400 -1.275 0.000 2.470 303 D HA 0.204 4.842 4.640 -0.003 0.000 0.233 303 D C -2.325 173.327 176.300 -1.080 0.000 1.372 303 D CA -1.688 51.780 54.000 -0.886 0.000 0.994 303 D CB 2.012 42.566 40.800 -0.411 0.000 1.377 303 D HN 0.228 nan 8.370 nan 0.000 0.586 304 P HA -0.005 nan 4.420 nan 0.000 0.226 304 P C 0.231 177.394 177.300 -0.229 0.000 1.153 304 P CA 0.809 63.648 63.100 -0.435 0.000 0.777 304 P CB 0.706 32.365 31.700 -0.069 0.000 0.794 305 D N -0.518 119.751 120.400 -0.218 0.000 2.366 305 D HA 0.148 4.786 4.640 -0.003 0.000 0.205 305 D C 0.877 177.111 176.300 -0.111 0.000 1.022 305 D CA 0.053 53.981 54.000 -0.119 0.000 0.868 305 D CB -0.157 40.591 40.800 -0.085 0.000 0.953 305 D HN 0.085 nan 8.370 nan 0.000 0.514 306 A N 1.448 124.168 122.820 -0.167 0.000 2.425 306 A HA 0.255 4.572 4.320 -0.003 0.000 0.249 306 A C -1.227 176.300 177.584 -0.095 0.000 1.084 306 A CA -1.018 50.946 52.037 -0.123 0.000 0.781 306 A CB 0.329 19.235 19.000 -0.157 0.000 1.019 306 A HN -0.041 nan 8.150 nan 0.000 0.490 307 P HA -0.225 nan 4.420 nan 0.000 0.218 307 P C 0.762 178.070 177.300 0.013 0.000 1.150 307 P CA 2.477 65.601 63.100 0.040 0.000 0.841 307 P CB 0.202 31.963 31.700 0.101 0.000 0.784 308 A N -2.830 119.892 122.820 -0.163 0.000 2.606 308 A HA 0.346 4.664 4.320 -0.003 0.000 0.290 308 A C 0.567 177.832 177.584 -0.532 0.000 1.174 308 A CA -0.160 51.565 52.037 -0.520 0.000 0.958 308 A CB 0.147 18.631 19.000 -0.860 0.000 1.194 308 A HN -0.104 nan 8.150 nan 0.000 0.526 309 K N -1.676 118.527 120.400 -0.328 0.000 3.230 309 K HA -0.127 4.191 4.320 -0.003 0.000 0.285 309 K C -0.252 176.111 176.600 -0.396 0.000 1.196 309 K CA 1.070 57.136 56.287 -0.368 0.000 0.838 309 K CB -2.917 29.479 32.500 -0.173 0.000 1.262 309 K HN 0.939 nan 8.250 nan 0.000 0.492 310 V N -0.169 119.557 119.914 -0.314 0.000 2.686 310 V HA 0.676 4.793 4.120 -0.003 0.000 0.306 310 V C -0.127 175.827 176.094 -0.234 0.000 1.065 310 V CA -0.725 61.420 62.300 -0.258 0.000 0.894 310 V CB 2.460 34.161 31.823 -0.202 0.000 1.004 310 V HN 0.262 nan 8.190 nan 0.000 0.424 311 S N 2.865 118.427 115.700 -0.230 0.000 2.566 311 S HA 0.797 5.264 4.470 -0.003 0.000 0.298 311 S C -0.946 173.543 174.600 -0.186 0.000 1.083 311 S CA -0.401 57.718 58.200 -0.134 0.000 0.978 311 S CB 1.403 64.567 63.200 -0.060 0.000 1.073 311 S HN 0.421 nan 8.310 nan 0.000 0.491 312 F N 1.484 121.451 119.950 0.028 0.000 2.384 312 F HA 0.529 5.059 4.527 0.006 0.000 0.338 312 F C 0.455 176.291 175.800 0.061 0.000 1.103 312 F CA -0.477 57.564 58.000 0.067 0.000 1.157 312 F CB 1.065 40.114 39.000 0.082 0.000 1.167 312 F HN 0.226 nan 8.300 nan 0.000 0.529 313 V N 3.420 123.477 119.914 0.239 0.000 2.540 313 V HA 0.400 4.518 4.120 -0.003 0.000 0.302 313 V C -0.222 175.971 176.094 0.166 0.000 1.035 313 V CA -0.637 61.758 62.300 0.159 0.000 0.873 313 V CB 1.418 33.297 31.823 0.093 0.000 0.992 313 V HN 0.785 nan 8.190 nan 0.000 0.428 314 E N 5.114 125.396 120.200 0.137 0.000 2.413 314 E HA 0.261 4.609 4.350 -0.003 0.000 0.263 314 E C -0.496 176.165 176.600 0.101 0.000 1.015 314 E CA 0.104 56.577 56.400 0.121 0.000 0.916 314 E CB 0.759 30.517 29.700 0.096 0.000 0.947 314 E HN 0.605 nan 8.360 nan 0.000 0.440 315 R N 1.814 122.374 120.500 0.099 0.000 2.686 315 R HA 0.113 4.451 4.340 -0.003 0.000 0.286 315 R C -0.647 175.700 176.300 0.079 0.000 0.969 315 R CA -0.699 55.450 56.100 0.082 0.000 0.898 315 R CB 1.175 31.523 30.300 0.080 0.000 1.183 315 R HN 0.537 nan 8.270 nan 0.000 0.456 316 D N 4.863 125.303 120.400 0.068 0.000 2.631 316 D HA 0.095 4.733 4.640 -0.003 0.000 0.227 316 D C -0.244 176.098 176.300 0.070 0.000 1.146 316 D CA -0.054 53.987 54.000 0.067 0.000 1.009 316 D CB 0.113 40.947 40.800 0.057 0.000 1.057 316 D HN 0.231 nan 8.370 nan 0.000 0.509 317 L N 0.761 122.034 121.223 0.083 0.000 2.358 317 L HA 0.429 4.767 4.340 -0.003 0.000 0.268 317 L C -1.862 175.073 176.870 0.109 0.000 1.032 317 L CA -2.269 52.627 54.840 0.092 0.000 0.805 317 L CB 0.961 43.079 42.059 0.099 0.000 1.253 317 L HN 0.019 nan 8.230 nan 0.000 0.452 318 P HA 0.097 nan 4.420 nan 0.000 0.265 318 P C -1.222 176.189 177.300 0.186 0.000 1.187 318 P CA 0.049 63.240 63.100 0.151 0.000 0.766 318 P CB 0.588 32.388 31.700 0.166 0.000 0.820 319 K N 0.508 121.018 120.400 0.183 0.000 2.340 319 K HA 0.506 4.824 4.320 -0.003 0.000 0.244 319 K C 0.507 177.193 176.600 0.143 0.000 0.973 319 K CA -0.639 55.747 56.287 0.165 0.000 0.828 319 K CB 1.424 33.991 32.500 0.112 0.000 1.226 319 K HN 0.469 nan 8.250 nan 0.000 0.437 320 T N -1.837 112.711 114.554 -0.010 0.000 2.814 320 T HA 0.347 4.695 4.350 -0.003 0.000 0.284 320 T C 1.255 175.751 174.700 -0.339 0.000 0.998 320 T CA -0.127 61.737 62.100 -0.394 0.000 0.935 320 T CB 1.082 69.536 68.868 -0.690 0.000 1.167 320 T HN 0.483 nan 8.240 nan 0.000 0.545 321 A N 0.263 122.789 122.820 -0.490 0.000 2.076 321 A HA 0.004 4.322 4.320 -0.003 0.000 0.220 321 A C 2.275 179.624 177.584 -0.391 0.000 1.160 321 A CA 1.131 52.965 52.037 -0.338 0.000 0.653 321 A CB -0.919 17.885 19.000 -0.327 0.000 0.801 321 A HN 0.771 nan 8.150 nan 0.000 0.455 322 M N -1.673 117.555 119.600 -0.619 0.000 2.562 322 M HA 0.087 4.565 4.480 -0.003 0.000 0.257 322 M C 1.560 177.550 176.300 -0.516 0.000 1.099 322 M CA 1.079 55.898 55.300 -0.803 0.000 1.099 322 M CB -1.099 30.387 32.600 -1.856 0.000 1.427 322 M HN 0.806 nan 8.290 nan 0.000 0.489 323 G N -0.206 108.426 108.800 -0.280 0.000 2.136 323 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.242 323 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.242 323 G C -0.634 174.362 174.900 0.159 0.000 0.989 323 G CA -0.341 44.736 45.100 -0.039 0.000 0.682 323 G HN 0.395 nan 8.290 nan 0.000 0.522 324 W N 1.611 122.906 121.300 -0.008 0.000 2.322 324 W HA 0.572 5.238 4.660 0.010 0.000 0.307 324 W C 0.635 177.172 176.519 0.031 0.000 1.220 324 W CA -1.653 55.698 57.345 0.010 0.000 1.210 324 W CB 0.230 29.700 29.460 0.016 0.000 1.223 324 W HN 0.241 nan 8.180 nan 0.000 0.511 325 E N 2.781 123.107 120.200 0.210 0.000 2.417 325 E HA 0.044 4.392 4.350 -0.003 0.000 0.261 325 E C 0.097 176.824 176.600 0.212 0.000 1.000 325 E CA 0.087 56.582 56.400 0.158 0.000 0.919 325 E CB 0.700 30.448 29.700 0.079 0.000 0.955 325 E HN 0.224 nan 8.360 nan 0.000 0.455 326 I N 4.070 124.804 120.570 0.273 0.000 2.406 326 I HA 0.022 4.190 4.170 -0.003 0.000 0.293 326 I C -0.398 175.866 176.117 0.245 0.000 1.101 326 I CA -0.139 61.373 61.300 0.353 0.000 1.334 326 I CB 0.200 38.441 38.000 0.403 0.000 1.421 326 I HN 0.218 nan 8.210 nan 0.000 0.513 327 V N 8.848 128.934 119.914 0.286 0.000 2.383 327 V HA 0.176 4.294 4.120 -0.003 0.000 0.264 327 V C -1.748 174.473 176.094 0.213 0.000 1.001 327 V CA -0.913 61.530 62.300 0.239 0.000 0.828 327 V CB 1.156 33.151 31.823 0.288 0.000 1.069 327 V HN 0.542 nan 8.190 nan 0.000 0.451 328 P HA -0.141 nan 4.420 nan 0.000 0.220 328 P C 1.551 178.734 177.300 -0.195 0.000 1.148 328 P CA 0.930 63.727 63.100 -0.505 0.000 0.803 328 P CB 0.290 31.611 31.700 -0.632 0.000 0.782 329 E N -0.249 119.896 120.200 -0.091 0.000 2.409 329 E HA -0.084 4.263 4.350 -0.003 0.000 0.198 329 E C 1.982 178.448 176.600 -0.222 0.000 1.024 329 E CA 1.396 57.744 56.400 -0.088 0.000 0.861 329 E CB -1.411 28.261 29.700 -0.047 0.000 0.788 329 E HN 0.229 nan 8.360 nan 0.000 0.521 330 G N 1.763 110.382 108.800 -0.302 0.000 2.422 330 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.218 330 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.218 330 G C 1.577 176.053 174.900 -0.707 0.000 1.140 330 G CA 0.418 45.157 45.100 -0.602 0.000 0.775 330 G HN 0.314 nan 8.290 nan 0.000 0.545 331 I N -0.842 119.291 120.570 -0.729 0.000 2.439 331 I HA -0.033 4.135 4.170 -0.003 0.000 0.251 331 I C 2.371 178.441 176.117 -0.078 0.000 1.139 331 I CA 0.781 61.798 61.300 -0.471 0.000 1.438 331 I CB 0.015 37.983 38.000 -0.055 0.000 1.085 331 I HN 0.329 nan 8.210 nan 0.000 0.427 332 Y N 0.242 120.471 120.300 -0.118 0.000 2.163 332 Y HA -0.322 4.226 4.550 -0.004 0.000 0.288 332 Y C 2.245 178.112 175.900 -0.055 0.000 1.136 332 Y CA 1.916 59.981 58.100 -0.058 0.000 1.147 332 Y CB -0.797 37.635 38.460 -0.047 0.000 0.987 332 Y HN 0.339 nan 8.280 nan 0.000 0.509 333 W N 0.710 121.847 121.300 -0.270 0.000 2.333 333 W HA -0.291 4.367 4.660 -0.003 0.000 0.316 333 W C 2.195 178.577 176.519 -0.229 0.000 1.215 333 W CA 2.458 59.603 57.345 -0.333 0.000 1.278 333 W CB -0.628 28.533 29.460 -0.498 0.000 1.154 333 W HN 0.219 nan 8.180 nan 0.000 0.486 334 I N 0.115 120.783 120.570 0.163 0.000 2.361 334 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 334 I C 2.095 178.201 176.117 -0.018 0.000 1.133 334 I CA 1.263 62.687 61.300 0.207 0.000 1.413 334 I CB -0.711 37.541 38.000 0.420 0.000 1.073 334 I HN -0.007 nan 8.210 nan 0.000 0.424 335 L N 0.213 121.369 121.223 -0.112 0.000 2.027 335 L HA -0.164 4.174 4.340 -0.003 0.000 0.206 335 L C 2.427 179.132 176.870 -0.275 0.000 1.074 335 L CA 1.720 56.472 54.840 -0.147 0.000 0.745 335 L CB -1.346 40.647 42.059 -0.110 0.000 0.898 335 L HN 0.165 nan 8.230 nan 0.000 0.433 336 K N -0.340 119.781 120.400 -0.465 0.000 2.026 336 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 336 K C 2.070 178.413 176.600 -0.428 0.000 1.048 336 K CA 0.876 56.866 56.287 -0.494 0.000 0.929 336 K CB -0.312 31.774 32.500 -0.690 0.000 0.713 336 K HN 0.186 nan 8.250 nan 0.000 0.439 337 K N 1.000 121.065 120.400 -0.559 0.000 2.063 337 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 337 K C 2.157 178.649 176.600 -0.179 0.000 1.048 337 K CA 0.748 56.735 56.287 -0.500 0.000 0.928 337 K CB -0.608 31.349 32.500 -0.905 0.000 0.713 337 K HN -0.029 nan 8.250 nan 0.000 0.442 338 V N 1.689 121.497 119.914 -0.176 0.000 2.343 338 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 338 V C 2.486 178.455 176.094 -0.209 0.000 1.051 338 V CA 2.254 64.362 62.300 -0.320 0.000 1.036 338 V CB -0.228 31.251 31.823 -0.573 0.000 0.654 338 V HN 0.311 nan 8.190 nan 0.000 0.451 339 K N 0.622 120.902 120.400 -0.199 0.000 2.057 339 K HA -0.231 4.087 4.320 -0.003 0.000 0.207 339 K C 2.149 178.640 176.600 -0.183 0.000 1.049 339 K CA 2.355 58.538 56.287 -0.173 0.000 0.931 339 K CB -0.537 31.866 32.500 -0.161 0.000 0.714 339 K HN 0.615 nan 8.250 nan 0.000 0.440 340 E N 0.145 120.224 120.200 -0.202 0.000 2.077 340 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 340 E C 1.524 177.986 176.600 -0.229 0.000 0.989 340 E CA 1.532 57.815 56.400 -0.196 0.000 0.800 340 E CB 0.050 29.625 29.700 -0.207 0.000 0.746 340 E HN 0.524 nan 8.360 nan 0.000 0.452 341 E N -1.433 118.597 120.200 -0.283 0.000 2.102 341 E HA -0.073 4.275 4.350 -0.003 0.000 0.190 341 E C 1.006 177.125 176.600 -0.802 0.000 0.971 341 E CA 0.755 56.831 56.400 -0.540 0.000 0.821 341 E CB 0.263 29.626 29.700 -0.561 0.000 0.777 341 E HN 0.357 nan 8.360 nan 0.000 0.460 342 Y N -0.786 119.406 120.300 -0.180 0.000 2.448 342 Y HA 0.214 4.762 4.550 -0.003 0.000 0.257 342 Y C 0.203 175.794 175.900 -0.514 0.000 1.089 342 Y CA -0.522 57.342 58.100 -0.393 0.000 1.245 342 Y CB 0.352 38.553 38.460 -0.432 0.000 1.282 342 Y HN -0.114 nan 8.280 nan 0.000 0.529 343 N N 1.474 120.039 118.700 -0.225 0.000 2.686 343 N HA -0.135 4.603 4.740 -0.003 0.000 0.261 343 N C -2.862 172.540 175.510 -0.180 0.000 1.001 343 N CA 0.107 53.047 53.050 -0.183 0.000 0.764 343 N CB -0.358 38.041 38.487 -0.147 0.000 0.898 343 N HN 0.148 nan 8.380 nan 0.000 0.544 344 P HA 0.106 nan 4.420 nan 0.000 0.269 344 P C -1.741 175.585 177.300 0.043 0.000 1.209 344 P CA -1.030 62.065 63.100 -0.008 0.000 0.776 344 P CB 0.525 32.285 31.700 0.100 0.000 0.876 345 P HA -0.060 nan 4.420 nan 0.000 0.219 345 P C 0.055 177.406 177.300 0.085 0.000 1.150 345 P CA 1.479 64.631 63.100 0.087 0.000 0.814 345 P CB 0.585 32.357 31.700 0.119 0.000 0.787 346 E N -0.955 119.329 120.200 0.139 0.000 2.340 346 E HA 0.516 4.864 4.350 -0.003 0.000 0.273 346 E C -1.209 175.477 176.600 0.144 0.000 0.891 346 E CA -0.991 55.468 56.400 0.098 0.000 0.757 346 E CB 3.051 32.835 29.700 0.139 0.000 1.231 346 E HN -0.287 nan 8.360 nan 0.000 0.439 347 V N 1.992 121.913 119.914 0.011 0.000 2.823 347 V HA 0.459 4.576 4.120 -0.003 0.000 0.312 347 V C -1.400 174.656 176.094 -0.064 0.000 1.072 347 V CA -0.833 61.523 62.300 0.093 0.000 0.937 347 V CB 1.356 33.218 31.823 0.066 0.000 1.013 347 V HN 0.589 nan 8.190 nan 0.000 0.430 348 Y N 2.524 122.926 120.300 0.170 0.000 2.462 348 Y HA 0.565 5.112 4.550 -0.004 0.000 0.346 348 Y C -0.008 175.991 175.900 0.165 0.000 0.976 348 Y CA -1.023 57.147 58.100 0.116 0.000 1.044 348 Y CB 1.916 40.392 38.460 0.028 0.000 1.230 348 Y HN 0.344 nan 8.280 nan 0.000 0.455 349 I N 3.123 123.905 120.570 0.353 0.000 2.308 349 I HA 0.049 4.217 4.170 -0.003 0.000 0.293 349 I C 1.056 177.322 176.117 0.249 0.000 1.078 349 I CA 0.144 61.618 61.300 0.290 0.000 1.292 349 I CB 0.579 38.786 38.000 0.345 0.000 1.423 349 I HN 0.816 nan 8.210 nan 0.000 0.493 350 T N 2.235 116.877 114.554 0.146 0.000 3.081 350 T HA 0.251 4.599 4.350 -0.003 0.000 0.250 350 T C 0.514 175.220 174.700 0.011 0.000 1.100 350 T CA 0.086 62.167 62.100 -0.032 0.000 1.038 350 T CB 0.337 69.129 68.868 -0.127 0.000 0.962 350 T HN 0.574 nan 8.240 nan 0.000 0.516 351 E N 0.766 120.992 120.200 0.043 0.000 2.388 351 E HA 0.401 4.748 4.350 -0.003 0.000 0.289 351 E C -1.559 174.959 176.600 -0.137 0.000 0.944 351 E CA -0.694 55.735 56.400 0.049 0.000 0.792 351 E CB 1.793 31.537 29.700 0.073 0.000 1.239 351 E HN 0.242 nan 8.360 nan 0.000 0.412 352 N N 1.809 120.429 118.700 -0.133 0.000 2.431 352 N HA 0.600 5.338 4.740 -0.003 0.000 0.275 352 N C -1.223 174.358 175.510 0.117 0.000 1.091 352 N CA -0.201 52.754 53.050 -0.159 0.000 0.922 352 N CB 2.174 40.707 38.487 0.076 0.000 1.666 352 N HN 0.648 nan 8.380 nan 0.000 0.484 353 G N 0.743 109.672 108.800 0.216 0.000 2.320 353 G HA2 0.689 4.647 3.960 -0.003 0.000 0.296 353 G HA3 0.689 4.647 3.960 -0.003 0.000 0.296 353 G C -2.135 172.839 174.900 0.124 0.000 1.306 353 G CA -0.016 45.291 45.100 0.346 0.000 0.836 353 G HN 0.751 nan 8.290 nan 0.000 0.517 354 A N -1.437 121.366 122.820 -0.029 0.000 2.594 354 A HA 0.998 5.316 4.320 -0.003 0.000 0.295 354 A C -0.388 176.687 177.584 -0.847 0.000 1.071 354 A CA 0.242 51.962 52.037 -0.528 0.000 0.685 354 A CB 1.410 19.848 19.000 -0.937 0.000 1.285 354 A HN 2.442 nan 8.150 nan 0.000 0.405 355 A N 0.970 122.951 122.820 -1.399 0.000 2.260 355 A HA 0.814 5.132 4.320 -0.003 0.000 0.314 355 A C -1.098 175.843 177.584 -1.071 0.000 1.257 355 A CA -0.153 51.109 52.037 -1.291 0.000 0.871 355 A CB -0.178 17.932 19.000 -1.483 0.000 1.166 355 A HN 0.761 nan 8.150 nan 0.000 0.522 356 F N 0.186 119.957 119.950 -0.299 0.000 2.603 356 F HA 0.331 4.860 4.527 0.004 0.000 0.317 356 F C -0.036 175.701 175.800 -0.106 0.000 1.066 356 F CA -0.858 57.042 58.000 -0.167 0.000 0.941 356 F CB 1.875 40.811 39.000 -0.108 0.000 1.291 356 F HN 0.500 nan 8.300 nan 0.000 0.472 357 D N 2.080 122.567 120.400 0.145 0.000 2.551 357 D HA 0.049 4.687 4.640 -0.003 0.000 0.223 357 D C -0.689 175.673 176.300 0.104 0.000 1.144 357 D CA 0.185 54.237 54.000 0.087 0.000 1.025 357 D CB -0.040 40.797 40.800 0.061 0.000 1.085 357 D HN 0.368 nan 8.370 nan 0.000 0.506 358 D N 1.177 121.657 120.400 0.132 0.000 2.390 358 D HA 0.098 4.736 4.640 -0.003 0.000 0.249 358 D C 0.670 177.029 176.300 0.099 0.000 1.144 358 D CA 0.039 54.115 54.000 0.127 0.000 0.880 358 D CB 2.004 42.934 40.800 0.218 0.000 1.182 358 D HN 0.082 nan 8.370 nan 0.000 0.451 359 V N -0.683 119.217 119.914 -0.022 0.000 2.735 359 V HA 0.437 4.555 4.120 -0.003 0.000 0.310 359 V C 0.026 175.971 176.094 -0.248 0.000 1.061 359 V CA -1.091 61.150 62.300 -0.100 0.000 0.913 359 V CB 1.753 33.554 31.823 -0.036 0.000 1.005 359 V HN 0.191 nan 8.190 nan 0.000 0.428 360 V N 3.670 123.364 119.914 -0.366 0.000 2.439 360 V HA 0.273 4.391 4.120 -0.003 0.000 0.271 360 V C 0.931 176.923 176.094 -0.170 0.000 1.040 360 V CA 0.339 62.429 62.300 -0.350 0.000 1.002 360 V CB 0.393 31.974 31.823 -0.403 0.000 1.000 360 V HN 1.058 nan 8.190 nan 0.000 0.477 361 S N 3.220 118.844 115.700 -0.126 0.000 2.608 361 S HA 0.083 4.551 4.470 -0.003 0.000 0.261 361 S C 1.342 175.923 174.600 -0.032 0.000 1.314 361 S CA -0.435 57.745 58.200 -0.033 0.000 0.992 361 S CB 0.845 64.089 63.200 0.073 0.000 0.935 361 S HN 0.912 nan 8.310 nan 0.000 0.564 362 E N 0.935 121.132 120.200 -0.005 0.000 2.160 362 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 362 E C 1.065 177.663 176.600 -0.003 0.000 0.991 362 E CA 1.411 57.806 56.400 -0.008 0.000 0.810 362 E CB -0.105 29.595 29.700 -0.002 0.000 0.742 362 E HN 0.711 nan 8.360 nan 0.000 0.466 363 D N -1.024 119.387 120.400 0.019 0.000 2.392 363 D HA -0.057 4.581 4.640 -0.003 0.000 0.228 363 D C 1.279 177.575 176.300 -0.006 0.000 1.003 363 D CA 0.977 54.993 54.000 0.027 0.000 0.917 363 D CB -0.243 40.611 40.800 0.091 0.000 0.890 363 D HN 0.307 nan 8.370 nan 0.000 0.532 364 G N -0.309 108.467 108.800 -0.041 0.000 2.143 364 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.249 364 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.249 364 G C 0.260 175.096 174.900 -0.107 0.000 0.981 364 G CA 0.064 45.123 45.100 -0.068 0.000 0.665 364 G HN 0.453 nan 8.290 nan 0.000 0.528 365 R N -1.150 119.253 120.500 -0.161 0.000 2.828 365 R HA 0.774 5.112 4.340 -0.003 0.000 0.264 365 R C -0.170 175.869 176.300 -0.435 0.000 1.022 365 R CA -1.022 54.907 56.100 -0.283 0.000 1.021 365 R CB 1.779 31.850 30.300 -0.382 0.000 1.163 365 R HN 0.251 nan 8.270 nan 0.000 0.494 366 V N 3.414 123.080 119.914 -0.413 0.000 2.304 366 V HA 0.262 4.379 4.120 -0.003 0.000 0.278 366 V C -0.412 175.508 176.094 -0.290 0.000 1.018 366 V CA -0.725 61.374 62.300 -0.335 0.000 0.814 366 V CB 0.988 32.673 31.823 -0.229 0.000 1.021 366 V HN 0.604 nan 8.190 nan 0.000 0.440 367 H N 4.364 123.412 119.070 -0.036 0.000 2.923 367 H HA 0.178 4.732 4.556 -0.003 0.000 0.251 367 H C 0.004 175.300 175.328 -0.054 0.000 1.741 367 H CA -0.409 55.623 56.048 -0.028 0.000 1.387 367 H CB 0.209 29.952 29.762 -0.032 0.000 1.740 367 H HN 0.747 nan 8.280 nan 0.000 0.544 368 D N 1.429 121.839 120.400 0.018 0.000 2.767 368 D HA -0.034 4.604 4.640 -0.003 0.000 0.241 368 D C 1.198 177.433 176.300 -0.109 0.000 1.187 368 D CA -0.522 53.447 54.000 -0.053 0.000 0.999 368 D CB 0.737 41.523 40.800 -0.024 0.000 1.042 368 D HN 0.190 nan 8.370 nan 0.000 0.510 369 Q N 2.020 121.755 119.800 -0.108 0.000 2.170 369 Q HA -0.240 4.098 4.340 -0.003 0.000 0.203 369 Q C 1.344 177.206 176.000 -0.230 0.000 0.976 369 Q CA 1.948 57.665 55.803 -0.144 0.000 0.858 369 Q CB -0.203 28.472 28.738 -0.105 0.000 0.907 369 Q HN 0.501 nan 8.270 nan 0.000 0.433 370 N N -0.181 118.303 118.700 -0.360 0.000 2.149 370 N HA -0.229 4.509 4.740 -0.003 0.000 0.188 370 N C 1.601 176.806 175.510 -0.510 0.000 1.019 370 N CA 1.787 54.470 53.050 -0.611 0.000 0.857 370 N CB -0.572 37.201 38.487 -1.191 0.000 0.997 370 N HN 0.308 nan 8.380 nan 0.000 0.426 371 R N 0.247 120.542 120.500 -0.343 0.000 2.093 371 R HA 0.212 4.549 4.340 -0.003 0.000 0.224 371 R C 2.124 178.408 176.300 -0.027 0.000 1.101 371 R CA 0.506 56.630 56.100 0.041 0.000 0.979 371 R CB -0.152 30.220 30.300 0.120 0.000 0.877 371 R HN 0.205 nan 8.270 nan 0.000 0.441 372 I N 1.283 121.715 120.570 -0.229 0.000 2.163 372 I HA -0.310 3.857 4.170 -0.003 0.000 0.243 372 I C 1.520 177.345 176.117 -0.488 0.000 1.085 372 I CA 1.507 62.449 61.300 -0.596 0.000 1.347 372 I CB -0.352 37.250 38.000 -0.662 0.000 1.044 372 I HN 0.189 nan 8.210 nan 0.000 0.408 373 D N -0.114 120.148 120.400 -0.231 0.000 2.149 373 D HA -0.237 4.400 4.640 -0.003 0.000 0.198 373 D C 1.884 178.225 176.300 0.067 0.000 0.990 373 D CA 1.330 55.275 54.000 -0.093 0.000 0.839 373 D CB -0.355 40.414 40.800 -0.052 0.000 0.948 373 D HN 0.384 nan 8.370 nan 0.000 0.460 374 Y N 0.831 121.173 120.300 0.069 0.000 2.153 374 Y HA -0.134 4.417 4.550 0.001 0.000 0.289 374 Y C 1.964 178.101 175.900 0.394 0.000 1.127 374 Y CA 0.957 59.238 58.100 0.302 0.000 1.131 374 Y CB -0.404 38.298 38.460 0.405 0.000 0.995 374 Y HN -0.142 nan 8.280 nan 0.000 0.505 375 L N 1.198 122.721 121.223 0.501 0.000 1.989 375 L HA -0.223 4.115 4.340 -0.003 0.000 0.211 375 L C 2.528 179.629 176.870 0.385 0.000 1.071 375 L CA 2.139 57.261 54.840 0.471 0.000 0.749 375 L CB -1.479 40.773 42.059 0.321 0.000 0.890 375 L HN 0.272 nan 8.230 nan 0.000 0.431 376 K N -0.745 119.730 120.400 0.125 0.000 2.044 376 K HA -0.217 4.101 4.320 -0.003 0.000 0.210 376 K C 2.020 178.755 176.600 0.226 0.000 1.049 376 K CA 1.647 58.110 56.287 0.293 0.000 0.927 376 K CB -0.139 32.450 32.500 0.148 0.000 0.713 376 K HN 0.291 nan 8.250 nan 0.000 0.443 377 A N 0.353 123.244 122.820 0.119 0.000 1.908 377 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 377 A C 1.737 179.309 177.584 -0.020 0.000 1.181 377 A CA 1.946 53.986 52.037 0.005 0.000 0.627 377 A CB -0.818 18.113 19.000 -0.115 0.000 0.818 377 A HN 0.508 nan 8.150 nan 0.000 0.445 378 H N -0.760 118.377 119.070 0.112 0.000 2.372 378 H HA 0.159 4.713 4.556 -0.002 0.000 0.301 378 H C 1.910 177.386 175.328 0.246 0.000 1.065 378 H CA 1.327 57.483 56.048 0.180 0.000 1.364 378 H CB -0.141 29.766 29.762 0.241 0.000 1.406 378 H HN 0.415 nan 8.280 nan 0.000 0.521 379 I N 0.197 120.972 120.570 0.341 0.000 2.264 379 I HA -0.237 3.931 4.170 -0.003 0.000 0.248 379 I C 2.616 178.976 176.117 0.405 0.000 1.111 379 I CA 1.366 62.813 61.300 0.246 0.000 1.382 379 I CB -0.488 37.623 38.000 0.185 0.000 1.060 379 I HN 0.392 nan 8.210 nan 0.000 0.418 380 G N -0.090 108.891 108.800 0.301 0.000 2.418 380 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.217 380 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.217 380 G C 1.592 176.666 174.900 0.290 0.000 1.158 380 G CA 0.307 45.562 45.100 0.259 0.000 0.771 380 G HN 0.297 nan 8.290 nan 0.000 0.545 381 Q N 0.314 120.243 119.800 0.215 0.000 2.172 381 Q HA 0.081 4.419 4.340 -0.003 0.000 0.200 381 Q C 2.923 179.092 176.000 0.281 0.000 0.964 381 Q CA 1.154 57.073 55.803 0.192 0.000 0.855 381 Q CB -0.394 28.412 28.738 0.112 0.000 0.918 381 Q HN 0.466 nan 8.270 nan 0.000 0.444 382 A N -0.240 122.774 122.820 0.324 0.000 1.930 382 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 382 A C 1.834 179.550 177.584 0.220 0.000 1.175 382 A CA 1.020 53.252 52.037 0.325 0.000 0.627 382 A CB -0.910 18.358 19.000 0.448 0.000 0.815 382 A HN 0.528 nan 8.150 nan 0.000 0.443 383 W N 0.992 122.310 121.300 0.030 0.000 2.355 383 W HA -0.184 4.473 4.660 -0.004 0.000 0.309 383 W C 2.173 178.563 176.519 -0.215 0.000 1.206 383 W CA 2.172 59.293 57.345 -0.372 0.000 1.284 383 W CB -0.095 29.165 29.460 -0.335 0.000 1.145 383 W HN 0.287 nan 8.180 nan 0.000 0.502 384 K N 0.304 120.746 120.400 0.071 0.000 2.001 384 K HA -0.265 4.053 4.320 -0.003 0.000 0.214 384 K C 2.237 178.792 176.600 -0.075 0.000 1.050 384 K CA 2.311 58.569 56.287 -0.047 0.000 0.934 384 K CB -0.761 31.791 32.500 0.087 0.000 0.718 384 K HN 0.139 nan 8.250 nan 0.000 0.443 385 A N 1.336 124.230 122.820 0.122 0.000 1.903 385 A HA -0.223 4.095 4.320 -0.003 0.000 0.219 385 A C 2.155 179.645 177.584 -0.156 0.000 1.191 385 A CA 2.038 54.073 52.037 -0.004 0.000 0.638 385 A CB -0.801 18.180 19.000 -0.031 0.000 0.823 385 A HN 0.444 nan 8.150 nan 0.000 0.451 386 I N -0.333 120.084 120.570 -0.254 0.000 2.208 386 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 386 I C 2.495 178.368 176.117 -0.407 0.000 1.097 386 I CA 1.361 62.458 61.300 -0.339 0.000 1.363 386 I CB -0.366 37.352 38.000 -0.470 0.000 1.051 386 I HN 0.387 nan 8.210 nan 0.000 0.413 387 Q N 0.722 120.174 119.800 -0.579 0.000 2.224 387 Q HA -0.166 4.172 4.340 -0.003 0.000 0.203 387 Q C 1.206 177.039 176.000 -0.279 0.000 0.970 387 Q CA 1.206 56.696 55.803 -0.522 0.000 0.865 387 Q CB -0.406 27.874 28.738 -0.762 0.000 0.922 387 Q HN 0.627 nan 8.270 nan 0.000 0.445 388 E N -0.417 119.662 120.200 -0.200 0.000 2.419 388 E HA 0.269 4.617 4.350 -0.003 0.000 0.190 388 E C 0.445 176.970 176.600 -0.125 0.000 1.040 388 E CA 0.240 56.568 56.400 -0.120 0.000 0.900 388 E CB 0.322 29.995 29.700 -0.044 0.000 1.054 388 E HN 0.437 nan 8.360 nan 0.000 0.462 389 G N 0.781 109.493 108.800 -0.146 0.000 2.175 389 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.244 389 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.244 389 G C 0.408 175.240 174.900 -0.113 0.000 0.982 389 G CA -0.107 44.921 45.100 -0.121 0.000 0.641 389 G HN 0.191 nan 8.290 nan 0.000 0.527 390 V N 2.766 122.604 119.914 -0.127 0.000 2.485 390 V HA 0.296 4.414 4.120 -0.003 0.000 0.287 390 V C -0.805 175.241 176.094 -0.080 0.000 1.022 390 V CA -0.188 62.046 62.300 -0.110 0.000 1.067 390 V CB 1.092 32.842 31.823 -0.121 0.000 0.967 390 V HN 0.262 nan 8.190 nan 0.000 0.479 391 P HA 0.115 nan 4.420 nan 0.000 0.225 391 P C -0.368 176.900 177.300 -0.052 0.000 1.768 391 P CA -0.398 62.673 63.100 -0.048 0.000 0.943 391 P CB 0.140 31.819 31.700 -0.036 0.000 1.936 392 L N 1.955 123.169 121.223 -0.015 0.000 2.433 392 L HA 0.082 4.420 4.340 -0.003 0.000 0.275 392 L C 1.222 178.109 176.870 0.029 0.000 1.128 392 L CA 0.732 55.591 54.840 0.032 0.000 0.875 392 L CB 0.349 42.516 42.059 0.179 0.000 1.171 392 L HN -0.091 nan 8.230 nan 0.000 0.463 393 K N 3.863 124.050 120.400 -0.354 0.000 2.361 393 K HA 0.442 4.760 4.320 -0.003 0.000 0.194 393 K C 0.496 176.610 176.600 -0.809 0.000 1.032 393 K CA 0.514 56.491 56.287 -0.517 0.000 1.048 393 K CB 0.736 32.777 32.500 -0.766 0.000 0.842 393 K HN 0.745 nan 8.250 nan 0.000 0.526 394 G N 0.173 108.463 108.800 -0.850 0.000 2.601 394 G HA2 0.402 4.360 3.960 -0.003 0.000 0.291 394 G HA3 0.402 4.360 3.960 -0.003 0.000 0.291 394 G C -2.316 172.386 174.900 -0.330 0.000 1.456 394 G CA -0.628 43.893 45.100 -0.965 0.000 0.804 394 G HN 0.018 nan 8.290 nan 0.000 0.499 395 Y N 0.168 120.139 120.300 -0.548 0.000 2.396 395 Y HA 0.737 5.286 4.550 -0.002 0.000 0.332 395 Y C -1.935 173.932 175.900 -0.055 0.000 1.034 395 Y CA -1.396 56.709 58.100 0.009 0.000 1.057 395 Y CB 1.727 40.335 38.460 0.246 0.000 1.220 395 Y HN 0.445 nan 8.280 nan 0.000 0.440 396 F N 5.567 125.334 119.950 -0.305 0.000 2.477 396 F HA 0.540 5.065 4.527 -0.004 0.000 0.335 396 F C -0.556 175.071 175.800 -0.289 0.000 1.130 396 F CA -1.122 56.777 58.000 -0.168 0.000 0.948 396 F CB 1.706 40.633 39.000 -0.122 0.000 1.154 396 F HN 0.205 nan 8.300 nan 0.000 0.439 397 V N 3.721 123.634 119.914 -0.002 0.000 2.530 397 V HA -0.013 4.105 4.120 -0.003 0.000 0.282 397 V C -0.368 175.812 176.094 0.144 0.000 1.048 397 V CA -0.588 61.697 62.300 -0.025 0.000 0.997 397 V CB 0.934 32.635 31.823 -0.203 0.000 0.987 397 V HN 0.745 nan 8.190 nan 0.000 0.477 398 W N 5.935 127.273 121.300 0.064 0.000 2.308 398 W HA 0.578 5.229 4.660 -0.015 0.000 0.311 398 W C -0.136 176.503 176.519 0.200 0.000 1.088 398 W CA -0.107 57.313 57.345 0.125 0.000 1.309 398 W CB 1.523 31.085 29.460 0.171 0.000 1.229 398 W HN 0.617 nan 8.180 nan 0.000 0.427 399 S N 4.352 119.869 115.700 -0.304 0.000 2.627 399 S HA 0.287 4.755 4.470 -0.003 0.000 0.283 399 S C 0.418 174.837 174.600 -0.303 0.000 1.127 399 S CA -0.709 57.068 58.200 -0.705 0.000 0.863 399 S CB 1.471 63.831 63.200 -1.400 0.000 1.121 399 S HN 0.523 nan 8.310 nan 0.000 0.479 400 L N 2.751 123.831 121.223 -0.238 0.000 1.978 400 L HA 0.195 4.533 4.340 -0.003 0.000 0.218 400 L C 0.023 176.802 176.870 -0.151 0.000 1.075 400 L CA 2.086 56.848 54.840 -0.131 0.000 0.767 400 L CB -0.578 41.424 42.059 -0.095 0.000 0.890 400 L HN 0.661 nan 8.230 nan 0.000 0.434 401 L N -0.238 120.863 121.223 -0.203 0.000 2.342 401 L HA 0.359 4.697 4.340 -0.003 0.000 0.271 401 L C -0.442 176.341 176.870 -0.144 0.000 1.008 401 L CA -1.247 53.499 54.840 -0.156 0.000 0.818 401 L CB 1.229 43.211 42.059 -0.130 0.000 1.296 401 L HN -0.089 nan 8.230 nan 0.000 0.427 402 D N 2.038 122.370 120.400 -0.113 0.000 2.472 402 D HA 0.160 4.798 4.640 -0.003 0.000 0.237 402 D C -0.456 175.901 176.300 0.096 0.000 1.141 402 D CA 0.684 54.663 54.000 -0.035 0.000 0.875 402 D CB 0.548 41.236 40.800 -0.188 0.000 1.192 402 D HN 0.662 nan 8.370 nan 0.000 0.450 403 N N -0.526 118.304 118.700 0.217 0.000 3.277 403 N HA 0.231 4.969 4.740 -0.003 0.000 0.278 403 N C -1.351 174.283 175.510 0.206 0.000 1.544 403 N CA -0.922 52.281 53.050 0.255 0.000 0.869 403 N CB 0.166 38.674 38.487 0.036 0.000 1.584 403 N HN 0.201 nan 8.380 nan 0.000 0.564 404 F N 0.869 120.716 119.950 -0.171 0.000 2.502 404 F HA 0.228 4.786 4.527 0.052 0.000 0.361 404 F C 0.733 176.121 175.800 -0.687 0.000 1.157 404 F CA -0.210 57.347 58.000 -0.739 0.000 1.096 404 F CB 0.375 38.912 39.000 -0.772 0.000 1.141 404 F HN 0.652 nan 8.300 nan 0.000 0.579 405 E N 7.310 127.022 120.200 -0.812 0.000 2.392 405 E HA 0.169 4.517 4.350 -0.003 0.000 0.307 405 E C -0.247 175.950 176.600 -0.671 0.000 1.505 405 E CA -0.001 56.035 56.400 -0.608 0.000 1.716 405 E CB -0.516 29.102 29.700 -0.135 0.000 1.450 405 E HN 0.734 nan 8.360 nan 0.000 0.484 406 W N 0.523 121.219 121.300 -1.006 0.000 2.152 406 W HA -0.469 4.173 4.660 -0.029 0.000 0.285 406 W C 1.770 178.000 176.519 -0.483 0.000 1.275 406 W CA 0.660 57.516 57.345 -0.815 0.000 1.220 406 W CB -1.665 27.531 29.460 -0.439 0.000 0.889 406 W HN 0.285 nan 8.180 nan 0.000 0.529 407 A N 0.127 123.179 122.820 0.387 0.000 2.125 407 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 407 A C 1.573 179.222 177.584 0.109 0.000 1.156 407 A CA 1.937 54.199 52.037 0.375 0.000 0.671 407 A CB -0.570 18.747 19.000 0.529 0.000 0.794 407 A HN 0.473 nan 8.150 nan 0.000 0.459 408 E N -0.545 119.647 120.200 -0.012 0.000 2.435 408 E HA 0.195 4.543 4.350 -0.003 0.000 0.195 408 E C 1.484 177.949 176.600 -0.224 0.000 1.029 408 E CA 0.590 56.940 56.400 -0.084 0.000 0.865 408 E CB -0.464 29.198 29.700 -0.064 0.000 0.833 408 E HN 0.644 nan 8.360 nan 0.000 0.510 409 G N 1.339 109.835 108.800 -0.506 0.000 2.574 409 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.282 409 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.282 409 G C 0.304 174.817 174.900 -0.644 0.000 1.257 409 G CA 0.405 45.083 45.100 -0.703 0.000 0.956 409 G HN 0.308 nan 8.290 nan 0.000 0.560 410 Y N 1.672 121.876 120.300 -0.161 0.000 2.553 410 Y HA 0.243 4.809 4.550 0.027 0.000 0.303 410 Y C 2.892 178.753 175.900 -0.064 0.000 1.194 410 Y CA 1.201 59.197 58.100 -0.172 0.000 1.305 410 Y CB -0.056 38.141 38.460 -0.437 0.000 1.045 410 Y HN 0.607 nan 8.280 nan 0.000 0.514 411 S N -1.208 114.497 115.700 0.007 0.000 2.522 411 S HA 0.032 4.500 4.470 -0.003 0.000 0.227 411 S C 0.501 175.091 174.600 -0.016 0.000 0.986 411 S CA 0.075 58.285 58.200 0.015 0.000 0.929 411 S CB 0.003 63.196 63.200 -0.012 0.000 0.769 411 S HN -0.036 nan 8.310 nan 0.000 0.529 412 K N 1.973 122.355 120.400 -0.031 0.000 2.274 412 K HA 0.438 4.756 4.320 -0.003 0.000 0.262 412 K C -0.873 175.734 176.600 0.012 0.000 0.961 412 K CA -0.193 56.052 56.287 -0.070 0.000 0.833 412 K CB 1.604 34.054 32.500 -0.083 0.000 1.102 412 K HN 0.247 nan 8.250 nan 0.000 0.436 413 R N 2.568 123.018 120.500 -0.083 0.000 2.288 413 R HA 0.323 4.661 4.340 -0.003 0.000 0.326 413 R C 0.100 176.336 176.300 -0.106 0.000 0.959 413 R CA -0.266 55.827 56.100 -0.012 0.000 0.834 413 R CB 0.442 30.738 30.300 -0.007 0.000 1.157 413 R HN 0.498 nan 8.270 nan 0.000 0.470 414 F N 0.343 120.293 119.950 -0.001 0.000 2.695 414 F HA 0.219 4.733 4.527 -0.022 0.000 0.303 414 F C 1.695 177.471 175.800 -0.040 0.000 1.091 414 F CA -0.252 57.766 58.000 0.031 0.000 1.300 414 F CB 0.708 39.839 39.000 0.218 0.000 1.071 414 F HN 0.576 nan 8.300 nan 0.000 0.578 415 G N 0.856 109.694 108.800 0.062 0.000 2.569 415 G HA2 0.306 4.264 3.960 -0.003 0.000 0.249 415 G HA3 0.306 4.264 3.960 -0.003 0.000 0.249 415 G C 0.943 175.846 174.900 0.006 0.000 1.216 415 G CA -0.364 44.720 45.100 -0.026 0.000 0.845 415 G HN 0.403 nan 8.290 nan 0.000 0.568 416 I N -1.844 118.714 120.570 -0.020 0.000 3.883 416 I HA 0.338 4.506 4.170 -0.003 0.000 0.326 416 I C -0.367 175.726 176.117 -0.040 0.000 1.283 416 I CA -0.152 61.146 61.300 -0.003 0.000 1.161 416 I CB 0.288 38.295 38.000 0.012 0.000 1.012 416 I HN 0.006 nan 8.210 nan 0.000 0.421 417 V N 1.366 121.249 119.914 -0.050 0.000 2.444 417 V HA 0.297 4.415 4.120 -0.003 0.000 0.294 417 V C -0.835 175.242 176.094 -0.029 0.000 1.022 417 V CA -0.700 61.566 62.300 -0.057 0.000 0.850 417 V CB 1.466 33.239 31.823 -0.083 0.000 0.992 417 V HN 0.197 nan 8.190 nan 0.000 0.426 418 Y N 4.697 124.921 120.300 -0.127 0.000 2.359 418 Y HA 0.480 5.030 4.550 0.001 0.000 0.330 418 Y C -0.068 175.715 175.900 -0.195 0.000 1.143 418 Y CA 0.188 58.202 58.100 -0.143 0.000 1.318 418 Y CB 1.228 39.613 38.460 -0.124 0.000 1.234 418 Y HN 0.403 nan 8.280 nan 0.000 0.522 419 V N 6.487 125.983 119.914 -0.696 0.000 2.407 419 V HA 0.134 4.252 4.120 -0.003 0.000 0.291 419 V C -0.667 174.852 176.094 -0.958 0.000 1.018 419 V CA -1.058 60.833 62.300 -0.683 0.000 0.842 419 V CB 1.451 32.844 31.823 -0.716 0.000 0.996 419 V HN 0.709 nan 8.190 nan 0.000 0.426 420 D N 3.688 123.848 120.400 -0.401 0.000 2.365 420 D HA 0.150 4.788 4.640 -0.003 0.000 0.237 420 D C 0.457 176.601 176.300 -0.259 0.000 1.190 420 D CA -0.061 53.810 54.000 -0.215 0.000 0.867 420 D CB 0.921 41.745 40.800 0.039 0.000 1.050 420 D HN 0.498 nan 8.370 nan 0.000 0.491 421 Y N 1.625 121.842 120.300 -0.139 0.000 2.352 421 Y HA -0.183 4.375 4.550 0.012 0.000 0.292 421 Y C 2.676 178.504 175.900 -0.119 0.000 1.136 421 Y CA 1.072 59.066 58.100 -0.177 0.000 1.227 421 Y CB -0.366 37.928 38.460 -0.277 0.000 0.991 421 Y HN 0.448 nan 8.280 nan 0.000 0.545 422 S N -1.255 114.475 115.700 0.051 0.000 2.423 422 S HA -0.132 4.336 4.470 -0.003 0.000 0.231 422 S C 1.733 176.336 174.600 0.006 0.000 1.014 422 S CA 1.476 59.691 58.200 0.025 0.000 0.965 422 S CB -0.765 62.451 63.200 0.027 0.000 0.785 422 S HN 0.527 nan 8.310 nan 0.000 0.495 423 T N -3.753 110.797 114.554 -0.007 0.000 2.959 423 T HA 0.276 4.624 4.350 -0.003 0.000 0.254 423 T C 0.439 175.122 174.700 -0.028 0.000 1.003 423 T CA 0.156 62.247 62.100 -0.015 0.000 0.950 423 T CB 0.043 68.904 68.868 -0.013 0.000 1.090 423 T HN 0.168 nan 8.240 nan 0.000 0.503 424 Q N -0.182 119.591 119.800 -0.045 0.000 2.489 424 Q HA -0.135 4.203 4.340 -0.003 0.000 0.259 424 Q C -0.142 175.814 176.000 -0.073 0.000 0.934 424 Q CA 0.797 56.562 55.803 -0.063 0.000 1.131 424 Q CB -1.545 27.175 28.738 -0.032 0.000 1.472 424 Q HN 0.560 nan 8.270 nan 0.000 0.560 425 K N 1.383 121.744 120.400 -0.065 0.000 2.350 425 K HA 0.272 4.590 4.320 -0.003 0.000 0.279 425 K C -0.201 176.366 176.600 -0.054 0.000 1.027 425 K CA 0.119 56.378 56.287 -0.046 0.000 0.969 425 K CB 0.541 33.029 32.500 -0.020 0.000 0.954 425 K HN -0.018 nan 8.250 nan 0.000 0.474 426 R N 3.513 123.985 120.500 -0.047 0.000 2.368 426 R HA 0.502 4.840 4.340 -0.003 0.000 0.302 426 R C -0.487 175.806 176.300 -0.013 0.000 1.002 426 R CA -0.207 55.867 56.100 -0.043 0.000 0.929 426 R CB 0.748 31.012 30.300 -0.059 0.000 1.073 426 R HN 0.585 nan 8.270 nan 0.000 0.464 427 I N 2.988 123.569 120.570 0.018 0.000 2.439 427 I HA 0.217 4.384 4.170 -0.003 0.000 0.283 427 I C -0.552 175.540 176.117 -0.042 0.000 1.023 427 I CA -1.098 60.201 61.300 -0.001 0.000 1.100 427 I CB 1.973 39.967 38.000 -0.010 0.000 1.238 427 I HN 0.227 nan 8.210 nan 0.000 0.445 428 V N 7.067 126.911 119.914 -0.116 0.000 2.493 428 V HA -0.000 4.118 4.120 -0.003 0.000 0.292 428 V C 0.740 176.649 176.094 -0.308 0.000 1.016 428 V CA -0.067 62.052 62.300 -0.302 0.000 1.097 428 V CB -0.419 31.035 31.823 -0.615 0.000 0.947 428 V HN 0.651 nan 8.190 nan 0.000 0.479 429 K N 3.370 123.642 120.400 -0.213 0.000 2.138 429 K HA 0.195 4.513 4.320 -0.003 0.000 0.251 429 K C 0.624 177.179 176.600 -0.074 0.000 1.015 429 K CA -0.738 55.485 56.287 -0.107 0.000 0.917 429 K CB 0.554 33.038 32.500 -0.026 0.000 1.021 429 K HN 0.490 nan 8.250 nan 0.000 0.485 430 D N 0.841 121.284 120.400 0.071 0.000 2.133 430 D HA -0.204 4.434 4.640 -0.003 0.000 0.192 430 D C 1.960 178.398 176.300 0.230 0.000 1.001 430 D CA 2.108 56.244 54.000 0.228 0.000 0.844 430 D CB -0.379 40.527 40.800 0.177 0.000 0.944 430 D HN 0.604 nan 8.370 nan 0.000 0.447 431 S N -0.293 115.488 115.700 0.134 0.000 2.383 431 S HA -0.131 4.337 4.470 -0.003 0.000 0.229 431 S C 2.260 177.037 174.600 0.296 0.000 1.030 431 S CA 1.447 59.758 58.200 0.186 0.000 1.002 431 S CB -1.028 62.226 63.200 0.091 0.000 0.829 431 S HN 0.301 nan 8.310 nan 0.000 0.467 432 G N 0.026 108.893 108.800 0.111 0.000 2.408 432 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.217 432 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.217 432 G C 1.186 176.131 174.900 0.075 0.000 1.150 432 G CA 0.806 45.932 45.100 0.043 0.000 0.776 432 G HN 0.569 nan 8.290 nan 0.000 0.542 433 Y N -1.029 119.377 120.300 0.177 0.000 2.220 433 Y HA 0.024 4.573 4.550 -0.002 0.000 0.291 433 Y C 2.443 178.430 175.900 0.145 0.000 1.129 433 Y CA 0.341 58.515 58.100 0.124 0.000 1.161 433 Y CB -0.769 37.749 38.460 0.098 0.000 0.997 433 Y HN 0.389 nan 8.280 nan 0.000 0.522 434 W N -0.454 120.966 121.300 0.199 0.000 2.335 434 W HA -0.338 4.320 4.660 -0.003 0.000 0.311 434 W C 2.353 178.924 176.519 0.087 0.000 1.213 434 W CA 2.154 59.570 57.345 0.120 0.000 1.274 434 W CB -0.979 28.553 29.460 0.120 0.000 1.148 434 W HN 0.168 nan 8.180 nan 0.000 0.498 435 Y N 0.979 121.397 120.300 0.196 0.000 2.224 435 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 435 Y C 2.836 178.577 175.900 -0.266 0.000 1.146 435 Y CA 2.223 60.266 58.100 -0.096 0.000 1.182 435 Y CB -1.184 37.394 38.460 0.196 0.000 0.983 435 Y HN 0.015 nan 8.280 nan 0.000 0.524 436 S N -0.092 115.530 115.700 -0.130 0.000 2.383 436 S HA -0.247 4.221 4.470 -0.003 0.000 0.229 436 S C 2.008 176.420 174.600 -0.314 0.000 1.030 436 S CA 1.797 59.871 58.200 -0.209 0.000 1.002 436 S CB -0.599 62.589 63.200 -0.019 0.000 0.829 436 S HN 0.671 nan 8.310 nan 0.000 0.467 437 N N 0.750 119.260 118.700 -0.317 0.000 2.171 437 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 437 N C 1.802 176.994 175.510 -0.530 0.000 1.021 437 N CA 1.544 54.382 53.050 -0.352 0.000 0.854 437 N CB -0.531 37.778 38.487 -0.298 0.000 0.994 437 N HN 0.337 nan 8.380 nan 0.000 0.426 438 V N -0.305 119.125 119.914 -0.807 0.000 2.490 438 V HA -0.129 3.989 4.120 -0.003 0.000 0.250 438 V C 1.811 177.239 176.094 -1.111 0.000 1.061 438 V CA 1.760 63.474 62.300 -0.976 0.000 1.064 438 V CB -0.511 30.586 31.823 -1.209 0.000 0.670 438 V HN 0.144 nan 8.190 nan 0.000 0.461 439 V N 0.550 119.789 119.914 -1.125 0.000 2.270 439 V HA -0.253 3.865 4.120 -0.003 0.000 0.245 439 V C 2.628 178.456 176.094 -0.443 0.000 1.043 439 V CA 2.615 64.345 62.300 -0.951 0.000 1.014 439 V CB -1.004 30.432 31.823 -0.645 0.000 0.645 439 V HN 0.662 nan 8.190 nan 0.000 0.447 440 K N 0.453 120.649 120.400 -0.339 0.000 2.074 440 K HA -0.250 4.068 4.320 -0.003 0.000 0.209 440 K C 1.675 178.176 176.600 -0.164 0.000 1.048 440 K CA 2.113 58.285 56.287 -0.193 0.000 0.926 440 K CB -0.191 32.209 32.500 -0.167 0.000 0.713 440 K HN 0.466 nan 8.250 nan 0.000 0.444 441 N N 1.030 119.589 118.700 -0.235 0.000 2.398 441 N HA -0.086 4.651 4.740 -0.003 0.000 0.188 441 N C -0.069 175.378 175.510 -0.104 0.000 1.122 441 N CA 0.375 53.326 53.050 -0.165 0.000 0.866 441 N CB -0.150 38.220 38.487 -0.195 0.000 0.970 441 N HN 0.249 nan 8.380 nan 0.000 0.462 442 N N 0.186 118.813 118.700 -0.121 0.000 2.735 442 N HA -0.173 4.565 4.740 -0.003 0.000 0.248 442 N C 0.042 175.664 175.510 0.187 0.000 1.083 442 N CA 1.138 54.278 53.050 0.149 0.000 0.703 442 N CB -1.080 37.574 38.487 0.279 0.000 1.005 442 N HN 0.560 nan 8.380 nan 0.000 0.550 443 G N -2.158 106.556 108.800 -0.143 0.000 2.352 443 G HA2 0.271 4.229 3.960 -0.003 0.000 0.283 443 G HA3 0.271 4.229 3.960 -0.003 0.000 0.283 443 G C -1.374 173.389 174.900 -0.227 0.000 1.308 443 G CA -0.500 44.582 45.100 -0.030 0.000 0.892 443 G HN 0.251 nan 8.290 nan 0.000 0.504 444 L N 0.699 121.843 121.223 -0.131 0.000 2.357 444 L HA 0.436 4.774 4.340 -0.003 0.000 0.273 444 L C 1.368 178.145 176.870 -0.154 0.000 1.080 444 L CA -0.926 53.816 54.840 -0.162 0.000 0.803 444 L CB 1.486 43.504 42.059 -0.068 0.000 1.174 444 L HN 0.584 nan 8.230 nan 0.000 0.443 445 E N 0.721 120.845 120.200 -0.126 0.000 2.107 445 E HA -0.056 4.292 4.350 -0.003 0.000 0.191 445 E C -0.009 176.540 176.600 -0.086 0.000 0.982 445 E CA 0.881 57.222 56.400 -0.098 0.000 0.809 445 E CB 0.034 29.691 29.700 -0.072 0.000 0.756 445 E HN 0.626 nan 8.360 nan 0.000 0.459 446 D N 0.000 120.362 120.400 -0.064 0.000 6.856 446 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 446 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 446 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683