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 2afa_1_E DATA FIRST_RESID 3 DATA SEQUENCE LKWFNTLSHN RWLEQETDRI FNFGKNAVVP TGFGWLGNKG QIKEEXGTHL DATA SEQUENCE WITARXLHVY SVAASXGRPG AYDLVDHGIK AXNGALRDKK YGGWYACVND DATA SEQUENCE QGVVDASKQG YQHFFALLGA ASAVTTGHPE ARKLLDYTIE VIEKYFWSEE DATA SEQUENCE EQXCLESWDE AFSQTEDYRG GNANXHAVEA FLIVYDVTHD KKWLDRALRI DATA SEQUENCE ASVIIHDVAR NGDYRVNEHF DSQWNPIRDY NKDNPAHRFR AYGGTPGHWI DATA SEQUENCE EWGRLXLHLH AALEARFETP PAWLLEDAKG LFHATIRDAW APDGADGFVY DATA SEQUENCE SVXDWDGKPI VRERVRWPIV EAXGTAYALY TLTDDSQYEE WYQKWWDYCI DATA SEQUENCE KYLXDYENGS WWQELDADNK VTTXXXXGKQ DIYHLLHCLV IPRLPLAPGL DATA SEQUENCE APAVAAGLLD INA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.725 176.870 -0.242 0.000 1.165 3 L CA 0.000 54.683 54.840 -0.262 0.000 0.813 3 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 4 K N 0.352 120.722 120.400 -0.049 0.000 2.299 4 K HA 0.256 4.576 4.320 0.000 0.000 0.268 4 K C -0.574 176.162 176.600 0.226 0.000 1.075 4 K CA -0.342 55.965 56.287 0.032 0.000 0.936 4 K CB 0.872 33.416 32.500 0.074 0.000 1.228 4 K HN 0.230 nan 8.250 nan 0.000 0.454 5 W N 1.288 122.440 121.300 -0.247 0.000 3.033 5 W HA 0.199 4.859 4.660 0.000 0.000 0.250 5 W C 0.231 176.678 176.519 -0.121 0.000 1.105 5 W CA -0.547 56.609 57.345 -0.315 0.000 1.655 5 W CB -0.276 28.774 29.460 -0.684 0.000 1.001 5 W HN 0.300 nan 8.180 nan 0.000 0.653 6 F N 2.544 122.552 119.950 0.095 0.000 2.629 6 F HA -0.051 4.476 4.527 0.000 0.000 0.377 6 F C 1.302 177.201 175.800 0.164 0.000 1.101 6 F CA 0.376 58.422 58.000 0.076 0.000 1.301 6 F CB -0.865 38.040 39.000 -0.159 0.000 1.062 6 F HN 0.147 nan 8.300 nan 0.000 0.583 7 N N -0.978 117.986 118.700 0.439 0.000 2.725 7 N HA -0.194 4.546 4.740 0.000 0.000 0.249 7 N C -0.698 174.955 175.510 0.238 0.000 1.103 7 N CA 0.693 53.926 53.050 0.305 0.000 0.707 7 N CB -1.117 37.545 38.487 0.292 0.000 1.043 7 N HN 0.712 nan 8.380 nan 0.000 0.553 8 T N -2.885 111.816 114.554 0.245 0.000 2.829 8 T HA 0.551 4.901 4.350 0.000 0.000 0.280 8 T C 1.112 175.906 174.700 0.156 0.000 0.999 8 T CA -1.035 61.173 62.100 0.180 0.000 0.983 8 T CB 1.916 70.885 68.868 0.168 0.000 0.968 8 T HN 0.067 nan 8.240 nan 0.000 0.446 9 L N 2.122 123.409 121.223 0.107 0.000 2.083 9 L HA -0.101 4.239 4.340 0.000 0.000 0.209 9 L C 3.086 179.991 176.870 0.058 0.000 1.083 9 L CA 1.595 56.482 54.840 0.078 0.000 0.752 9 L CB -0.715 41.379 42.059 0.058 0.000 0.899 9 L HN 0.925 nan 8.230 nan 0.000 0.433 10 S N -1.083 114.648 115.700 0.052 0.000 2.359 10 S HA -0.315 4.155 4.470 0.000 0.000 0.224 10 S C 1.934 176.540 174.600 0.009 0.000 1.035 10 S CA 1.583 59.795 58.200 0.020 0.000 1.018 10 S CB -0.711 62.489 63.200 -0.000 0.000 0.876 10 S HN 0.527 nan 8.310 nan 0.000 0.448 11 H N 2.531 121.549 119.070 -0.086 0.000 2.326 11 H HA 0.080 4.636 4.556 0.000 0.000 0.301 11 H C 1.936 177.275 175.328 0.017 0.000 1.081 11 H CA 1.963 57.922 56.048 -0.150 0.000 1.334 11 H CB -0.634 29.035 29.762 -0.154 0.000 1.385 11 H HN 0.330 nan 8.280 nan 0.000 0.504 12 N N 0.345 119.043 118.700 -0.003 0.000 2.149 12 N HA -0.113 4.627 4.740 0.000 0.000 0.188 12 N C 1.926 177.400 175.510 -0.060 0.000 1.019 12 N CA 1.076 54.108 53.050 -0.030 0.000 0.857 12 N CB -0.222 38.304 38.487 0.064 0.000 0.997 12 N HN 0.383 nan 8.380 nan 0.000 0.426 13 R N -0.967 119.514 120.500 -0.032 0.000 2.081 13 R HA -0.140 4.200 4.340 0.000 0.000 0.235 13 R C 1.964 178.209 176.300 -0.091 0.000 1.131 13 R CA 1.223 57.296 56.100 -0.045 0.000 0.960 13 R CB -0.380 29.909 30.300 -0.019 0.000 0.856 13 R HN 0.360 nan 8.270 nan 0.000 0.436 14 W N 1.469 122.617 121.300 -0.253 0.000 2.355 14 W HA -0.161 4.499 4.660 0.000 0.000 0.309 14 W C 1.668 178.003 176.519 -0.308 0.000 1.206 14 W CA 1.371 58.536 57.345 -0.300 0.000 1.284 14 W CB -0.296 28.909 29.460 -0.425 0.000 1.145 14 W HN -0.033 nan 8.180 nan 0.000 0.502 15 L N 0.162 121.286 121.223 -0.165 0.000 2.012 15 L HA -0.256 4.084 4.340 0.000 0.000 0.210 15 L C 2.495 179.224 176.870 -0.235 0.000 1.073 15 L CA 2.104 56.840 54.840 -0.173 0.000 0.748 15 L CB -1.172 40.854 42.059 -0.055 0.000 0.891 15 L HN 0.090 nan 8.230 nan 0.000 0.431 16 E N 0.066 120.156 120.200 -0.183 0.000 2.085 16 E HA -0.284 4.066 4.350 0.000 0.000 0.194 16 E C 2.213 178.677 176.600 -0.226 0.000 0.994 16 E CA 1.421 57.725 56.400 -0.160 0.000 0.801 16 E CB 0.031 29.679 29.700 -0.087 0.000 0.743 16 E HN 0.485 nan 8.360 nan 0.000 0.453 17 Q N -0.073 119.549 119.800 -0.297 0.000 2.084 17 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 17 Q C 2.075 177.850 176.000 -0.374 0.000 0.978 17 Q CA 1.663 57.277 55.803 -0.315 0.000 0.844 17 Q CB -0.058 28.466 28.738 -0.356 0.000 0.898 17 Q HN 0.189 nan 8.270 nan 0.000 0.426 18 E N 0.008 119.863 120.200 -0.576 0.000 2.150 18 E HA -0.126 4.224 4.350 0.000 0.000 0.193 18 E C 1.672 178.100 176.600 -0.286 0.000 0.985 18 E CA 1.647 57.774 56.400 -0.455 0.000 0.814 18 E CB -0.174 29.138 29.700 -0.647 0.000 0.752 18 E HN 0.208 nan 8.360 nan 0.000 0.466 19 T N 1.040 115.394 114.554 -0.333 0.000 2.720 19 T HA -0.149 4.201 4.350 0.000 0.000 0.268 19 T C 1.199 175.544 174.700 -0.592 0.000 1.037 19 T CA 1.476 63.282 62.100 -0.490 0.000 1.144 19 T CB -0.408 68.161 68.868 -0.497 0.000 0.864 19 T HN 0.228 nan 8.240 nan 0.000 0.444 20 D N 0.563 120.779 120.400 -0.307 0.000 2.144 20 D HA -0.056 4.584 4.640 0.000 0.000 0.199 20 D C 2.273 178.566 176.300 -0.011 0.000 0.984 20 D CA 0.782 54.736 54.000 -0.077 0.000 0.834 20 D CB -0.258 40.543 40.800 0.003 0.000 0.955 20 D HN 0.287 nan 8.370 nan 0.000 0.465 21 R N 0.297 120.762 120.500 -0.058 0.000 2.120 21 R HA -0.109 4.231 4.340 0.000 0.000 0.234 21 R C 2.012 178.345 176.300 0.056 0.000 1.123 21 R CA 0.750 56.861 56.100 0.018 0.000 0.975 21 R CB 0.044 30.349 30.300 0.010 0.000 0.866 21 R HN 0.106 nan 8.270 nan 0.000 0.446 22 I N -0.091 120.454 120.570 -0.041 0.000 2.406 22 I HA -0.171 3.999 4.170 0.000 0.000 0.249 22 I C 1.817 178.030 176.117 0.160 0.000 1.122 22 I CA 0.974 62.265 61.300 -0.014 0.000 1.431 22 I CB -1.052 36.835 38.000 -0.189 0.000 1.087 22 I HN 0.062 nan 8.210 nan 0.000 0.424 23 F N 1.933 121.924 119.950 0.068 0.000 2.134 23 F HA -0.167 4.360 4.527 0.000 0.000 0.299 23 F C 2.383 178.314 175.800 0.219 0.000 1.097 23 F CA 1.000 59.077 58.000 0.129 0.000 1.264 23 F CB -1.456 37.619 39.000 0.126 0.000 1.001 23 F HN 0.180 nan 8.300 nan 0.000 0.479 24 N N -0.241 118.678 118.700 0.365 0.000 2.104 24 N HA -0.217 4.523 4.740 0.000 0.000 0.190 24 N C 1.857 177.505 175.510 0.229 0.000 1.024 24 N CA 1.052 54.249 53.050 0.244 0.000 0.853 24 N CB -0.969 37.625 38.487 0.179 0.000 1.008 24 N HN 0.239 nan 8.380 nan 0.000 0.424 25 F N 1.174 121.189 119.950 0.108 0.000 2.134 25 F HA -0.009 4.518 4.527 0.000 0.000 0.299 25 F C 2.193 178.049 175.800 0.093 0.000 1.097 25 F CA 1.543 59.587 58.000 0.073 0.000 1.264 25 F CB -0.572 38.451 39.000 0.038 0.000 1.001 25 F HN 0.042 nan 8.300 nan 0.000 0.479 26 G N 0.536 109.495 108.800 0.264 0.000 2.443 26 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 26 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 26 G C 1.586 176.577 174.900 0.151 0.000 1.131 26 G CA 0.754 45.976 45.100 0.203 0.000 0.775 26 G HN 0.529 nan 8.290 nan 0.000 0.547 27 K N 0.562 121.035 120.400 0.121 0.000 2.281 27 K HA -0.056 4.264 4.320 0.000 0.000 0.203 27 K C 1.555 178.111 176.600 -0.072 0.000 1.046 27 K CA 1.392 57.654 56.287 -0.041 0.000 0.938 27 K CB -0.490 31.959 32.500 -0.085 0.000 0.737 27 K HN 0.346 nan 8.250 nan 0.000 0.458 28 N N 0.711 119.350 118.700 -0.101 0.000 2.550 28 N HA -0.024 4.716 4.740 0.000 0.000 0.186 28 N C 1.237 176.689 175.510 -0.096 0.000 1.110 28 N CA 0.321 53.293 53.050 -0.129 0.000 0.912 28 N CB 0.055 38.420 38.487 -0.204 0.000 0.968 28 N HN 0.369 nan 8.380 nan 0.000 0.448 29 A N 0.587 123.389 122.820 -0.029 0.000 2.251 29 A HA 0.104 4.424 4.320 0.000 0.000 0.209 29 A C 0.739 178.322 177.584 -0.001 0.000 1.187 29 A CA -0.056 52.008 52.037 0.046 0.000 0.823 29 A CB 0.178 19.269 19.000 0.152 0.000 0.846 29 A HN 0.008 nan 8.150 nan 0.000 0.486 30 V N 2.005 121.827 119.914 -0.153 0.000 2.450 30 V HA 0.258 4.378 4.120 0.000 0.000 0.281 30 V C 0.450 176.343 176.094 -0.335 0.000 1.019 30 V CA 0.318 62.330 62.300 -0.480 0.000 1.062 30 V CB -0.030 31.443 31.823 -0.583 0.000 0.979 30 V HN 0.400 nan 8.190 nan 0.000 0.477 31 V N 3.653 123.390 119.914 -0.294 0.000 3.158 31 V HA 0.603 4.723 4.120 0.000 0.000 0.315 31 V C -2.124 173.955 176.094 -0.025 0.000 1.148 31 V CA -2.048 60.182 62.300 -0.117 0.000 1.042 31 V CB 1.637 33.429 31.823 -0.051 0.000 1.101 31 V HN 0.459 nan 8.190 nan 0.000 0.448 32 P HA -0.097 nan 4.420 nan 0.000 0.215 32 P C 1.444 178.732 177.300 -0.020 0.000 1.157 32 P CA 2.522 65.631 63.100 0.015 0.000 0.868 32 P CB -0.082 31.612 31.700 -0.010 0.000 0.788 33 T N -5.049 109.491 114.554 -0.022 0.000 3.194 33 T HA 0.468 4.818 4.350 0.000 0.000 0.251 33 T C 0.981 175.651 174.700 -0.049 0.000 1.132 33 T CA 0.389 62.469 62.100 -0.034 0.000 1.028 33 T CB -0.254 68.617 68.868 0.005 0.000 0.976 33 T HN 0.279 nan 8.240 nan 0.000 0.535 34 G N 1.104 109.875 108.800 -0.047 0.000 2.174 34 G HA2 0.210 4.171 3.960 0.000 0.000 0.070 34 G HA3 0.210 4.171 3.960 0.000 0.000 0.070 34 G C -1.572 173.144 174.900 -0.307 0.000 1.120 34 G CA -0.955 44.095 45.100 -0.083 0.000 1.194 34 G HN 0.270 nan 8.290 nan 0.000 0.435 35 F N 2.579 122.563 119.950 0.056 0.000 2.427 35 F HA 0.646 5.173 4.527 0.000 0.000 0.348 35 F C 1.117 176.908 175.800 -0.015 0.000 1.125 35 F CA 0.181 58.173 58.000 -0.013 0.000 0.989 35 F CB 1.860 40.825 39.000 -0.058 0.000 1.165 35 F HN 0.713 nan 8.300 nan 0.000 0.442 36 G N 1.630 110.509 108.800 0.133 0.000 2.570 36 G HA2 -0.030 3.930 3.960 0.000 0.000 0.276 36 G HA3 -0.030 3.930 3.960 0.000 0.000 0.276 36 G C -1.406 173.607 174.900 0.188 0.000 1.346 36 G CA -0.395 44.797 45.100 0.153 0.000 1.034 36 G HN 0.672 nan 8.290 nan 0.000 0.512 37 W N 0.939 122.252 121.300 0.022 0.000 2.294 37 W HA 0.520 5.180 4.660 0.000 0.000 0.314 37 W C -0.902 175.627 176.519 0.018 0.000 1.044 37 W CA -0.923 56.426 57.345 0.006 0.000 1.284 37 W CB 0.376 29.860 29.460 0.040 0.000 1.231 37 W HN 0.171 nan 8.180 nan 0.000 0.419 38 L N 6.211 127.505 121.223 0.118 0.000 2.349 38 L HA 0.402 4.743 4.340 0.000 0.000 0.275 38 L C 1.179 178.204 176.870 0.258 0.000 1.115 38 L CA -0.139 54.772 54.840 0.119 0.000 0.820 38 L CB 0.473 42.511 42.059 -0.035 0.000 1.135 38 L HN 0.440 nan 8.230 nan 0.000 0.445 39 G N 1.309 110.260 108.800 0.251 0.000 2.568 39 G HA2 0.130 4.090 3.960 0.000 0.000 0.293 39 G HA3 0.130 4.090 3.960 0.000 0.000 0.293 39 G C 0.446 175.517 174.900 0.286 0.000 1.347 39 G CA -0.579 44.694 45.100 0.288 0.000 1.039 39 G HN 0.796 nan 8.290 nan 0.000 0.523 40 N N -0.455 118.409 118.700 0.273 0.000 2.588 40 N HA -0.080 4.660 4.740 0.000 0.000 0.190 40 N C 0.831 176.456 175.510 0.192 0.000 1.094 40 N CA 0.502 53.704 53.050 0.254 0.000 0.921 40 N CB 0.133 38.825 38.487 0.342 0.000 0.959 40 N HN 0.118 nan 8.380 nan 0.000 0.448 41 K N -0.779 119.745 120.400 0.206 0.000 2.469 41 K HA 0.198 4.518 4.320 0.000 0.000 0.204 41 K C 0.826 177.532 176.600 0.176 0.000 1.047 41 K CA 0.083 56.477 56.287 0.178 0.000 1.072 41 K CB 1.179 33.754 32.500 0.126 0.000 0.863 41 K HN 0.149 nan 8.250 nan 0.000 0.530 42 G N 2.429 111.330 108.800 0.168 0.000 2.176 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 42 G C 0.152 174.936 174.900 -0.194 0.000 0.979 42 G CA 0.492 45.421 45.100 -0.284 0.000 0.641 42 G HN 0.364 nan 8.290 nan 0.000 0.530 43 Q N 0.846 120.631 119.800 -0.025 0.000 2.260 43 Q HA 0.649 4.989 4.340 0.000 0.000 0.238 43 Q C 0.374 176.394 176.000 0.034 0.000 0.948 43 Q CA -0.807 54.993 55.803 -0.005 0.000 0.895 43 Q CB 1.233 29.989 28.738 0.030 0.000 1.218 43 Q HN 0.501 nan 8.270 nan 0.000 0.470 44 I N 1.138 121.727 120.570 0.032 0.000 2.474 44 I HA 0.154 4.324 4.170 0.000 0.000 0.287 44 I C 0.397 176.571 176.117 0.095 0.000 1.048 44 I CA -0.299 61.046 61.300 0.075 0.000 1.383 44 I CB 0.554 38.581 38.000 0.046 0.000 1.412 44 I HN 0.368 nan 8.210 nan 0.000 0.531 45 K N 6.088 126.575 120.400 0.146 0.000 2.296 45 K HA 0.195 4.515 4.320 0.000 0.000 0.257 45 K C 0.555 177.181 176.600 0.044 0.000 1.088 45 K CA -0.260 56.072 56.287 0.075 0.000 0.980 45 K CB 0.913 33.431 32.500 0.030 0.000 1.430 45 K HN 0.532 nan 8.250 nan 0.000 0.441 46 E N 1.624 121.843 120.200 0.030 0.000 2.086 46 E HA -0.222 4.128 4.350 0.000 0.000 0.200 46 E C 0.142 176.743 176.600 0.000 0.000 1.012 46 E CA 1.510 57.922 56.400 0.021 0.000 0.812 46 E CB 0.124 29.831 29.700 0.010 0.000 0.743 46 E HN 0.547 nan 8.360 nan 0.000 0.453 50 T N 1.080 115.685 114.554 0.086 0.000 2.815 50 T HA 0.633 4.983 4.350 0.000 0.000 0.289 50 T C -0.939 173.801 174.700 0.066 0.000 1.000 50 T CA -0.226 61.944 62.100 0.118 0.000 0.958 50 T CB 0.945 69.854 68.868 0.068 0.000 0.944 50 T HN 0.470 nan 8.240 nan 0.000 0.442 51 H N 1.438 120.543 119.070 0.059 0.000 2.496 51 H HA 0.415 4.971 4.556 0.000 0.000 0.342 51 H C 0.924 176.223 175.328 -0.048 0.000 1.170 51 H CA -0.970 55.110 56.048 0.053 0.000 1.274 51 H CB 1.067 30.824 29.762 -0.009 0.000 1.538 51 H HN 0.359 nan 8.280 nan 0.000 0.542 52 L N 2.057 123.374 121.223 0.156 0.000 2.007 52 L HA -0.091 4.249 4.340 0.000 0.000 0.205 52 L C 2.045 178.861 176.870 -0.089 0.000 1.073 52 L CA 1.341 56.193 54.840 0.020 0.000 0.744 52 L CB -0.732 41.346 42.059 0.032 0.000 0.898 52 L HN 0.825 nan 8.230 nan 0.000 0.435 53 W N 0.134 121.315 121.300 -0.197 0.000 2.321 53 W HA -0.220 4.441 4.660 0.000 0.000 0.306 53 W C 2.078 178.314 176.519 -0.472 0.000 1.217 53 W CA 1.393 58.488 57.345 -0.418 0.000 1.257 53 W CB -1.550 27.674 29.460 -0.394 0.000 1.145 53 W HN 0.209 nan 8.180 nan 0.000 0.509 54 I N 1.270 121.164 120.570 -1.127 0.000 2.315 54 I HA -0.235 3.935 4.170 0.000 0.000 0.248 54 I C 2.537 178.350 176.117 -0.507 0.000 1.117 54 I CA 1.928 62.614 61.300 -1.023 0.000 1.404 54 I CB -0.746 36.615 38.000 -1.065 0.000 1.071 54 I HN -0.064 nan 8.210 nan 0.000 0.419 55 T N 0.699 115.090 114.554 -0.272 0.000 2.812 55 T HA -0.069 4.281 4.350 0.000 0.000 0.264 55 T C 2.046 176.658 174.700 -0.147 0.000 1.042 55 T CA 1.360 63.449 62.100 -0.018 0.000 1.140 55 T CB -0.167 68.752 68.868 0.084 0.000 0.870 55 T HN 0.443 nan 8.240 nan 0.000 0.445 56 A N 1.633 124.307 122.820 -0.244 0.000 1.930 56 A HA 0.034 4.354 4.320 0.000 0.000 0.217 56 A C 1.600 179.035 177.584 -0.248 0.000 1.175 56 A CA 0.748 52.641 52.037 -0.240 0.000 0.627 56 A CB -0.312 18.538 19.000 -0.250 0.000 0.815 56 A HN 0.378 nan 8.150 nan 0.000 0.443 60 H N 0.408 119.397 119.070 -0.136 0.000 2.326 60 H HA 0.011 4.567 4.556 0.000 0.000 0.301 60 H C 1.693 176.959 175.328 -0.103 0.000 1.081 60 H CA 2.499 58.497 56.048 -0.083 0.000 1.334 60 H CB 0.230 29.966 29.762 -0.044 0.000 1.385 60 H HN 0.215 nan 8.280 nan 0.000 0.504 61 V N 0.840 120.657 119.914 -0.162 0.000 2.287 61 V HA -0.279 3.841 4.120 0.000 0.000 0.248 61 V C 2.127 177.869 176.094 -0.587 0.000 1.053 61 V CA 1.982 64.074 62.300 -0.347 0.000 1.027 61 V CB -0.910 30.664 31.823 -0.416 0.000 0.646 61 V HN 0.409 nan 8.190 nan 0.000 0.447 62 Y N -0.083 120.074 120.300 -0.239 0.000 2.544 62 Y HA -0.005 4.545 4.550 0.000 0.000 0.286 62 Y C 2.613 178.389 175.900 -0.208 0.000 1.141 62 Y CA 0.739 58.672 58.100 -0.278 0.000 1.299 62 Y CB -0.380 37.956 38.460 -0.206 0.000 1.030 62 Y HN 0.164 nan 8.280 nan 0.000 0.543 63 S N -0.733 114.906 115.700 -0.102 0.000 2.371 63 S HA -0.128 4.342 4.470 0.000 0.000 0.224 63 S C 2.239 176.776 174.600 -0.105 0.000 1.029 63 S CA 1.205 59.370 58.200 -0.059 0.000 0.978 63 S CB -0.518 62.634 63.200 -0.081 0.000 0.833 63 S HN 0.224 nan 8.310 nan 0.000 0.466 64 V N 2.216 122.007 119.914 -0.205 0.000 2.295 64 V HA -0.206 3.914 4.120 0.000 0.000 0.246 64 V C 2.659 178.691 176.094 -0.103 0.000 1.049 64 V CA 1.769 63.987 62.300 -0.135 0.000 1.024 64 V CB -1.193 30.556 31.823 -0.123 0.000 0.648 64 V HN 0.538 nan 8.190 nan 0.000 0.447 65 A N -0.144 122.488 122.820 -0.315 0.000 1.933 65 A HA -0.077 4.243 4.320 0.000 0.000 0.218 65 A C 2.415 179.890 177.584 -0.182 0.000 1.175 65 A CA 1.978 53.703 52.037 -0.520 0.000 0.628 65 A CB -0.697 17.555 19.000 -1.247 0.000 0.814 65 A HN 0.566 nan 8.150 nan 0.000 0.444 66 A N -0.341 122.430 122.820 -0.082 0.000 1.877 66 A HA 0.076 4.397 4.320 0.000 0.000 0.216 66 A C 1.826 179.410 177.584 -0.001 0.000 1.186 66 A CA 1.407 53.452 52.037 0.014 0.000 0.620 66 A CB -0.787 18.290 19.000 0.129 0.000 0.822 66 A HN 0.436 nan 8.150 nan 0.000 0.443 70 R N 1.509 122.021 120.500 0.020 0.000 2.221 70 R HA 0.565 4.905 4.340 0.000 0.000 0.327 70 R C -2.522 173.787 176.300 0.016 0.000 1.033 70 R CA -2.008 54.108 56.100 0.027 0.000 0.887 70 R CB 0.667 30.980 30.300 0.022 0.000 1.057 70 R HN 0.068 nan 8.270 nan 0.000 0.455 71 P HA 0.154 nan 4.420 nan 0.000 0.267 71 P C 0.513 177.819 177.300 0.010 0.000 1.205 71 P CA 0.601 63.711 63.100 0.017 0.000 0.765 71 P CB 1.030 32.738 31.700 0.014 0.000 0.828 72 G N 2.607 111.418 108.800 0.017 0.000 2.258 72 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 72 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 72 G C 1.216 176.090 174.900 -0.043 0.000 1.006 72 G CA 0.462 45.554 45.100 -0.014 0.000 0.620 72 G HN 0.650 nan 8.290 nan 0.000 0.511 73 A N -0.228 122.584 122.820 -0.014 0.000 1.877 73 A HA 0.146 4.466 4.320 0.000 0.000 0.216 73 A C 1.981 179.602 177.584 0.062 0.000 1.186 73 A CA 2.281 54.312 52.037 -0.010 0.000 0.620 73 A CB -0.631 18.373 19.000 0.006 0.000 0.822 73 A HN 1.215 nan 8.150 nan 0.000 0.443 74 Y N 0.886 121.178 120.300 -0.013 0.000 2.256 74 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 74 Y C 1.932 177.861 175.900 0.047 0.000 1.155 74 Y CA 1.840 59.957 58.100 0.029 0.000 1.203 74 Y CB -0.453 38.022 38.460 0.025 0.000 0.980 74 Y HN 0.457 nan 8.280 nan 0.000 0.530 75 D N -0.426 119.983 120.400 0.016 0.000 2.117 75 D HA -0.177 4.463 4.640 0.000 0.000 0.197 75 D C 2.130 178.382 176.300 -0.079 0.000 0.987 75 D CA 1.471 55.439 54.000 -0.054 0.000 0.829 75 D CB -0.244 40.539 40.800 -0.027 0.000 0.961 75 D HN 0.407 nan 8.370 nan 0.000 0.460 76 L N -0.447 120.717 121.223 -0.099 0.000 2.141 76 L HA -0.104 4.236 4.340 0.000 0.000 0.209 76 L C 2.334 179.260 176.870 0.093 0.000 1.094 76 L CA 0.327 55.134 54.840 -0.054 0.000 0.763 76 L CB -0.219 41.629 42.059 -0.352 0.000 0.908 76 L HN 0.037 nan 8.230 nan 0.000 0.437 77 V N -0.090 119.816 119.914 -0.013 0.000 2.358 77 V HA -0.291 3.829 4.120 0.000 0.000 0.246 77 V C 2.169 178.155 176.094 -0.180 0.000 1.047 77 V CA 2.089 64.353 62.300 -0.061 0.000 1.035 77 V CB -0.435 31.324 31.823 -0.107 0.000 0.658 77 V HN 0.452 nan 8.190 nan 0.000 0.452 78 D N -0.637 119.622 120.400 -0.235 0.000 2.117 78 D HA -0.258 4.382 4.640 0.000 0.000 0.197 78 D C 2.185 178.425 176.300 -0.100 0.000 0.987 78 D CA 1.420 55.318 54.000 -0.171 0.000 0.829 78 D CB -0.249 40.511 40.800 -0.067 0.000 0.961 78 D HN 0.545 nan 8.370 nan 0.000 0.460 79 H N -0.639 118.358 119.070 -0.122 0.000 2.421 79 H HA -0.035 4.522 4.556 0.000 0.000 0.298 79 H C 1.903 177.176 175.328 -0.091 0.000 1.087 79 H CA 1.662 57.632 56.048 -0.130 0.000 1.330 79 H CB -0.177 29.467 29.762 -0.196 0.000 1.388 79 H HN 0.300 nan 8.280 nan 0.000 0.526 80 G N 1.023 109.888 108.800 0.108 0.000 2.408 80 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 80 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 80 G C 1.769 176.643 174.900 -0.043 0.000 1.156 80 G CA 0.420 45.616 45.100 0.160 0.000 0.793 80 G HN 0.273 nan 8.290 nan 0.000 0.535 81 I N 1.026 121.512 120.570 -0.140 0.000 2.252 81 I HA -0.071 4.099 4.170 0.000 0.000 0.245 81 I C 2.541 178.589 176.117 -0.114 0.000 1.102 81 I CA 1.158 62.356 61.300 -0.170 0.000 1.385 81 I CB -0.908 36.878 38.000 -0.355 0.000 1.064 81 I HN 0.193 nan 8.210 nan 0.000 0.414 82 K N 0.892 121.203 120.400 -0.149 0.000 2.097 82 K HA -0.028 4.292 4.320 0.000 0.000 0.206 82 K C 1.293 177.813 176.600 -0.132 0.000 1.049 82 K CA 0.957 57.165 56.287 -0.131 0.000 0.933 82 K CB -0.140 32.260 32.500 -0.167 0.000 0.717 82 K HN 0.293 nan 8.250 nan 0.000 0.442 86 G N 0.204 109.038 108.800 0.057 0.000 3.099 86 G HA2 0.626 4.586 3.960 0.000 0.000 0.151 86 G HA3 0.626 4.586 3.960 0.000 0.000 0.151 86 G C 1.083 176.029 174.900 0.076 0.000 1.265 86 G CA 0.392 45.510 45.100 0.031 0.000 0.981 86 G HN 0.064 nan 8.290 nan 0.000 0.601 87 A N -0.495 122.370 122.820 0.075 0.000 1.915 87 A HA -0.124 4.196 4.320 0.000 0.000 0.220 87 A C 2.462 180.195 177.584 0.249 0.000 1.198 87 A CA 2.054 54.169 52.037 0.130 0.000 0.647 87 A CB -0.854 18.196 19.000 0.085 0.000 0.825 87 A HN 0.433 nan 8.150 nan 0.000 0.456 88 L N -1.179 120.187 121.223 0.239 0.000 2.191 88 L HA -0.112 4.228 4.340 0.000 0.000 0.212 88 L C 1.744 178.774 176.870 0.267 0.000 1.103 88 L CA 0.671 55.713 54.840 0.337 0.000 0.769 88 L CB -0.266 41.970 42.059 0.296 0.000 0.908 88 L HN 0.383 nan 8.230 nan 0.000 0.438 89 R N 1.147 121.740 120.500 0.155 0.000 2.347 89 R HA -0.018 4.323 4.340 0.000 0.000 0.304 89 R C -0.290 175.794 176.300 -0.360 0.000 1.072 89 R CA -0.319 55.651 56.100 -0.217 0.000 0.980 89 R CB 0.417 30.613 30.300 -0.173 0.000 0.986 89 R HN -0.083 nan 8.270 nan 0.000 0.448 90 D N 4.404 124.402 120.400 -0.670 0.000 2.383 90 D HA 0.018 4.658 4.640 0.000 0.000 0.245 90 D C 0.020 176.186 176.300 -0.224 0.000 1.263 90 D CA 0.185 53.834 54.000 -0.584 0.000 0.936 90 D CB 0.783 41.235 40.800 -0.580 0.000 1.053 90 D HN 0.511 nan 8.370 nan 0.000 0.507 91 K N 2.480 122.805 120.400 -0.126 0.000 2.555 91 K HA -0.065 4.255 4.320 0.000 0.000 0.193 91 K C 1.583 178.106 176.600 -0.128 0.000 1.032 91 K CA 0.414 56.629 56.287 -0.121 0.000 1.004 91 K CB 0.636 33.084 32.500 -0.086 0.000 0.804 91 K HN 0.251 nan 8.250 nan 0.000 0.496 92 K N -0.427 119.874 120.400 -0.166 0.000 2.172 92 K HA 0.008 4.328 4.320 0.000 0.000 0.203 92 K C 0.835 177.162 176.600 -0.454 0.000 1.040 92 K CA 0.710 56.778 56.287 -0.365 0.000 0.974 92 K CB 0.296 32.473 32.500 -0.537 0.000 0.857 92 K HN 0.028 nan 8.250 nan 0.000 0.464 93 Y N -0.255 120.081 120.300 0.060 0.000 2.442 93 Y HA 0.343 4.893 4.550 0.000 0.000 0.250 93 Y C 0.674 176.672 175.900 0.163 0.000 1.113 93 Y CA 0.188 58.359 58.100 0.118 0.000 1.273 93 Y CB 1.312 39.856 38.460 0.141 0.000 1.138 93 Y HN 0.294 nan 8.280 nan 0.000 0.522 94 G N -0.437 108.474 108.800 0.185 0.000 2.661 94 G HA2 0.366 4.326 3.960 0.000 0.000 0.685 94 G HA3 0.366 4.326 3.960 0.000 0.000 0.685 94 G C 0.159 175.148 174.900 0.149 0.000 1.298 94 G CA -0.575 44.618 45.100 0.156 0.000 0.855 94 G HN 1.052 nan 8.290 nan 0.000 0.560 95 G N -1.056 107.694 108.800 -0.083 0.000 2.645 95 G HA2 0.069 4.029 3.960 0.000 0.000 0.239 95 G HA3 0.069 4.029 3.960 0.000 0.000 0.239 95 G C 0.107 174.726 174.900 -0.468 0.000 1.331 95 G CA 0.537 45.605 45.100 -0.052 0.000 0.890 95 G HN 1.767 nan 8.290 nan 0.000 0.572 96 W N -1.079 120.347 121.300 0.210 0.000 2.844 96 W HA 0.561 5.221 4.660 0.000 0.000 0.340 96 W C -0.639 175.855 176.519 -0.043 0.000 1.093 96 W CA -1.026 56.265 57.345 -0.091 0.000 1.212 96 W CB 1.428 30.787 29.460 -0.169 0.000 1.422 96 W HN 0.485 nan 8.180 nan 0.000 0.515 97 Y N 0.781 121.250 120.300 0.282 0.000 2.397 97 Y HA 0.173 4.723 4.550 0.000 0.000 0.335 97 Y C 1.391 177.395 175.900 0.173 0.000 1.213 97 Y CA 0.369 58.578 58.100 0.183 0.000 1.391 97 Y CB 0.308 38.839 38.460 0.117 0.000 1.293 97 Y HN 0.553 nan 8.280 nan 0.000 0.557 98 A N 1.114 124.121 122.820 0.312 0.000 1.930 98 A HA -0.001 4.319 4.320 0.000 0.000 0.217 98 A C 0.696 178.380 177.584 0.166 0.000 1.175 98 A CA 1.429 53.604 52.037 0.231 0.000 0.627 98 A CB -0.301 18.826 19.000 0.212 0.000 0.815 98 A HN 0.710 nan 8.150 nan 0.000 0.443 99 C N -1.101 118.256 119.300 0.096 0.000 3.090 99 C HA 0.582 5.042 4.460 0.000 0.000 0.347 99 C C -1.192 173.784 174.990 -0.023 0.000 1.147 99 C CA -0.168 58.809 59.018 -0.069 0.000 1.305 99 C CB 0.863 28.422 27.740 -0.301 0.000 1.692 99 C HN 1.117 nan 8.230 nan 0.000 0.506 100 V N 3.400 123.300 119.914 -0.023 0.000 3.147 100 V HA 0.888 5.008 4.120 0.000 0.000 0.306 100 V C -0.997 175.088 176.094 -0.014 0.000 1.209 100 V CA -0.505 61.787 62.300 -0.013 0.000 1.023 100 V CB 1.990 33.846 31.823 0.054 0.000 1.059 100 V HN 1.156 nan 8.190 nan 0.000 0.435 101 N N -0.557 118.132 118.700 -0.020 0.000 3.038 101 N HA 0.490 5.230 4.740 0.000 0.000 0.307 101 N C 0.137 175.641 175.510 -0.010 0.000 1.441 101 N CA -0.428 52.616 53.050 -0.010 0.000 0.772 101 N CB 0.544 39.021 38.487 -0.016 0.000 1.651 101 N HN 0.531 nan 8.380 nan 0.000 0.593 102 D N -0.954 119.441 120.400 -0.008 0.000 2.264 102 D HA -0.108 4.532 4.640 0.000 0.000 0.208 102 D C 0.662 176.953 176.300 -0.015 0.000 0.966 102 D CA 1.249 55.243 54.000 -0.010 0.000 0.864 102 D CB 0.095 40.889 40.800 -0.010 0.000 0.933 102 D HN 0.474 nan 8.370 nan 0.000 0.499 103 Q N -0.251 119.537 119.800 -0.020 0.000 2.403 103 Q HA 0.252 4.592 4.340 0.000 0.000 0.203 103 Q C 0.607 176.586 176.000 -0.035 0.000 0.932 103 Q CA 0.137 55.925 55.803 -0.025 0.000 0.945 103 Q CB 0.706 29.430 28.738 -0.024 0.000 1.045 103 Q HN 0.305 nan 8.270 nan 0.000 0.511 104 G N -1.781 106.994 108.800 -0.041 0.000 2.270 104 G HA2 -0.086 3.874 3.960 0.000 0.000 0.268 104 G HA3 -0.086 3.874 3.960 0.000 0.000 0.268 104 G C -1.500 173.338 174.900 -0.103 0.000 1.312 104 G CA -0.588 44.472 45.100 -0.067 0.000 1.050 104 G HN -0.086 nan 8.290 nan 0.000 0.474 105 V N 0.792 120.596 119.914 -0.182 0.000 2.546 105 V HA 0.434 4.554 4.120 0.000 0.000 0.284 105 V C 1.345 177.341 176.094 -0.163 0.000 1.050 105 V CA 0.148 62.288 62.300 -0.266 0.000 0.981 105 V CB 1.253 32.731 31.823 -0.574 0.000 0.990 105 V HN 0.837 nan 8.190 nan 0.000 0.474 106 V N 1.719 121.563 119.914 -0.118 0.000 3.085 106 V HA 0.221 4.342 4.120 0.000 0.000 0.245 106 V C 0.295 176.356 176.094 -0.056 0.000 1.114 106 V CA 0.768 63.022 62.300 -0.077 0.000 1.108 106 V CB 0.260 32.041 31.823 -0.069 0.000 0.798 106 V HN 0.939 nan 8.190 nan 0.000 0.471 107 D N -0.481 119.895 120.400 -0.040 0.000 2.855 107 D HA 0.543 5.183 4.640 0.000 0.000 0.241 107 D C 0.143 176.481 176.300 0.064 0.000 1.277 107 D CA 0.213 54.223 54.000 0.016 0.000 0.918 107 D CB 2.233 43.064 40.800 0.052 0.000 1.462 107 D HN 0.067 nan 8.370 nan 0.000 0.559 108 A N 2.567 125.426 122.820 0.063 0.000 2.348 108 A HA 0.215 4.535 4.320 0.000 0.000 0.224 108 A C 0.871 178.567 177.584 0.187 0.000 1.227 108 A CA 0.109 52.258 52.037 0.186 0.000 0.885 108 A CB -0.164 18.884 19.000 0.080 0.000 0.933 108 A HN 0.511 nan 8.150 nan 0.000 0.506 109 S N 0.884 116.661 115.700 0.128 0.000 2.568 109 S HA 0.268 4.738 4.470 0.000 0.000 0.282 109 S C -0.263 174.436 174.600 0.165 0.000 1.338 109 S CA -0.133 58.133 58.200 0.110 0.000 1.045 109 S CB 0.529 63.804 63.200 0.124 0.000 0.873 109 S HN 0.182 nan 8.310 nan 0.000 0.516 110 K N 2.919 123.400 120.400 0.135 0.000 2.347 110 K HA 0.286 4.606 4.320 0.000 0.000 0.262 110 K C -0.344 176.543 176.600 0.478 0.000 1.052 110 K CA -0.061 56.391 56.287 0.275 0.000 0.946 110 K CB 1.009 33.458 32.500 -0.086 0.000 1.220 110 K HN 0.715 nan 8.250 nan 0.000 0.450 111 Q N 0.625 120.697 119.800 0.453 0.000 2.278 111 Q HA 0.223 4.563 4.340 0.000 0.000 0.257 111 Q C 1.275 177.423 176.000 0.247 0.000 0.928 111 Q CA -0.355 55.689 55.803 0.401 0.000 0.932 111 Q CB 1.480 30.390 28.738 0.287 0.000 1.221 111 Q HN 0.748 nan 8.270 nan 0.000 0.434 112 G N 2.223 111.208 108.800 0.308 0.000 2.514 112 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 112 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 112 G C 1.209 176.148 174.900 0.065 0.000 1.198 112 G CA 1.461 46.501 45.100 -0.100 0.000 0.780 112 G HN 0.862 nan 8.290 nan 0.000 0.565 113 Y N 0.739 121.233 120.300 0.323 0.000 2.151 113 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 113 Y C 2.691 178.764 175.900 0.287 0.000 1.166 113 Y CA 2.087 60.403 58.100 0.360 0.000 1.163 113 Y CB -0.578 38.086 38.460 0.339 0.000 0.974 113 Y HN 0.296 nan 8.280 nan 0.000 0.511 114 Q N -0.488 118.957 119.800 -0.592 0.000 2.224 114 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 114 Q C 1.969 177.827 176.000 -0.237 0.000 0.970 114 Q CA 1.392 56.920 55.803 -0.458 0.000 0.865 114 Q CB -0.316 28.153 28.738 -0.448 0.000 0.922 114 Q HN 0.759 nan 8.270 nan 0.000 0.445 115 H N -1.001 117.859 119.070 -0.350 0.000 2.415 115 H HA -0.023 4.533 4.556 0.000 0.000 0.297 115 H C 1.693 176.797 175.328 -0.374 0.000 1.048 115 H CA 0.824 56.620 56.048 -0.419 0.000 1.365 115 H CB 0.147 29.422 29.762 -0.812 0.000 1.421 115 H HN 0.222 nan 8.280 nan 0.000 0.533 116 F N -0.055 119.848 119.950 -0.079 0.000 2.293 116 F HA -0.138 4.389 4.527 0.000 0.000 0.300 116 F C 2.152 177.827 175.800 -0.208 0.000 1.086 116 F CA 0.653 58.587 58.000 -0.111 0.000 1.375 116 F CB -0.559 38.354 39.000 -0.146 0.000 1.045 116 F HN 0.042 nan 8.300 nan 0.000 0.516 117 F N -0.151 119.750 119.950 -0.083 0.000 2.325 117 F HA -0.013 4.514 4.527 0.000 0.000 0.299 117 F C 2.349 177.980 175.800 -0.282 0.000 1.090 117 F CA 0.706 58.568 58.000 -0.229 0.000 1.392 117 F CB -0.898 37.924 39.000 -0.297 0.000 1.053 117 F HN -0.067 nan 8.300 nan 0.000 0.521 118 A N -0.421 122.291 122.820 -0.180 0.000 1.897 118 A HA -0.126 4.194 4.320 0.000 0.000 0.215 118 A C 2.096 179.523 177.584 -0.263 0.000 1.181 118 A CA 1.241 53.027 52.037 -0.418 0.000 0.620 118 A CB -1.025 17.452 19.000 -0.872 0.000 0.821 118 A HN 0.293 nan 8.150 nan 0.000 0.443 119 L N -0.503 120.634 121.223 -0.144 0.000 2.012 119 L HA -0.151 4.190 4.340 0.000 0.000 0.210 119 L C 2.297 179.131 176.870 -0.061 0.000 1.073 119 L CA 2.145 56.951 54.840 -0.057 0.000 0.748 119 L CB -0.700 41.404 42.059 0.074 0.000 0.891 119 L HN 0.404 nan 8.230 nan 0.000 0.431 120 L N -0.263 120.928 121.223 -0.054 0.000 1.989 120 L HA -0.047 4.293 4.340 0.000 0.000 0.211 120 L C 2.360 179.234 176.870 0.006 0.000 1.071 120 L CA 2.255 57.069 54.840 -0.043 0.000 0.749 120 L CB -1.554 40.439 42.059 -0.110 0.000 0.890 120 L HN 0.292 nan 8.230 nan 0.000 0.431 121 G N -1.007 107.782 108.800 -0.019 0.000 2.476 121 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 121 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 121 G C 1.588 176.471 174.900 -0.028 0.000 1.164 121 G CA 1.138 46.234 45.100 -0.005 0.000 0.768 121 G HN 0.709 nan 8.290 nan 0.000 0.560 122 A N 1.232 124.012 122.820 -0.067 0.000 1.858 122 A HA 0.256 4.576 4.320 0.000 0.000 0.216 122 A C 2.877 180.439 177.584 -0.035 0.000 1.190 122 A CA 2.472 54.478 52.037 -0.052 0.000 0.617 122 A CB -1.006 17.966 19.000 -0.047 0.000 0.827 122 A HN 0.913 nan 8.150 nan 0.000 0.443 123 A N -0.571 122.220 122.820 -0.048 0.000 1.908 123 A HA -0.117 4.203 4.320 0.000 0.000 0.218 123 A C 2.440 180.014 177.584 -0.017 0.000 1.181 123 A CA 2.293 54.297 52.037 -0.055 0.000 0.627 123 A CB -0.866 18.084 19.000 -0.083 0.000 0.818 123 A HN 0.470 nan 8.150 nan 0.000 0.445 124 S N -0.403 115.313 115.700 0.026 0.000 2.387 124 S HA 0.081 4.551 4.470 0.000 0.000 0.226 124 S C 2.263 176.863 174.600 -0.001 0.000 1.026 124 S CA 0.902 59.121 58.200 0.030 0.000 0.972 124 S CB -0.379 62.876 63.200 0.092 0.000 0.814 124 S HN 0.798 nan 8.310 nan 0.000 0.477 125 A N 1.180 123.999 122.820 -0.002 0.000 1.972 125 A HA -0.038 4.282 4.320 0.000 0.000 0.219 125 A C 2.262 179.865 177.584 0.033 0.000 1.169 125 A CA 1.233 53.270 52.037 -0.001 0.000 0.635 125 A CB -0.817 18.159 19.000 -0.041 0.000 0.810 125 A HN 0.338 nan 8.150 nan 0.000 0.446 126 V N 0.774 120.698 119.914 0.016 0.000 2.407 126 V HA -0.254 3.866 4.120 0.000 0.000 0.248 126 V C 2.982 179.093 176.094 0.029 0.000 1.055 126 V CA 2.414 64.729 62.300 0.025 0.000 1.049 126 V CB -1.378 30.441 31.823 -0.008 0.000 0.662 126 V HN 0.863 nan 8.190 nan 0.000 0.455 127 T N -1.553 113.008 114.554 0.012 0.000 2.897 127 T HA -0.214 4.136 4.350 0.000 0.000 0.271 127 T C 1.736 176.455 174.700 0.031 0.000 1.084 127 T CA 1.858 63.963 62.100 0.008 0.000 1.123 127 T CB -0.735 68.130 68.868 -0.005 0.000 0.865 127 T HN 0.654 nan 8.240 nan 0.000 0.496 128 T N -2.016 112.582 114.554 0.073 0.000 3.067 128 T HA 0.375 4.725 4.350 0.000 0.000 0.261 128 T C 2.006 176.779 174.700 0.122 0.000 1.110 128 T CA 0.808 62.979 62.100 0.119 0.000 1.113 128 T CB -0.710 68.314 68.868 0.259 0.000 0.917 128 T HN 1.035 nan 8.240 nan 0.000 0.499 129 G N 1.086 109.958 108.800 0.119 0.000 2.159 129 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 129 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 129 G C 0.008 175.011 174.900 0.172 0.000 0.977 129 G CA 0.213 45.371 45.100 0.097 0.000 0.652 129 G HN 0.922 nan 8.290 nan 0.000 0.531 130 H N 2.394 121.580 119.070 0.192 0.000 3.094 130 H HA 0.110 4.666 4.556 0.000 0.000 0.320 130 H C -0.286 175.108 175.328 0.110 0.000 1.000 130 H CA -0.056 56.127 56.048 0.226 0.000 1.413 130 H CB 1.298 31.139 29.762 0.132 0.000 1.405 130 H HN 0.208 nan 8.280 nan 0.000 0.586 131 P HA -0.139 nan 4.420 nan 0.000 0.223 131 P C 0.641 178.049 177.300 0.180 0.000 1.144 131 P CA 1.080 64.222 63.100 0.069 0.000 0.783 131 P CB 0.521 32.197 31.700 -0.040 0.000 0.771 132 E N -0.930 119.522 120.200 0.420 0.000 2.460 132 E HA 0.155 4.505 4.350 0.000 0.000 0.200 132 E C 2.037 178.720 176.600 0.138 0.000 1.011 132 E CA 0.350 56.895 56.400 0.242 0.000 0.912 132 E CB -0.185 29.650 29.700 0.224 0.000 0.953 132 E HN 0.148 nan 8.360 nan 0.000 0.494 133 A N 1.855 124.768 122.820 0.154 0.000 1.873 133 A HA -0.250 4.070 4.320 0.000 0.000 0.218 133 A C 2.240 179.860 177.584 0.060 0.000 1.193 133 A CA 2.096 54.167 52.037 0.057 0.000 0.629 133 A CB -0.421 18.624 19.000 0.075 0.000 0.826 133 A HN 0.086 nan 8.150 nan 0.000 0.447 134 R N 0.323 120.865 120.500 0.071 0.000 2.127 134 R HA -0.100 4.240 4.340 0.000 0.000 0.238 134 R C 1.932 178.274 176.300 0.070 0.000 1.134 134 R CA 2.113 58.246 56.100 0.055 0.000 0.975 134 R CB -0.410 29.919 30.300 0.048 0.000 0.865 134 R HN 0.631 nan 8.270 nan 0.000 0.447 135 K N -0.397 120.051 120.400 0.080 0.000 2.155 135 K HA -0.098 4.222 4.320 0.000 0.000 0.203 135 K C 1.879 178.559 176.600 0.133 0.000 1.052 135 K CA 1.146 57.489 56.287 0.092 0.000 0.948 135 K CB -0.257 32.287 32.500 0.074 0.000 0.728 135 K HN 0.104 nan 8.250 nan 0.000 0.448 136 L N 1.463 122.761 121.223 0.126 0.000 2.056 136 L HA -0.123 4.217 4.340 0.000 0.000 0.207 136 L C 2.070 179.063 176.870 0.205 0.000 1.078 136 L CA 1.300 56.251 54.840 0.185 0.000 0.749 136 L CB -0.501 41.623 42.059 0.108 0.000 0.901 136 L HN 0.087 nan 8.230 nan 0.000 0.433 137 L N -0.470 120.819 121.223 0.111 0.000 2.046 137 L HA -0.193 4.147 4.340 0.000 0.000 0.208 137 L C 2.083 179.014 176.870 0.101 0.000 1.077 137 L CA 1.882 56.762 54.840 0.068 0.000 0.747 137 L CB -1.069 40.993 42.059 0.004 0.000 0.896 137 L HN 0.329 nan 8.230 nan 0.000 0.432 138 D N -1.203 119.272 120.400 0.124 0.000 2.092 138 D HA -0.280 4.360 4.640 0.000 0.000 0.193 138 D C 2.033 178.446 176.300 0.190 0.000 0.994 138 D CA 1.946 56.029 54.000 0.139 0.000 0.828 138 D CB -0.442 40.434 40.800 0.127 0.000 0.963 138 D HN 0.491 nan 8.370 nan 0.000 0.450 139 Y N 2.062 122.429 120.300 0.112 0.000 2.145 139 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 139 Y C 2.392 178.412 175.900 0.201 0.000 1.145 139 Y CA 1.879 60.053 58.100 0.123 0.000 1.148 139 Y CB -0.696 37.833 38.460 0.115 0.000 0.981 139 Y HN -0.112 nan 8.280 nan 0.000 0.507 140 T N 1.344 116.005 114.554 0.179 0.000 2.720 140 T HA -0.222 4.128 4.350 0.000 0.000 0.268 140 T C 2.070 176.837 174.700 0.113 0.000 1.037 140 T CA 2.073 64.298 62.100 0.207 0.000 1.144 140 T CB -0.546 68.451 68.868 0.214 0.000 0.864 140 T HN 0.389 nan 8.240 nan 0.000 0.444 141 I N 0.781 121.417 120.570 0.110 0.000 2.335 141 I HA -0.181 3.990 4.170 0.000 0.000 0.251 141 I C 2.662 178.871 176.117 0.153 0.000 1.129 141 I CA 1.364 62.770 61.300 0.176 0.000 1.402 141 I CB -0.334 37.789 38.000 0.206 0.000 1.069 141 I HN 0.372 nan 8.210 nan 0.000 0.424 142 E N 0.185 120.410 120.200 0.042 0.000 2.028 142 E HA -0.175 4.175 4.350 0.000 0.000 0.191 142 E C 2.320 178.850 176.600 -0.116 0.000 0.988 142 E CA 1.391 57.772 56.400 -0.033 0.000 0.799 142 E CB -0.024 29.650 29.700 -0.044 0.000 0.755 142 E HN 0.268 nan 8.360 nan 0.000 0.447 143 V N 1.890 121.677 119.914 -0.211 0.000 2.332 143 V HA -0.273 3.847 4.120 0.000 0.000 0.248 143 V C 2.277 178.429 176.094 0.097 0.000 1.055 143 V CA 1.207 63.424 62.300 -0.138 0.000 1.038 143 V CB -0.430 31.333 31.823 -0.100 0.000 0.651 143 V HN 0.282 nan 8.190 nan 0.000 0.450 144 I N 0.271 120.978 120.570 0.228 0.000 2.113 144 I HA -0.206 3.965 4.170 0.000 0.000 0.238 144 I C 2.524 178.856 176.117 0.359 0.000 1.070 144 I CA 1.703 63.238 61.300 0.393 0.000 1.332 144 I CB -1.305 36.955 38.000 0.433 0.000 1.044 144 I HN 0.438 nan 8.210 nan 0.000 0.402 145 E N 0.294 120.651 120.200 0.262 0.000 2.333 145 E HA -0.231 4.119 4.350 0.000 0.000 0.198 145 E C 2.024 178.639 176.600 0.025 0.000 1.007 145 E CA 0.712 57.244 56.400 0.220 0.000 0.845 145 E CB -0.011 29.774 29.700 0.141 0.000 0.766 145 E HN 0.414 nan 8.360 nan 0.000 0.507 146 K N -0.523 119.758 120.400 -0.198 0.000 2.284 146 K HA -0.028 4.292 4.320 0.000 0.000 0.198 146 K C 0.516 176.551 176.600 -0.942 0.000 1.048 146 K CA 0.673 56.587 56.287 -0.621 0.000 0.987 146 K CB 0.454 32.401 32.500 -0.921 0.000 0.800 146 K HN 0.072 nan 8.250 nan 0.000 0.486 147 Y N -2.516 117.540 120.300 -0.408 0.000 2.515 147 Y HA 0.230 4.780 4.550 0.000 0.000 0.267 147 Y C 0.588 176.180 175.900 -0.513 0.000 1.058 147 Y CA -0.549 57.098 58.100 -0.755 0.000 1.231 147 Y CB 0.695 38.183 38.460 -1.620 0.000 1.350 147 Y HN -0.069 nan 8.280 nan 0.000 0.554 148 F N -2.148 118.002 119.950 0.333 0.000 2.740 148 F HA 0.208 4.735 4.527 0.000 0.000 0.304 148 F C 0.562 176.738 175.800 0.626 0.000 1.098 148 F CA -0.466 57.807 58.000 0.454 0.000 1.258 148 F CB 0.491 39.594 39.000 0.173 0.000 1.061 148 F HN -0.008 nan 8.300 nan 0.000 0.598 149 W N 2.114 123.723 121.300 0.516 0.000 2.314 149 W HA 0.513 5.173 4.660 0.000 0.000 0.310 149 W C -0.556 176.136 176.519 0.288 0.000 1.075 149 W CA -0.804 56.818 57.345 0.462 0.000 1.253 149 W CB 1.480 31.203 29.460 0.438 0.000 1.238 149 W HN -0.284 nan 8.180 nan 0.000 0.440 150 S N 3.905 119.345 115.700 -0.433 0.000 2.465 150 S HA 0.025 4.495 4.470 0.000 0.000 0.279 150 S C 0.795 174.960 174.600 -0.726 0.000 1.201 150 S CA -0.080 57.888 58.200 -0.387 0.000 1.053 150 S CB 1.339 64.437 63.200 -0.171 0.000 0.953 150 S HN 0.662 nan 8.310 nan 0.000 0.488 151 E N 3.037 123.021 120.200 -0.360 0.000 2.285 151 E HA -0.073 4.277 4.350 0.000 0.000 0.194 151 E C 1.895 178.403 176.600 -0.154 0.000 0.997 151 E CA 1.036 57.311 56.400 -0.209 0.000 0.845 151 E CB 0.113 29.807 29.700 -0.011 0.000 0.782 151 E HN 0.823 nan 8.360 nan 0.000 0.491 152 E N 0.462 120.583 120.200 -0.131 0.000 2.076 152 E HA -0.184 4.166 4.350 0.000 0.000 0.190 152 E C 1.467 178.004 176.600 -0.104 0.000 0.979 152 E CA 1.136 57.488 56.400 -0.080 0.000 0.807 152 E CB -0.303 29.374 29.700 -0.037 0.000 0.761 152 E HN 0.369 nan 8.360 nan 0.000 0.454 153 E N 0.262 120.373 120.200 -0.147 0.000 2.250 153 E HA -0.015 4.335 4.350 0.000 0.000 0.192 153 E C 0.080 176.494 176.600 -0.310 0.000 0.986 153 E CA -0.028 56.277 56.400 -0.159 0.000 0.849 153 E CB 0.192 29.872 29.700 -0.034 0.000 0.797 153 E HN 0.081 nan 8.360 nan 0.000 0.482 157 L N 1.407 123.007 121.223 0.628 0.000 2.454 157 L HA 0.397 4.738 4.340 0.000 0.000 0.256 157 L C 1.344 178.575 176.870 0.602 0.000 1.136 157 L CA 0.018 55.159 54.840 0.502 0.000 0.804 157 L CB 0.683 43.009 42.059 0.444 0.000 1.181 157 L HN 0.868 nan 8.230 nan 0.000 0.469 158 E N 0.309 120.774 120.200 0.441 0.000 2.079 158 E HA 0.024 4.374 4.350 0.000 0.000 0.191 158 E C -0.114 176.826 176.600 0.568 0.000 0.961 158 E CA 0.732 57.433 56.400 0.502 0.000 0.823 158 E CB 0.499 30.481 29.700 0.471 0.000 0.789 158 E HN 0.676 nan 8.360 nan 0.000 0.459 159 S N -2.873 113.085 115.700 0.429 0.000 2.643 159 S HA 0.602 5.073 4.470 0.000 0.000 0.266 159 S C -1.617 173.115 174.600 0.220 0.000 1.130 159 S CA -1.111 57.388 58.200 0.499 0.000 0.817 159 S CB 0.456 63.888 63.200 0.388 0.000 1.107 159 S HN 0.159 nan 8.310 nan 0.000 0.471 160 W N 0.617 121.978 121.300 0.101 0.000 3.042 160 W HA 0.535 5.195 4.660 0.000 0.000 0.342 160 W C -0.864 175.560 176.519 -0.158 0.000 1.240 160 W CA -0.380 56.930 57.345 -0.058 0.000 1.166 160 W CB 0.629 29.998 29.460 -0.152 0.000 1.469 160 W HN 0.880 nan 8.180 nan 0.000 0.579 161 D N 0.215 120.663 120.400 0.080 0.000 2.377 161 D HA 0.034 4.674 4.640 0.000 0.000 0.245 161 D C 0.848 176.997 176.300 -0.250 0.000 1.196 161 D CA -0.193 53.776 54.000 -0.051 0.000 0.962 161 D CB 1.029 41.805 40.800 -0.040 0.000 1.127 161 D HN 0.666 nan 8.370 nan 0.000 0.471 162 E N 0.525 120.597 120.200 -0.214 0.000 2.055 162 E HA -0.306 4.044 4.350 0.000 0.000 0.209 162 E C 1.825 178.069 176.600 -0.594 0.000 1.036 162 E CA 1.941 58.175 56.400 -0.278 0.000 0.849 162 E CB -0.375 29.286 29.700 -0.066 0.000 0.767 162 E HN 0.609 nan 8.360 nan 0.000 0.461 163 A N -0.429 121.964 122.820 -0.712 0.000 2.259 163 A HA -0.075 4.245 4.320 0.000 0.000 0.212 163 A C 0.439 177.800 177.584 -0.372 0.000 1.178 163 A CA 0.836 52.264 52.037 -1.016 0.000 0.734 163 A CB -0.729 17.763 19.000 -0.847 0.000 0.774 163 A HN 0.572 nan 8.150 nan 0.000 0.481 164 F N -1.167 118.582 119.950 -0.335 0.000 3.093 164 F HA -0.297 4.230 4.527 0.000 0.000 0.287 164 F C 1.859 177.659 175.800 -0.000 0.000 0.882 164 F CA 0.772 58.543 58.000 -0.382 0.000 1.063 164 F CB -2.289 36.012 39.000 -1.165 0.000 1.097 164 F HN 0.403 nan 8.300 nan 0.000 0.604 165 S N -1.331 114.482 115.700 0.189 0.000 2.406 165 S HA -0.012 4.458 4.470 0.000 0.000 0.224 165 S C 0.765 175.534 174.600 0.281 0.000 1.030 165 S CA 0.932 59.252 58.200 0.199 0.000 0.958 165 S CB 0.318 63.555 63.200 0.063 0.000 0.811 165 S HN 0.598 nan 8.310 nan 0.000 0.489 166 Q N 0.480 120.426 119.800 0.243 0.000 2.285 166 Q HA 0.448 4.788 4.340 0.000 0.000 0.269 166 Q C -1.467 174.421 176.000 -0.186 0.000 1.030 166 Q CA -0.385 55.447 55.803 0.048 0.000 0.788 166 Q CB 2.116 30.856 28.738 0.004 0.000 1.266 166 Q HN 0.211 nan 8.270 nan 0.000 0.438 167 T N 2.432 116.571 114.554 -0.692 0.000 2.845 167 T HA 0.158 4.508 4.350 0.000 0.000 0.288 167 T C -0.423 173.992 174.700 -0.475 0.000 0.980 167 T CA -0.334 61.091 62.100 -1.125 0.000 1.071 167 T CB 0.932 68.686 68.868 -1.855 0.000 0.941 167 T HN 0.712 nan 8.240 nan 0.000 0.487 168 E N 3.031 123.053 120.200 -0.295 0.000 2.452 168 E HA -0.078 4.272 4.350 0.000 0.000 0.261 168 E C -0.359 176.212 176.600 -0.048 0.000 0.987 168 E CA 0.077 56.428 56.400 -0.082 0.000 0.926 168 E CB 0.387 30.111 29.700 0.040 0.000 0.934 168 E HN 0.616 nan 8.360 nan 0.000 0.452 169 D N 3.974 124.375 120.400 0.003 0.000 2.801 169 D HA 0.082 4.722 4.640 0.000 0.000 0.232 169 D C -1.563 174.795 176.300 0.097 0.000 1.128 169 D CA 0.200 54.206 54.000 0.009 0.000 1.003 169 D CB -0.263 40.544 40.800 0.011 0.000 1.110 169 D HN 0.325 nan 8.370 nan 0.000 0.477 170 Y N 0.204 120.458 120.300 -0.077 0.000 2.552 170 Y HA 0.495 5.046 4.550 0.000 0.000 0.337 170 Y C -1.685 174.123 175.900 -0.154 0.000 1.094 170 Y CA -1.160 56.891 58.100 -0.082 0.000 1.028 170 Y CB 1.126 39.586 38.460 0.000 0.000 1.321 170 Y HN -0.182 nan 8.280 nan 0.000 0.456 171 R N 3.324 123.290 120.500 -0.890 0.000 2.532 171 R HA 0.653 4.993 4.340 0.000 0.000 0.297 171 R C -0.761 175.016 176.300 -0.872 0.000 0.984 171 R CA -0.754 54.826 56.100 -0.866 0.000 0.884 171 R CB 1.680 30.997 30.300 -1.638 0.000 1.182 171 R HN 0.939 nan 8.270 nan 0.000 0.442 172 G N -0.446 108.197 108.800 -0.262 0.000 2.498 172 G HA2 0.465 4.425 3.960 0.000 0.000 0.312 172 G HA3 0.465 4.425 3.960 0.000 0.000 0.312 172 G C 0.537 175.576 174.900 0.232 0.000 1.230 172 G CA -0.489 44.638 45.100 0.045 0.000 0.968 172 G HN 0.490 nan 8.290 nan 0.000 0.481 173 G N -0.479 108.492 108.800 0.285 0.000 2.494 173 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 173 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 173 G C 1.300 176.363 174.900 0.271 0.000 1.140 173 G CA 0.733 46.050 45.100 0.361 0.000 0.801 173 G HN 0.615 nan 8.290 nan 0.000 0.536 174 N N 0.810 119.565 118.700 0.092 0.000 2.216 174 N HA -0.054 4.686 4.740 0.000 0.000 0.183 174 N C 2.490 177.984 175.510 -0.026 0.000 1.017 174 N CA 0.967 53.938 53.050 -0.131 0.000 0.861 174 N CB -0.047 38.354 38.487 -0.143 0.000 0.986 174 N HN 0.229 nan 8.380 nan 0.000 0.428 175 A N 0.659 123.587 122.820 0.181 0.000 1.930 175 A HA -0.044 4.276 4.320 0.000 0.000 0.217 175 A C 1.141 178.725 177.584 -0.000 0.000 1.175 175 A CA 0.788 53.006 52.037 0.302 0.000 0.627 175 A CB -0.421 18.875 19.000 0.492 0.000 0.815 175 A HN 0.355 nan 8.150 nan 0.000 0.443 179 A N 0.971 123.242 122.820 -0.915 0.000 1.872 179 A HA 0.006 4.326 4.320 0.000 0.000 0.214 179 A C 2.286 179.135 177.584 -1.225 0.000 1.187 179 A CA 1.711 52.834 52.037 -1.523 0.000 0.614 179 A CB -0.601 17.157 19.000 -2.068 0.000 0.826 179 A HN 0.075 nan 8.150 nan 0.000 0.442 180 V N 0.411 119.851 119.914 -0.791 0.000 2.332 180 V HA -0.295 3.825 4.120 0.000 0.000 0.248 180 V C 2.553 178.483 176.094 -0.273 0.000 1.055 180 V CA 2.403 64.452 62.300 -0.418 0.000 1.038 180 V CB -0.706 30.946 31.823 -0.285 0.000 0.651 180 V HN 0.798 nan 8.190 nan 0.000 0.450 181 E N 0.304 120.297 120.200 -0.344 0.000 2.051 181 E HA -0.243 4.107 4.350 0.000 0.000 0.192 181 E C 2.217 178.733 176.600 -0.140 0.000 0.991 181 E CA 1.577 57.845 56.400 -0.220 0.000 0.799 181 E CB -0.230 29.327 29.700 -0.239 0.000 0.748 181 E HN 0.557 nan 8.360 nan 0.000 0.449 182 A N 0.527 123.244 122.820 -0.172 0.000 1.898 182 A HA -0.112 4.208 4.320 0.000 0.000 0.216 182 A C 1.923 179.576 177.584 0.115 0.000 1.181 182 A CA 1.011 53.023 52.037 -0.042 0.000 0.620 182 A CB -0.740 18.260 19.000 0.001 0.000 0.819 182 A HN 0.350 nan 8.150 nan 0.000 0.442 183 F N 0.219 120.124 119.950 -0.076 0.000 2.154 183 F HA -0.148 4.379 4.527 0.000 0.000 0.301 183 F C 2.093 177.907 175.800 0.023 0.000 1.087 183 F CA 0.575 58.570 58.000 -0.008 0.000 1.274 183 F CB -1.198 37.860 39.000 0.097 0.000 1.009 183 F HN 0.115 nan 8.300 nan 0.000 0.485 184 L N -0.679 120.662 121.223 0.197 0.000 2.046 184 L HA -0.245 4.095 4.340 0.000 0.000 0.208 184 L C 2.381 179.336 176.870 0.143 0.000 1.077 184 L CA 0.807 55.737 54.840 0.151 0.000 0.747 184 L CB -0.478 41.616 42.059 0.058 0.000 0.896 184 L HN 0.028 nan 8.230 nan 0.000 0.432 185 I N -1.231 119.371 120.570 0.053 0.000 2.406 185 I HA -0.148 4.022 4.170 0.000 0.000 0.249 185 I C 2.530 178.609 176.117 -0.062 0.000 1.122 185 I CA 0.981 62.285 61.300 0.007 0.000 1.431 185 I CB -0.995 37.008 38.000 0.005 0.000 1.087 185 I HN 0.039 nan 8.210 nan 0.000 0.424 186 V N 0.773 120.600 119.914 -0.145 0.000 2.407 186 V HA -0.316 3.804 4.120 0.000 0.000 0.248 186 V C 2.472 178.405 176.094 -0.268 0.000 1.055 186 V CA 1.825 63.895 62.300 -0.384 0.000 1.049 186 V CB -0.984 30.277 31.823 -0.936 0.000 0.662 186 V HN 0.341 nan 8.190 nan 0.000 0.455 187 Y N 1.672 121.876 120.300 -0.160 0.000 2.114 187 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 187 Y C 2.382 178.267 175.900 -0.025 0.000 1.143 187 Y CA 1.994 60.123 58.100 0.047 0.000 1.135 187 Y CB -0.513 38.038 38.460 0.152 0.000 0.980 187 Y HN 0.320 nan 8.280 nan 0.000 0.499 188 D N -0.303 120.027 120.400 -0.116 0.000 2.221 188 D HA -0.130 4.510 4.640 0.000 0.000 0.204 188 D C 1.729 177.772 176.300 -0.427 0.000 0.982 188 D CA 1.816 55.656 54.000 -0.267 0.000 0.857 188 D CB -0.260 40.505 40.800 -0.058 0.000 0.934 188 D HN 0.432 nan 8.370 nan 0.000 0.475 189 V N -2.012 117.714 119.914 -0.314 0.000 3.271 189 V HA 0.307 4.427 4.120 0.000 0.000 0.327 189 V C 1.179 177.120 176.094 -0.255 0.000 1.389 189 V CA 0.802 62.941 62.300 -0.267 0.000 1.156 189 V CB 0.179 31.909 31.823 -0.156 0.000 1.103 189 V HN 0.145 nan 8.190 nan 0.000 0.453 190 T N -5.406 108.955 114.554 -0.322 0.000 3.417 190 T HA 0.152 4.503 4.350 0.000 0.000 0.279 190 T C 0.798 175.450 174.700 -0.079 0.000 0.918 190 T CA 0.794 62.813 62.100 -0.135 0.000 1.005 190 T CB -0.015 68.868 68.868 0.025 0.000 1.212 190 T HN 0.314 nan 8.240 nan 0.000 0.510 191 H N 1.505 120.455 119.070 -0.199 0.000 2.958 191 H HA -0.091 4.465 4.556 0.000 0.000 0.274 191 H C -0.427 174.937 175.328 0.058 0.000 1.184 191 H CA 0.952 56.834 56.048 -0.277 0.000 1.143 191 H CB -1.909 27.721 29.762 -0.220 0.000 1.297 191 H HN 0.566 nan 8.280 nan 0.000 0.356 192 D N 1.134 121.718 120.400 0.306 0.000 2.338 192 D HA 0.051 4.692 4.640 0.000 0.000 0.255 192 D C 1.429 177.883 176.300 0.257 0.000 1.237 192 D CA -0.029 54.111 54.000 0.235 0.000 0.883 192 D CB 0.557 41.499 40.800 0.238 0.000 1.087 192 D HN 0.372 nan 8.370 nan 0.000 0.485 193 K N 4.129 124.629 120.400 0.165 0.000 2.127 193 K HA -0.251 4.069 4.320 0.000 0.000 0.208 193 K C 1.868 178.445 176.600 -0.038 0.000 1.047 193 K CA 1.683 58.046 56.287 0.126 0.000 0.927 193 K CB 0.104 32.632 32.500 0.047 0.000 0.716 193 K HN 0.477 nan 8.250 nan 0.000 0.450 194 K N -0.655 119.612 120.400 -0.223 0.000 2.113 194 K HA -0.202 4.118 4.320 0.000 0.000 0.208 194 K C 1.776 178.035 176.600 -0.568 0.000 1.047 194 K CA 1.947 57.962 56.287 -0.454 0.000 0.928 194 K CB -0.682 31.410 32.500 -0.680 0.000 0.716 194 K HN 0.309 nan 8.250 nan 0.000 0.446 195 W N 1.021 122.186 121.300 -0.224 0.000 2.358 195 W HA -0.088 4.572 4.660 0.000 0.000 0.303 195 W C 2.189 178.578 176.519 -0.217 0.000 1.208 195 W CA -0.064 57.077 57.345 -0.339 0.000 1.274 195 W CB -0.338 29.039 29.460 -0.138 0.000 1.138 195 W HN 0.089 nan 8.180 nan 0.000 0.515 196 L N 0.418 121.615 121.223 -0.044 0.000 2.072 196 L HA -0.138 4.202 4.340 0.000 0.000 0.205 196 L C 1.861 178.663 176.870 -0.113 0.000 1.079 196 L CA 1.941 56.643 54.840 -0.230 0.000 0.752 196 L CB -0.902 40.748 42.059 -0.681 0.000 0.906 196 L HN -0.158 nan 8.230 nan 0.000 0.436 197 D N -0.432 119.898 120.400 -0.117 0.000 2.123 197 D HA -0.193 4.447 4.640 0.000 0.000 0.196 197 D C 2.276 178.569 176.300 -0.012 0.000 0.992 197 D CA 1.198 55.162 54.000 -0.060 0.000 0.833 197 D CB -0.118 40.641 40.800 -0.069 0.000 0.954 197 D HN 0.345 nan 8.370 nan 0.000 0.455 198 R N 0.680 121.125 120.500 -0.092 0.000 2.096 198 R HA -0.042 4.298 4.340 0.000 0.000 0.235 198 R C 2.310 178.721 176.300 0.185 0.000 1.127 198 R CA 1.133 57.190 56.100 -0.071 0.000 0.968 198 R CB -0.204 29.742 30.300 -0.590 0.000 0.861 198 R HN 0.107 nan 8.270 nan 0.000 0.440 199 A N 1.302 124.259 122.820 0.228 0.000 1.841 199 A HA -0.129 4.191 4.320 0.000 0.000 0.214 199 A C 2.161 179.851 177.584 0.178 0.000 1.195 199 A CA 1.056 53.227 52.037 0.223 0.000 0.611 199 A CB -0.646 18.458 19.000 0.174 0.000 0.835 199 A HN 0.188 nan 8.150 nan 0.000 0.443 200 L N -0.810 120.493 121.223 0.134 0.000 2.129 200 L HA -0.239 4.102 4.340 0.000 0.000 0.212 200 L C 2.791 179.813 176.870 0.252 0.000 1.087 200 L CA 1.778 56.732 54.840 0.190 0.000 0.757 200 L CB -0.364 41.768 42.059 0.122 0.000 0.896 200 L HN 0.491 nan 8.230 nan 0.000 0.434 201 R N 0.740 121.350 120.500 0.183 0.000 2.062 201 R HA -0.147 4.193 4.340 0.000 0.000 0.231 201 R C 2.065 178.434 176.300 0.115 0.000 1.136 201 R CA 1.694 57.884 56.100 0.149 0.000 0.948 201 R CB -0.555 29.863 30.300 0.196 0.000 0.845 201 R HN 0.122 nan 8.270 nan 0.000 0.430 202 I N 1.142 121.815 120.570 0.172 0.000 2.208 202 I HA -0.202 3.968 4.170 0.000 0.000 0.245 202 I C 2.289 178.472 176.117 0.110 0.000 1.097 202 I CA 1.727 63.098 61.300 0.118 0.000 1.363 202 I CB -1.579 36.528 38.000 0.179 0.000 1.051 202 I HN 0.369 nan 8.210 nan 0.000 0.413 203 A N 1.094 124.056 122.820 0.238 0.000 1.898 203 A HA -0.180 4.140 4.320 0.000 0.000 0.216 203 A C 2.501 180.173 177.584 0.146 0.000 1.181 203 A CA 2.101 54.310 52.037 0.286 0.000 0.620 203 A CB -0.843 18.438 19.000 0.468 0.000 0.819 203 A HN 0.558 nan 8.150 nan 0.000 0.442 204 S N -0.557 115.198 115.700 0.092 0.000 2.442 204 S HA -0.080 4.390 4.470 0.000 0.000 0.236 204 S C 1.634 176.081 174.600 -0.255 0.000 1.007 204 S CA 1.396 59.404 58.200 -0.320 0.000 0.965 204 S CB -0.613 62.410 63.200 -0.295 0.000 0.773 204 S HN 0.235 nan 8.310 nan 0.000 0.504 205 V N 1.733 121.526 119.914 -0.202 0.000 2.326 205 V HA 0.109 4.229 4.120 0.000 0.000 0.237 205 V C 2.432 178.369 176.094 -0.262 0.000 1.044 205 V CA 1.299 63.442 62.300 -0.261 0.000 1.035 205 V CB -0.626 30.976 31.823 -0.368 0.000 0.675 205 V HN 0.419 nan 8.190 nan 0.000 0.470 206 I N -0.241 120.146 120.570 -0.305 0.000 2.394 206 I HA -0.180 3.990 4.170 0.000 0.000 0.251 206 I C 2.039 177.926 176.117 -0.383 0.000 1.136 206 I CA 1.237 62.342 61.300 -0.325 0.000 1.425 206 I CB -0.083 37.660 38.000 -0.428 0.000 1.079 206 I HN 0.269 nan 8.210 nan 0.000 0.425 207 I N -0.624 119.720 120.570 -0.377 0.000 2.962 207 I HA -0.112 4.058 4.170 0.000 0.000 0.246 207 I C 2.485 178.526 176.117 -0.127 0.000 1.091 207 I CA 1.202 62.339 61.300 -0.272 0.000 1.469 207 I CB -1.558 36.344 38.000 -0.162 0.000 1.324 207 I HN 0.146 nan 8.210 nan 0.000 0.461 208 H N 1.110 120.049 119.070 -0.219 0.000 2.456 208 H HA -0.136 4.420 4.556 0.000 0.000 0.296 208 H C 1.773 176.903 175.328 -0.329 0.000 1.079 208 H CA 1.950 57.811 56.048 -0.312 0.000 1.322 208 H CB 0.148 29.438 29.762 -0.787 0.000 1.388 208 H HN 0.261 nan 8.280 nan 0.000 0.538 209 D N -1.202 118.994 120.400 -0.339 0.000 2.454 209 D HA -0.063 4.577 4.640 0.000 0.000 0.247 209 D C 2.283 178.410 176.300 -0.289 0.000 1.143 209 D CA 1.150 54.948 54.000 -0.336 0.000 0.972 209 D CB -0.207 40.447 40.800 -0.243 0.000 1.070 209 D HN 0.196 nan 8.370 nan 0.000 0.433 210 V N 2.104 121.896 119.914 -0.203 0.000 2.220 210 V HA -0.244 3.876 4.120 0.000 0.000 0.242 210 V C 2.716 178.658 176.094 -0.252 0.000 1.041 210 V CA 2.527 64.726 62.300 -0.168 0.000 0.990 210 V CB -1.286 30.533 31.823 -0.007 0.000 0.634 210 V HN 0.393 nan 8.190 nan 0.000 0.452 211 A N -0.030 122.638 122.820 -0.253 0.000 1.929 211 A HA -0.385 3.936 4.320 0.000 0.000 0.221 211 A C 2.389 179.705 177.584 -0.447 0.000 1.211 211 A CA 2.931 54.777 52.037 -0.317 0.000 0.657 211 A CB -0.835 17.981 19.000 -0.308 0.000 0.827 211 A HN 0.549 nan 8.150 nan 0.000 0.462 212 R N -0.532 119.647 120.500 -0.536 0.000 2.105 212 R HA -0.129 4.211 4.340 0.000 0.000 0.239 212 R C 1.209 177.087 176.300 -0.703 0.000 1.135 212 R CA 1.622 57.155 56.100 -0.945 0.000 0.967 212 R CB -0.291 29.595 30.300 -0.690 0.000 0.861 212 R HN 0.566 nan 8.270 nan 0.000 0.442 213 N N -0.431 117.994 118.700 -0.459 0.000 2.461 213 N HA -0.022 4.719 4.740 0.000 0.000 0.188 213 N C 0.393 175.734 175.510 -0.281 0.000 1.134 213 N CA 0.918 53.768 53.050 -0.333 0.000 0.878 213 N CB 0.915 39.238 38.487 -0.273 0.000 0.972 213 N HN 0.316 nan 8.380 nan 0.000 0.456 214 G N 0.252 108.863 108.800 -0.314 0.000 4.433 214 G HA2 0.100 4.060 3.960 0.000 0.000 0.304 214 G HA3 0.100 4.060 3.960 0.000 0.000 0.304 214 G C -0.346 174.437 174.900 -0.194 0.000 1.254 214 G CA -0.348 44.611 45.100 -0.235 0.000 0.999 214 G HN -0.020 nan 8.290 nan 0.000 0.576 215 D N -0.242 120.039 120.400 -0.198 0.000 2.911 215 D HA -0.242 4.399 4.640 0.000 0.000 0.227 215 D C 0.144 176.444 176.300 0.001 0.000 1.164 215 D CA 1.124 55.089 54.000 -0.057 0.000 0.782 215 D CB -1.617 39.199 40.800 0.026 0.000 1.094 215 D HN 0.687 nan 8.370 nan 0.000 0.425 216 Y N -2.280 117.903 120.300 -0.195 0.000 4.032 216 Y HA -0.314 4.236 4.550 0.000 0.000 0.230 216 Y C 0.819 176.280 175.900 -0.732 0.000 1.202 216 Y CA 0.804 58.703 58.100 -0.335 0.000 1.878 216 Y CB -1.558 36.765 38.460 -0.228 0.000 1.586 216 Y HN 0.183 nan 8.280 nan 0.000 0.673 217 R N 0.594 120.713 120.500 -0.636 0.000 2.215 217 R HA 0.468 4.808 4.340 0.000 0.000 0.336 217 R C -0.220 175.719 176.300 -0.601 0.000 0.996 217 R CA -0.770 54.675 56.100 -1.092 0.000 0.847 217 R CB 1.252 31.375 30.300 -0.295 0.000 1.127 217 R HN -0.034 nan 8.270 nan 0.000 0.465 218 V N 4.098 123.508 119.914 -0.841 0.000 2.485 218 V HA -0.072 4.048 4.120 0.000 0.000 0.287 218 V C 0.926 177.112 176.094 0.154 0.000 1.022 218 V CA 0.032 62.203 62.300 -0.214 0.000 1.067 218 V CB 0.305 32.101 31.823 -0.045 0.000 0.967 218 V HN 0.722 nan 8.190 nan 0.000 0.479 219 N N 4.693 123.435 118.700 0.071 0.000 2.458 219 N HA 0.095 4.835 4.740 0.000 0.000 0.270 219 N C 0.586 176.096 175.510 0.000 0.000 1.102 219 N CA -0.510 52.564 53.050 0.039 0.000 0.967 219 N CB 1.225 39.495 38.487 -0.361 0.000 1.078 219 N HN 0.638 nan 8.380 nan 0.000 0.471 220 E N 1.886 122.016 120.200 -0.117 0.000 2.216 220 E HA 0.022 4.372 4.350 0.000 0.000 0.192 220 E C -0.208 176.151 176.600 -0.401 0.000 0.973 220 E CA 0.809 57.064 56.400 -0.241 0.000 0.851 220 E CB 0.201 29.611 29.700 -0.484 0.000 0.804 220 E HN 0.635 nan 8.360 nan 0.000 0.477 221 H N -0.246 118.710 119.070 -0.191 0.000 2.476 221 H HA 0.401 4.958 4.556 0.000 0.000 0.328 221 H C -0.488 174.453 175.328 -0.646 0.000 1.073 221 H CA -0.361 55.443 56.048 -0.406 0.000 1.229 221 H CB 0.379 29.887 29.762 -0.423 0.000 1.432 221 H HN -0.154 nan 8.280 nan 0.000 0.477 222 F N 0.998 120.647 119.950 -0.503 0.000 2.603 222 F HA 0.161 4.688 4.527 0.000 0.000 0.317 222 F C 0.375 175.862 175.800 -0.520 0.000 1.066 222 F CA -1.133 56.605 58.000 -0.436 0.000 0.941 222 F CB 1.365 40.048 39.000 -0.528 0.000 1.291 222 F HN 0.462 nan 8.300 nan 0.000 0.472 223 D N -1.100 119.213 120.400 -0.145 0.000 2.423 223 D HA 0.210 4.850 4.640 0.000 0.000 0.255 223 D C 1.005 177.136 176.300 -0.282 0.000 1.174 223 D CA -0.340 53.569 54.000 -0.152 0.000 1.008 223 D CB 0.389 41.160 40.800 -0.049 0.000 1.101 223 D HN 0.428 nan 8.370 nan 0.000 0.516 224 S N -0.936 114.645 115.700 -0.198 0.000 2.465 224 S HA -0.227 4.243 4.470 0.000 0.000 0.241 224 S C 1.115 175.616 174.600 -0.165 0.000 1.000 224 S CA 0.716 58.788 58.200 -0.214 0.000 0.964 224 S CB -0.492 62.647 63.200 -0.102 0.000 0.763 224 S HN 0.519 nan 8.310 nan 0.000 0.512 225 Q N -0.637 119.112 119.800 -0.085 0.000 2.246 225 Q HA 0.176 4.517 4.340 0.000 0.000 0.202 225 Q C -0.629 175.463 176.000 0.153 0.000 0.883 225 Q CA -0.255 55.570 55.803 0.038 0.000 0.952 225 Q CB -0.861 27.900 28.738 0.038 0.000 1.078 225 Q HN 0.746 nan 8.270 nan 0.000 0.493 226 W N 1.753 123.058 121.300 0.010 0.000 5.158 226 W HA -0.205 4.455 4.660 0.000 0.000 0.393 226 W C -0.593 176.018 176.519 0.154 0.000 1.508 226 W CA 0.111 57.474 57.345 0.031 0.000 0.901 226 W CB -1.940 27.460 29.460 -0.100 0.000 2.676 226 W HN 0.063 nan 8.180 nan 0.000 1.392 227 N N 0.733 119.577 118.700 0.241 0.000 2.372 227 N HA 0.386 5.126 4.740 0.000 0.000 0.291 227 N C -2.403 173.141 175.510 0.057 0.000 1.024 227 N CA -1.704 51.438 53.050 0.154 0.000 0.873 227 N CB 1.455 39.973 38.487 0.052 0.000 1.206 227 N HN -0.337 nan 8.380 nan 0.000 0.486 228 P HA 0.073 nan 4.420 nan 0.000 0.265 228 P C -0.145 177.006 177.300 -0.249 0.000 1.193 228 P CA 0.122 62.956 63.100 -0.444 0.000 0.765 228 P CB 0.568 32.003 31.700 -0.442 0.000 0.823 229 I N 4.360 124.800 120.570 -0.216 0.000 2.661 229 I HA 0.164 4.334 4.170 0.000 0.000 0.292 229 I C 1.541 177.743 176.117 0.142 0.000 1.189 229 I CA -0.370 60.939 61.300 0.016 0.000 1.123 229 I CB -0.012 38.069 38.000 0.135 0.000 1.709 229 I HN 0.327 nan 8.210 nan 0.000 0.566 230 R N 2.746 123.269 120.500 0.039 0.000 2.133 230 R HA -0.226 4.114 4.340 0.000 0.000 0.245 230 R C 1.226 177.862 176.300 0.560 0.000 1.137 230 R CA 2.254 58.459 56.100 0.174 0.000 0.947 230 R CB -0.760 29.445 30.300 -0.159 0.000 0.865 230 R HN 0.636 nan 8.270 nan 0.000 0.437 231 D N -1.296 119.343 120.400 0.399 0.000 2.378 231 D HA -0.148 4.492 4.640 0.000 0.000 0.227 231 D C 0.404 176.921 176.300 0.362 0.000 1.012 231 D CA -0.091 54.154 54.000 0.407 0.000 0.905 231 D CB -0.611 40.300 40.800 0.186 0.000 0.895 231 D HN 0.213 nan 8.370 nan 0.000 0.532 232 Y N 1.862 122.321 120.300 0.265 0.000 2.881 232 Y HA -0.163 4.387 4.550 0.000 0.000 0.335 232 Y C 0.855 176.827 175.900 0.120 0.000 1.263 232 Y CA 1.012 59.178 58.100 0.110 0.000 1.572 232 Y CB -0.202 38.245 38.460 -0.023 0.000 1.237 232 Y HN 0.138 nan 8.280 nan 0.000 0.568 233 N N 2.394 120.900 118.700 -0.324 0.000 2.778 233 N HA -0.362 4.378 4.740 0.000 0.000 0.249 233 N C 1.275 176.686 175.510 -0.165 0.000 1.069 233 N CA 0.924 53.849 53.050 -0.210 0.000 0.831 233 N CB -0.492 37.987 38.487 -0.014 0.000 1.142 233 N HN 0.722 nan 8.380 nan 0.000 0.573 234 K N 0.787 121.021 120.400 -0.276 0.000 2.360 234 K HA -0.145 4.175 4.320 0.000 0.000 0.201 234 K C 0.544 176.899 176.600 -0.408 0.000 1.046 234 K CA 1.532 57.414 56.287 -0.675 0.000 0.940 234 K CB 0.172 32.353 32.500 -0.532 0.000 0.748 234 K HN 0.269 nan 8.250 nan 0.000 0.465 235 D N -0.196 120.047 120.400 -0.262 0.000 2.354 235 D HA -0.009 4.631 4.640 0.000 0.000 0.209 235 D C -0.106 176.091 176.300 -0.171 0.000 1.015 235 D CA 0.559 54.445 54.000 -0.191 0.000 0.867 235 D CB 0.202 40.905 40.800 -0.162 0.000 0.933 235 D HN 0.292 nan 8.370 nan 0.000 0.520 236 N N 0.949 119.528 118.700 -0.201 0.000 2.696 236 N HA 0.131 4.871 4.740 0.000 0.000 0.308 236 N C -2.087 173.435 175.510 0.021 0.000 1.915 236 N CA -1.160 51.764 53.050 -0.209 0.000 0.906 236 N CB 1.742 39.787 38.487 -0.737 0.000 1.284 236 N HN -0.128 nan 8.380 nan 0.000 0.488 237 P HA -0.242 nan 4.420 nan 0.000 0.215 237 P C 1.309 178.736 177.300 0.211 0.000 1.163 237 P CA 1.362 64.538 63.100 0.128 0.000 0.894 237 P CB 0.302 32.040 31.700 0.063 0.000 0.791 238 A N -1.821 121.120 122.820 0.203 0.000 2.119 238 A HA -0.118 4.202 4.320 0.000 0.000 0.217 238 A C 0.509 178.211 177.584 0.197 0.000 1.153 238 A CA 0.603 52.742 52.037 0.169 0.000 0.692 238 A CB -1.605 17.451 19.000 0.093 0.000 0.799 238 A HN 0.247 nan 8.150 nan 0.000 0.458 239 H N 0.155 119.292 119.070 0.112 0.000 3.187 239 H HA 0.160 4.716 4.556 0.000 0.000 0.286 239 H C 1.344 176.789 175.328 0.195 0.000 0.944 239 H CA 0.280 56.412 56.048 0.140 0.000 1.429 239 H CB 0.473 30.323 29.762 0.148 0.000 1.483 239 H HN 0.226 nan 8.280 nan 0.000 0.555 240 R N 2.283 122.920 120.500 0.228 0.000 2.070 240 R HA -0.038 4.302 4.340 0.000 0.000 0.233 240 R C 0.258 176.784 176.300 0.377 0.000 1.137 240 R CA 0.557 56.807 56.100 0.251 0.000 0.945 240 R CB -0.341 29.971 30.300 0.020 0.000 0.845 240 R HN 0.538 nan 8.270 nan 0.000 0.430 241 F N 2.610 122.693 119.950 0.222 0.000 2.593 241 F HA -0.095 4.432 4.527 0.000 0.000 0.393 241 F C 0.388 176.356 175.800 0.280 0.000 1.037 241 F CA 0.320 58.452 58.000 0.221 0.000 1.195 241 F CB 0.110 39.211 39.000 0.170 0.000 1.034 241 F HN 0.192 nan 8.300 nan 0.000 0.552 242 R N 2.885 123.178 120.500 -0.344 0.000 3.416 242 R HA -0.203 4.137 4.340 0.000 0.000 0.263 242 R C 0.172 176.643 176.300 0.286 0.000 1.053 242 R CA 0.274 56.347 56.100 -0.045 0.000 0.705 242 R CB -2.065 28.056 30.300 -0.298 0.000 1.124 242 R HN 0.778 nan 8.270 nan 0.000 0.444 243 A N 0.860 123.874 122.820 0.323 0.000 2.603 243 A HA -0.035 4.285 4.320 0.000 0.000 0.235 243 A C 0.256 178.068 177.584 0.380 0.000 1.035 243 A CA 0.301 52.545 52.037 0.345 0.000 0.755 243 A CB 0.028 19.232 19.000 0.339 0.000 0.954 243 A HN 0.349 nan 8.150 nan 0.000 0.511 244 Y N 2.583 123.002 120.300 0.198 0.000 2.597 244 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 244 Y C 1.083 176.989 175.900 0.010 0.000 1.216 244 Y CA 1.107 59.299 58.100 0.154 0.000 1.463 244 Y CB -0.026 38.477 38.460 0.071 0.000 1.303 244 Y HN 1.917 nan 8.280 nan 0.000 0.576 245 G N 3.041 111.261 108.800 -0.967 0.000 2.553 245 G HA2 -0.020 3.940 3.960 0.000 0.000 0.242 245 G HA3 -0.020 3.940 3.960 0.000 0.000 0.242 245 G C -0.034 174.370 174.900 -0.826 0.000 1.277 245 G CA -0.403 43.841 45.100 -1.426 0.000 0.910 245 G HN 1.468 nan 8.290 nan 0.000 0.576 246 G N -1.203 107.160 108.800 -0.728 0.000 2.389 246 G HA2 0.638 4.598 3.960 0.000 0.000 0.328 246 G HA3 0.638 4.598 3.960 0.000 0.000 0.328 246 G C -0.329 174.435 174.900 -0.227 0.000 1.133 246 G CA 0.711 45.754 45.100 -0.096 0.000 0.891 246 G HN 1.062 nan 8.290 nan 0.000 0.485 247 T N 4.291 118.718 114.554 -0.211 0.000 3.042 247 T HA 0.319 4.669 4.350 0.000 0.000 0.356 247 T C -1.596 172.515 174.700 -0.982 0.000 1.233 247 T CA -0.921 60.813 62.100 -0.610 0.000 1.038 247 T CB 1.852 70.422 68.868 -0.496 0.000 1.089 247 T HN 0.216 nan 8.240 nan 0.000 0.531 248 P HA -0.176 nan 4.420 nan 0.000 0.218 248 P C 1.826 178.577 177.300 -0.915 0.000 1.152 248 P CA 1.028 63.049 63.100 -1.798 0.000 0.857 248 P CB 0.089 31.028 31.700 -1.268 0.000 0.787 249 G N -0.892 107.432 108.800 -0.793 0.000 2.440 249 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 249 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 249 G C 1.381 176.318 174.900 0.061 0.000 1.154 249 G CA 0.937 45.712 45.100 -0.542 0.000 0.767 249 G HN 0.318 nan 8.290 nan 0.000 0.552 250 H N -0.310 118.863 119.070 0.171 0.000 2.387 250 H HA -0.062 4.494 4.556 0.000 0.000 0.299 250 H C 2.403 178.041 175.328 0.515 0.000 1.090 250 H CA 1.142 57.391 56.048 0.334 0.000 1.332 250 H CB -0.388 29.597 29.762 0.371 0.000 1.386 250 H HN 0.497 nan 8.280 nan 0.000 0.516 251 W N 0.809 122.300 121.300 0.318 0.000 2.335 251 W HA -0.115 4.545 4.660 0.000 0.000 0.311 251 W C 2.653 179.291 176.519 0.199 0.000 1.213 251 W CA 0.240 57.728 57.345 0.239 0.000 1.274 251 W CB -1.472 28.040 29.460 0.086 0.000 1.148 251 W HN 0.147 nan 8.180 nan 0.000 0.498 252 I N 0.151 120.898 120.570 0.295 0.000 2.315 252 I HA -0.250 3.920 4.170 0.000 0.000 0.248 252 I C 2.520 178.752 176.117 0.191 0.000 1.117 252 I CA 1.627 63.024 61.300 0.160 0.000 1.404 252 I CB -0.306 37.635 38.000 -0.099 0.000 1.071 252 I HN -0.008 nan 8.210 nan 0.000 0.419 253 E N 0.035 120.358 120.200 0.205 0.000 2.051 253 E HA -0.283 4.067 4.350 0.000 0.000 0.192 253 E C 2.042 178.712 176.600 0.116 0.000 0.991 253 E CA 1.672 58.156 56.400 0.139 0.000 0.799 253 E CB -0.267 29.516 29.700 0.138 0.000 0.748 253 E HN 0.539 nan 8.360 nan 0.000 0.449 254 W N 0.409 121.770 121.300 0.102 0.000 2.342 254 W HA -0.104 4.556 4.660 0.000 0.000 0.297 254 W C 2.315 178.867 176.519 0.054 0.000 1.213 254 W CA 1.270 58.657 57.345 0.070 0.000 1.251 254 W CB -0.561 28.964 29.460 0.108 0.000 1.136 254 W HN 0.240 nan 8.180 nan 0.000 0.526 255 G N -0.002 108.984 108.800 0.309 0.000 2.446 255 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 255 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 255 G C 1.450 176.382 174.900 0.053 0.000 1.168 255 G CA 1.249 46.447 45.100 0.163 0.000 0.771 255 G HN 0.235 nan 8.290 nan 0.000 0.551 256 R N -0.146 120.376 120.500 0.036 0.000 2.070 256 R HA 0.071 4.411 4.340 0.000 0.000 0.233 256 R C 1.393 177.622 176.300 -0.118 0.000 1.137 256 R CA 0.251 56.297 56.100 -0.090 0.000 0.945 256 R CB -0.559 29.715 30.300 -0.043 0.000 0.845 256 R HN 0.311 nan 8.270 nan 0.000 0.430 260 H N 0.833 119.886 119.070 -0.028 0.000 2.428 260 H HA 0.106 4.662 4.556 0.000 0.000 0.296 260 H C 2.147 177.473 175.328 -0.004 0.000 1.062 260 H CA 1.334 57.379 56.048 -0.005 0.000 1.350 260 H CB 0.446 30.207 29.762 -0.001 0.000 1.403 260 H HN 0.254 nan 8.280 nan 0.000 0.533 261 L N -0.005 121.268 121.223 0.083 0.000 2.056 261 L HA -0.182 4.159 4.340 0.000 0.000 0.207 261 L C 2.778 179.619 176.870 -0.048 0.000 1.078 261 L CA 1.156 55.991 54.840 -0.008 0.000 0.749 261 L CB -0.472 41.554 42.059 -0.056 0.000 0.901 261 L HN 0.358 nan 8.230 nan 0.000 0.433 262 H N 0.491 119.468 119.070 -0.154 0.000 2.319 262 H HA -0.176 4.380 4.556 0.000 0.000 0.299 262 H C 2.035 177.285 175.328 -0.130 0.000 1.092 262 H CA 1.875 57.814 56.048 -0.183 0.000 1.302 262 H CB 0.245 29.880 29.762 -0.212 0.000 1.373 262 H HN 0.320 nan 8.280 nan 0.000 0.497 263 A N 1.069 123.973 122.820 0.140 0.000 1.930 263 A HA -0.002 4.318 4.320 0.000 0.000 0.217 263 A C 2.756 180.351 177.584 0.018 0.000 1.175 263 A CA 1.652 53.744 52.037 0.091 0.000 0.627 263 A CB -0.967 18.092 19.000 0.097 0.000 0.815 263 A HN 0.585 nan 8.150 nan 0.000 0.443 264 A N -0.004 122.837 122.820 0.035 0.000 1.877 264 A HA -0.054 4.266 4.320 0.000 0.000 0.216 264 A C 2.151 179.732 177.584 -0.006 0.000 1.186 264 A CA 1.516 53.591 52.037 0.064 0.000 0.620 264 A CB -0.638 18.404 19.000 0.069 0.000 0.822 264 A HN 0.473 nan 8.150 nan 0.000 0.443 265 L N -0.954 120.208 121.223 -0.102 0.000 2.046 265 L HA -0.203 4.137 4.340 0.000 0.000 0.208 265 L C 2.611 179.388 176.870 -0.155 0.000 1.077 265 L CA 1.718 56.474 54.840 -0.141 0.000 0.747 265 L CB -0.585 41.342 42.059 -0.219 0.000 0.896 265 L HN 0.462 nan 8.230 nan 0.000 0.432 266 E N 0.089 120.163 120.200 -0.209 0.000 2.110 266 E HA -0.207 4.143 4.350 0.000 0.000 0.193 266 E C 2.278 178.721 176.600 -0.262 0.000 0.988 266 E CA 1.003 57.268 56.400 -0.225 0.000 0.804 266 E CB -0.089 29.490 29.700 -0.200 0.000 0.745 266 E HN 0.485 nan 8.360 nan 0.000 0.458 267 A N 1.665 124.376 122.820 -0.183 0.000 2.076 267 A HA -0.184 4.136 4.320 0.000 0.000 0.220 267 A C 1.803 179.246 177.584 -0.235 0.000 1.160 267 A CA 1.258 53.172 52.037 -0.205 0.000 0.653 267 A CB -0.464 18.507 19.000 -0.049 0.000 0.801 267 A HN 0.228 nan 8.150 nan 0.000 0.455 268 R N -2.335 118.097 120.500 -0.112 0.000 2.694 268 R HA 0.394 4.734 4.340 0.000 0.000 0.334 268 R C -0.636 175.774 176.300 0.184 0.000 1.143 268 R CA -0.481 55.654 56.100 0.060 0.000 1.073 268 R CB -0.873 29.466 30.300 0.064 0.000 1.366 268 R HN 0.102 nan 8.270 nan 0.000 0.577 269 F N 0.456 120.388 119.950 -0.031 0.000 3.079 269 F HA -0.290 4.237 4.527 0.000 0.000 0.274 269 F C 0.044 175.815 175.800 -0.047 0.000 0.940 269 F CA 1.288 59.267 58.000 -0.036 0.000 0.932 269 F CB -1.428 37.556 39.000 -0.027 0.000 0.891 269 F HN 0.493 nan 8.300 nan 0.000 0.722 270 E N 0.191 120.401 120.200 0.017 0.000 2.165 270 E HA 0.327 4.677 4.350 0.000 0.000 0.266 270 E C -0.114 176.431 176.600 -0.092 0.000 0.889 270 E CA -0.588 55.800 56.400 -0.019 0.000 0.756 270 E CB 1.175 30.857 29.700 -0.031 0.000 1.131 270 E HN 0.085 nan 8.360 nan 0.000 0.411 271 T N 7.234 121.743 114.554 -0.075 0.000 2.765 271 T HA 0.108 4.458 4.350 0.000 0.000 0.284 271 T C -2.067 172.533 174.700 -0.167 0.000 0.946 271 T CA -0.810 61.222 62.100 -0.113 0.000 1.185 271 T CB 0.226 69.057 68.868 -0.062 0.000 0.887 271 T HN 0.389 nan 8.240 nan 0.000 0.532 272 P HA 0.261 nan 4.420 nan 0.000 0.272 272 P C -2.733 174.408 177.300 -0.266 0.000 1.223 272 P CA -1.661 61.229 63.100 -0.350 0.000 0.784 272 P CB -0.152 31.148 31.700 -0.666 0.000 0.923 273 P HA 0.030 nan 4.420 nan 0.000 0.265 273 P C 0.849 177.975 177.300 -0.290 0.000 1.193 273 P CA 0.184 63.140 63.100 -0.240 0.000 0.765 273 P CB 0.176 31.679 31.700 -0.328 0.000 0.823 274 A N 4.830 127.599 122.820 -0.084 0.000 2.024 274 A HA -0.154 4.166 4.320 0.000 0.000 0.220 274 A C 1.740 179.322 177.584 -0.002 0.000 1.164 274 A CA 1.179 53.204 52.037 -0.021 0.000 0.643 274 A CB -1.345 17.686 19.000 0.051 0.000 0.806 274 A HN 0.849 nan 8.150 nan 0.000 0.451 275 W N -0.078 121.176 121.300 -0.077 0.000 2.525 275 W HA -0.047 4.613 4.660 0.000 0.000 0.259 275 W C 1.126 177.618 176.519 -0.046 0.000 1.253 275 W CA 0.695 57.978 57.345 -0.104 0.000 1.262 275 W CB -1.036 28.139 29.460 -0.475 0.000 1.122 275 W HN 0.267 nan 8.180 nan 0.000 0.607 276 L N 0.780 121.684 121.223 -0.533 0.000 2.017 276 L HA -0.238 4.102 4.340 0.000 0.000 0.208 276 L C 2.777 179.556 176.870 -0.152 0.000 1.073 276 L CA 1.220 55.794 54.840 -0.444 0.000 0.745 276 L CB -1.161 40.583 42.059 -0.526 0.000 0.894 276 L HN 0.012 nan 8.230 nan 0.000 0.432 277 L N -0.106 121.040 121.223 -0.130 0.000 2.044 277 L HA -0.154 4.186 4.340 0.000 0.000 0.205 277 L C 2.413 179.233 176.870 -0.084 0.000 1.075 277 L CA 1.677 56.421 54.840 -0.159 0.000 0.747 277 L CB -0.538 41.409 42.059 -0.186 0.000 0.903 277 L HN 0.204 nan 8.230 nan 0.000 0.435 278 E N -0.364 119.840 120.200 0.007 0.000 2.038 278 E HA -0.250 4.100 4.350 0.000 0.000 0.195 278 E C 1.764 178.379 176.600 0.025 0.000 1.000 278 E CA 1.605 58.043 56.400 0.065 0.000 0.803 278 E CB -0.262 29.544 29.700 0.176 0.000 0.750 278 E HN 0.544 nan 8.360 nan 0.000 0.448 279 D N 0.408 120.890 120.400 0.137 0.000 2.144 279 D HA -0.091 4.549 4.640 0.000 0.000 0.200 279 D C 1.878 178.103 176.300 -0.125 0.000 0.978 279 D CA 1.209 55.283 54.000 0.123 0.000 0.833 279 D CB -0.347 40.719 40.800 0.444 0.000 0.961 279 D HN 0.180 nan 8.370 nan 0.000 0.470 280 A N 1.251 124.032 122.820 -0.066 0.000 1.883 280 A HA -0.253 4.067 4.320 0.000 0.000 0.217 280 A C 2.058 179.560 177.584 -0.137 0.000 1.186 280 A CA 1.687 53.674 52.037 -0.084 0.000 0.624 280 A CB -0.435 18.487 19.000 -0.129 0.000 0.822 280 A HN 0.151 nan 8.150 nan 0.000 0.444 281 K N -0.933 119.358 120.400 -0.181 0.000 2.026 281 K HA -0.098 4.222 4.320 0.000 0.000 0.208 281 K C 2.206 178.579 176.600 -0.378 0.000 1.048 281 K CA 1.112 57.324 56.287 -0.126 0.000 0.929 281 K CB -0.599 31.878 32.500 -0.038 0.000 0.713 281 K HN 0.467 nan 8.250 nan 0.000 0.439 282 G N 1.748 110.077 108.800 -0.786 0.000 2.513 282 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 282 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 282 G C 1.501 175.569 174.900 -1.386 0.000 1.160 282 G CA 0.972 44.998 45.100 -1.790 0.000 0.767 282 G HN 0.116 nan 8.290 nan 0.000 0.571 283 L N -1.074 119.720 121.223 -0.716 0.000 2.093 283 L HA 0.062 4.402 4.340 0.000 0.000 0.208 283 L C 2.544 179.417 176.870 0.005 0.000 1.085 283 L CA 0.784 55.516 54.840 -0.181 0.000 0.755 283 L CB -0.405 41.675 42.059 0.035 0.000 0.904 283 L HN 0.238 nan 8.230 nan 0.000 0.435 284 F N 0.905 120.774 119.950 -0.135 0.000 2.075 284 F HA -0.286 4.241 4.527 0.000 0.000 0.297 284 F C 2.884 178.746 175.800 0.103 0.000 1.113 284 F CA 2.162 60.172 58.000 0.017 0.000 1.218 284 F CB -0.431 38.597 39.000 0.047 0.000 0.984 284 F HN 0.241 nan 8.300 nan 0.000 0.472 285 H N -1.108 118.121 119.070 0.265 0.000 2.421 285 H HA -0.004 4.552 4.556 0.000 0.000 0.298 285 H C 2.031 177.426 175.328 0.112 0.000 1.087 285 H CA 0.867 57.018 56.048 0.172 0.000 1.330 285 H CB -0.616 29.269 29.762 0.205 0.000 1.388 285 H HN 0.329 nan 8.280 nan 0.000 0.526 286 A N 1.241 124.322 122.820 0.435 0.000 2.015 286 A HA -0.090 4.230 4.320 0.000 0.000 0.219 286 A C 2.387 180.256 177.584 0.474 0.000 1.163 286 A CA 1.569 53.885 52.037 0.465 0.000 0.646 286 A CB -0.786 18.402 19.000 0.314 0.000 0.806 286 A HN 0.530 nan 8.150 nan 0.000 0.448 287 T N 0.054 114.804 114.554 0.327 0.000 2.904 287 T HA 0.028 4.378 4.350 0.000 0.000 0.267 287 T C 1.720 176.510 174.700 0.150 0.000 1.059 287 T CA 1.256 63.452 62.100 0.159 0.000 1.137 287 T CB -0.262 68.534 68.868 -0.120 0.000 0.879 287 T HN 0.439 nan 8.240 nan 0.000 0.467 288 I N 0.537 121.145 120.570 0.063 0.000 2.406 288 I HA -0.025 4.145 4.170 0.000 0.000 0.249 288 I C 2.812 179.025 176.117 0.160 0.000 1.122 288 I CA 0.768 62.101 61.300 0.054 0.000 1.431 288 I CB -0.303 37.538 38.000 -0.266 0.000 1.087 288 I HN 0.094 nan 8.210 nan 0.000 0.424 289 R N 1.109 121.718 120.500 0.181 0.000 2.073 289 R HA -0.193 4.147 4.340 0.000 0.000 0.234 289 R C 1.410 177.814 176.300 0.172 0.000 1.134 289 R CA 2.133 58.343 56.100 0.184 0.000 0.952 289 R CB -0.026 30.394 30.300 0.200 0.000 0.850 289 R HN 0.340 nan 8.270 nan 0.000 0.433 290 D N -1.200 119.321 120.400 0.202 0.000 2.324 290 D HA 0.059 4.699 4.640 0.000 0.000 0.212 290 D C 1.139 177.472 176.300 0.055 0.000 0.984 290 D CA 0.963 55.051 54.000 0.146 0.000 0.885 290 D CB 0.425 41.361 40.800 0.226 0.000 0.996 290 D HN 0.335 nan 8.370 nan 0.000 0.505 291 A N -0.259 122.600 122.820 0.065 0.000 2.229 291 A HA 0.056 4.376 4.320 0.000 0.000 0.211 291 A C 0.484 178.093 177.584 0.043 0.000 1.193 291 A CA -0.428 51.629 52.037 0.034 0.000 0.879 291 A CB -0.070 18.921 19.000 -0.015 0.000 0.911 291 A HN 0.249 nan 8.150 nan 0.000 0.492 292 W N 1.098 122.305 121.300 -0.156 0.000 2.358 292 W HA 0.408 5.068 4.660 0.000 0.000 0.307 292 W C 0.311 176.699 176.519 -0.219 0.000 1.203 292 W CA -0.247 56.830 57.345 -0.447 0.000 1.279 292 W CB 0.311 29.466 29.460 -0.508 0.000 1.264 292 W HN 0.668 nan 8.180 nan 0.000 0.474 293 A N 6.828 128.978 122.820 -1.117 0.000 2.312 293 A HA -0.226 4.094 4.320 0.000 0.000 0.286 293 A C -1.829 175.556 177.584 -0.332 0.000 1.425 293 A CA 0.892 52.461 52.037 -0.779 0.000 0.748 293 A CB -1.446 17.022 19.000 -0.888 0.000 1.126 293 A HN 0.584 nan 8.150 nan 0.000 0.368 294 P HA 0.184 nan 4.420 nan 0.000 0.275 294 P C -0.098 177.143 177.300 -0.099 0.000 1.310 294 P CA 0.939 63.971 63.100 -0.113 0.000 0.904 294 P CB 0.352 32.004 31.700 -0.079 0.000 1.381 295 D N -1.525 118.795 120.400 -0.134 0.000 2.740 295 D HA 0.311 4.951 4.640 0.000 0.000 0.301 295 D C 1.103 177.342 176.300 -0.102 0.000 1.408 295 D CA -0.471 53.468 54.000 -0.102 0.000 0.808 295 D CB -0.388 40.351 40.800 -0.101 0.000 1.128 295 D HN 0.102 nan 8.370 nan 0.000 0.465 296 G N -0.981 107.756 108.800 -0.105 0.000 2.157 296 G HA2 0.166 4.126 3.960 0.000 0.000 0.239 296 G HA3 0.166 4.126 3.960 0.000 0.000 0.239 296 G C 0.267 175.103 174.900 -0.107 0.000 0.982 296 G CA -0.049 44.998 45.100 -0.087 0.000 0.650 296 G HN 1.151 nan 8.290 nan 0.000 0.527 297 A N -0.771 121.949 122.820 -0.167 0.000 2.612 297 A HA 0.653 4.973 4.320 0.000 0.000 0.293 297 A C -0.687 176.702 177.584 -0.325 0.000 1.075 297 A CA -0.240 51.686 52.037 -0.184 0.000 0.680 297 A CB 0.965 19.863 19.000 -0.169 0.000 1.279 297 A HN 0.104 nan 8.150 nan 0.000 0.411 298 D N 0.042 120.269 120.400 -0.288 0.000 2.371 298 D HA 0.526 5.166 4.640 0.000 0.000 0.242 298 D C 0.685 176.573 176.300 -0.687 0.000 1.218 298 D CA 1.798 55.456 54.000 -0.570 0.000 0.945 298 D CB 1.130 41.921 40.800 -0.014 0.000 1.137 298 D HN 1.652 nan 8.370 nan 0.000 0.464 299 G N -0.516 107.415 108.800 -1.448 0.000 2.539 299 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 299 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 299 G C -1.236 173.159 174.900 -0.840 0.000 1.258 299 G CA -1.026 43.492 45.100 -0.970 0.000 0.846 299 G HN 0.247 nan 8.290 nan 0.000 0.647 300 F N 0.630 120.357 119.950 -0.372 0.000 2.408 300 F HA 0.528 5.055 4.527 0.000 0.000 0.344 300 F C 1.383 177.004 175.800 -0.298 0.000 1.112 300 F CA -0.234 57.588 58.000 -0.296 0.000 1.096 300 F CB 1.781 40.582 39.000 -0.331 0.000 1.129 300 F HN 0.554 nan 8.300 nan 0.000 0.486 301 V N 1.711 121.573 119.914 -0.087 0.000 3.003 301 V HA 0.052 4.172 4.120 0.000 0.000 0.305 301 V C 0.553 176.558 176.094 -0.148 0.000 1.078 301 V CA -0.507 61.725 62.300 -0.113 0.000 1.083 301 V CB 0.607 32.357 31.823 -0.122 0.000 1.039 301 V HN 0.852 nan 8.190 nan 0.000 0.481 302 Y N 2.806 122.967 120.300 -0.231 0.000 2.130 302 Y HA 0.093 4.643 4.550 0.000 0.000 0.287 302 Y C 1.630 177.359 175.900 -0.285 0.000 1.124 302 Y CA 1.509 59.439 58.100 -0.283 0.000 1.118 302 Y CB 0.004 38.349 38.460 -0.192 0.000 0.994 302 Y HN 0.960 nan 8.280 nan 0.000 0.497 303 S N -0.644 114.923 115.700 -0.222 0.000 2.599 303 S HA 0.777 5.247 4.470 0.000 0.000 0.294 303 S C -1.048 173.413 174.600 -0.231 0.000 1.094 303 S CA -0.663 57.351 58.200 -0.310 0.000 0.931 303 S CB 2.254 65.374 63.200 -0.134 0.000 1.093 303 S HN -0.003 nan 8.310 nan 0.000 0.488 307 W N 0.077 121.370 121.300 -0.012 0.000 2.848 307 W HA 0.113 4.773 4.660 0.000 0.000 0.241 307 W C 0.929 177.466 176.519 0.030 0.000 1.289 307 W CA 0.184 57.531 57.345 0.004 0.000 1.396 307 W CB 0.171 29.623 29.460 -0.013 0.000 1.138 307 W HN 0.239 nan 8.180 nan 0.000 0.677 308 D N -1.188 119.330 120.400 0.196 0.000 2.379 308 D HA 0.132 4.772 4.640 0.000 0.000 0.208 308 D C 1.987 178.361 176.300 0.123 0.000 1.065 308 D CA 1.034 55.123 54.000 0.148 0.000 0.848 308 D CB 0.539 41.408 40.800 0.115 0.000 0.949 308 D HN 0.217 nan 8.370 nan 0.000 0.509 309 G N 1.793 110.666 108.800 0.122 0.000 2.179 309 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 309 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 309 G C 0.396 175.337 174.900 0.068 0.000 0.990 309 G CA -0.062 45.114 45.100 0.127 0.000 0.646 309 G HN 0.327 nan 8.290 nan 0.000 0.517 310 K N 1.506 121.932 120.400 0.043 0.000 2.298 310 K HA 0.490 4.810 4.320 0.000 0.000 0.280 310 K C -2.324 174.268 176.600 -0.013 0.000 1.032 310 K CA -1.714 54.584 56.287 0.019 0.000 0.958 310 K CB 0.969 33.487 32.500 0.029 0.000 0.978 310 K HN 0.036 nan 8.250 nan 0.000 0.472 311 P HA -0.039 nan 4.420 nan 0.000 0.269 311 P C -0.120 177.164 177.300 -0.026 0.000 1.215 311 P CA -0.195 62.877 63.100 -0.047 0.000 0.780 311 P CB 0.576 32.244 31.700 -0.054 0.000 0.898 312 I N 0.444 120.999 120.570 -0.025 0.000 4.274 312 I HA 0.088 4.258 4.170 0.000 0.000 0.246 312 I C 0.323 176.455 176.117 0.026 0.000 1.052 312 I CA 0.464 61.775 61.300 0.019 0.000 1.840 312 I CB -0.717 37.310 38.000 0.045 0.000 1.576 312 I HN -0.048 nan 8.210 nan 0.000 0.451 313 V N 3.844 123.788 119.914 0.049 0.000 2.405 313 V HA 0.223 4.343 4.120 0.000 0.000 0.264 313 V C 1.276 177.388 176.094 0.030 0.000 1.048 313 V CA 0.004 62.346 62.300 0.070 0.000 0.966 313 V CB 0.467 32.397 31.823 0.179 0.000 1.015 313 V HN 0.343 nan 8.190 nan 0.000 0.477 314 R N 1.893 122.389 120.500 -0.008 0.000 2.334 314 R HA 0.170 4.510 4.340 0.000 0.000 0.216 314 R C 0.076 176.344 176.300 -0.054 0.000 0.905 314 R CA -0.344 55.730 56.100 -0.043 0.000 1.064 314 R CB 0.405 30.670 30.300 -0.059 0.000 1.046 314 R HN 0.607 nan 8.270 nan 0.000 0.508 315 E N 1.349 121.526 120.200 -0.039 0.000 2.415 315 E HA 0.002 4.352 4.350 0.000 0.000 0.262 315 E C -0.299 176.269 176.600 -0.053 0.000 1.038 315 E CA 0.314 56.681 56.400 -0.056 0.000 0.921 315 E CB 0.442 30.101 29.700 -0.068 0.000 0.950 315 E HN -0.207 nan 8.360 nan 0.000 0.438 316 R N 1.605 122.073 120.500 -0.054 0.000 2.296 316 R HA 0.252 4.593 4.340 0.000 0.000 0.327 316 R C -0.955 175.334 176.300 -0.018 0.000 1.137 316 R CA -0.300 55.780 56.100 -0.032 0.000 1.020 316 R CB 0.203 30.514 30.300 0.018 0.000 1.110 316 R HN 0.204 nan 8.270 nan 0.000 0.499 317 V N 3.416 123.281 119.914 -0.082 0.000 2.732 317 V HA 0.184 4.304 4.120 0.000 0.000 0.297 317 V C 1.915 177.933 176.094 -0.125 0.000 1.060 317 V CA -0.476 61.760 62.300 -0.107 0.000 1.038 317 V CB 1.525 33.224 31.823 -0.206 0.000 1.003 317 V HN 0.719 nan 8.190 nan 0.000 0.481 318 R N 3.265 123.775 120.500 0.017 0.000 2.080 318 R HA -0.155 4.186 4.340 0.000 0.000 0.236 318 R C 2.246 178.535 176.300 -0.019 0.000 1.137 318 R CA 2.614 58.778 56.100 0.106 0.000 0.943 318 R CB -0.224 30.214 30.300 0.230 0.000 0.846 318 R HN 0.947 nan 8.270 nan 0.000 0.431 319 W N 0.137 121.365 121.300 -0.119 0.000 2.350 319 W HA -0.014 4.646 4.660 0.000 0.000 0.289 319 W C -1.374 174.963 176.519 -0.303 0.000 1.215 319 W CA 0.384 57.526 57.345 -0.337 0.000 1.236 319 W CB -1.881 27.105 29.460 -0.789 0.000 1.130 319 W HN 0.152 nan 8.180 nan 0.000 0.541 320 P HA -0.197 nan 4.420 nan 0.000 0.215 320 P C 2.107 179.017 177.300 -0.650 0.000 1.157 320 P CA 2.243 64.810 63.100 -0.888 0.000 0.868 320 P CB -0.373 30.666 31.700 -1.103 0.000 0.788 321 I N -1.139 119.174 120.570 -0.428 0.000 2.439 321 I HA -0.167 4.003 4.170 0.000 0.000 0.251 321 I C 1.753 177.731 176.117 -0.232 0.000 1.139 321 I CA 1.073 62.168 61.300 -0.342 0.000 1.438 321 I CB -0.114 37.862 38.000 -0.040 0.000 1.085 321 I HN -0.232 nan 8.210 nan 0.000 0.427 322 V N 1.197 121.052 119.914 -0.098 0.000 2.295 322 V HA -0.239 3.881 4.120 0.000 0.000 0.246 322 V C 2.485 178.596 176.094 0.028 0.000 1.049 322 V CA 1.853 64.135 62.300 -0.030 0.000 1.024 322 V CB -0.755 31.038 31.823 -0.051 0.000 0.648 322 V HN 0.439 nan 8.190 nan 0.000 0.447 323 E N 0.428 120.643 120.200 0.025 0.000 2.106 323 E HA -0.004 4.346 4.350 0.000 0.000 0.192 323 E C 1.398 178.007 176.600 0.015 0.000 0.984 323 E CA 0.908 57.367 56.400 0.098 0.000 0.806 323 E CB -0.509 29.284 29.700 0.156 0.000 0.750 323 E HN 0.608 nan 8.360 nan 0.000 0.458 327 T N 2.243 116.982 114.554 0.308 0.000 2.821 327 T HA 0.132 4.482 4.350 0.000 0.000 0.267 327 T C 2.697 177.526 174.700 0.215 0.000 1.046 327 T CA 2.142 64.385 62.100 0.238 0.000 1.139 327 T CB -0.319 68.741 68.868 0.320 0.000 0.871 327 T HN 0.575 nan 8.240 nan 0.000 0.454 328 A N 0.937 124.075 122.820 0.530 0.000 1.908 328 A HA -0.154 4.167 4.320 0.000 0.000 0.218 328 A C 2.102 179.840 177.584 0.257 0.000 1.181 328 A CA 1.794 54.118 52.037 0.478 0.000 0.627 328 A CB -1.089 18.474 19.000 0.938 0.000 0.818 328 A HN 0.599 nan 8.150 nan 0.000 0.445 329 Y N 0.658 121.044 120.300 0.143 0.000 2.145 329 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 329 Y C 2.620 178.345 175.900 -0.291 0.000 1.145 329 Y CA 1.253 59.162 58.100 -0.318 0.000 1.148 329 Y CB -0.686 37.620 38.460 -0.256 0.000 0.981 329 Y HN 0.306 nan 8.280 nan 0.000 0.507 330 A N 0.565 123.197 122.820 -0.314 0.000 1.883 330 A HA -0.179 4.141 4.320 0.000 0.000 0.217 330 A C 2.373 179.632 177.584 -0.542 0.000 1.186 330 A CA 1.953 53.706 52.037 -0.473 0.000 0.624 330 A CB -1.235 17.566 19.000 -0.331 0.000 0.822 330 A HN 0.569 nan 8.150 nan 0.000 0.444 331 L N -2.154 118.727 121.223 -0.570 0.000 2.046 331 L HA -0.203 4.137 4.340 0.000 0.000 0.208 331 L C 2.602 179.079 176.870 -0.655 0.000 1.077 331 L CA 1.836 56.188 54.840 -0.813 0.000 0.747 331 L CB -0.581 40.560 42.059 -1.530 0.000 0.896 331 L HN 0.631 nan 8.230 nan 0.000 0.432 332 Y N 0.767 120.732 120.300 -0.558 0.000 2.165 332 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 332 Y C 2.596 178.269 175.900 -0.378 0.000 1.155 332 Y CA 2.160 60.091 58.100 -0.281 0.000 1.164 332 Y CB -0.504 37.829 38.460 -0.212 0.000 0.978 332 Y HN 0.068 nan 8.280 nan 0.000 0.513 333 T N 0.948 115.158 114.554 -0.574 0.000 2.788 333 T HA -0.164 4.186 4.350 0.000 0.000 0.268 333 T C 1.872 176.290 174.700 -0.469 0.000 1.044 333 T CA 1.805 63.558 62.100 -0.578 0.000 1.139 333 T CB -0.342 68.129 68.868 -0.663 0.000 0.867 333 T HN 0.336 nan 8.240 nan 0.000 0.454 334 L N 0.736 121.684 121.223 -0.458 0.000 2.416 334 L HA 0.068 4.408 4.340 0.000 0.000 0.216 334 L C 2.772 179.448 176.870 -0.323 0.000 1.098 334 L CA 1.117 55.726 54.840 -0.386 0.000 0.840 334 L CB -0.314 41.463 42.059 -0.469 0.000 0.981 334 L HN 0.419 nan 8.230 nan 0.000 0.462 335 T N -6.287 108.069 114.554 -0.330 0.000 3.034 335 T HA -0.010 4.340 4.350 0.000 0.000 0.248 335 T C 1.003 175.574 174.700 -0.215 0.000 1.040 335 T CA 0.260 62.239 62.100 -0.202 0.000 1.107 335 T CB 0.329 69.155 68.868 -0.071 0.000 0.932 335 T HN 0.166 nan 8.240 nan 0.000 0.474 336 D N 1.472 121.623 120.400 -0.415 0.000 3.076 336 D HA -0.144 4.496 4.640 0.000 0.000 0.218 336 D C -0.733 175.454 176.300 -0.187 0.000 1.156 336 D CA 0.821 54.493 54.000 -0.547 0.000 0.921 336 D CB -1.166 39.439 40.800 -0.325 0.000 1.113 336 D HN 0.555 nan 8.370 nan 0.000 0.418 337 D N -0.086 120.323 120.400 0.016 0.000 2.325 337 D HA 0.209 4.849 4.640 0.000 0.000 0.251 337 D C 1.058 177.509 176.300 0.251 0.000 1.196 337 D CA 0.042 54.122 54.000 0.133 0.000 0.866 337 D CB 1.100 41.999 40.800 0.165 0.000 1.101 337 D HN -0.073 nan 8.370 nan 0.000 0.476 338 S N 3.120 118.919 115.700 0.165 0.000 2.440 338 S HA -0.278 4.192 4.470 0.000 0.000 0.238 338 S C 1.818 176.421 174.600 0.004 0.000 1.010 338 S CA 1.377 59.661 58.200 0.141 0.000 0.972 338 S CB -0.182 63.042 63.200 0.039 0.000 0.774 338 S HN 0.766 nan 8.310 nan 0.000 0.501 339 Q N 0.205 119.931 119.800 -0.122 0.000 2.170 339 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 339 Q C 1.464 177.384 176.000 -0.134 0.000 0.976 339 Q CA 1.614 57.274 55.803 -0.239 0.000 0.858 339 Q CB -0.722 27.832 28.738 -0.305 0.000 0.907 339 Q HN 0.651 nan 8.270 nan 0.000 0.433 340 Y N 1.150 121.570 120.300 0.200 0.000 2.293 340 Y HA -0.117 4.434 4.550 0.000 0.000 0.291 340 Y C 2.371 178.436 175.900 0.275 0.000 1.137 340 Y CA 1.271 59.522 58.100 0.251 0.000 1.202 340 Y CB 0.044 38.586 38.460 0.138 0.000 0.990 340 Y HN 0.291 nan 8.280 nan 0.000 0.537 341 E N 0.746 121.116 120.200 0.283 0.000 2.152 341 E HA -0.184 4.166 4.350 0.000 0.000 0.192 341 E C 1.601 178.062 176.600 -0.232 0.000 0.983 341 E CA 1.090 57.441 56.400 -0.082 0.000 0.818 341 E CB 0.071 29.562 29.700 -0.348 0.000 0.758 341 E HN 0.555 nan 8.360 nan 0.000 0.467 342 E N -0.337 119.713 120.200 -0.251 0.000 2.072 342 E HA -0.181 4.170 4.350 0.000 0.000 0.191 342 E C 1.706 177.995 176.600 -0.519 0.000 0.985 342 E CA 1.177 57.314 56.400 -0.437 0.000 0.801 342 E CB -0.217 29.190 29.700 -0.488 0.000 0.750 342 E HN 0.418 nan 8.360 nan 0.000 0.452 343 W N 0.274 121.289 121.300 -0.475 0.000 2.358 343 W HA -0.221 4.439 4.660 0.000 0.000 0.303 343 W C 2.307 178.259 176.519 -0.945 0.000 1.208 343 W CA 0.983 57.732 57.345 -0.994 0.000 1.274 343 W CB -0.435 28.401 29.460 -1.040 0.000 1.138 343 W HN 0.158 nan 8.180 nan 0.000 0.515 344 Y N 1.488 121.692 120.300 -0.161 0.000 2.097 344 Y HA -0.375 4.175 4.550 0.000 0.000 0.282 344 Y C 2.381 178.315 175.900 0.057 0.000 1.152 344 Y CA 2.485 60.673 58.100 0.146 0.000 1.136 344 Y CB -0.837 37.746 38.460 0.204 0.000 0.975 344 Y HN 0.034 nan 8.280 nan 0.000 0.498 345 Q N 0.171 119.815 119.800 -0.259 0.000 2.050 345 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 345 Q C 2.356 178.180 176.000 -0.293 0.000 0.980 345 Q CA 1.969 57.406 55.803 -0.610 0.000 0.840 345 Q CB -0.305 27.736 28.738 -1.161 0.000 0.898 345 Q HN 0.454 nan 8.270 nan 0.000 0.424 346 K N 0.074 120.275 120.400 -0.331 0.000 2.063 346 K HA -0.181 4.139 4.320 0.000 0.000 0.208 346 K C 1.711 178.358 176.600 0.078 0.000 1.048 346 K CA 1.380 57.541 56.287 -0.209 0.000 0.928 346 K CB -0.020 32.219 32.500 -0.434 0.000 0.713 346 K HN 0.273 nan 8.250 nan 0.000 0.442 347 W N -0.167 121.154 121.300 0.036 0.000 2.402 347 W HA -0.125 4.535 4.660 0.000 0.000 0.286 347 W C 1.806 178.405 176.519 0.134 0.000 1.221 347 W CA 0.219 57.601 57.345 0.063 0.000 1.257 347 W CB -1.233 28.226 29.460 -0.002 0.000 1.120 347 W HN 0.267 nan 8.180 nan 0.000 0.551 348 W N 0.907 122.358 121.300 0.252 0.000 2.388 348 W HA -0.186 4.475 4.660 0.000 0.000 0.294 348 W C 2.050 178.669 176.519 0.166 0.000 1.212 348 W CA 1.062 58.523 57.345 0.193 0.000 1.271 348 W CB -0.257 29.297 29.460 0.158 0.000 1.126 348 W HN -0.266 nan 8.180 nan 0.000 0.535 349 D N -1.088 119.558 120.400 0.410 0.000 2.117 349 D HA -0.246 4.394 4.640 0.000 0.000 0.197 349 D C 1.563 178.019 176.300 0.259 0.000 0.987 349 D CA 1.378 55.534 54.000 0.260 0.000 0.829 349 D CB -0.864 40.035 40.800 0.166 0.000 0.961 349 D HN 0.249 nan 8.370 nan 0.000 0.460 350 Y N 1.203 121.659 120.300 0.259 0.000 2.145 350 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 350 Y C 2.444 178.493 175.900 0.247 0.000 1.145 350 Y CA 1.511 59.808 58.100 0.327 0.000 1.148 350 Y CB -0.443 38.318 38.460 0.500 0.000 0.981 350 Y HN -0.024 nan 8.280 nan 0.000 0.507 351 C N 0.561 120.127 119.300 0.443 0.000 2.393 351 C HA -0.247 4.214 4.460 0.000 0.000 0.276 351 C C 2.718 177.627 174.990 -0.135 0.000 1.215 351 C CA 1.543 60.637 59.018 0.126 0.000 1.743 351 C CB -1.487 26.252 27.740 -0.001 0.000 2.044 351 C HN 0.758 nan 8.230 nan 0.000 0.464 352 I N 0.451 121.021 120.570 0.001 0.000 2.614 352 I HA -0.172 3.998 4.170 0.000 0.000 0.258 352 I C 2.463 178.509 176.117 -0.119 0.000 1.189 352 I CA 1.380 62.647 61.300 -0.055 0.000 1.462 352 I CB -0.391 37.652 38.000 0.072 0.000 1.092 352 I HN 0.366 nan 8.210 nan 0.000 0.442 353 K N -0.127 120.149 120.400 -0.207 0.000 2.044 353 K HA -0.135 4.185 4.320 0.000 0.000 0.204 353 K C 1.464 177.722 176.600 -0.569 0.000 1.049 353 K CA 1.581 57.598 56.287 -0.450 0.000 0.945 353 K CB -0.032 32.049 32.500 -0.699 0.000 0.724 353 K HN 0.372 nan 8.250 nan 0.000 0.440 354 Y N -0.232 119.904 120.300 -0.272 0.000 2.581 354 Y HA 0.246 4.796 4.550 0.000 0.000 0.271 354 Y C 0.861 176.727 175.900 -0.056 0.000 1.100 354 Y CA -0.713 57.243 58.100 -0.239 0.000 1.281 354 Y CB 0.528 38.700 38.460 -0.480 0.000 1.237 354 Y HN -0.145 nan 8.280 nan 0.000 0.514 358 Y N 1.209 121.448 120.300 -0.101 0.000 2.544 358 Y HA 0.097 4.647 4.550 0.000 0.000 0.286 358 Y C 2.198 178.077 175.900 -0.034 0.000 1.141 358 Y CA 0.570 58.635 58.100 -0.058 0.000 1.299 358 Y CB 0.606 39.049 38.460 -0.029 0.000 1.030 358 Y HN 0.419 nan 8.280 nan 0.000 0.543 359 E N 0.148 120.409 120.200 0.102 0.000 2.102 359 E HA -0.099 4.251 4.350 0.000 0.000 0.190 359 E C 1.148 177.777 176.600 0.049 0.000 0.971 359 E CA 0.765 57.216 56.400 0.085 0.000 0.821 359 E CB 0.212 29.973 29.700 0.102 0.000 0.777 359 E HN 0.404 nan 8.360 nan 0.000 0.460 360 N N -0.293 118.390 118.700 -0.029 0.000 2.197 360 N HA 0.153 4.893 4.740 0.000 0.000 0.201 360 N C 0.107 175.612 175.510 -0.007 0.000 1.148 360 N CA 0.847 53.884 53.050 -0.022 0.000 0.883 360 N CB 1.770 40.205 38.487 -0.086 0.000 1.012 360 N HN 0.197 nan 8.380 nan 0.000 0.507 361 G N 0.759 109.489 108.800 -0.117 0.000 2.629 361 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 361 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 361 G C -0.117 174.391 174.900 -0.654 0.000 1.232 361 G CA -0.218 44.770 45.100 -0.187 0.000 0.803 361 G HN 0.284 nan 8.290 nan 0.000 0.638 362 S N -1.298 113.959 115.700 -0.739 0.000 2.991 362 S HA -0.158 4.312 4.470 0.000 0.000 0.630 362 S C 0.244 174.738 174.600 -0.176 0.000 3.057 362 S CA 2.144 59.953 58.200 -0.651 0.000 3.520 362 S CB -0.836 61.503 63.200 -1.435 0.000 0.309 362 S HN 1.974 nan 8.310 nan 0.000 1.629 363 W N -0.219 120.785 121.300 -0.493 0.000 2.799 363 W HA 0.656 5.316 4.660 0.000 0.000 0.349 363 W C -0.429 175.936 176.519 -0.256 0.000 1.100 363 W CA -1.377 55.772 57.345 -0.328 0.000 1.174 363 W CB -0.269 29.126 29.460 -0.108 0.000 1.427 363 W HN 0.694 nan 8.180 nan 0.000 0.547 364 W N 1.228 122.648 121.300 0.199 0.000 2.112 364 W HA 0.126 4.786 4.660 0.000 0.000 0.349 364 W C 1.847 178.465 176.519 0.166 0.000 1.289 364 W CA -0.034 57.395 57.345 0.140 0.000 1.256 364 W CB 0.391 29.913 29.460 0.104 0.000 1.148 364 W HN 0.372 nan 8.180 nan 0.000 0.590 365 Q N 1.031 121.090 119.800 0.431 0.000 2.096 365 Q HA -0.088 4.252 4.340 0.000 0.000 0.197 365 Q C -0.211 175.929 176.000 0.233 0.000 0.964 365 Q CA 1.819 57.798 55.803 0.293 0.000 0.838 365 Q CB 0.215 29.115 28.738 0.270 0.000 0.906 365 Q HN 0.565 nan 8.270 nan 0.000 0.444 366 E N -2.092 118.231 120.200 0.205 0.000 2.409 366 E HA 0.510 4.861 4.350 0.000 0.000 0.280 366 E C -1.349 175.276 176.600 0.042 0.000 1.079 366 E CA -0.732 55.731 56.400 0.104 0.000 0.840 366 E CB 0.562 30.284 29.700 0.038 0.000 1.309 366 E HN 0.094 nan 8.360 nan 0.000 0.447 367 L N -0.007 121.214 121.223 -0.003 0.000 2.194 367 L HA 0.577 4.917 4.340 0.000 0.000 0.248 367 L C -0.244 176.576 176.870 -0.083 0.000 1.071 367 L CA -1.398 53.399 54.840 -0.072 0.000 0.901 367 L CB 1.115 43.124 42.059 -0.083 0.000 1.497 367 L HN 0.526 nan 8.230 nan 0.000 0.442 368 D N -0.093 120.240 120.400 -0.111 0.000 2.372 368 D HA 0.205 4.845 4.640 0.000 0.000 0.243 368 D C 0.643 176.877 176.300 -0.111 0.000 1.297 368 D CA 0.270 54.208 54.000 -0.104 0.000 0.958 368 D CB 0.999 41.733 40.800 -0.110 0.000 1.114 368 D HN 0.636 nan 8.370 nan 0.000 0.496 369 A N 0.142 122.901 122.820 -0.103 0.000 2.206 369 A HA -0.070 4.250 4.320 0.000 0.000 0.211 369 A C 0.958 178.458 177.584 -0.141 0.000 1.158 369 A CA 0.895 52.864 52.037 -0.114 0.000 0.761 369 A CB 0.040 18.984 19.000 -0.094 0.000 0.801 369 A HN 0.349 nan 8.150 nan 0.000 0.473 370 D N 0.199 120.514 120.400 -0.142 0.000 2.462 370 D HA 0.062 4.702 4.640 0.000 0.000 0.221 370 D C -0.326 175.830 176.300 -0.240 0.000 1.173 370 D CA -0.143 53.760 54.000 -0.162 0.000 0.831 370 D CB -0.029 40.704 40.800 -0.112 0.000 1.001 370 D HN 0.307 nan 8.370 nan 0.000 0.499 371 N N 1.206 119.741 118.700 -0.276 0.000 2.725 371 N HA -0.183 4.558 4.740 0.000 0.000 0.249 371 N C -0.253 175.090 175.510 -0.278 0.000 1.103 371 N CA 0.881 53.691 53.050 -0.400 0.000 0.707 371 N CB -0.995 36.899 38.487 -0.989 0.000 1.043 371 N HN 0.401 nan 8.380 nan 0.000 0.553 372 K N 0.301 120.592 120.400 -0.182 0.000 2.123 372 K HA 0.496 4.816 4.320 0.000 0.000 0.259 372 K C 0.323 176.798 176.600 -0.209 0.000 0.960 372 K CA -0.739 55.457 56.287 -0.153 0.000 0.872 372 K CB 1.874 34.303 32.500 -0.117 0.000 1.079 372 K HN -0.168 nan 8.250 nan 0.000 0.440 373 V N 2.474 122.198 119.914 -0.316 0.000 2.529 373 V HA 0.093 4.213 4.120 0.000 0.000 0.292 373 V C -0.121 175.783 176.094 -0.316 0.000 1.028 373 V CA 0.456 62.465 62.300 -0.486 0.000 1.074 373 V CB 0.522 31.761 31.823 -0.974 0.000 0.958 373 V HN 0.807 nan 8.190 nan 0.000 0.481 374 T N 3.195 117.614 114.554 -0.225 0.000 3.767 374 T HA 0.226 4.576 4.350 0.000 0.000 0.360 374 T C -0.115 174.547 174.700 -0.064 0.000 1.181 374 T CA -0.603 61.421 62.100 -0.127 0.000 1.110 374 T CB 1.464 70.273 68.868 -0.098 0.000 1.201 374 T HN 0.644 nan 8.240 nan 0.000 0.474 381 K N 1.486 122.031 120.400 0.241 0.000 2.655 381 K HA 0.289 4.609 4.320 0.000 0.000 0.213 381 K C 0.882 177.534 176.600 0.086 0.000 1.126 381 K CA -0.631 55.752 56.287 0.161 0.000 1.076 381 K CB 0.928 33.520 32.500 0.152 0.000 1.644 381 K HN 0.242 nan 8.250 nan 0.000 0.523 382 Q N -0.185 119.502 119.800 -0.188 0.000 2.444 382 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 382 Q C -0.337 175.461 176.000 -0.338 0.000 0.948 382 Q CA 0.561 56.085 55.803 -0.466 0.000 0.946 382 Q CB 0.106 27.997 28.738 -1.412 0.000 1.027 382 Q HN 0.463 nan 8.270 nan 0.000 0.513 383 D N -0.134 120.178 120.400 -0.146 0.000 2.342 383 D HA 0.448 5.088 4.640 0.000 0.000 0.243 383 D C 0.189 176.476 176.300 -0.022 0.000 1.019 383 D CA -0.803 53.150 54.000 -0.077 0.000 0.864 383 D CB 1.218 42.060 40.800 0.070 0.000 1.315 383 D HN 0.157 nan 8.370 nan 0.000 0.468 384 I N 0.314 120.861 120.570 -0.038 0.000 4.779 384 I HA 0.209 4.379 4.170 0.000 0.000 0.339 384 I C 1.099 177.148 176.117 -0.113 0.000 1.293 384 I CA -0.537 60.712 61.300 -0.085 0.000 1.324 384 I CB -0.177 37.805 38.000 -0.029 0.000 1.424 384 I HN 0.400 nan 8.210 nan 0.000 0.489 385 Y N 2.862 123.039 120.300 -0.205 0.000 2.114 385 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 385 Y C 2.588 178.274 175.900 -0.356 0.000 1.165 385 Y CA 2.123 60.071 58.100 -0.254 0.000 1.148 385 Y CB -0.692 37.587 38.460 -0.302 0.000 0.972 385 Y HN 0.180 nan 8.280 nan 0.000 0.504 386 H N 0.442 119.050 119.070 -0.770 0.000 2.387 386 H HA -0.144 4.412 4.556 0.000 0.000 0.299 386 H C 2.388 177.362 175.328 -0.590 0.000 1.090 386 H CA 1.935 57.498 56.048 -0.809 0.000 1.332 386 H CB -0.381 29.232 29.762 -0.248 0.000 1.386 386 H HN 0.427 nan 8.280 nan 0.000 0.516 387 L N 0.575 121.591 121.223 -0.344 0.000 2.129 387 L HA -0.210 4.130 4.340 0.000 0.000 0.212 387 L C 2.504 179.226 176.870 -0.246 0.000 1.087 387 L CA 0.705 55.317 54.840 -0.380 0.000 0.757 387 L CB -0.418 41.337 42.059 -0.507 0.000 0.896 387 L HN 0.215 nan 8.230 nan 0.000 0.434 388 L N -1.177 119.871 121.223 -0.290 0.000 2.265 388 L HA -0.198 4.142 4.340 0.000 0.000 0.215 388 L C 2.355 179.233 176.870 0.013 0.000 1.117 388 L CA 0.570 55.326 54.840 -0.141 0.000 0.782 388 L CB -0.848 41.153 42.059 -0.096 0.000 0.914 388 L HN 0.396 nan 8.230 nan 0.000 0.441 389 H N -0.690 118.373 119.070 -0.011 0.000 2.546 389 H HA -0.044 4.512 4.556 0.000 0.000 0.277 389 H C 2.046 177.467 175.328 0.154 0.000 1.004 389 H CA 1.040 57.130 56.048 0.070 0.000 1.231 389 H CB -0.085 29.706 29.762 0.048 0.000 1.382 389 H HN 0.583 nan 8.280 nan 0.000 0.580 390 C N -2.072 117.382 119.300 0.258 0.000 3.559 390 C HA 0.427 4.887 4.460 0.000 0.000 0.314 390 C C 1.984 177.286 174.990 0.521 0.000 1.419 390 C CA -0.493 58.748 59.018 0.372 0.000 1.775 390 C CB -0.625 27.234 27.740 0.199 0.000 2.430 390 C HN 0.271 nan 8.230 nan 0.000 0.686 391 L N 0.483 121.904 121.223 0.331 0.000 2.500 391 L HA 0.235 4.575 4.340 0.000 0.000 0.219 391 L C 2.235 179.199 176.870 0.156 0.000 1.057 391 L CA 0.634 55.651 54.840 0.295 0.000 0.854 391 L CB 0.313 42.449 42.059 0.128 0.000 1.078 391 L HN 0.216 nan 8.230 nan 0.000 0.480 392 V N -1.105 118.880 119.914 0.119 0.000 3.013 392 V HA 0.044 4.164 4.120 0.000 0.000 0.238 392 V C 2.048 178.193 176.094 0.085 0.000 1.161 392 V CA 0.233 62.584 62.300 0.085 0.000 1.170 392 V CB 0.725 32.594 31.823 0.077 0.000 0.917 392 V HN 0.161 nan 8.190 nan 0.000 0.478 393 I N 1.176 121.823 120.570 0.129 0.000 2.315 393 I HA -0.162 4.008 4.170 0.000 0.000 0.251 393 I C -0.684 175.323 176.117 -0.183 0.000 1.125 393 I CA 1.766 63.136 61.300 0.115 0.000 1.392 393 I CB -0.881 37.265 38.000 0.244 0.000 1.065 393 I HN 0.363 nan 8.210 nan 0.000 0.424 394 P HA -0.035 nan 4.420 nan 0.000 0.242 394 P C 0.720 177.698 177.300 -0.536 0.000 1.197 394 P CA 0.950 63.415 63.100 -1.058 0.000 0.765 394 P CB 0.013 31.579 31.700 -0.223 0.000 0.936 395 R N -1.314 119.091 120.500 -0.157 0.000 2.432 395 R HA 0.329 4.669 4.340 0.000 0.000 0.260 395 R C 0.171 176.512 176.300 0.069 0.000 0.935 395 R CA 0.003 56.109 56.100 0.011 0.000 1.080 395 R CB 0.272 30.599 30.300 0.047 0.000 1.155 395 R HN 0.209 nan 8.270 nan 0.000 0.531 396 L N 0.829 122.107 121.223 0.091 0.000 2.350 396 L HA 0.557 4.897 4.340 0.000 0.000 0.260 396 L C -2.346 174.673 176.870 0.249 0.000 1.015 396 L CA -2.550 52.384 54.840 0.156 0.000 0.821 396 L CB 2.244 44.385 42.059 0.136 0.000 1.370 396 L HN -0.184 nan 8.230 nan 0.000 0.416 397 P HA 0.151 nan 4.420 nan 0.000 0.275 397 P C 0.374 177.788 177.300 0.190 0.000 1.266 397 P CA -0.348 62.846 63.100 0.157 0.000 0.793 397 P CB 1.035 32.792 31.700 0.095 0.000 1.074 398 L N -1.107 120.202 121.223 0.144 0.000 2.492 398 L HA 0.176 4.516 4.340 0.000 0.000 0.223 398 L C 1.126 178.157 176.870 0.268 0.000 1.132 398 L CA 0.578 55.563 54.840 0.242 0.000 0.850 398 L CB -0.304 41.793 42.059 0.064 0.000 0.966 398 L HN 0.383 nan 8.230 nan 0.000 0.454 399 A N 0.180 123.088 122.820 0.147 0.000 2.427 399 A HA 0.681 5.001 4.320 0.000 0.000 0.298 399 A C -2.463 175.172 177.584 0.086 0.000 1.036 399 A CA -1.044 51.063 52.037 0.116 0.000 0.701 399 A CB 1.066 20.124 19.000 0.098 0.000 1.250 399 A HN -0.181 nan 8.150 nan 0.000 0.412 400 P HA 0.366 nan 4.420 nan 0.000 0.286 400 P C 0.748 178.078 177.300 0.049 0.000 1.293 400 P CA 0.037 63.184 63.100 0.079 0.000 0.770 400 P CB 0.382 32.116 31.700 0.057 0.000 1.206 401 G N -0.619 108.190 108.800 0.014 0.000 2.750 401 G HA2 0.039 4.000 3.960 0.000 0.000 0.250 401 G HA3 0.039 4.000 3.960 0.000 0.000 0.250 401 G C 0.943 175.835 174.900 -0.014 0.000 1.230 401 G CA -0.331 44.730 45.100 -0.065 0.000 0.883 401 G HN 0.557 nan 8.290 nan 0.000 0.573 402 L N 1.499 122.715 121.223 -0.013 0.000 1.980 402 L HA -0.251 4.090 4.340 0.000 0.000 0.232 402 L C 3.007 179.912 176.870 0.058 0.000 1.092 402 L CA 3.436 58.319 54.840 0.073 0.000 0.808 402 L CB -1.139 41.027 42.059 0.178 0.000 0.908 402 L HN 0.645 nan 8.230 nan 0.000 0.442 403 A N -0.570 122.277 122.820 0.046 0.000 1.865 403 A HA -0.120 4.200 4.320 0.000 0.000 0.217 403 A C 0.301 177.887 177.584 0.003 0.000 1.191 403 A CA 2.070 54.101 52.037 -0.010 0.000 0.623 403 A CB -2.167 16.808 19.000 -0.041 0.000 0.826 403 A HN 0.523 nan 8.150 nan 0.000 0.444 404 P HA -0.186 nan 4.420 nan 0.000 0.215 404 P C 1.771 179.080 177.300 0.015 0.000 1.157 404 P CA 2.162 65.262 63.100 0.001 0.000 0.874 404 P CB -0.129 31.567 31.700 -0.006 0.000 0.790 405 A N -0.866 121.971 122.820 0.029 0.000 1.902 405 A HA -0.157 4.163 4.320 0.000 0.000 0.217 405 A C 2.326 179.935 177.584 0.042 0.000 1.181 405 A CA 1.841 53.904 52.037 0.043 0.000 0.623 405 A CB -1.682 17.356 19.000 0.063 0.000 0.818 405 A HN 0.029 nan 8.150 nan 0.000 0.443 406 V N -0.145 119.793 119.914 0.039 0.000 2.307 406 V HA -0.223 3.897 4.120 0.000 0.000 0.245 406 V C 3.047 179.156 176.094 0.025 0.000 1.045 406 V CA 1.867 64.190 62.300 0.037 0.000 1.024 406 V CB -1.267 30.578 31.823 0.037 0.000 0.651 406 V HN 0.600 nan 8.190 nan 0.000 0.449 407 A N 0.020 122.849 122.820 0.015 0.000 2.024 407 A HA -0.075 4.245 4.320 0.000 0.000 0.220 407 A C 2.177 179.767 177.584 0.010 0.000 1.164 407 A CA 1.854 53.895 52.037 0.007 0.000 0.643 407 A CB -0.573 18.427 19.000 0.001 0.000 0.806 407 A HN 0.616 nan 8.150 nan 0.000 0.451 408 A N -1.586 121.244 122.820 0.016 0.000 2.259 408 A HA 0.421 4.741 4.320 0.000 0.000 0.208 408 A C 1.677 179.276 177.584 0.024 0.000 1.201 408 A CA 1.057 53.105 52.037 0.019 0.000 0.824 408 A CB -1.083 17.931 19.000 0.024 0.000 0.838 408 A HN 1.885 nan 8.150 nan 0.000 0.485 409 G N -0.752 108.063 108.800 0.026 0.000 2.176 409 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 409 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 409 G C 0.546 175.469 174.900 0.038 0.000 1.024 409 G CA 0.483 45.601 45.100 0.029 0.000 0.755 409 G HN 0.531 nan 8.290 nan 0.000 0.507 410 L N -0.889 120.361 121.223 0.045 0.000 2.591 410 L HA 0.317 4.657 4.340 0.000 0.000 0.228 410 L C 1.546 178.454 176.870 0.064 0.000 1.133 410 L CA -0.494 54.379 54.840 0.055 0.000 0.880 410 L CB -0.039 42.056 42.059 0.060 0.000 1.033 410 L HN 0.296 nan 8.230 nan 0.000 0.450 411 L N 1.436 122.695 121.223 0.059 0.000 2.559 411 L HA -0.076 4.264 4.340 0.000 0.000 0.274 411 L C 0.481 177.390 176.870 0.064 0.000 1.205 411 L CA 1.024 55.901 54.840 0.062 0.000 0.907 411 L CB -0.291 41.801 42.059 0.056 0.000 1.153 411 L HN 0.218 nan 8.230 nan 0.000 0.490 412 D N 2.461 122.906 120.400 0.075 0.000 3.079 412 D HA -0.302 4.338 4.640 0.000 0.000 0.214 412 D C 1.364 177.714 176.300 0.084 0.000 1.145 412 D CA 1.224 55.274 54.000 0.083 0.000 0.958 412 D CB -1.152 39.689 40.800 0.069 0.000 1.117 412 D HN 0.583 nan 8.370 nan 0.000 0.416 413 I N 1.233 121.852 120.570 0.082 0.000 2.194 413 I HA -0.258 3.912 4.170 0.000 0.000 0.246 413 I C 1.579 177.745 176.117 0.083 0.000 1.093 413 I CA 1.856 63.200 61.300 0.075 0.000 1.355 413 I CB -0.069 37.974 38.000 0.070 0.000 1.046 413 I HN 0.074 nan 8.210 nan 0.000 0.413 414 N N 0.828 119.591 118.700 0.104 0.000 2.461 414 N HA 0.144 4.884 4.740 0.000 0.000 0.188 414 N C 0.544 176.128 175.510 0.124 0.000 1.134 414 N CA 0.736 53.853 53.050 0.112 0.000 0.878 414 N CB -0.158 38.410 38.487 0.136 0.000 0.972 414 N HN 0.449 nan 8.380 nan 0.000 0.456 415 A N 0.000 122.892 122.820 0.120 0.000 2.254 415 A HA 0.000 4.320 4.320 0.000 0.000 0.244 415 A CA 0.000 52.110 52.037 0.122 0.000 0.836 415 A CB 0.000 19.075 19.000 0.125 0.000 0.831 415 A HN 0.000 nan 8.150 nan 0.000 0.486