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 1ai6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQFGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKEVAS DATA SEQUENCE LLAWTHQMKA KNWQQWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.077 0.000 1.055 1 S CA 0.000 58.257 58.200 0.095 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 N N 0.512 119.046 118.700 -0.277 0.000 2.453 2 N HA 0.869 5.606 4.740 -0.005 0.000 0.290 2 N C -1.241 174.041 175.510 -0.380 0.000 1.250 2 N CA -0.935 51.872 53.050 -0.404 0.000 0.815 2 N CB 1.743 39.649 38.487 -0.968 0.000 1.381 2 N HN 0.497 nan 8.380 nan 0.000 0.510 3 M N 0.796 120.216 119.600 -0.300 0.000 2.325 3 M HA 0.415 4.892 4.480 -0.005 0.000 0.285 3 M C -2.507 173.718 176.300 -0.126 0.000 1.119 3 M CA -0.514 54.513 55.300 -0.455 0.000 0.959 3 M CB 1.440 33.615 32.600 -0.709 0.000 1.737 3 M HN 0.794 nan 8.290 nan 0.000 0.486 4 W N 4.326 125.492 121.300 -0.224 0.000 2.715 4 W HA 0.792 5.449 4.660 -0.005 0.000 0.331 4 W C -1.976 174.512 176.519 -0.053 0.000 1.031 4 W CA -1.242 56.032 57.345 -0.120 0.000 1.237 4 W CB 0.504 29.880 29.460 -0.141 0.000 1.378 4 W HN 0.480 nan 8.180 nan 0.000 0.454 5 V N 5.292 125.321 119.914 0.193 0.000 2.398 5 V HA 0.443 4.559 4.120 -0.005 0.000 0.286 5 V C -0.119 176.107 176.094 0.219 0.000 1.026 5 V CA -0.966 61.437 62.300 0.171 0.000 0.868 5 V CB 1.293 33.239 31.823 0.206 0.000 0.982 5 V HN 0.592 nan 8.190 nan 0.000 0.443 6 I N 4.093 124.772 120.570 0.180 0.000 2.362 6 I HA 0.610 4.776 4.170 -0.005 0.000 0.289 6 I C 0.968 177.156 176.117 0.118 0.000 0.994 6 I CA 0.133 61.531 61.300 0.163 0.000 1.158 6 I CB 1.606 39.686 38.000 0.134 0.000 1.315 6 I HN 0.739 nan 8.210 nan 0.000 0.451 7 G N 4.157 113.015 108.800 0.097 0.000 2.532 7 G HA2 0.250 4.207 3.960 -0.005 0.000 0.291 7 G HA3 0.250 4.207 3.960 -0.005 0.000 0.291 7 G C 0.649 175.572 174.900 0.038 0.000 1.349 7 G CA -0.442 44.688 45.100 0.049 0.000 1.038 7 G HN 0.610 nan 8.290 nan 0.000 0.518 8 K N -0.739 119.668 120.400 0.012 0.000 2.032 8 K HA -0.233 4.084 4.320 -0.005 0.000 0.218 8 K C 2.894 179.501 176.600 0.012 0.000 1.054 8 K CA 2.398 58.691 56.287 0.009 0.000 0.941 8 K CB -0.312 32.179 32.500 -0.013 0.000 0.720 8 K HN 0.495 nan 8.250 nan 0.000 0.449 9 S N 0.142 115.845 115.700 0.006 0.000 2.453 9 S HA -0.044 4.423 4.470 -0.005 0.000 0.231 9 S C 1.705 176.318 174.600 0.022 0.000 1.005 9 S CA 0.835 59.040 58.200 0.008 0.000 0.949 9 S CB 0.140 63.340 63.200 -0.000 0.000 0.774 9 S HN 0.187 nan 8.310 nan 0.000 0.510 10 K N 0.847 121.270 120.400 0.037 0.000 2.354 10 K HA 0.410 4.726 4.320 -0.005 0.000 0.194 10 K C 0.611 177.228 176.600 0.029 0.000 1.045 10 K CA 0.346 56.658 56.287 0.041 0.000 1.026 10 K CB 0.512 33.060 32.500 0.080 0.000 0.866 10 K HN 0.466 nan 8.250 nan 0.000 0.530 11 A N 1.567 124.408 122.820 0.036 0.000 2.340 11 A HA 0.210 4.527 4.320 -0.005 0.000 0.268 11 A C -0.391 177.208 177.584 0.024 0.000 1.100 11 A CA -0.063 51.996 52.037 0.036 0.000 0.803 11 A CB 0.707 19.738 19.000 0.050 0.000 1.043 11 A HN 0.116 nan 8.150 nan 0.000 0.488 12 Q N 1.194 121.006 119.800 0.020 0.000 2.341 12 Q HA 0.455 4.792 4.340 -0.005 0.000 0.268 12 Q C -1.101 174.911 176.000 0.019 0.000 1.013 12 Q CA 0.042 55.854 55.803 0.014 0.000 0.798 12 Q CB 0.762 29.501 28.738 0.002 0.000 1.253 12 Q HN 0.707 nan 8.270 nan 0.000 0.457 13 D N 1.786 122.199 120.400 0.022 0.000 3.051 13 D HA -0.134 4.503 4.640 -0.005 0.000 0.218 13 D C -1.043 175.280 176.300 0.039 0.000 1.129 13 D CA 1.301 55.317 54.000 0.027 0.000 0.868 13 D CB -1.394 39.419 40.800 0.021 0.000 1.100 13 D HN 0.695 nan 8.370 nan 0.000 0.429 14 A N -1.083 121.764 122.820 0.045 0.000 2.544 14 A HA 0.552 4.868 4.320 -0.005 0.000 0.291 14 A C 0.337 177.959 177.584 0.064 0.000 1.055 14 A CA -0.611 51.462 52.037 0.061 0.000 0.651 14 A CB 1.029 20.071 19.000 0.070 0.000 1.296 14 A HN -0.121 nan 8.150 nan 0.000 0.431 15 K N -0.277 120.174 120.400 0.085 0.000 2.308 15 K HA 0.476 4.792 4.320 -0.005 0.000 0.197 15 K C 0.530 177.182 176.600 0.086 0.000 1.049 15 K CA 1.270 57.600 56.287 0.071 0.000 0.991 15 K CB 0.733 33.271 32.500 0.063 0.000 0.836 15 K HN 1.027 nan 8.250 nan 0.000 0.500 16 A N 1.215 124.119 122.820 0.141 0.000 2.574 16 A HA 0.676 4.993 4.320 -0.005 0.000 0.297 16 A C -1.493 176.187 177.584 0.159 0.000 1.062 16 A CA -0.710 51.421 52.037 0.157 0.000 0.686 16 A CB 1.260 20.371 19.000 0.186 0.000 1.285 16 A HN 0.109 nan 8.150 nan 0.000 0.403 17 I N 2.000 122.643 120.570 0.122 0.000 2.512 17 I HA 0.457 4.624 4.170 -0.005 0.000 0.287 17 I C -0.425 175.731 176.117 0.065 0.000 1.069 17 I CA -0.126 61.224 61.300 0.083 0.000 1.056 17 I CB 2.099 40.152 38.000 0.088 0.000 1.229 17 I HN 0.795 nan 8.210 nan 0.000 0.429 18 M N 7.662 127.266 119.600 0.008 0.000 2.243 18 M HA 0.685 5.162 4.480 -0.005 0.000 0.324 18 M C -1.959 174.247 176.300 -0.157 0.000 1.031 18 M CA -0.516 54.754 55.300 -0.050 0.000 0.949 18 M CB 1.630 34.223 32.600 -0.011 0.000 1.615 18 M HN 0.352 nan 8.290 nan 0.000 0.430 19 V N 4.959 124.642 119.914 -0.385 0.000 2.407 19 V HA 0.504 4.621 4.120 -0.005 0.000 0.291 19 V C -0.684 174.915 176.094 -0.825 0.000 1.018 19 V CA -0.741 61.187 62.300 -0.620 0.000 0.842 19 V CB 1.655 32.912 31.823 -0.943 0.000 0.996 19 V HN 0.887 nan 8.190 nan 0.000 0.426 20 N N 3.004 121.368 118.700 -0.560 0.000 2.284 20 N HA 0.711 5.448 4.740 -0.005 0.000 0.300 20 N C -0.167 175.024 175.510 -0.532 0.000 1.047 20 N CA -0.255 52.489 53.050 -0.510 0.000 0.821 20 N CB 2.375 40.707 38.487 -0.259 0.000 1.337 20 N HN 0.808 nan 8.380 nan 0.000 0.482 21 G N 2.747 111.235 108.800 -0.521 0.000 4.040 21 G HA2 0.288 4.244 3.960 -0.005 0.000 0.328 21 G HA3 0.288 4.244 3.960 -0.005 0.000 0.328 21 G C -2.810 171.856 174.900 -0.390 0.000 1.503 21 G CA -0.961 43.875 45.100 -0.439 0.000 0.909 21 G HN 0.385 nan 8.290 nan 0.000 0.495 22 P HA 0.110 nan 4.420 nan 0.000 0.271 22 P C -0.589 176.299 177.300 -0.687 0.000 1.220 22 P CA 0.296 63.057 63.100 -0.565 0.000 0.768 22 P CB 1.332 32.653 31.700 -0.632 0.000 0.848 23 Q N 2.380 121.777 119.800 -0.672 0.000 2.381 23 Q HA 0.339 4.676 4.340 -0.005 0.000 0.263 23 Q C -0.539 175.099 176.000 -0.603 0.000 1.030 23 Q CA -0.292 55.182 55.803 -0.549 0.000 0.772 23 Q CB 0.856 29.454 28.738 -0.233 0.000 1.232 23 Q HN 0.437 nan 8.270 nan 0.000 0.476 24 F N 0.435 120.090 119.950 -0.493 0.000 2.706 24 F HA 0.389 4.913 4.527 -0.005 0.000 0.313 24 F C 1.108 176.641 175.800 -0.445 0.000 1.096 24 F CA 0.173 57.855 58.000 -0.531 0.000 1.219 24 F CB 1.262 39.626 39.000 -1.059 0.000 1.051 24 F HN 0.715 nan 8.300 nan 0.000 0.568 25 G N -0.435 108.053 108.800 -0.521 0.000 2.525 25 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.685 25 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.685 25 G C -1.442 172.909 174.900 -0.915 0.000 1.290 25 G CA -1.205 43.553 45.100 -0.570 0.000 0.915 25 G HN 0.056 nan 8.290 nan 0.000 0.548 26 W N 0.042 120.856 121.300 -0.809 0.000 2.619 26 W HA 0.631 5.288 4.660 -0.005 0.000 0.327 26 W C -1.080 174.933 176.519 -0.844 0.000 1.027 26 W CA -0.744 56.146 57.345 -0.758 0.000 1.233 26 W CB 1.837 30.735 29.460 -0.936 0.000 1.370 26 W HN 0.544 nan 8.180 nan 0.000 0.453 27 Y N 0.825 121.295 120.300 0.283 0.000 2.602 27 Y HA 0.692 5.239 4.550 -0.005 0.000 0.342 27 Y C -0.019 176.048 175.900 0.278 0.000 1.029 27 Y CA -1.402 56.857 58.100 0.265 0.000 1.080 27 Y CB 1.839 40.428 38.460 0.214 0.000 1.284 27 Y HN 0.359 nan 8.280 nan 0.000 0.485 28 A N 2.822 125.842 122.820 0.333 0.000 2.359 28 A HA 0.739 5.056 4.320 -0.005 0.000 0.303 28 A C -2.925 174.724 177.584 0.109 0.000 1.066 28 A CA -1.944 50.175 52.037 0.135 0.000 0.730 28 A CB 0.966 20.006 19.000 0.067 0.000 1.211 28 A HN 0.384 nan 8.150 nan 0.000 0.439 29 P HA 0.328 nan 4.420 nan 0.000 0.273 29 P C 0.332 177.657 177.300 0.043 0.000 1.250 29 P CA -0.019 63.073 63.100 -0.014 0.000 0.793 29 P CB 0.543 32.236 31.700 -0.012 0.000 1.011 30 A N 0.548 123.378 122.820 0.016 0.000 2.587 30 A HA -0.127 4.190 4.320 -0.005 0.000 0.233 30 A C 1.073 178.662 177.584 0.008 0.000 1.049 30 A CA 0.188 52.261 52.037 0.060 0.000 0.754 30 A CB -0.956 18.049 19.000 0.007 0.000 0.977 30 A HN 0.694 nan 8.150 nan 0.000 0.509 31 Y N 2.353 122.621 120.300 -0.054 0.000 2.200 31 Y HA -0.042 4.505 4.550 -0.005 0.000 0.290 31 Y C 1.805 177.503 175.900 -0.337 0.000 1.137 31 Y CA 2.136 60.088 58.100 -0.246 0.000 1.163 31 Y CB -0.031 38.366 38.460 -0.106 0.000 0.988 31 Y HN 0.797 nan 8.280 nan 0.000 0.518 32 T N -2.403 112.140 114.554 -0.018 0.000 2.936 32 T HA 0.315 4.662 4.350 -0.005 0.000 0.282 32 T C -1.511 173.185 174.700 -0.007 0.000 1.003 32 T CA -0.570 61.504 62.100 -0.042 0.000 1.005 32 T CB 1.727 70.675 68.868 0.134 0.000 1.097 32 T HN 0.146 nan 8.240 nan 0.000 0.532 33 Y N -0.109 120.119 120.300 -0.120 0.000 2.346 33 Y HA 0.572 5.118 4.550 -0.006 0.000 0.332 33 Y C 0.117 175.983 175.900 -0.056 0.000 0.985 33 Y CA -0.756 57.284 58.100 -0.100 0.000 1.112 33 Y CB 1.387 39.764 38.460 -0.140 0.000 1.170 33 Y HN 1.125 nan 8.280 nan 0.000 0.447 34 G N 5.329 113.762 108.800 -0.612 0.000 2.403 34 G HA2 0.482 4.439 3.960 -0.005 0.000 0.259 34 G HA3 0.482 4.439 3.960 -0.005 0.000 0.259 34 G C -1.577 173.106 174.900 -0.361 0.000 1.244 34 G CA -0.211 44.667 45.100 -0.369 0.000 0.849 34 G HN 0.700 nan 8.290 nan 0.000 0.532 35 I N 0.832 121.335 120.570 -0.111 0.000 2.753 35 I HA 0.646 4.813 4.170 -0.005 0.000 0.291 35 I C -0.229 175.874 176.117 -0.024 0.000 1.425 35 I CA -0.393 60.901 61.300 -0.010 0.000 1.039 35 I CB 2.072 40.150 38.000 0.130 0.000 1.349 35 I HN 0.742 nan 8.210 nan 0.000 0.430 36 G N 7.237 116.023 108.800 -0.022 0.000 2.530 36 G HA2 0.707 4.664 3.960 -0.005 0.000 0.316 36 G HA3 0.707 4.664 3.960 -0.005 0.000 0.316 36 G C -1.770 172.962 174.900 -0.281 0.000 1.298 36 G CA -0.601 44.440 45.100 -0.098 0.000 0.948 36 G HN 0.596 nan 8.290 nan 0.000 0.486 37 L N 3.178 124.074 121.223 -0.546 0.000 2.372 37 L HA 0.450 4.787 4.340 -0.005 0.000 0.274 37 L C -0.923 175.621 176.870 -0.544 0.000 0.988 37 L CA -0.911 53.683 54.840 -0.409 0.000 0.833 37 L CB 2.018 43.945 42.059 -0.220 0.000 1.236 37 L HN 0.501 nan 8.230 nan 0.000 0.410 38 H N 3.015 122.138 119.070 0.088 0.000 2.953 38 H HA 0.708 5.260 4.556 -0.006 0.000 0.290 38 H C 0.061 175.451 175.328 0.104 0.000 1.113 38 H CA -0.566 55.542 56.048 0.101 0.000 1.454 38 H CB 1.998 31.802 29.762 0.070 0.000 1.525 38 H HN 0.828 nan 8.280 nan 0.000 0.505 39 G N 0.239 109.165 108.800 0.210 0.000 2.345 39 G HA2 0.367 4.324 3.960 -0.005 0.000 0.310 39 G HA3 0.367 4.324 3.960 -0.005 0.000 0.310 39 G C -0.239 174.786 174.900 0.208 0.000 1.476 39 G CA -0.239 44.964 45.100 0.171 0.000 0.978 39 G HN 0.832 nan 8.290 nan 0.000 0.656 40 A N -1.237 121.670 122.820 0.145 0.000 2.822 40 A HA 0.364 4.680 4.320 -0.005 0.000 0.287 40 A C 2.488 180.095 177.584 0.039 0.000 1.479 40 A CA 2.314 54.428 52.037 0.128 0.000 0.779 40 A CB -1.514 17.604 19.000 0.197 0.000 1.022 40 A HN 3.250 nan 8.150 nan 0.000 0.532 41 G N -3.678 105.105 108.800 -0.027 0.000 2.254 41 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.225 41 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.225 41 G C 0.031 174.790 174.900 -0.234 0.000 1.003 41 G CA 0.467 45.459 45.100 -0.180 0.000 0.622 41 G HN 1.409 nan 8.290 nan 0.000 0.507 42 Y N 1.201 121.538 120.300 0.062 0.000 2.308 42 Y HA 0.613 5.159 4.550 -0.006 0.000 0.329 42 Y C 0.103 176.041 175.900 0.064 0.000 1.111 42 Y CA -0.617 57.519 58.100 0.059 0.000 1.179 42 Y CB 1.613 40.091 38.460 0.030 0.000 1.201 42 Y HN 0.055 nan 8.280 nan 0.000 0.483 43 D N 2.561 123.101 120.400 0.234 0.000 2.586 43 D HA 0.348 4.985 4.640 -0.005 0.000 0.254 43 D C -1.607 174.781 176.300 0.147 0.000 1.248 43 D CA -0.148 53.974 54.000 0.203 0.000 0.843 43 D CB 0.420 41.354 40.800 0.223 0.000 1.332 43 D HN 0.312 nan 8.370 nan 0.000 0.523 44 V N -0.668 119.255 119.914 0.015 0.000 2.962 44 V HA 0.937 5.054 4.120 -0.005 0.000 0.313 44 V C -0.419 175.599 176.094 -0.127 0.000 1.099 44 V CA -0.522 61.784 62.300 0.010 0.000 0.971 44 V CB 2.073 34.004 31.823 0.181 0.000 1.028 44 V HN 0.199 nan 8.190 nan 0.000 0.430 45 T N 1.345 115.775 114.554 -0.206 0.000 2.933 45 T HA 0.903 5.250 4.350 -0.005 0.000 0.305 45 T C -0.136 174.451 174.700 -0.188 0.000 1.092 45 T CA 0.580 62.568 62.100 -0.186 0.000 1.008 45 T CB 1.137 69.901 68.868 -0.173 0.000 1.102 45 T HN 2.163 nan 8.240 nan 0.000 0.469 46 G N 3.283 112.027 108.800 -0.094 0.000 2.404 46 G HA2 0.404 4.361 3.960 -0.005 0.000 0.253 46 G HA3 0.404 4.361 3.960 -0.005 0.000 0.253 46 G C -1.858 173.047 174.900 0.008 0.000 1.253 46 G CA -0.157 44.915 45.100 -0.047 0.000 0.917 46 G HN 1.177 nan 8.290 nan 0.000 0.480 47 N N -1.712 117.048 118.700 0.100 0.000 2.494 47 N HA 0.731 5.467 4.740 -0.005 0.000 0.270 47 N C -1.175 174.467 175.510 0.219 0.000 1.285 47 N CA -0.122 52.998 53.050 0.117 0.000 0.812 47 N CB 2.531 41.065 38.487 0.077 0.000 1.557 47 N HN 0.728 nan 8.380 nan 0.000 0.487 48 T N 0.309 114.941 114.554 0.130 0.000 2.982 48 T HA 0.518 4.865 4.350 -0.005 0.000 0.321 48 T C -3.090 171.505 174.700 -0.175 0.000 1.229 48 T CA -1.303 60.798 62.100 0.002 0.000 1.044 48 T CB 1.314 70.142 68.868 -0.066 0.000 1.184 48 T HN 0.472 nan 8.240 nan 0.000 0.477 49 P HA 0.277 nan 4.420 nan 0.000 0.268 49 P C 0.070 176.815 177.300 -0.925 0.000 1.204 49 P CA 0.236 62.955 63.100 -0.635 0.000 0.768 49 P CB -0.278 31.095 31.700 -0.545 0.000 0.842 50 F N 1.033 120.502 119.950 -0.802 0.000 3.100 50 F HA -0.277 4.246 4.527 -0.006 0.000 0.283 50 F C 1.312 176.803 175.800 -0.515 0.000 0.900 50 F CA 0.897 58.531 58.000 -0.610 0.000 1.010 50 F CB -2.540 36.144 39.000 -0.527 0.000 1.029 50 F HN 0.568 nan 8.300 nan 0.000 0.637 51 A N -2.354 120.273 122.820 -0.322 0.000 2.748 51 A HA -0.266 4.050 4.320 -0.005 0.000 0.297 51 A C 0.577 178.071 177.584 -0.151 0.000 1.508 51 A CA 0.940 52.832 52.037 -0.241 0.000 0.799 51 A CB -2.318 16.395 19.000 -0.478 0.000 1.011 51 A HN 0.542 nan 8.150 nan 0.000 0.500 52 Y N -1.655 118.589 120.300 -0.093 0.000 2.890 52 Y HA 0.121 4.668 4.550 -0.006 0.000 0.341 52 Y C -0.322 175.505 175.900 -0.121 0.000 1.269 52 Y CA -0.579 57.444 58.100 -0.127 0.000 1.517 52 Y CB -0.546 37.799 38.460 -0.193 0.000 1.314 52 Y HN 0.205 nan 8.280 nan 0.000 0.622 53 P HA -0.124 nan 4.420 nan 0.000 0.216 53 P C 0.407 177.677 177.300 -0.051 0.000 1.154 53 P CA 1.942 65.019 63.100 -0.038 0.000 0.865 53 P CB 0.170 31.833 31.700 -0.063 0.000 0.789 54 G N -0.482 108.310 108.800 -0.012 0.000 2.356 54 G HA2 0.453 4.410 3.960 -0.005 0.000 0.322 54 G HA3 0.453 4.410 3.960 -0.005 0.000 0.322 54 G C -1.024 173.883 174.900 0.011 0.000 1.125 54 G CA -0.333 44.764 45.100 -0.004 0.000 0.885 54 G HN -0.070 nan 8.290 nan 0.000 0.467 55 L N 2.875 124.147 121.223 0.081 0.000 2.385 55 L HA 0.117 4.453 4.340 -0.005 0.000 0.281 55 L C 1.543 178.516 176.870 0.171 0.000 1.106 55 L CA 0.157 55.081 54.840 0.141 0.000 0.856 55 L CB 1.441 43.676 42.059 0.294 0.000 1.186 55 L HN 0.355 nan 8.230 nan 0.000 0.453 56 V N 3.579 123.382 119.914 -0.185 0.000 2.667 56 V HA -0.081 4.036 4.120 -0.005 0.000 0.252 56 V C 0.214 175.982 176.094 -0.543 0.000 1.065 56 V CA 1.110 63.139 62.300 -0.453 0.000 1.083 56 V CB -0.698 30.590 31.823 -0.892 0.000 0.692 56 V HN 0.455 nan 8.190 nan 0.000 0.468 57 F N -0.342 119.769 119.950 0.269 0.000 2.507 57 F HA 0.808 5.331 4.527 -0.005 0.000 0.328 57 F C 0.473 176.183 175.800 -0.150 0.000 1.136 57 F CA -0.398 57.640 58.000 0.064 0.000 0.930 57 F CB 1.605 40.633 39.000 0.047 0.000 1.166 57 F HN 0.055 nan 8.300 nan 0.000 0.436 58 G N 1.619 110.118 108.800 -0.501 0.000 2.327 58 G HA2 0.471 4.428 3.960 -0.005 0.000 0.291 58 G HA3 0.471 4.428 3.960 -0.005 0.000 0.291 58 G C -2.253 171.891 174.900 -1.261 0.000 1.290 58 G CA -0.753 43.978 45.100 -0.614 0.000 0.857 58 G HN 1.046 nan 8.290 nan 0.000 0.520 59 H N -2.009 116.537 119.070 -0.872 0.000 3.008 59 H HA 0.722 5.275 4.556 -0.005 0.000 0.354 59 H C 0.064 175.318 175.328 -0.123 0.000 1.252 59 H CA -0.370 55.257 56.048 -0.702 0.000 1.117 59 H CB 1.507 31.042 29.762 -0.378 0.000 1.857 59 H HN 0.563 nan 8.280 nan 0.000 0.547 60 N N -0.143 118.687 118.700 0.218 0.000 2.200 60 N HA 0.239 4.976 4.740 -0.005 0.000 0.224 60 N C 1.138 176.836 175.510 0.313 0.000 1.179 60 N CA 0.063 53.273 53.050 0.267 0.000 0.877 60 N CB 1.071 39.815 38.487 0.428 0.000 1.072 60 N HN 1.214 nan 8.380 nan 0.000 0.519 61 G N -0.883 108.240 108.800 0.539 0.000 2.241 61 G HA2 -0.313 3.643 3.960 -0.005 0.000 0.244 61 G HA3 -0.313 3.643 3.960 -0.005 0.000 0.244 61 G C 0.560 175.705 174.900 0.409 0.000 0.998 61 G CA 0.494 45.859 45.100 0.441 0.000 0.621 61 G HN 0.257 nan 8.290 nan 0.000 0.519 62 V N 0.734 120.861 119.914 0.354 0.000 2.948 62 V HA 0.478 4.595 4.120 -0.005 0.000 0.234 62 V C 1.195 177.263 176.094 -0.043 0.000 1.205 62 V CA 1.553 63.948 62.300 0.159 0.000 1.234 62 V CB 0.192 32.098 31.823 0.138 0.000 1.020 62 V HN 0.798 nan 8.190 nan 0.000 0.491 63 I N -0.791 119.871 120.570 0.154 0.000 2.910 63 I HA 0.865 5.031 4.170 -0.005 0.000 0.310 63 I C -0.384 175.941 176.117 0.347 0.000 1.043 63 I CA -0.419 60.896 61.300 0.024 0.000 1.053 63 I CB 2.359 40.328 38.000 -0.051 0.000 1.242 63 I HN 0.158 nan 8.210 nan 0.000 0.452 64 S N 2.000 117.815 115.700 0.192 0.000 2.570 64 S HA 0.835 5.302 4.470 -0.005 0.000 0.286 64 S C -1.389 173.270 174.600 0.100 0.000 1.099 64 S CA -0.642 57.584 58.200 0.044 0.000 0.913 64 S CB 1.204 64.408 63.200 0.007 0.000 1.085 64 S HN 0.990 nan 8.310 nan 0.000 0.480 65 W N -0.125 121.236 121.300 0.102 0.000 3.029 65 W HA 0.921 5.577 4.660 -0.006 0.000 0.339 65 W C -0.309 176.350 176.519 0.233 0.000 1.198 65 W CA -0.867 56.567 57.345 0.148 0.000 1.148 65 W CB 0.979 30.554 29.460 0.192 0.000 1.451 65 W HN 1.050 nan 8.180 nan 0.000 0.564 66 G N 0.092 109.223 108.800 0.551 0.000 2.623 66 G HA2 0.578 4.534 3.960 -0.005 0.000 0.290 66 G HA3 0.578 4.534 3.960 -0.005 0.000 0.290 66 G C -1.952 173.384 174.900 0.727 0.000 1.437 66 G CA -0.883 44.554 45.100 0.561 0.000 0.798 66 G HN 0.637 nan 8.290 nan 0.000 0.488 67 S N -1.382 114.772 115.700 0.756 0.000 2.588 67 S HA 0.901 5.368 4.470 -0.005 0.000 0.275 67 S C -0.535 174.498 174.600 0.722 0.000 1.130 67 S CA -0.018 58.667 58.200 0.809 0.000 0.855 67 S CB 1.978 65.614 63.200 0.727 0.000 1.116 67 S HN 1.528 nan 8.310 nan 0.000 0.472 68 T N -0.458 114.531 114.554 0.724 0.000 2.916 68 T HA 0.795 5.142 4.350 -0.005 0.000 0.305 68 T C -0.423 174.559 174.700 0.471 0.000 1.119 68 T CA -0.706 61.705 62.100 0.518 0.000 1.008 68 T CB 1.334 70.492 68.868 0.483 0.000 1.129 68 T HN 0.835 nan 8.240 nan 0.000 0.480 69 A N 1.047 124.088 122.820 0.368 0.000 2.520 69 A HA 0.600 4.917 4.320 -0.005 0.000 0.245 69 A C 1.293 179.072 177.584 0.325 0.000 1.072 69 A CA 0.214 52.386 52.037 0.224 0.000 0.761 69 A CB -0.296 18.711 19.000 0.012 0.000 1.004 69 A HN 1.292 nan 8.150 nan 0.000 0.499 70 G N 0.371 109.372 108.800 0.334 0.000 2.641 70 G HA2 0.327 4.284 3.960 -0.005 0.000 0.211 70 G HA3 0.327 4.284 3.960 -0.005 0.000 0.211 70 G C 0.297 175.615 174.900 0.696 0.000 1.190 70 G CA 0.354 45.742 45.100 0.481 0.000 0.842 70 G HN 0.876 nan 8.290 nan 0.000 0.585 71 F N 0.701 120.849 119.950 0.331 0.000 3.091 71 F HA -0.165 4.358 4.527 -0.005 0.000 0.288 71 F C 1.488 177.412 175.800 0.206 0.000 0.907 71 F CA -0.077 57.957 58.000 0.057 0.000 1.028 71 F CB -1.569 37.188 39.000 -0.404 0.000 1.022 71 F HN 0.377 nan 8.300 nan 0.000 0.665 72 G N -0.249 108.906 108.800 0.591 0.000 2.588 72 G HA2 0.377 4.334 3.960 -0.005 0.000 0.281 72 G HA3 0.377 4.334 3.960 -0.005 0.000 0.281 72 G C -0.770 174.337 174.900 0.344 0.000 1.236 72 G CA -0.197 45.266 45.100 0.606 0.000 0.969 72 G HN 0.182 nan 8.290 nan 0.000 0.504 73 D N -0.214 120.326 120.400 0.233 0.000 2.428 73 D HA 0.210 4.847 4.640 -0.005 0.000 0.221 73 D C -0.135 176.298 176.300 0.222 0.000 1.123 73 D CA -0.613 53.480 54.000 0.155 0.000 0.869 73 D CB 1.138 41.966 40.800 0.046 0.000 1.032 73 D HN 0.311 nan 8.370 nan 0.000 0.506 74 D N 2.057 122.582 120.400 0.208 0.000 2.540 74 D HA 0.085 4.722 4.640 -0.005 0.000 0.229 74 D C -0.409 175.970 176.300 0.132 0.000 1.250 74 D CA -0.233 53.845 54.000 0.130 0.000 0.817 74 D CB 0.088 40.938 40.800 0.082 0.000 1.060 74 D HN 0.064 nan 8.370 nan 0.000 0.508 75 V N 0.852 120.872 119.914 0.177 0.000 2.638 75 V HA 0.463 4.580 4.120 -0.005 0.000 0.306 75 V C -1.035 175.211 176.094 0.253 0.000 1.052 75 V CA -0.677 61.748 62.300 0.209 0.000 0.885 75 V CB 2.139 34.052 31.823 0.150 0.000 0.999 75 V HN -0.002 nan 8.190 nan 0.000 0.424 76 D N 3.456 124.073 120.400 0.361 0.000 2.547 76 D HA 0.575 5.212 4.640 -0.005 0.000 0.231 76 D C -0.910 175.491 176.300 0.167 0.000 1.099 76 D CA -0.404 53.756 54.000 0.267 0.000 0.901 76 D CB 2.529 43.561 40.800 0.386 0.000 1.478 76 D HN 0.165 nan 8.370 nan 0.000 0.471 77 I N 1.150 121.736 120.570 0.026 0.000 2.377 77 I HA 0.342 4.508 4.170 -0.005 0.000 0.293 77 I C -0.480 175.579 176.117 -0.096 0.000 0.987 77 I CA -0.513 60.815 61.300 0.048 0.000 1.185 77 I CB 0.471 38.488 38.000 0.029 0.000 1.341 77 I HN 0.180 nan 8.210 nan 0.000 0.455 78 F N 4.092 123.997 119.950 -0.075 0.000 2.411 78 F HA 0.532 5.056 4.527 -0.005 0.000 0.352 78 F C 0.726 176.460 175.800 -0.110 0.000 1.123 78 F CA -0.720 57.149 58.000 -0.218 0.000 1.044 78 F CB 1.579 40.181 39.000 -0.664 0.000 1.135 78 F HN 0.508 nan 8.300 nan 0.000 0.461 79 A N 4.294 127.121 122.820 0.012 0.000 2.376 79 A HA 0.397 4.713 4.320 -0.005 0.000 0.298 79 A C -0.014 177.518 177.584 -0.086 0.000 1.271 79 A CA -0.603 51.358 52.037 -0.128 0.000 0.926 79 A CB -0.199 18.730 19.000 -0.117 0.000 1.141 79 A HN 0.614 nan 8.150 nan 0.000 0.539 80 E N 1.756 121.889 120.200 -0.111 0.000 2.249 80 E HA 0.207 4.554 4.350 -0.005 0.000 0.280 80 E C -0.253 176.350 176.600 0.006 0.000 1.016 80 E CA -0.642 55.757 56.400 -0.003 0.000 0.830 80 E CB 1.563 31.246 29.700 -0.029 0.000 1.081 80 E HN 0.608 nan 8.360 nan 0.000 0.395 81 R N 3.417 123.969 120.500 0.088 0.000 2.248 81 R HA 0.213 4.550 4.340 -0.005 0.000 0.337 81 R C -0.210 176.238 176.300 0.246 0.000 1.085 81 R CA -0.050 56.114 56.100 0.107 0.000 0.934 81 R CB -0.206 30.125 30.300 0.052 0.000 1.034 81 R HN 0.415 nan 8.270 nan 0.000 0.465 82 L N 1.419 122.782 121.223 0.233 0.000 2.472 82 L HA 0.502 4.839 4.340 -0.005 0.000 0.256 82 L C 0.256 177.331 176.870 0.341 0.000 1.111 82 L CA -0.936 54.088 54.840 0.307 0.000 0.800 82 L CB 1.320 43.444 42.059 0.108 0.000 1.286 82 L HN 0.503 nan 8.230 nan 0.000 0.479 83 S N -1.450 114.333 115.700 0.138 0.000 2.614 83 S HA 0.531 4.998 4.470 -0.005 0.000 0.288 83 S C 0.473 175.007 174.600 -0.110 0.000 1.137 83 S CA -0.081 58.063 58.200 -0.093 0.000 0.992 83 S CB 1.754 64.560 63.200 -0.657 0.000 1.026 83 S HN 0.672 nan 8.310 nan 0.000 0.486 84 A N 3.958 126.730 122.820 -0.080 0.000 1.892 84 A HA -0.057 4.260 4.320 -0.005 0.000 0.218 84 A C 0.502 178.027 177.584 -0.100 0.000 1.188 84 A CA 1.501 53.496 52.037 -0.070 0.000 0.631 84 A CB -0.637 18.334 19.000 -0.049 0.000 0.822 84 A HN 0.857 nan 8.150 nan 0.000 0.447 85 E N -0.403 119.706 120.200 -0.152 0.000 2.156 85 E HA 0.490 4.837 4.350 -0.005 0.000 0.279 85 E C -0.383 176.050 176.600 -0.277 0.000 0.965 85 E CA -0.409 55.886 56.400 -0.175 0.000 0.789 85 E CB 0.910 30.510 29.700 -0.168 0.000 1.098 85 E HN 0.418 nan 8.360 nan 0.000 0.397 86 K N 0.579 120.837 120.400 -0.238 0.000 3.228 86 K HA -0.076 4.241 4.320 -0.005 0.000 0.264 86 K C -2.671 173.869 176.600 -0.101 0.000 1.204 86 K CA -0.164 55.939 56.287 -0.307 0.000 0.797 86 K CB -1.821 30.310 32.500 -0.616 0.000 1.344 86 K HN 0.447 nan 8.250 nan 0.000 0.505 87 P HA 0.229 nan 4.420 nan 0.000 0.275 87 P C 1.030 178.426 177.300 0.160 0.000 1.228 87 P CA 1.496 64.620 63.100 0.039 0.000 0.786 87 P CB 1.189 32.879 31.700 -0.015 0.000 0.927 88 G N -0.011 108.795 108.800 0.009 0.000 2.157 88 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.248 88 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.248 88 G C -0.495 174.406 174.900 0.001 0.000 0.979 88 G CA -0.158 44.923 45.100 -0.032 0.000 0.650 88 G HN 0.479 nan 8.290 nan 0.000 0.529 89 Y N -0.602 119.785 120.300 0.145 0.000 2.598 89 Y HA 0.736 5.283 4.550 -0.005 0.000 0.340 89 Y C 0.142 176.325 175.900 0.471 0.000 1.038 89 Y CA -0.970 57.294 58.100 0.273 0.000 1.100 89 Y CB 1.824 40.402 38.460 0.198 0.000 1.281 89 Y HN 0.525 nan 8.280 nan 0.000 0.488 90 Y N -0.258 120.346 120.300 0.507 0.000 2.558 90 Y HA 0.588 5.135 4.550 -0.005 0.000 0.333 90 Y C -2.195 173.775 175.900 0.117 0.000 1.125 90 Y CA -1.702 56.603 58.100 0.342 0.000 1.039 90 Y CB 0.509 39.056 38.460 0.144 0.000 1.331 90 Y HN 0.469 nan 8.280 nan 0.000 0.456 91 L N 4.451 125.517 121.223 -0.262 0.000 2.361 91 L HA 0.438 4.775 4.340 -0.005 0.000 0.278 91 L C -1.078 175.688 176.870 -0.173 0.000 1.113 91 L CA 0.279 54.739 54.840 -0.634 0.000 0.849 91 L CB -0.451 41.069 42.059 -0.898 0.000 1.155 91 L HN 0.883 nan 8.230 nan 0.000 0.452 92 H N 4.109 122.981 119.070 -0.330 0.000 3.096 92 H HA 0.337 4.890 4.556 -0.005 0.000 0.335 92 H C -0.078 175.160 175.328 -0.151 0.000 0.990 92 H CA -0.570 55.392 56.048 -0.144 0.000 1.393 92 H CB 0.512 30.221 29.762 -0.088 0.000 1.742 92 H HN 0.770 nan 8.280 nan 0.000 0.501 93 N N 3.833 122.247 118.700 -0.475 0.000 2.725 93 N HA -0.226 4.511 4.740 -0.005 0.000 0.251 93 N C 0.665 176.029 175.510 -0.244 0.000 1.031 93 N CA 0.816 53.632 53.050 -0.389 0.000 0.720 93 N CB -0.778 37.401 38.487 -0.513 0.000 0.930 93 N HN 1.150 nan 8.380 nan 0.000 0.543 94 G N -0.642 108.023 108.800 -0.225 0.000 2.148 94 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.254 94 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.254 94 G C -0.139 174.650 174.900 -0.186 0.000 0.981 94 G CA 1.108 46.094 45.100 -0.190 0.000 0.670 94 G HN 0.634 nan 8.290 nan 0.000 0.528 95 K N -1.718 118.549 120.400 -0.222 0.000 2.480 95 K HA 0.609 4.926 4.320 -0.005 0.000 0.258 95 K C -1.197 175.274 176.600 -0.214 0.000 0.990 95 K CA -1.331 54.872 56.287 -0.140 0.000 0.857 95 K CB 1.309 33.781 32.500 -0.047 0.000 1.384 95 K HN 0.040 nan 8.250 nan 0.000 0.446 96 W N 1.791 123.076 121.300 -0.024 0.000 2.316 96 W HA 0.328 4.985 4.660 -0.005 0.000 0.339 96 W C -0.504 176.083 176.519 0.112 0.000 1.002 96 W CA -0.608 56.746 57.345 0.015 0.000 1.465 96 W CB 0.919 30.385 29.460 0.009 0.000 1.300 96 W HN 0.133 nan 8.180 nan 0.000 0.378 97 V N 3.916 123.829 119.914 -0.001 0.000 2.649 97 V HA 0.147 4.264 4.120 -0.005 0.000 0.292 97 V C 0.670 176.621 176.094 -0.239 0.000 1.055 97 V CA -1.060 61.134 62.300 -0.177 0.000 1.023 97 V CB 0.947 32.461 31.823 -0.514 0.000 0.992 97 V HN 0.281 nan 8.190 nan 0.000 0.480 98 K N 3.136 123.373 120.400 -0.272 0.000 2.144 98 K HA 0.466 4.783 4.320 -0.005 0.000 0.270 98 K C -0.321 176.266 176.600 -0.021 0.000 1.005 98 K CA -0.557 55.417 56.287 -0.522 0.000 0.932 98 K CB 0.908 33.064 32.500 -0.573 0.000 1.021 98 K HN 0.589 nan 8.250 nan 0.000 0.462 99 M N 3.549 123.204 119.600 0.092 0.000 2.250 99 M HA 0.194 4.670 4.480 -0.005 0.000 0.344 99 M C -0.188 176.201 176.300 0.148 0.000 1.150 99 M CA -0.369 55.085 55.300 0.257 0.000 1.147 99 M CB 0.740 33.608 32.600 0.447 0.000 1.498 99 M HN 0.382 nan 8.290 nan 0.000 0.461 100 L N 2.218 123.491 121.223 0.083 0.000 2.439 100 L HA 0.314 4.650 4.340 -0.005 0.000 0.269 100 L C 0.209 177.025 176.870 -0.090 0.000 1.179 100 L CA -0.137 54.694 54.840 -0.015 0.000 0.828 100 L CB 0.591 42.628 42.059 -0.036 0.000 1.106 100 L HN 0.808 nan 8.230 nan 0.000 0.467 101 S N 2.741 118.290 115.700 -0.253 0.000 2.570 101 S HA 0.823 5.290 4.470 -0.005 0.000 0.270 101 S C -0.949 173.395 174.600 -0.427 0.000 1.149 101 S CA -1.069 56.796 58.200 -0.559 0.000 0.837 101 S CB 2.731 65.294 63.200 -1.063 0.000 1.124 101 S HN 0.800 nan 8.310 nan 0.000 0.465 102 R N 0.732 120.955 120.500 -0.461 0.000 2.643 102 R HA 0.611 4.948 4.340 -0.005 0.000 0.269 102 R C -1.639 174.432 176.300 -0.383 0.000 1.037 102 R CA -0.686 55.215 56.100 -0.332 0.000 0.894 102 R CB 1.518 31.671 30.300 -0.244 0.000 1.238 102 R HN 0.698 nan 8.270 nan 0.000 0.459 103 E N 1.513 121.522 120.200 -0.318 0.000 2.204 103 E HA 0.240 4.587 4.350 -0.005 0.000 0.276 103 E C -0.939 175.443 176.600 -0.364 0.000 0.974 103 E CA -0.818 55.377 56.400 -0.342 0.000 0.815 103 E CB 1.661 31.224 29.700 -0.230 0.000 1.119 103 E HN 0.423 nan 8.360 nan 0.000 0.393 104 E N 1.569 121.452 120.200 -0.528 0.000 2.248 104 E HA 0.336 4.683 4.350 -0.005 0.000 0.267 104 E C -1.192 175.260 176.600 -0.247 0.000 0.877 104 E CA -0.593 55.533 56.400 -0.457 0.000 0.759 104 E CB 2.293 31.558 29.700 -0.726 0.000 1.182 104 E HN 0.317 nan 8.360 nan 0.000 0.418 105 T N 2.878 117.379 114.554 -0.088 0.000 2.792 105 T HA 0.436 4.783 4.350 -0.005 0.000 0.280 105 T C 0.157 174.890 174.700 0.054 0.000 0.990 105 T CA -0.641 61.461 62.100 0.003 0.000 0.960 105 T CB 0.631 69.491 68.868 -0.014 0.000 0.939 105 T HN 0.195 nan 8.240 nan 0.000 0.439 106 I N 3.763 124.398 120.570 0.108 0.000 2.291 106 I HA 0.236 4.402 4.170 -0.005 0.000 0.290 106 I C 0.847 176.993 176.117 0.049 0.000 1.050 106 I CA -0.534 60.821 61.300 0.091 0.000 1.245 106 I CB 0.202 38.269 38.000 0.112 0.000 1.405 106 I HN 0.539 nan 8.210 nan 0.000 0.478 107 T N 6.049 120.620 114.554 0.028 0.000 2.884 107 T HA 0.419 4.765 4.350 -0.005 0.000 0.298 107 T C 0.311 175.019 174.700 0.014 0.000 0.998 107 T CA -0.236 61.874 62.100 0.017 0.000 1.124 107 T CB 1.392 70.264 68.868 0.007 0.000 0.931 107 T HN 0.297 nan 8.240 nan 0.000 0.531 108 V N 4.116 124.037 119.914 0.012 0.000 2.376 108 V HA 0.333 4.450 4.120 -0.005 0.000 0.287 108 V C 0.132 176.230 176.094 0.007 0.000 1.015 108 V CA -1.263 61.043 62.300 0.010 0.000 0.834 108 V CB 1.395 33.225 31.823 0.013 0.000 1.001 108 V HN 0.746 nan 8.190 nan 0.000 0.428 109 K N 5.473 125.876 120.400 0.005 0.000 2.430 109 K HA 0.033 4.349 4.320 -0.005 0.000 0.280 109 K C 0.718 177.321 176.600 0.006 0.000 1.063 109 K CA 0.931 57.221 56.287 0.004 0.000 1.071 109 K CB -0.446 32.056 32.500 0.003 0.000 0.899 109 K HN 0.684 nan 8.250 nan 0.000 0.473 110 N N 1.819 120.523 118.700 0.006 0.000 2.780 110 N HA -0.153 4.584 4.740 -0.005 0.000 0.248 110 N C -0.342 175.173 175.510 0.008 0.000 1.102 110 N CA 1.368 54.422 53.050 0.007 0.000 0.697 110 N CB -1.400 37.092 38.487 0.007 0.000 1.028 110 N HN 0.801 nan 8.380 nan 0.000 0.554 111 G N -0.915 107.890 108.800 0.009 0.000 2.687 111 G HA2 0.518 4.475 3.960 -0.005 0.000 0.291 111 G HA3 0.518 4.475 3.960 -0.005 0.000 0.291 111 G C -1.162 173.745 174.900 0.012 0.000 1.420 111 G CA -0.601 44.505 45.100 0.011 0.000 0.796 111 G HN 0.100 nan 8.290 nan 0.000 0.485 112 Q N -0.508 119.301 119.800 0.014 0.000 2.354 112 Q HA 0.573 4.910 4.340 -0.005 0.000 0.244 112 Q C 0.565 176.577 176.000 0.020 0.000 0.969 112 Q CA -0.237 55.576 55.803 0.016 0.000 0.885 112 Q CB 1.256 30.004 28.738 0.018 0.000 1.241 112 Q HN 0.800 nan 8.270 nan 0.000 0.461 113 A N 2.757 125.591 122.820 0.022 0.000 2.332 113 A HA 0.273 4.589 4.320 -0.005 0.000 0.258 113 A C -0.606 177.003 177.584 0.043 0.000 1.087 113 A CA -0.107 51.948 52.037 0.029 0.000 0.802 113 A CB 0.537 19.551 19.000 0.024 0.000 1.042 113 A HN 0.765 nan 8.150 nan 0.000 0.489 114 E N -0.297 119.942 120.200 0.064 0.000 2.272 114 E HA 0.498 4.845 4.350 -0.005 0.000 0.269 114 E C -0.963 175.726 176.600 0.149 0.000 0.877 114 E CA -0.547 55.910 56.400 0.094 0.000 0.755 114 E CB 2.161 31.915 29.700 0.090 0.000 1.192 114 E HN 0.746 nan 8.360 nan 0.000 0.422 115 T N 0.469 115.112 114.554 0.148 0.000 2.876 115 T HA 0.759 5.106 4.350 -0.005 0.000 0.289 115 T C -0.832 174.006 174.700 0.231 0.000 1.014 115 T CA -0.647 61.535 62.100 0.137 0.000 0.986 115 T CB 0.660 69.538 68.868 0.018 0.000 1.021 115 T HN 0.425 nan 8.240 nan 0.000 0.458 116 F N -0.660 119.291 119.950 0.002 0.000 2.745 116 F HA 0.833 5.357 4.527 -0.005 0.000 0.316 116 F C -1.118 174.672 175.800 -0.017 0.000 1.155 116 F CA -1.089 56.921 58.000 0.016 0.000 0.937 116 F CB 1.038 40.057 39.000 0.032 0.000 1.361 116 F HN 0.575 nan 8.300 nan 0.000 0.472 117 T N 1.600 116.114 114.554 -0.067 0.000 2.856 117 T HA 0.671 5.018 4.350 -0.005 0.000 0.283 117 T C -1.141 173.473 174.700 -0.143 0.000 1.008 117 T CA -0.626 61.307 62.100 -0.278 0.000 0.997 117 T CB 1.871 70.614 68.868 -0.209 0.000 0.992 117 T HN 0.588 nan 8.240 nan 0.000 0.454 118 V N 2.750 122.472 119.914 -0.321 0.000 2.417 118 V HA 0.487 4.604 4.120 -0.005 0.000 0.291 118 V C -1.021 174.899 176.094 -0.290 0.000 1.024 118 V CA -0.984 61.247 62.300 -0.115 0.000 0.861 118 V CB 1.062 32.856 31.823 -0.050 0.000 0.985 118 V HN 0.833 nan 8.190 nan 0.000 0.436 119 W N 3.977 125.284 121.300 0.012 0.000 2.551 119 W HA 0.822 5.479 4.660 -0.005 0.000 0.330 119 W C 0.226 176.722 176.519 -0.039 0.000 1.063 119 W CA -0.546 56.789 57.345 -0.016 0.000 1.222 119 W CB 1.469 30.926 29.460 -0.006 0.000 1.349 119 W HN 0.456 nan 8.180 nan 0.000 0.536 120 R N 1.160 121.765 120.500 0.175 0.000 2.668 120 R HA 0.641 4.978 4.340 -0.005 0.000 0.272 120 R C -0.546 175.733 176.300 -0.035 0.000 1.019 120 R CA -0.387 55.734 56.100 0.035 0.000 0.894 120 R CB 1.767 32.060 30.300 -0.011 0.000 1.228 120 R HN 0.593 nan 8.270 nan 0.000 0.460 121 T N -1.166 113.284 114.554 -0.172 0.000 2.807 121 T HA 0.194 4.541 4.350 -0.005 0.000 0.277 121 T C 0.846 175.371 174.700 -0.292 0.000 1.006 121 T CA -0.360 61.528 62.100 -0.354 0.000 1.006 121 T CB 1.118 69.457 68.868 -0.882 0.000 1.274 121 T HN 0.283 nan 8.240 nan 0.000 0.569 122 V N 0.666 120.367 119.914 -0.355 0.000 2.469 122 V HA -0.172 3.945 4.120 -0.005 0.000 0.251 122 V C 2.167 177.903 176.094 -0.598 0.000 1.064 122 V CA 2.214 64.239 62.300 -0.458 0.000 1.066 122 V CB -1.281 30.191 31.823 -0.585 0.000 0.667 122 V HN 0.948 nan 8.190 nan 0.000 0.461 123 H N -0.328 118.474 119.070 -0.446 0.000 2.448 123 H HA 0.468 5.021 4.556 -0.005 0.000 0.292 123 H C 0.972 176.094 175.328 -0.342 0.000 1.035 123 H CA 0.716 56.443 56.048 -0.536 0.000 1.349 123 H CB 0.177 29.520 29.762 -0.698 0.000 1.425 123 H HN 0.636 nan 8.280 nan 0.000 0.539 124 G N -0.751 107.959 108.800 -0.150 0.000 2.345 124 G HA2 -0.068 3.888 3.960 -0.005 0.000 0.285 124 G HA3 -0.068 3.888 3.960 -0.005 0.000 0.285 124 G C -1.529 173.337 174.900 -0.056 0.000 1.297 124 G CA -1.036 44.002 45.100 -0.104 0.000 0.875 124 G HN 0.220 nan 8.290 nan 0.000 0.506 125 N N 0.404 119.093 118.700 -0.018 0.000 2.492 125 N HA 0.216 4.953 4.740 -0.005 0.000 0.262 125 N C 0.179 175.725 175.510 0.059 0.000 1.202 125 N CA -0.400 52.670 53.050 0.032 0.000 0.926 125 N CB 0.772 39.289 38.487 0.050 0.000 1.078 125 N HN 0.248 nan 8.380 nan 0.000 0.454 126 I N 3.301 123.927 120.570 0.093 0.000 2.581 126 I HA -0.080 4.087 4.170 -0.005 0.000 0.285 126 I C 1.435 177.633 176.117 0.135 0.000 1.129 126 I CA 0.487 61.852 61.300 0.107 0.000 1.397 126 I CB 0.352 38.426 38.000 0.122 0.000 1.399 126 I HN 0.626 nan 8.210 nan 0.000 0.537 127 L N 6.107 127.413 121.223 0.138 0.000 2.034 127 L HA -0.082 4.255 4.340 -0.005 0.000 0.203 127 L C 0.852 177.808 176.870 0.143 0.000 1.074 127 L CA 1.237 56.158 54.840 0.135 0.000 0.748 127 L CB 0.126 42.264 42.059 0.132 0.000 0.905 127 L HN 0.742 nan 8.230 nan 0.000 0.439 128 Q N -2.023 117.886 119.800 0.182 0.000 2.534 128 Q HA 0.504 4.840 4.340 -0.005 0.000 0.290 128 Q C -1.161 174.945 176.000 0.177 0.000 0.991 128 Q CA -0.898 55.011 55.803 0.178 0.000 0.783 128 Q CB 1.689 30.535 28.738 0.180 0.000 1.470 128 Q HN 0.020 nan 8.270 nan 0.000 0.406 129 T N -2.081 112.538 114.554 0.108 0.000 2.893 129 T HA 0.500 4.847 4.350 -0.005 0.000 0.291 129 T C -1.191 173.539 174.700 0.049 0.000 1.028 129 T CA -0.743 61.375 62.100 0.030 0.000 0.995 129 T CB 1.797 70.646 68.868 -0.031 0.000 1.051 129 T HN 0.560 nan 8.240 nan 0.000 0.470 130 D N 1.090 121.495 120.400 0.009 0.000 2.461 130 D HA 0.285 4.922 4.640 -0.005 0.000 0.240 130 D C 0.945 177.245 176.300 0.000 0.000 1.094 130 D CA -0.427 53.590 54.000 0.029 0.000 0.868 130 D CB 1.590 42.418 40.800 0.046 0.000 1.062 130 D HN 0.621 nan 8.370 nan 0.000 0.530 131 Q N 0.732 120.536 119.800 0.007 0.000 2.119 131 Q HA -0.112 4.225 4.340 -0.005 0.000 0.201 131 Q C 2.039 178.042 176.000 0.005 0.000 0.972 131 Q CA 1.842 57.644 55.803 -0.002 0.000 0.847 131 Q CB 0.031 28.769 28.738 -0.000 0.000 0.903 131 Q HN 0.646 nan 8.270 nan 0.000 0.433 132 T N -1.238 113.325 114.554 0.014 0.000 2.665 132 T HA -0.210 4.137 4.350 -0.005 0.000 0.268 132 T C 2.011 176.720 174.700 0.015 0.000 1.035 132 T CA 1.809 63.919 62.100 0.017 0.000 1.151 132 T CB -0.820 68.062 68.868 0.023 0.000 0.862 132 T HN 0.438 nan 8.240 nan 0.000 0.438 133 T N -1.820 112.742 114.554 0.014 0.000 3.107 133 T HA 0.175 4.521 4.350 -0.005 0.000 0.249 133 T C 0.525 175.227 174.700 0.003 0.000 1.096 133 T CA -0.066 62.040 62.100 0.010 0.000 1.012 133 T CB -0.300 68.574 68.868 0.009 0.000 0.977 133 T HN 0.379 nan 8.240 nan 0.000 0.527 134 Q N 0.979 120.778 119.800 -0.001 0.000 2.451 134 Q HA -0.119 4.218 4.340 -0.005 0.000 0.305 134 Q C -0.713 175.278 176.000 -0.016 0.000 1.345 134 Q CA 0.909 56.714 55.803 0.003 0.000 0.854 134 Q CB -2.698 26.061 28.738 0.035 0.000 1.162 134 Q HN 0.650 nan 8.270 nan 0.000 0.440 135 T N -0.301 114.208 114.554 -0.075 0.000 2.863 135 T HA 0.800 5.147 4.350 -0.005 0.000 0.285 135 T C -0.461 174.090 174.700 -0.248 0.000 1.009 135 T CA 0.024 62.016 62.100 -0.179 0.000 0.989 135 T CB 1.998 70.711 68.868 -0.258 0.000 1.004 135 T HN 0.382 nan 8.240 nan 0.000 0.455 136 A N 2.266 124.912 122.820 -0.290 0.000 2.386 136 A HA 0.780 5.096 4.320 -0.005 0.000 0.311 136 A C -1.755 175.644 177.584 -0.309 0.000 1.068 136 A CA -0.708 51.191 52.037 -0.230 0.000 0.743 136 A CB 0.899 19.820 19.000 -0.133 0.000 1.258 136 A HN 0.793 nan 8.150 nan 0.000 0.429 137 Y N 0.907 121.211 120.300 0.007 0.000 2.328 137 Y HA 0.550 5.097 4.550 -0.005 0.000 0.337 137 Y C 0.716 176.627 175.900 0.017 0.000 1.008 137 Y CA -0.067 58.041 58.100 0.013 0.000 1.129 137 Y CB 1.823 40.295 38.460 0.020 0.000 1.185 137 Y HN 0.819 nan 8.280 nan 0.000 0.476 138 A N 4.124 127.041 122.820 0.160 0.000 2.304 138 A HA 0.551 4.868 4.320 -0.005 0.000 0.323 138 A C -0.562 177.102 177.584 0.134 0.000 1.195 138 A CA -0.995 51.104 52.037 0.103 0.000 0.826 138 A CB 0.656 19.682 19.000 0.043 0.000 1.184 138 A HN 0.741 nan 8.150 nan 0.000 0.496 139 K N 1.728 122.181 120.400 0.089 0.000 2.248 139 K HA 0.437 4.754 4.320 -0.005 0.000 0.281 139 K C -0.418 176.202 176.600 0.035 0.000 1.054 139 K CA -0.032 56.303 56.287 0.080 0.000 0.903 139 K CB 0.737 33.274 32.500 0.062 0.000 1.077 139 K HN 0.614 nan 8.250 nan 0.000 0.474 140 S N 4.726 120.472 115.700 0.076 0.000 2.596 140 S HA 0.455 4.922 4.470 -0.005 0.000 0.318 140 S C -0.986 173.681 174.600 0.111 0.000 1.097 140 S CA -0.963 57.229 58.200 -0.013 0.000 1.080 140 S CB 0.653 63.755 63.200 -0.162 0.000 0.991 140 S HN 0.694 nan 8.310 nan 0.000 0.471 141 R N 2.856 123.302 120.500 -0.090 0.000 2.407 141 R HA 0.616 4.953 4.340 -0.005 0.000 0.303 141 R C 1.134 177.367 176.300 -0.111 0.000 0.981 141 R CA -0.245 55.659 56.100 -0.326 0.000 0.905 141 R CB 1.116 30.664 30.300 -1.253 0.000 1.099 141 R HN 0.717 nan 8.270 nan 0.000 0.459 142 A N 3.572 126.359 122.820 -0.056 0.000 2.119 142 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 142 A C 0.876 178.440 177.584 -0.033 0.000 1.153 142 A CA 0.498 52.517 52.037 -0.031 0.000 0.692 142 A CB -0.315 18.541 19.000 -0.240 0.000 0.799 142 A HN 0.947 nan 8.150 nan 0.000 0.458 143 W N -0.788 120.510 121.300 -0.004 0.000 3.278 143 W HA 0.257 4.914 4.660 -0.005 0.000 0.308 143 W C -0.570 175.946 176.519 -0.005 0.000 1.253 143 W CA -0.521 56.797 57.345 -0.044 0.000 1.759 143 W CB -0.881 28.532 29.460 -0.079 0.000 1.093 143 W HN 0.206 nan 8.180 nan 0.000 0.648 144 D N 1.809 122.112 120.400 -0.162 0.000 2.531 144 D HA 0.187 4.824 4.640 -0.005 0.000 0.239 144 D C 1.550 177.867 176.300 0.027 0.000 1.144 144 D CA 2.391 56.321 54.000 -0.117 0.000 0.869 144 D CB 0.499 41.191 40.800 -0.181 0.000 1.160 144 D HN 0.367 nan 8.370 nan 0.000 0.484 145 G N 3.671 112.514 108.800 0.071 0.000 2.143 145 G HA2 -0.305 3.651 3.960 -0.005 0.000 0.249 145 G HA3 -0.305 3.651 3.960 -0.005 0.000 0.249 145 G C 0.722 175.660 174.900 0.063 0.000 0.981 145 G CA 0.527 45.657 45.100 0.050 0.000 0.665 145 G HN 0.589 nan 8.290 nan 0.000 0.528 146 K N -0.721 119.746 120.400 0.112 0.000 2.564 146 K HA 0.295 4.612 4.320 -0.005 0.000 0.201 146 K C 1.351 177.997 176.600 0.075 0.000 1.086 146 K CA 0.110 56.442 56.287 0.075 0.000 1.062 146 K CB 0.600 33.131 32.500 0.052 0.000 0.849 146 K HN 0.227 nan 8.250 nan 0.000 0.529 147 E N 0.752 121.018 120.200 0.111 0.000 2.031 147 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 147 E C 1.745 178.339 176.600 -0.011 0.000 0.994 147 E CA 1.424 57.854 56.400 0.050 0.000 0.800 147 E CB -0.100 29.648 29.700 0.081 0.000 0.752 147 E HN -0.018 nan 8.360 nan 0.000 0.447 148 V N 1.025 120.937 119.914 -0.003 0.000 2.343 148 V HA -0.264 3.853 4.120 -0.005 0.000 0.247 148 V C 2.208 178.286 176.094 -0.026 0.000 1.051 148 V CA 1.794 64.080 62.300 -0.022 0.000 1.036 148 V CB -0.870 30.945 31.823 -0.013 0.000 0.654 148 V HN 0.362 nan 8.190 nan 0.000 0.451 149 A N -0.314 122.494 122.820 -0.020 0.000 1.972 149 A HA -0.183 4.134 4.320 -0.005 0.000 0.219 149 A C 2.461 180.015 177.584 -0.049 0.000 1.169 149 A CA 2.106 54.124 52.037 -0.031 0.000 0.635 149 A CB -0.551 18.426 19.000 -0.039 0.000 0.810 149 A HN 0.526 nan 8.150 nan 0.000 0.446 150 S N -0.422 115.249 115.700 -0.048 0.000 2.368 150 S HA -0.080 4.387 4.470 -0.005 0.000 0.224 150 S C 1.854 176.499 174.600 0.075 0.000 1.029 150 S CA 1.127 59.302 58.200 -0.041 0.000 0.988 150 S CB -0.449 62.717 63.200 -0.056 0.000 0.838 150 S HN 0.570 nan 8.310 nan 0.000 0.462 151 L N 1.269 122.507 121.223 0.025 0.000 2.042 151 L HA -0.083 4.254 4.340 -0.005 0.000 0.210 151 L C 1.958 178.824 176.870 -0.005 0.000 1.076 151 L CA 1.354 56.195 54.840 0.002 0.000 0.749 151 L CB -0.219 41.782 42.059 -0.097 0.000 0.893 151 L HN 0.311 nan 8.230 nan 0.000 0.432 152 L N -0.750 120.438 121.223 -0.060 0.000 2.156 152 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 152 L C 2.784 179.540 176.870 -0.189 0.000 1.095 152 L CA 0.806 55.536 54.840 -0.183 0.000 0.770 152 L CB -0.681 41.310 42.059 -0.114 0.000 0.914 152 L HN 0.302 nan 8.230 nan 0.000 0.439 153 A N -0.592 122.201 122.820 -0.044 0.000 1.933 153 A HA -0.240 4.076 4.320 -0.005 0.000 0.218 153 A C 2.092 179.720 177.584 0.073 0.000 1.175 153 A CA 1.142 53.165 52.037 -0.024 0.000 0.628 153 A CB -0.801 18.108 19.000 -0.151 0.000 0.814 153 A HN 0.552 nan 8.150 nan 0.000 0.444 154 W N 1.125 122.434 121.300 0.015 0.000 2.425 154 W HA -0.069 4.588 4.660 -0.006 0.000 0.277 154 W C 2.034 178.454 176.519 -0.166 0.000 1.231 154 W CA 1.826 59.155 57.345 -0.027 0.000 1.248 154 W CB -0.796 28.662 29.460 -0.005 0.000 1.117 154 W HN 0.413 nan 8.180 nan 0.000 0.568 155 T N -1.594 112.980 114.554 0.033 0.000 2.770 155 T HA -0.158 4.189 4.350 -0.005 0.000 0.258 155 T C 1.308 176.007 174.700 -0.002 0.000 1.039 155 T CA 1.562 63.618 62.100 -0.074 0.000 1.143 155 T CB -0.619 68.120 68.868 -0.214 0.000 0.866 155 T HN 0.227 nan 8.240 nan 0.000 0.428 156 H N 1.616 120.737 119.070 0.085 0.000 2.491 156 H HA -0.059 4.493 4.556 -0.006 0.000 0.290 156 H C 2.501 177.815 175.328 -0.024 0.000 1.050 156 H CA 1.108 57.187 56.048 0.051 0.000 1.309 156 H CB -0.027 29.733 29.762 -0.002 0.000 1.392 156 H HN 0.483 nan 8.280 nan 0.000 0.554 157 Q N 0.524 120.319 119.800 -0.007 0.000 2.291 157 Q HA -0.098 4.239 4.340 -0.005 0.000 0.205 157 Q C 1.726 177.567 176.000 -0.265 0.000 0.970 157 Q CA 1.262 56.987 55.803 -0.129 0.000 0.876 157 Q CB -0.306 28.254 28.738 -0.296 0.000 0.935 157 Q HN 0.474 nan 8.270 nan 0.000 0.455 158 M N 0.419 119.833 119.600 -0.309 0.000 2.358 158 M HA -0.067 4.410 4.480 -0.005 0.000 0.264 158 M C 1.327 177.647 176.300 0.032 0.000 1.064 158 M CA 1.392 56.497 55.300 -0.325 0.000 1.093 158 M CB -0.137 32.492 32.600 0.049 0.000 1.401 158 M HN 0.189 nan 8.290 nan 0.000 0.440 159 K N 0.371 120.798 120.400 0.045 0.000 2.426 159 K HA 0.256 4.573 4.320 -0.005 0.000 0.193 159 K C 0.633 177.273 176.600 0.067 0.000 1.028 159 K CA -0.121 56.173 56.287 0.012 0.000 1.047 159 K CB 0.134 32.558 32.500 -0.126 0.000 0.821 159 K HN 0.205 nan 8.250 nan 0.000 0.513 160 A N 1.856 124.747 122.820 0.119 0.000 2.445 160 A HA 0.043 4.360 4.320 -0.005 0.000 0.242 160 A C 0.703 178.420 177.584 0.222 0.000 1.075 160 A CA 0.199 52.350 52.037 0.189 0.000 0.777 160 A CB 0.355 19.549 19.000 0.323 0.000 1.013 160 A HN 0.092 nan 8.150 nan 0.000 0.493 161 K N 0.792 121.312 120.400 0.200 0.000 2.402 161 K HA 0.119 4.436 4.320 -0.005 0.000 0.203 161 K C -0.058 176.680 176.600 0.231 0.000 1.077 161 K CA 0.312 56.713 56.287 0.189 0.000 1.051 161 K CB 0.257 32.836 32.500 0.131 0.000 0.907 161 K HN 0.937 nan 8.250 nan 0.000 0.554 162 N N -1.779 117.097 118.700 0.294 0.000 3.039 162 N HA 0.051 4.788 4.740 -0.005 0.000 0.257 162 N C 0.116 175.868 175.510 0.403 0.000 1.497 162 N CA -0.779 52.484 53.050 0.356 0.000 0.861 162 N CB 0.364 38.988 38.487 0.228 0.000 1.479 162 N HN -0.075 nan 8.380 nan 0.000 0.547 163 W N 0.985 122.292 121.300 0.012 0.000 2.335 163 W HA -0.224 4.433 4.660 -0.005 0.000 0.311 163 W C 1.481 177.976 176.519 -0.041 0.000 1.213 163 W CA 2.057 59.227 57.345 -0.291 0.000 1.274 163 W CB 0.040 29.149 29.460 -0.585 0.000 1.148 163 W HN 0.674 nan 8.180 nan 0.000 0.498 164 Q N 0.295 120.091 119.800 -0.006 0.000 2.061 164 Q HA -0.286 4.050 4.340 -0.005 0.000 0.204 164 Q C 2.312 178.264 176.000 -0.081 0.000 0.984 164 Q CA 2.316 58.066 55.803 -0.089 0.000 0.846 164 Q CB -0.745 27.998 28.738 0.008 0.000 0.902 164 Q HN 0.437 nan 8.270 nan 0.000 0.421 165 Q N -0.785 119.033 119.800 0.030 0.000 2.119 165 Q HA -0.186 4.151 4.340 -0.005 0.000 0.201 165 Q C 1.699 177.732 176.000 0.055 0.000 0.972 165 Q CA 1.223 57.047 55.803 0.036 0.000 0.847 165 Q CB -0.222 28.570 28.738 0.090 0.000 0.903 165 Q HN 0.460 nan 8.270 nan 0.000 0.433 166 W N 1.266 122.524 121.300 -0.070 0.000 2.381 166 W HA -0.177 4.480 4.660 -0.006 0.000 0.301 166 W C 2.331 178.733 176.519 -0.196 0.000 1.205 166 W CA 2.223 59.541 57.345 -0.045 0.000 1.285 166 W CB -0.265 29.290 29.460 0.159 0.000 1.133 166 W HN 0.156 nan 8.180 nan 0.000 0.521 167 T N -1.716 112.633 114.554 -0.342 0.000 2.962 167 T HA -0.194 4.153 4.350 -0.005 0.000 0.270 167 T C 1.555 175.907 174.700 -0.581 0.000 1.088 167 T CA 1.485 63.242 62.100 -0.572 0.000 1.127 167 T CB -0.472 68.040 68.868 -0.592 0.000 0.883 167 T HN 0.334 nan 8.240 nan 0.000 0.493 168 Q N 0.299 119.852 119.800 -0.412 0.000 2.124 168 Q HA -0.114 4.223 4.340 -0.005 0.000 0.202 168 Q C 2.614 178.351 176.000 -0.438 0.000 0.977 168 Q CA 1.380 56.949 55.803 -0.390 0.000 0.850 168 Q CB -0.066 28.528 28.738 -0.240 0.000 0.901 168 Q HN 0.527 nan 8.270 nan 0.000 0.429 169 Q N -0.764 118.796 119.800 -0.401 0.000 2.212 169 Q HA 0.029 4.366 4.340 -0.005 0.000 0.199 169 Q C 1.960 177.578 176.000 -0.637 0.000 0.950 169 Q CA 1.114 56.691 55.803 -0.376 0.000 0.863 169 Q CB -0.180 28.441 28.738 -0.195 0.000 0.944 169 Q HN 0.347 nan 8.270 nan 0.000 0.465 170 A N 1.317 123.611 122.820 -0.876 0.000 1.972 170 A HA -0.031 4.286 4.320 -0.005 0.000 0.219 170 A C 2.268 179.214 177.584 -1.064 0.000 1.169 170 A CA 1.574 52.837 52.037 -1.290 0.000 0.635 170 A CB -0.517 17.807 19.000 -1.127 0.000 0.810 170 A HN 0.325 nan 8.150 nan 0.000 0.446 171 A N -0.467 121.665 122.820 -1.147 0.000 2.125 171 A HA -0.098 4.219 4.320 -0.005 0.000 0.219 171 A C 1.934 179.115 177.584 -0.671 0.000 1.156 171 A CA 1.536 52.826 52.037 -1.245 0.000 0.671 171 A CB -0.257 17.901 19.000 -1.402 0.000 0.794 171 A HN 0.520 nan 8.150 nan 0.000 0.459 172 K N -0.765 119.287 120.400 -0.580 0.000 2.358 172 K HA 0.085 4.401 4.320 -0.005 0.000 0.197 172 K C 0.442 176.804 176.600 -0.396 0.000 1.025 172 K CA -0.168 55.885 56.287 -0.390 0.000 1.104 172 K CB 0.352 32.679 32.500 -0.288 0.000 0.855 172 K HN 0.297 nan 8.250 nan 0.000 0.531 173 Q N 1.018 120.457 119.800 -0.601 0.000 2.323 173 Q HA 0.192 4.529 4.340 -0.005 0.000 0.257 173 Q C 0.065 175.774 176.000 -0.486 0.000 1.022 173 Q CA -0.008 55.422 55.803 -0.622 0.000 0.919 173 Q CB 1.450 29.500 28.738 -1.146 0.000 1.220 173 Q HN 0.216 nan 8.270 nan 0.000 0.427 174 A N 5.415 128.047 122.820 -0.312 0.000 2.267 174 A HA 0.214 4.530 4.320 -0.005 0.000 0.213 174 A C 0.690 178.131 177.584 -0.238 0.000 1.192 174 A CA -0.068 51.833 52.037 -0.227 0.000 0.851 174 A CB 0.302 19.254 19.000 -0.080 0.000 0.881 174 A HN 0.663 nan 8.150 nan 0.000 0.494 175 L N -0.247 120.788 121.223 -0.313 0.000 2.436 175 L HA 0.199 4.536 4.340 -0.005 0.000 0.265 175 L C 0.887 177.590 176.870 -0.278 0.000 1.168 175 L CA -0.304 54.311 54.840 -0.374 0.000 0.815 175 L CB 0.717 42.559 42.059 -0.361 0.000 1.109 175 L HN 0.072 nan 8.230 nan 0.000 0.462 176 T N 4.157 118.598 114.554 -0.188 0.000 2.978 176 T HA 0.362 4.709 4.350 -0.005 0.000 0.278 176 T C -0.303 174.356 174.700 -0.068 0.000 0.945 176 T CA -0.337 61.709 62.100 -0.090 0.000 1.070 176 T CB -0.892 68.060 68.868 0.140 0.000 0.948 176 T HN 0.215 nan 8.240 nan 0.000 0.617 177 I N 4.218 124.709 120.570 -0.132 0.000 2.686 177 I HA 0.408 4.575 4.170 -0.005 0.000 0.295 177 I C -0.190 175.955 176.117 0.047 0.000 1.114 177 I CA -1.170 60.163 61.300 0.055 0.000 1.038 177 I CB 2.098 40.207 38.000 0.181 0.000 1.238 177 I HN 0.438 nan 8.210 nan 0.000 0.420 178 N N 3.987 122.870 118.700 0.305 0.000 2.444 178 N HA 0.255 4.991 4.740 -0.005 0.000 0.271 178 N C -1.172 174.587 175.510 0.415 0.000 1.069 178 N CA -0.173 53.055 53.050 0.297 0.000 0.965 178 N CB 1.491 40.322 38.487 0.574 0.000 1.092 178 N HN 0.394 nan 8.380 nan 0.000 0.476 179 W N 2.182 123.414 121.300 -0.115 0.000 2.606 179 W HA 0.408 5.065 4.660 -0.006 0.000 0.332 179 W C -0.588 176.013 176.519 0.138 0.000 1.052 179 W CA -0.470 56.957 57.345 0.135 0.000 1.223 179 W CB 0.485 29.959 29.460 0.024 0.000 1.383 179 W HN 0.357 nan 8.180 nan 0.000 0.524 180 Y N 2.251 123.061 120.300 0.849 0.000 2.499 180 Y HA 0.416 4.963 4.550 -0.006 0.000 0.347 180 Y C -0.851 175.291 175.900 0.403 0.000 0.987 180 Y CA -1.568 56.926 58.100 0.657 0.000 1.044 180 Y CB 1.802 40.541 38.460 0.464 0.000 1.245 180 Y HN 0.319 nan 8.280 nan 0.000 0.461 181 Y N 1.546 121.952 120.300 0.177 0.000 2.462 181 Y HA 0.880 5.426 4.550 -0.005 0.000 0.346 181 Y C -1.213 174.713 175.900 0.043 0.000 0.976 181 Y CA -1.079 56.884 58.100 -0.230 0.000 1.044 181 Y CB 1.473 39.615 38.460 -0.530 0.000 1.230 181 Y HN 0.776 nan 8.280 nan 0.000 0.455 182 A N 4.169 126.686 122.820 -0.504 0.000 2.587 182 A HA 0.729 5.046 4.320 -0.005 0.000 0.293 182 A C -1.793 175.409 177.584 -0.636 0.000 1.087 182 A CA -0.372 51.496 52.037 -0.282 0.000 0.692 182 A CB 1.565 20.613 19.000 0.081 0.000 1.291 182 A HN 0.834 nan 8.150 nan 0.000 0.407 183 D N -1.334 118.708 120.400 -0.597 0.000 2.652 183 D HA 0.429 5.066 4.640 -0.005 0.000 0.285 183 D C 0.725 176.251 176.300 -1.291 0.000 1.173 183 D CA 0.154 53.553 54.000 -1.002 0.000 0.981 183 D CB 0.382 40.928 40.800 -0.424 0.000 1.440 183 D HN 0.673 nan 8.370 nan 0.000 0.485 184 V N -1.192 118.031 119.914 -1.151 0.000 2.720 184 V HA -0.102 4.015 4.120 -0.005 0.000 0.256 184 V C 1.101 177.075 176.094 -0.199 0.000 1.082 184 V CA 1.277 63.248 62.300 -0.548 0.000 1.101 184 V CB -1.008 30.718 31.823 -0.163 0.000 0.693 184 V HN 0.529 nan 8.190 nan 0.000 0.479 185 N N 0.836 119.438 118.700 -0.164 0.000 2.336 185 N HA 0.182 4.919 4.740 -0.005 0.000 0.189 185 N C 1.590 177.072 175.510 -0.045 0.000 1.113 185 N CA 1.043 54.059 53.050 -0.056 0.000 0.858 185 N CB 0.973 39.453 38.487 -0.012 0.000 0.970 185 N HN 0.733 nan 8.380 nan 0.000 0.471 186 G N 0.917 109.672 108.800 -0.076 0.000 2.141 186 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.231 186 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.231 186 G C -0.309 174.562 174.900 -0.048 0.000 0.984 186 G CA -0.385 44.696 45.100 -0.032 0.000 0.660 186 G HN 0.385 nan 8.290 nan 0.000 0.525 187 N N 0.418 119.092 118.700 -0.044 0.000 2.525 187 N HA 0.649 5.386 4.740 -0.005 0.000 0.271 187 N C 0.367 175.883 175.510 0.010 0.000 1.194 187 N CA 0.399 53.393 53.050 -0.093 0.000 0.964 187 N CB 1.116 39.610 38.487 0.012 0.000 1.126 187 N HN 0.680 nan 8.380 nan 0.000 0.452 188 I N -2.935 117.565 120.570 -0.115 0.000 2.769 188 I HA 0.900 5.067 4.170 -0.005 0.000 0.298 188 I C -0.325 175.816 176.117 0.038 0.000 1.128 188 I CA -0.944 60.412 61.300 0.092 0.000 1.031 188 I CB 2.262 40.317 38.000 0.092 0.000 1.235 188 I HN 0.542 nan 8.210 nan 0.000 0.423 189 G N 2.796 111.794 108.800 0.330 0.000 2.684 189 G HA2 0.628 4.585 3.960 -0.005 0.000 0.290 189 G HA3 0.628 4.585 3.960 -0.005 0.000 0.290 189 G C -2.618 172.695 174.900 0.688 0.000 1.425 189 G CA -0.623 44.700 45.100 0.371 0.000 0.822 189 G HN 0.808 nan 8.290 nan 0.000 0.482 190 Y N -0.084 120.553 120.300 0.561 0.000 2.479 190 Y HA 0.665 5.212 4.550 -0.005 0.000 0.338 190 Y C -1.484 174.651 175.900 0.392 0.000 1.055 190 Y CA -1.067 57.260 58.100 0.379 0.000 1.023 190 Y CB 2.175 40.762 38.460 0.211 0.000 1.287 190 Y HN 0.575 nan 8.280 nan 0.000 0.447 191 V N 5.102 124.774 119.914 -0.404 0.000 2.686 191 V HA 0.227 4.344 4.120 -0.005 0.000 0.306 191 V C -1.268 174.397 176.094 -0.715 0.000 1.065 191 V CA -0.887 61.142 62.300 -0.452 0.000 0.894 191 V CB 1.632 33.358 31.823 -0.162 0.000 1.004 191 V HN 0.840 nan 8.190 nan 0.000 0.424 192 H N 3.188 121.821 119.070 -0.728 0.000 2.872 192 H HA 0.520 5.073 4.556 -0.005 0.000 0.273 192 H C 0.541 175.732 175.328 -0.227 0.000 1.205 192 H CA 0.156 55.955 56.048 -0.415 0.000 1.342 192 H CB 0.582 30.120 29.762 -0.374 0.000 1.469 192 H HN 0.867 nan 8.280 nan 0.000 0.487 193 T N 1.760 116.009 114.554 -0.507 0.000 2.816 193 T HA 0.667 5.014 4.350 -0.005 0.000 0.282 193 T C 0.647 175.143 174.700 -0.339 0.000 0.993 193 T CA 0.032 61.857 62.100 -0.458 0.000 0.994 193 T CB 1.280 69.642 68.868 -0.843 0.000 1.025 193 T HN 1.034 nan 8.240 nan 0.000 0.529 194 G N -0.685 107.945 108.800 -0.283 0.000 2.355 194 G HA2 0.495 4.452 3.960 -0.005 0.000 0.619 194 G HA3 0.495 4.452 3.960 -0.005 0.000 0.619 194 G C -0.718 173.923 174.900 -0.432 0.000 1.337 194 G CA -0.494 44.364 45.100 -0.404 0.000 0.993 194 G HN 1.357 nan 8.290 nan 0.000 0.599 195 A N 0.113 122.631 122.820 -0.503 0.000 2.276 195 A HA 0.793 5.110 4.320 -0.005 0.000 0.300 195 A C -0.913 176.279 177.584 -0.653 0.000 1.235 195 A CA -0.193 51.623 52.037 -0.370 0.000 0.867 195 A CB 0.210 19.104 19.000 -0.176 0.000 1.137 195 A HN 1.135 nan 8.150 nan 0.000 0.527 196 Y N 2.903 123.160 120.300 -0.071 0.000 2.409 196 Y HA 0.487 5.034 4.550 -0.005 0.000 0.343 196 Y C -2.159 173.570 175.900 -0.285 0.000 0.973 196 Y CA -2.710 55.306 58.100 -0.139 0.000 1.064 196 Y CB 1.797 40.235 38.460 -0.037 0.000 1.207 196 Y HN 0.501 nan 8.280 nan 0.000 0.452 197 P HA 0.001 nan 4.420 nan 0.000 0.271 197 P C -0.626 176.439 177.300 -0.392 0.000 1.218 197 P CA -0.072 62.560 63.100 -0.779 0.000 0.780 197 P CB 0.984 31.533 31.700 -1.918 0.000 0.901 198 D N 2.775 123.036 120.400 -0.232 0.000 2.467 198 D HA 0.133 4.770 4.640 -0.005 0.000 0.220 198 D C -0.198 176.102 176.300 0.000 0.000 1.103 198 D CA -0.463 53.495 54.000 -0.070 0.000 0.886 198 D CB 0.160 40.961 40.800 0.002 0.000 1.025 198 D HN 0.156 nan 8.370 nan 0.000 0.514 199 R N 2.297 122.781 120.500 -0.027 0.000 2.500 199 R HA 0.285 4.622 4.340 -0.005 0.000 0.275 199 R C 0.428 176.844 176.300 0.194 0.000 1.051 199 R CA -0.879 55.282 56.100 0.101 0.000 1.088 199 R CB 0.707 30.951 30.300 -0.094 0.000 1.063 199 R HN 0.359 nan 8.270 nan 0.000 0.511 200 Q N 0.940 120.935 119.800 0.325 0.000 2.330 200 Q HA 0.044 4.381 4.340 -0.005 0.000 0.279 200 Q C -0.163 176.010 176.000 0.287 0.000 1.024 200 Q CA 0.355 56.313 55.803 0.259 0.000 0.900 200 Q CB 0.854 29.737 28.738 0.242 0.000 1.221 200 Q HN 0.512 nan 8.270 nan 0.000 0.396 201 S N 1.042 116.846 115.700 0.174 0.000 2.593 201 S HA 0.187 4.653 4.470 -0.005 0.000 0.300 201 S C 1.110 175.884 174.600 0.291 0.000 1.267 201 S CA 1.056 59.362 58.200 0.178 0.000 1.065 201 S CB -0.084 63.175 63.200 0.099 0.000 0.807 201 S HN 0.827 nan 8.310 nan 0.000 0.499 202 G N 2.134 111.104 108.800 0.285 0.000 2.157 202 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.248 202 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.248 202 G C -0.030 175.064 174.900 0.323 0.000 0.979 202 G CA 0.124 45.413 45.100 0.315 0.000 0.650 202 G HN 0.868 nan 8.290 nan 0.000 0.529 203 H N 1.488 120.719 119.070 0.269 0.000 2.782 203 H HA 0.489 5.042 4.556 -0.005 0.000 0.285 203 H C -0.792 174.547 175.328 0.017 0.000 1.093 203 H CA -0.247 55.869 56.048 0.114 0.000 1.410 203 H CB 0.913 30.831 29.762 0.262 0.000 1.439 203 H HN 0.181 nan 8.280 nan 0.000 0.469 204 D N 7.099 127.569 120.400 0.118 0.000 2.316 204 D HA 0.098 4.735 4.640 -0.005 0.000 0.245 204 D C -1.814 174.613 176.300 0.211 0.000 1.171 204 D CA -2.026 52.038 54.000 0.108 0.000 0.856 204 D CB 1.600 42.394 40.800 -0.010 0.000 1.090 204 D HN 0.364 nan 8.370 nan 0.000 0.476 205 P HA 0.074 nan 4.420 nan 0.000 0.249 205 P C 0.657 178.008 177.300 0.086 0.000 1.241 205 P CA 0.272 63.457 63.100 0.141 0.000 0.781 205 P CB 0.297 32.002 31.700 0.009 0.000 1.088 206 R N -1.025 119.509 120.500 0.056 0.000 2.290 206 R HA 0.296 4.633 4.340 -0.005 0.000 0.197 206 R C 0.673 176.985 176.300 0.019 0.000 0.913 206 R CA 0.230 56.353 56.100 0.039 0.000 1.040 206 R CB 0.108 30.431 30.300 0.038 0.000 0.992 206 R HN 0.227 nan 8.270 nan 0.000 0.500 207 L N 0.345 121.562 121.223 -0.011 0.000 2.327 207 L HA 0.502 4.839 4.340 -0.005 0.000 0.258 207 L C -2.417 174.386 176.870 -0.111 0.000 1.024 207 L CA -2.705 52.101 54.840 -0.058 0.000 0.825 207 L CB 1.655 43.665 42.059 -0.082 0.000 1.386 207 L HN -0.242 nan 8.230 nan 0.000 0.417 208 P HA 0.139 nan 4.420 nan 0.000 0.268 208 P C -1.086 176.019 177.300 -0.324 0.000 1.208 208 P CA -0.259 62.745 63.100 -0.160 0.000 0.777 208 P CB 0.589 32.286 31.700 -0.004 0.000 0.875 209 V N -1.655 117.965 119.914 -0.490 0.000 2.864 209 V HA 0.677 4.794 4.120 -0.005 0.000 0.314 209 V C -2.680 173.179 176.094 -0.392 0.000 1.073 209 V CA -3.185 58.721 62.300 -0.657 0.000 0.956 209 V CB 1.467 32.719 31.823 -0.953 0.000 1.023 209 V HN 0.313 nan 8.190 nan 0.000 0.435 210 P HA 0.257 nan 4.420 nan 0.000 0.269 210 P C 0.618 178.008 177.300 0.150 0.000 1.209 210 P CA 0.345 63.435 63.100 -0.017 0.000 0.776 210 P CB 0.843 32.588 31.700 0.075 0.000 0.876 211 G N 0.525 109.429 108.800 0.173 0.000 3.523 211 G HA2 0.028 3.985 3.960 -0.005 0.000 0.270 211 G HA3 0.028 3.985 3.960 -0.005 0.000 0.270 211 G C 0.887 176.028 174.900 0.403 0.000 1.134 211 G CA 0.037 45.291 45.100 0.257 0.000 0.825 211 G HN 0.547 nan 8.290 nan 0.000 0.534 212 T N -3.620 111.116 114.554 0.303 0.000 3.118 212 T HA 0.380 4.727 4.350 -0.005 0.000 0.260 212 T C 1.769 176.587 174.700 0.196 0.000 1.139 212 T CA 1.214 63.450 62.100 0.226 0.000 1.085 212 T CB 0.297 69.223 68.868 0.097 0.000 0.934 212 T HN 0.920 nan 8.240 nan 0.000 0.518 213 G N 1.332 110.294 108.800 0.271 0.000 2.905 213 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.196 213 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.196 213 G C 0.878 175.816 174.900 0.065 0.000 1.044 213 G CA -0.005 45.153 45.100 0.097 0.000 0.778 213 G HN 0.428 nan 8.290 nan 0.000 0.474 214 K N 0.117 120.512 120.400 -0.009 0.000 2.217 214 K HA 0.180 4.496 4.320 -0.005 0.000 0.202 214 K C 1.525 177.890 176.600 -0.393 0.000 1.051 214 K CA 1.187 57.322 56.287 -0.254 0.000 0.952 214 K CB -0.239 32.010 32.500 -0.419 0.000 0.736 214 K HN 0.590 nan 8.250 nan 0.000 0.453 215 W N 1.739 123.136 121.300 0.161 0.000 3.278 215 W HA 0.141 4.798 4.660 -0.005 0.000 0.308 215 W C -0.395 176.363 176.519 0.400 0.000 1.253 215 W CA -0.740 56.731 57.345 0.209 0.000 1.759 215 W CB 0.140 29.633 29.460 0.055 0.000 1.093 215 W HN -0.144 nan 8.180 nan 0.000 0.648 216 D N 0.350 121.058 120.400 0.513 0.000 2.506 216 D HA -0.119 4.518 4.640 -0.005 0.000 0.234 216 D C 0.492 177.068 176.300 0.461 0.000 1.143 216 D CA 0.463 54.711 54.000 0.414 0.000 0.871 216 D CB 0.439 41.398 40.800 0.265 0.000 1.190 216 D HN -0.186 nan 8.370 nan 0.000 0.459 217 W N 1.746 123.266 121.300 0.366 0.000 2.187 217 W HA 0.014 4.671 4.660 -0.006 0.000 0.348 217 W C 1.572 178.182 176.519 0.152 0.000 1.282 217 W CA -0.437 57.057 57.345 0.248 0.000 1.271 217 W CB -0.129 29.451 29.460 0.199 0.000 1.170 217 W HN 0.402 nan 8.180 nan 0.000 0.583 218 K N 1.102 121.709 120.400 0.345 0.000 2.361 218 K HA 0.261 4.578 4.320 -0.005 0.000 0.196 218 K C 1.074 177.776 176.600 0.170 0.000 1.039 218 K CA 0.907 57.314 56.287 0.200 0.000 1.001 218 K CB 0.427 33.008 32.500 0.135 0.000 0.795 218 K HN 0.618 nan 8.250 nan 0.000 0.495 219 G N 0.497 109.417 108.800 0.199 0.000 2.373 219 G HA2 0.142 4.099 3.960 -0.005 0.000 0.250 219 G HA3 0.142 4.099 3.960 -0.005 0.000 0.250 219 G C -1.895 173.050 174.900 0.074 0.000 1.304 219 G CA -1.038 44.144 45.100 0.137 0.000 0.948 219 G HN -0.017 nan 8.290 nan 0.000 0.474 220 L N 0.508 121.748 121.223 0.029 0.000 2.342 220 L HA 0.647 4.984 4.340 -0.005 0.000 0.271 220 L C 0.243 177.112 176.870 -0.001 0.000 1.008 220 L CA -0.942 53.883 54.840 -0.025 0.000 0.818 220 L CB 1.851 43.894 42.059 -0.026 0.000 1.296 220 L HN 0.440 nan 8.230 nan 0.000 0.427 221 L N 2.332 123.560 121.223 0.007 0.000 2.436 221 L HA 0.317 4.654 4.340 -0.005 0.000 0.265 221 L C -1.873 175.027 176.870 0.050 0.000 1.168 221 L CA -1.669 53.191 54.840 0.034 0.000 0.815 221 L CB 0.149 42.239 42.059 0.052 0.000 1.109 221 L HN 0.360 nan 8.230 nan 0.000 0.462 222 P HA -0.037 nan 4.420 nan 0.000 0.272 222 P C 0.321 177.675 177.300 0.090 0.000 1.240 222 P CA -0.295 62.842 63.100 0.062 0.000 0.791 222 P CB 0.446 32.173 31.700 0.044 0.000 0.978 223 F N 1.140 121.062 119.950 -0.046 0.000 2.365 223 F HA -0.120 4.404 4.527 -0.005 0.000 0.300 223 F C 2.026 177.796 175.800 -0.051 0.000 1.090 223 F CA 1.425 59.385 58.000 -0.068 0.000 1.408 223 F CB -0.246 38.679 39.000 -0.124 0.000 1.060 223 F HN 0.436 nan 8.300 nan 0.000 0.534 224 E N -0.228 119.906 120.200 -0.111 0.000 2.274 224 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 224 E C 1.875 178.373 176.600 -0.170 0.000 0.996 224 E CA 1.240 57.542 56.400 -0.164 0.000 0.840 224 E CB -0.155 29.520 29.700 -0.042 0.000 0.772 224 E HN 0.378 nan 8.360 nan 0.000 0.491 225 M N 0.677 120.208 119.600 -0.114 0.000 2.419 225 M HA 0.051 4.528 4.480 -0.005 0.000 0.264 225 M C 0.103 176.342 176.300 -0.103 0.000 1.082 225 M CA 0.372 55.630 55.300 -0.070 0.000 1.119 225 M CB -0.856 31.739 32.600 -0.007 0.000 1.398 225 M HN -0.021 nan 8.290 nan 0.000 0.453 226 N N 2.273 120.848 118.700 -0.207 0.000 2.447 226 N HA 0.103 4.839 4.740 -0.005 0.000 0.263 226 N C -2.483 172.876 175.510 -0.252 0.000 1.226 226 N CA -0.683 52.243 53.050 -0.206 0.000 0.906 226 N CB 0.036 38.333 38.487 -0.316 0.000 1.060 226 N HN 0.004 nan 8.380 nan 0.000 0.468 227 P HA -0.010 nan 4.420 nan 0.000 0.262 227 P C -0.695 176.498 177.300 -0.179 0.000 1.182 227 P CA 0.369 63.359 63.100 -0.183 0.000 0.761 227 P CB 0.330 31.852 31.700 -0.297 0.000 0.795 228 K N 0.688 121.053 120.400 -0.057 0.000 2.587 228 K HA 0.766 5.083 4.320 -0.005 0.000 0.276 228 K C -2.146 174.572 176.600 0.198 0.000 0.956 228 K CA -1.086 55.221 56.287 0.033 0.000 0.857 228 K CB 1.794 34.289 32.500 -0.010 0.000 1.431 228 K HN 0.209 nan 8.250 nan 0.000 0.420 229 V N 1.989 122.099 119.914 0.327 0.000 2.924 229 V HA 0.518 4.634 4.120 -0.005 0.000 0.300 229 V C -2.308 173.922 176.094 0.227 0.000 1.227 229 V CA -0.548 61.898 62.300 0.243 0.000 0.954 229 V CB 2.036 33.966 31.823 0.178 0.000 1.055 229 V HN 0.808 nan 8.190 nan 0.000 0.429 230 Y N 5.879 126.105 120.300 -0.124 0.000 2.376 230 Y HA 0.554 5.101 4.550 -0.005 0.000 0.340 230 Y C 0.444 176.176 175.900 -0.280 0.000 0.965 230 Y CA -0.782 57.041 58.100 -0.462 0.000 1.078 230 Y CB 1.519 39.464 38.460 -0.859 0.000 1.193 230 Y HN 0.840 nan 8.280 nan 0.000 0.452 231 N N 5.002 123.274 118.700 -0.714 0.000 2.650 231 N HA -0.150 4.587 4.740 -0.005 0.000 0.272 231 N C -2.754 172.612 175.510 -0.240 0.000 1.058 231 N CA 0.724 53.470 53.050 -0.506 0.000 0.765 231 N CB -0.772 37.297 38.487 -0.697 0.000 0.902 231 N HN 0.475 nan 8.380 nan 0.000 0.551 232 P HA -0.038 nan 4.420 nan 0.000 0.267 232 P C 0.831 178.064 177.300 -0.112 0.000 1.200 232 P CA 0.044 63.074 63.100 -0.115 0.000 0.772 232 P CB 0.740 32.362 31.700 -0.129 0.000 0.855 233 Q N 1.523 121.268 119.800 -0.091 0.000 2.112 233 Q HA -0.195 4.142 4.340 -0.005 0.000 0.206 233 Q C 2.134 178.088 176.000 -0.077 0.000 0.987 233 Q CA 2.244 58.002 55.803 -0.074 0.000 0.858 233 Q CB -0.709 27.995 28.738 -0.057 0.000 0.905 233 Q HN 0.664 nan 8.270 nan 0.000 0.420 234 S N -0.444 115.184 115.700 -0.120 0.000 2.400 234 S HA -0.061 4.406 4.470 -0.005 0.000 0.232 234 S C 1.666 176.240 174.600 -0.043 0.000 1.025 234 S CA 1.106 59.229 58.200 -0.128 0.000 0.993 234 S CB -0.286 62.693 63.200 -0.369 0.000 0.808 234 S HN 0.655 nan 8.310 nan 0.000 0.478 235 G N -0.144 108.623 108.800 -0.056 0.000 2.176 235 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.232 235 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.232 235 G C -0.101 174.881 174.900 0.137 0.000 0.986 235 G CA 0.325 45.448 45.100 0.037 0.000 0.643 235 G HN 1.439 nan 8.290 nan 0.000 0.522 236 Y N -1.584 118.716 120.300 0.000 0.000 2.624 236 Y HA 0.776 5.323 4.550 -0.005 0.000 0.334 236 Y C -1.088 174.835 175.900 0.038 0.000 1.155 236 Y CA -2.383 55.734 58.100 0.029 0.000 1.046 236 Y CB 0.953 39.428 38.460 0.025 0.000 1.316 236 Y HN 0.169 nan 8.280 nan 0.000 0.457 237 I N 2.874 123.574 120.570 0.216 0.000 2.418 237 I HA 0.812 4.979 4.170 -0.005 0.000 0.287 237 I C -0.585 175.702 176.117 0.283 0.000 1.008 237 I CA -0.889 60.499 61.300 0.147 0.000 1.104 237 I CB 1.837 39.966 38.000 0.215 0.000 1.264 237 I HN 0.906 nan 8.210 nan 0.000 0.438 238 A N 6.054 129.019 122.820 0.242 0.000 2.401 238 A HA 0.804 5.121 4.320 -0.005 0.000 0.310 238 A C -1.085 176.593 177.584 0.157 0.000 1.075 238 A CA -0.584 51.601 52.037 0.246 0.000 0.746 238 A CB 1.842 21.014 19.000 0.288 0.000 1.277 238 A HN 0.710 nan 8.150 nan 0.000 0.425 239 N N 0.829 119.633 118.700 0.173 0.000 2.367 239 N HA 0.262 4.998 4.740 -0.005 0.000 0.278 239 N C -2.001 173.691 175.510 0.303 0.000 1.117 239 N CA -0.196 52.987 53.050 0.223 0.000 0.867 239 N CB 1.818 40.501 38.487 0.326 0.000 1.649 239 N HN 0.703 nan 8.380 nan 0.000 0.479 240 W N 3.508 124.898 121.300 0.151 0.000 1.232 240 W HA 0.317 4.973 4.660 -0.005 0.000 0.294 240 W C -0.292 176.362 176.519 0.224 0.000 0.854 240 W CA -0.519 56.920 57.345 0.156 0.000 2.354 240 W CB -1.238 28.285 29.460 0.105 0.000 1.496 240 W HN 0.833 nan 8.180 nan 0.000 0.511 241 N N 0.704 119.729 118.700 0.542 0.000 2.878 241 N HA -0.260 4.477 4.740 -0.005 0.000 0.247 241 N C 0.270 176.168 175.510 0.648 0.000 1.021 241 N CA 1.046 54.472 53.050 0.627 0.000 0.873 241 N CB -1.343 37.521 38.487 0.628 0.000 1.128 241 N HN 0.405 nan 8.380 nan 0.000 0.571 242 N N 0.568 119.520 118.700 0.421 0.000 2.236 242 N HA -0.106 4.631 4.740 -0.005 0.000 0.238 242 N C 0.048 175.165 175.510 -0.654 0.000 1.244 242 N CA 0.636 53.650 53.050 -0.061 0.000 0.848 242 N CB 0.624 39.072 38.487 -0.065 0.000 1.094 242 N HN 0.250 nan 8.380 nan 0.000 0.448 243 S N 1.113 115.910 115.700 -1.505 0.000 2.533 243 S HA 0.123 4.590 4.470 -0.005 0.000 0.282 243 S C -1.280 172.890 174.600 -0.718 0.000 1.304 243 S CA -1.201 55.950 58.200 -1.748 0.000 1.063 243 S CB 0.510 62.947 63.200 -1.271 0.000 0.881 243 S HN 0.522 nan 8.310 nan 0.000 0.493 244 P HA -0.066 nan 4.420 nan 0.000 0.215 244 P C 0.165 177.337 177.300 -0.212 0.000 1.157 244 P CA 1.140 64.070 63.100 -0.283 0.000 0.868 244 P CB 0.092 31.500 31.700 -0.487 0.000 0.788 245 Q N -2.129 117.528 119.800 -0.238 0.000 2.522 245 Q HA 0.282 4.619 4.340 -0.005 0.000 0.285 245 Q C -1.098 174.883 176.000 -0.031 0.000 0.982 245 Q CA -0.959 54.781 55.803 -0.106 0.000 0.805 245 Q CB 1.638 30.323 28.738 -0.088 0.000 1.457 245 Q HN -0.292 nan 8.270 nan 0.000 0.394 246 K N 1.579 121.973 120.400 -0.010 0.000 2.491 246 K HA -0.096 4.221 4.320 -0.005 0.000 0.279 246 K C -0.736 175.901 176.600 0.062 0.000 1.026 246 K CA 1.351 57.651 56.287 0.022 0.000 1.070 246 K CB 0.165 32.674 32.500 0.015 0.000 0.887 246 K HN 0.633 nan 8.250 nan 0.000 0.481 247 D N 1.350 121.800 120.400 0.083 0.000 3.028 247 D HA -0.266 4.371 4.640 -0.005 0.000 0.207 247 D C -0.828 175.546 176.300 0.124 0.000 1.100 247 D CA 0.928 54.983 54.000 0.092 0.000 0.995 247 D CB -1.524 39.312 40.800 0.060 0.000 1.108 247 D HN 0.558 nan 8.370 nan 0.000 0.421 248 Y N 2.130 122.450 120.300 0.033 0.000 2.359 248 Y HA 0.376 4.923 4.550 -0.005 0.000 0.334 248 Y C -1.806 174.217 175.900 0.205 0.000 1.058 248 Y CA -1.395 56.734 58.100 0.048 0.000 1.244 248 Y CB 0.840 39.267 38.460 -0.054 0.000 1.187 248 Y HN -0.148 nan 8.280 nan 0.000 0.510 249 P HA 0.338 nan 4.420 nan 0.000 0.279 249 P C -1.273 176.029 177.300 0.004 0.000 1.239 249 P CA -0.337 62.718 63.100 -0.074 0.000 0.789 249 P CB 1.398 33.001 31.700 -0.161 0.000 0.933 250 A N 2.013 124.842 122.820 0.016 0.000 2.261 250 A HA 0.520 4.837 4.320 -0.005 0.000 0.323 250 A C 0.525 178.021 177.584 -0.147 0.000 1.107 250 A CA -0.556 51.307 52.037 -0.290 0.000 0.883 250 A CB 0.149 18.661 19.000 -0.813 0.000 1.251 250 A HN 0.579 nan 8.150 nan 0.000 0.502 251 S N -0.857 114.737 115.700 -0.177 0.000 2.536 251 S HA -0.079 4.388 4.470 -0.005 0.000 0.290 251 S C 0.800 175.368 174.600 -0.052 0.000 1.302 251 S CA 0.811 58.954 58.200 -0.096 0.000 1.037 251 S CB 0.019 63.075 63.200 -0.240 0.000 0.804 251 S HN 0.787 nan 8.310 nan 0.000 0.506 252 D N 2.670 123.062 120.400 -0.014 0.000 2.349 252 D HA 0.053 4.690 4.640 -0.005 0.000 0.224 252 D C 0.478 176.778 176.300 -0.001 0.000 1.029 252 D CA 0.057 54.063 54.000 0.009 0.000 0.879 252 D CB -0.543 40.275 40.800 0.028 0.000 0.906 252 D HN 0.483 nan 8.370 nan 0.000 0.528 253 L N 1.174 122.364 121.223 -0.055 0.000 2.578 253 L HA -0.029 4.307 4.340 -0.005 0.000 0.279 253 L C 1.320 178.132 176.870 -0.098 0.000 1.227 253 L CA -0.526 54.222 54.840 -0.153 0.000 0.900 253 L CB 0.127 42.066 42.059 -0.201 0.000 1.144 253 L HN 0.103 nan 8.230 nan 0.000 0.496 254 F N 1.755 121.647 119.950 -0.097 0.000 2.293 254 F HA -0.002 4.522 4.527 -0.005 0.000 0.300 254 F C 1.877 177.635 175.800 -0.071 0.000 1.086 254 F CA 0.756 58.713 58.000 -0.070 0.000 1.375 254 F CB -0.623 38.272 39.000 -0.175 0.000 1.045 254 F HN 0.409 nan 8.300 nan 0.000 0.516 255 A N -0.887 121.662 122.820 -0.452 0.000 2.278 255 A HA 0.207 4.524 4.320 -0.005 0.000 0.212 255 A C -0.095 177.443 177.584 -0.077 0.000 1.213 255 A CA -0.119 51.802 52.037 -0.193 0.000 0.840 255 A CB -1.130 17.634 19.000 -0.394 0.000 0.866 255 A HN 0.398 nan 8.150 nan 0.000 0.489 256 F N 0.150 119.966 119.950 -0.224 0.000 2.477 256 F HA 0.685 5.209 4.527 -0.005 0.000 0.335 256 F C -0.876 174.775 175.800 -0.248 0.000 1.130 256 F CA -1.069 56.764 58.000 -0.278 0.000 0.948 256 F CB 1.171 39.947 39.000 -0.372 0.000 1.154 256 F HN -0.056 nan 8.300 nan 0.000 0.439 257 L N 4.799 125.651 121.223 -0.620 0.000 2.434 257 L HA 0.406 4.743 4.340 -0.005 0.000 0.260 257 L C -1.596 175.001 176.870 -0.455 0.000 0.983 257 L CA -0.806 53.804 54.840 -0.383 0.000 0.820 257 L CB 2.348 44.335 42.059 -0.119 0.000 1.361 257 L HN 0.530 nan 8.230 nan 0.000 0.410 258 W N 2.194 123.407 121.300 -0.145 0.000 2.299 258 W HA 0.657 5.313 4.660 -0.006 0.000 0.319 258 W C 0.239 176.737 176.519 -0.035 0.000 1.008 258 W CA -0.972 56.321 57.345 -0.088 0.000 1.384 258 W CB 1.409 30.884 29.460 0.026 0.000 1.220 258 W HN 0.546 nan 8.180 nan 0.000 0.402 259 G N 0.313 109.204 108.800 0.151 0.000 3.211 259 G HA2 0.488 4.445 3.960 -0.005 0.000 0.262 259 G HA3 0.488 4.445 3.960 -0.005 0.000 0.262 259 G C 0.707 175.650 174.900 0.070 0.000 1.352 259 G CA -0.155 45.010 45.100 0.108 0.000 1.004 259 G HN 0.350 nan 8.290 nan 0.000 0.559 260 G N -0.548 108.314 108.800 0.104 0.000 2.448 260 G HA2 0.329 4.286 3.960 -0.005 0.000 0.218 260 G HA3 0.329 4.286 3.960 -0.005 0.000 0.218 260 G C 0.878 175.690 174.900 -0.146 0.000 1.135 260 G CA 1.333 46.490 45.100 0.095 0.000 0.784 260 G HN 1.070 nan 8.290 nan 0.000 0.543 261 A N 0.627 123.243 122.820 -0.340 0.000 2.310 261 A HA 0.533 4.850 4.320 -0.005 0.000 0.300 261 A C -0.789 176.621 177.584 -0.290 0.000 1.269 261 A CA -0.375 51.300 52.037 -0.604 0.000 0.909 261 A CB 0.324 18.892 19.000 -0.720 0.000 1.144 261 A HN 0.188 nan 8.150 nan 0.000 0.540 262 D N 2.251 122.504 120.400 -0.245 0.000 2.964 262 D HA 0.176 4.813 4.640 -0.005 0.000 0.234 262 D C 1.015 177.211 176.300 -0.174 0.000 1.223 262 D CA -0.493 53.408 54.000 -0.165 0.000 0.889 262 D CB 1.351 42.099 40.800 -0.086 0.000 1.609 262 D HN 0.630 nan 8.370 nan 0.000 0.523 263 R N 1.946 122.305 120.500 -0.234 0.000 2.285 263 R HA -0.037 4.300 4.340 -0.005 0.000 0.213 263 R C 1.544 177.826 176.300 -0.029 0.000 1.068 263 R CA 0.521 56.448 56.100 -0.288 0.000 1.004 263 R CB -0.306 29.556 30.300 -0.729 0.000 0.873 263 R HN 0.203 nan 8.270 nan 0.000 0.467 264 V N 1.667 121.633 119.914 0.086 0.000 2.759 264 V HA -0.184 3.932 4.120 -0.005 0.000 0.256 264 V C 1.484 177.646 176.094 0.113 0.000 1.080 264 V CA 2.243 64.678 62.300 0.225 0.000 1.101 264 V CB -0.357 31.576 31.823 0.183 0.000 0.698 264 V HN 0.501 nan 8.190 nan 0.000 0.477 265 T N 0.027 114.594 114.554 0.023 0.000 2.803 265 T HA -0.165 4.182 4.350 -0.005 0.000 0.269 265 T C 1.740 176.424 174.700 -0.026 0.000 1.052 265 T CA 1.551 63.642 62.100 -0.016 0.000 1.136 265 T CB -0.247 68.584 68.868 -0.061 0.000 0.864 265 T HN 0.531 nan 8.240 nan 0.000 0.467 266 E N 0.744 120.944 120.200 0.000 0.000 2.153 266 E HA -0.017 4.330 4.350 -0.005 0.000 0.194 266 E C 2.153 178.710 176.600 -0.072 0.000 0.988 266 E CA 0.764 57.154 56.400 -0.017 0.000 0.811 266 E CB -0.285 29.456 29.700 0.068 0.000 0.746 266 E HN 0.547 nan 8.360 nan 0.000 0.466 267 I N 1.225 121.767 120.570 -0.046 0.000 2.277 267 I HA -0.194 3.973 4.170 -0.005 0.000 0.243 267 I C 1.869 177.836 176.117 -0.250 0.000 1.094 267 I CA 0.783 61.941 61.300 -0.237 0.000 1.393 267 I CB -0.151 37.735 38.000 -0.190 0.000 1.078 267 I HN -0.091 nan 8.210 nan 0.000 0.417 268 D N 1.429 121.766 120.400 -0.106 0.000 2.116 268 D HA -0.196 4.441 4.640 -0.005 0.000 0.193 268 D C 2.228 178.443 176.300 -0.142 0.000 0.998 268 D CA 1.438 55.390 54.000 -0.080 0.000 0.836 268 D CB -0.333 40.494 40.800 0.045 0.000 0.951 268 D HN 0.416 nan 8.370 nan 0.000 0.449 269 R N 0.719 121.145 120.500 -0.123 0.000 2.103 269 R HA -0.094 4.243 4.340 -0.005 0.000 0.242 269 R C 2.630 178.816 176.300 -0.189 0.000 1.142 269 R CA 1.000 57.021 56.100 -0.132 0.000 0.960 269 R CB -0.784 29.445 30.300 -0.117 0.000 0.858 269 R HN 0.222 nan 8.270 nan 0.000 0.439 270 L N 0.876 121.947 121.223 -0.252 0.000 2.156 270 L HA -0.066 4.271 4.340 -0.005 0.000 0.208 270 L C 2.334 178.999 176.870 -0.342 0.000 1.095 270 L CA 0.950 55.612 54.840 -0.298 0.000 0.770 270 L CB -0.403 41.439 42.059 -0.362 0.000 0.914 270 L HN 0.145 nan 8.230 nan 0.000 0.439 271 L N -0.817 120.142 121.223 -0.440 0.000 2.240 271 L HA -0.080 4.256 4.340 -0.005 0.000 0.211 271 L C 2.186 178.822 176.870 -0.390 0.000 1.106 271 L CA 0.777 55.296 54.840 -0.535 0.000 0.793 271 L CB -0.317 41.175 42.059 -0.945 0.000 0.927 271 L HN 0.231 nan 8.230 nan 0.000 0.446 272 E N -0.172 119.867 120.200 -0.269 0.000 2.299 272 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 272 E C 2.094 178.631 176.600 -0.105 0.000 0.998 272 E CA 0.214 56.541 56.400 -0.122 0.000 0.851 272 E CB 0.180 29.854 29.700 -0.043 0.000 0.795 272 E HN 0.398 nan 8.360 nan 0.000 0.492 273 Q N 0.361 120.081 119.800 -0.133 0.000 2.226 273 Q HA -0.064 4.273 4.340 -0.005 0.000 0.204 273 Q C 0.053 175.994 176.000 -0.097 0.000 0.975 273 Q CA 1.012 56.748 55.803 -0.111 0.000 0.866 273 Q CB 0.316 28.975 28.738 -0.132 0.000 0.915 273 Q HN -0.081 nan 8.270 nan 0.000 0.440 274 K N -0.859 119.476 120.400 -0.108 0.000 2.324 274 K HA 0.194 4.511 4.320 -0.005 0.000 0.253 274 K C -2.130 174.429 176.600 -0.069 0.000 0.932 274 K CA -2.019 54.216 56.287 -0.086 0.000 0.799 274 K CB 1.836 34.278 32.500 -0.096 0.000 1.154 274 K HN -0.219 nan 8.250 nan 0.000 0.425 275 P HA -0.089 nan 4.420 nan 0.000 0.215 275 P C -0.369 176.916 177.300 -0.024 0.000 1.157 275 P CA 1.152 64.235 63.100 -0.028 0.000 0.863 275 P CB 0.401 32.089 31.700 -0.021 0.000 0.787 276 R N -1.302 119.181 120.500 -0.029 0.000 2.837 276 R HA 0.646 4.982 4.340 -0.005 0.000 0.271 276 R C -1.107 175.173 176.300 -0.034 0.000 0.993 276 R CA -0.947 55.141 56.100 -0.021 0.000 0.931 276 R CB 1.505 31.800 30.300 -0.009 0.000 1.206 276 R HN -0.123 nan 8.270 nan 0.000 0.474 277 L N 0.605 121.812 121.223 -0.026 0.000 2.365 277 L HA 0.446 4.783 4.340 -0.005 0.000 0.273 277 L C 0.425 177.291 176.870 -0.006 0.000 1.000 277 L CA -0.525 54.297 54.840 -0.031 0.000 0.819 277 L CB 2.073 44.105 42.059 -0.045 0.000 1.284 277 L HN 0.765 nan 8.230 nan 0.000 0.418 278 T N -1.139 113.409 114.554 -0.010 0.000 2.824 278 T HA 0.547 4.894 4.350 -0.005 0.000 0.277 278 T C 1.276 175.982 174.700 0.010 0.000 0.975 278 T CA -0.057 62.043 62.100 -0.001 0.000 0.966 278 T CB 1.187 70.047 68.868 -0.013 0.000 1.054 278 T HN 0.605 nan 8.240 nan 0.000 0.533 279 A N 0.704 123.528 122.820 0.006 0.000 1.865 279 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 279 A C 2.071 179.642 177.584 -0.021 0.000 1.191 279 A CA 1.809 53.845 52.037 -0.003 0.000 0.623 279 A CB -1.174 17.802 19.000 -0.040 0.000 0.826 279 A HN 0.910 nan 8.150 nan 0.000 0.444 280 D N -0.509 119.852 120.400 -0.065 0.000 2.144 280 D HA -0.144 4.493 4.640 -0.005 0.000 0.199 280 D C 2.206 178.516 176.300 0.016 0.000 0.984 280 D CA 1.518 55.486 54.000 -0.053 0.000 0.834 280 D CB -0.327 40.422 40.800 -0.085 0.000 0.955 280 D HN 0.680 nan 8.370 nan 0.000 0.465 281 Q N 0.229 120.026 119.800 -0.004 0.000 2.172 281 Q HA 0.048 4.385 4.340 -0.005 0.000 0.200 281 Q C 2.206 178.208 176.000 0.003 0.000 0.964 281 Q CA 1.070 56.859 55.803 -0.023 0.000 0.855 281 Q CB -0.015 28.692 28.738 -0.052 0.000 0.918 281 Q HN 0.178 nan 8.270 nan 0.000 0.444 282 A N 0.971 123.834 122.820 0.072 0.000 1.972 282 A HA -0.179 4.138 4.320 -0.005 0.000 0.219 282 A C 1.710 179.478 177.584 0.307 0.000 1.169 282 A CA 0.862 53.018 52.037 0.197 0.000 0.635 282 A CB -0.914 18.225 19.000 0.232 0.000 0.810 282 A HN 0.672 nan 8.150 nan 0.000 0.446 283 W N 0.808 122.121 121.300 0.022 0.000 2.418 283 W HA -0.140 4.516 4.660 -0.005 0.000 0.292 283 W C 1.287 177.788 176.519 -0.029 0.000 1.213 283 W CA 1.851 59.184 57.345 -0.020 0.000 1.283 283 W CB -0.281 29.085 29.460 -0.157 0.000 1.119 283 W HN 0.497 nan 8.180 nan 0.000 0.542 284 D N 0.147 120.555 120.400 0.013 0.000 2.218 284 D HA -0.176 4.461 4.640 -0.005 0.000 0.204 284 D C 2.152 178.301 176.300 -0.251 0.000 0.976 284 D CA 1.290 55.211 54.000 -0.132 0.000 0.853 284 D CB -0.095 40.645 40.800 -0.098 0.000 0.939 284 D HN -0.067 nan 8.370 nan 0.000 0.481 285 V N 0.419 120.187 119.914 -0.242 0.000 2.594 285 V HA -0.225 3.892 4.120 -0.005 0.000 0.253 285 V C 2.323 178.221 176.094 -0.327 0.000 1.069 285 V CA 1.026 63.076 62.300 -0.417 0.000 1.082 285 V CB -0.407 30.907 31.823 -0.849 0.000 0.680 285 V HN 0.313 nan 8.190 nan 0.000 0.469 286 I N -0.051 120.412 120.570 -0.179 0.000 2.142 286 I HA -0.283 3.884 4.170 -0.005 0.000 0.240 286 I C 2.733 178.655 176.117 -0.324 0.000 1.078 286 I CA 2.065 63.241 61.300 -0.207 0.000 1.343 286 I CB -0.460 37.265 38.000 -0.458 0.000 1.046 286 I HN 0.199 nan 8.210 nan 0.000 0.405 287 R N 0.837 120.985 120.500 -0.586 0.000 2.081 287 R HA -0.222 4.115 4.340 -0.005 0.000 0.235 287 R C 2.305 178.340 176.300 -0.442 0.000 1.131 287 R CA 1.700 57.275 56.100 -0.875 0.000 0.960 287 R CB -0.120 29.503 30.300 -1.129 0.000 0.856 287 R HN 0.440 nan 8.270 nan 0.000 0.436 288 Q N -0.498 119.099 119.800 -0.338 0.000 2.016 288 Q HA -0.123 4.214 4.340 -0.005 0.000 0.200 288 Q C 2.132 178.030 176.000 -0.170 0.000 0.978 288 Q CA 2.235 57.893 55.803 -0.242 0.000 0.833 288 Q CB -0.180 28.410 28.738 -0.248 0.000 0.895 288 Q HN 0.516 nan 8.270 nan 0.000 0.427 289 T N -1.884 112.563 114.554 -0.178 0.000 2.962 289 T HA -0.029 4.317 4.350 -0.005 0.000 0.270 289 T C 2.032 176.778 174.700 0.076 0.000 1.088 289 T CA 1.148 63.214 62.100 -0.056 0.000 1.127 289 T CB -0.184 68.582 68.868 -0.170 0.000 0.883 289 T HN 0.011 nan 8.240 nan 0.000 0.493 290 S N 1.503 117.220 115.700 0.027 0.000 2.383 290 S HA -0.007 4.460 4.470 -0.005 0.000 0.229 290 S C 2.097 176.780 174.600 0.139 0.000 1.030 290 S CA 1.047 59.311 58.200 0.107 0.000 1.002 290 S CB -0.198 63.072 63.200 0.117 0.000 0.829 290 S HN 0.567 nan 8.310 nan 0.000 0.467 291 R N 0.057 120.595 120.500 0.064 0.000 2.362 291 R HA 0.230 4.567 4.340 -0.005 0.000 0.227 291 R C 0.243 176.537 176.300 -0.009 0.000 0.905 291 R CA -0.116 56.019 56.100 0.058 0.000 1.067 291 R CB 0.197 30.510 30.300 0.021 0.000 1.078 291 R HN 0.139 nan 8.270 nan 0.000 0.516 292 Q N 2.006 121.796 119.800 -0.017 0.000 2.297 292 Q HA -0.033 4.304 4.340 -0.005 0.000 0.267 292 Q C -0.725 175.238 176.000 -0.063 0.000 1.006 292 Q CA 0.321 56.074 55.803 -0.084 0.000 0.896 292 Q CB 0.665 29.369 28.738 -0.056 0.000 1.186 292 Q HN 0.026 nan 8.270 nan 0.000 0.392 293 D N 3.902 124.219 120.400 -0.138 0.000 2.390 293 D HA 0.000 4.637 4.640 -0.005 0.000 0.249 293 D C 0.245 176.509 176.300 -0.059 0.000 1.144 293 D CA 0.026 54.007 54.000 -0.032 0.000 0.880 293 D CB 0.855 41.677 40.800 0.038 0.000 1.182 293 D HN 0.723 nan 8.370 nan 0.000 0.451 294 L N 3.211 124.406 121.223 -0.047 0.000 2.558 294 L HA 0.073 4.410 4.340 -0.005 0.000 0.225 294 L C 1.365 178.211 176.870 -0.041 0.000 1.128 294 L CA 0.208 54.992 54.840 -0.093 0.000 0.868 294 L CB -0.211 41.745 42.059 -0.171 0.000 1.006 294 L HN 0.316 nan 8.230 nan 0.000 0.454 295 N N -0.549 118.207 118.700 0.093 0.000 2.322 295 N HA -0.016 4.721 4.740 -0.005 0.000 0.181 295 N C 1.566 177.217 175.510 0.235 0.000 1.088 295 N CA -0.096 53.099 53.050 0.242 0.000 0.885 295 N CB 0.255 39.038 38.487 0.493 0.000 1.013 295 N HN 0.047 nan 8.380 nan 0.000 0.472 296 L N 1.866 123.171 121.223 0.137 0.000 1.971 296 L HA -0.143 4.194 4.340 -0.005 0.000 0.215 296 L C 2.267 179.152 176.870 0.026 0.000 1.072 296 L CA 1.797 56.689 54.840 0.087 0.000 0.758 296 L CB -0.483 41.529 42.059 -0.078 0.000 0.889 296 L HN 0.079 nan 8.230 nan 0.000 0.433 297 R N -0.820 119.646 120.500 -0.057 0.000 2.119 297 R HA -0.206 4.131 4.340 -0.005 0.000 0.246 297 R C 2.297 178.542 176.300 -0.091 0.000 1.146 297 R CA 2.217 58.266 56.100 -0.085 0.000 0.962 297 R CB -0.401 29.827 30.300 -0.121 0.000 0.863 297 R HN 0.485 nan 8.270 nan 0.000 0.442 298 L N -1.033 120.079 121.223 -0.185 0.000 2.056 298 L HA -0.108 4.229 4.340 -0.005 0.000 0.207 298 L C 1.342 178.020 176.870 -0.319 0.000 1.078 298 L CA 1.184 55.787 54.840 -0.395 0.000 0.749 298 L CB -0.140 41.389 42.059 -0.882 0.000 0.901 298 L HN 0.180 nan 8.230 nan 0.000 0.433 299 F N -2.005 118.056 119.950 0.185 0.000 2.688 299 F HA 0.135 4.659 4.527 -0.005 0.000 0.310 299 F C 1.495 177.301 175.800 0.011 0.000 1.098 299 F CA -0.329 57.777 58.000 0.177 0.000 1.228 299 F CB 0.001 39.184 39.000 0.306 0.000 1.042 299 F HN -0.138 nan 8.300 nan 0.000 0.557 300 L N 2.187 123.483 121.223 0.122 0.000 2.027 300 L HA 0.056 4.393 4.340 -0.005 0.000 0.206 300 L C -0.645 176.239 176.870 0.024 0.000 1.074 300 L CA 2.068 56.931 54.840 0.038 0.000 0.745 300 L CB -1.536 40.536 42.059 0.022 0.000 0.898 300 L HN -0.129 nan 8.230 nan 0.000 0.433 301 P HA -0.151 nan 4.420 nan 0.000 0.216 301 P C 1.620 178.947 177.300 0.045 0.000 1.153 301 P CA 1.898 65.017 63.100 0.032 0.000 0.858 301 P CB -0.221 31.499 31.700 0.033 0.000 0.789 302 T N -0.556 114.056 114.554 0.096 0.000 2.788 302 T HA -0.064 4.282 4.350 -0.005 0.000 0.268 302 T C 1.701 176.438 174.700 0.062 0.000 1.044 302 T CA 1.028 63.200 62.100 0.119 0.000 1.139 302 T CB -0.799 68.234 68.868 0.275 0.000 0.867 302 T HN 0.048 nan 8.240 nan 0.000 0.454 303 L N 0.435 121.646 121.223 -0.019 0.000 2.156 303 L HA -0.054 4.282 4.340 -0.005 0.000 0.208 303 L C 2.807 179.638 176.870 -0.066 0.000 1.095 303 L CA 1.182 55.949 54.840 -0.122 0.000 0.770 303 L CB -0.418 41.462 42.059 -0.298 0.000 0.914 303 L HN 0.256 nan 8.230 nan 0.000 0.439 304 Q N -0.385 119.391 119.800 -0.040 0.000 2.046 304 Q HA -0.149 4.187 4.340 -0.005 0.000 0.200 304 Q C 2.490 178.477 176.000 -0.021 0.000 0.975 304 Q CA 1.526 57.311 55.803 -0.031 0.000 0.836 304 Q CB -0.245 28.480 28.738 -0.021 0.000 0.896 304 Q HN 0.547 nan 8.270 nan 0.000 0.428 305 A N 1.009 123.823 122.820 -0.009 0.000 1.902 305 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 305 A C 2.234 179.812 177.584 -0.010 0.000 1.181 305 A CA 1.698 53.730 52.037 -0.008 0.000 0.623 305 A CB -0.786 18.212 19.000 -0.002 0.000 0.818 305 A HN 0.405 nan 8.150 nan 0.000 0.443 306 A N -0.722 122.097 122.820 -0.002 0.000 2.066 306 A HA 0.046 4.363 4.320 -0.005 0.000 0.218 306 A C 2.030 179.610 177.584 -0.008 0.000 1.157 306 A CA 2.004 54.042 52.037 0.002 0.000 0.670 306 A CB -0.772 18.247 19.000 0.032 0.000 0.804 306 A HN 0.789 nan 8.150 nan 0.000 0.453 307 T N -2.878 111.663 114.554 -0.021 0.000 3.129 307 T HA 0.131 4.478 4.350 -0.005 0.000 0.267 307 T C 1.508 176.187 174.700 -0.034 0.000 1.018 307 T CA 0.732 62.813 62.100 -0.031 0.000 0.903 307 T CB -0.191 68.649 68.868 -0.046 0.000 1.067 307 T HN 0.474 nan 8.240 nan 0.000 0.549 308 S N 1.320 117.003 115.700 -0.028 0.000 2.399 308 S HA 0.070 4.537 4.470 -0.005 0.000 0.231 308 S C 2.057 176.640 174.600 -0.028 0.000 1.022 308 S CA 0.856 59.039 58.200 -0.028 0.000 0.983 308 S CB -0.975 62.212 63.200 -0.023 0.000 0.803 308 S HN 0.602 nan 8.310 nan 0.000 0.480 309 G N 0.912 109.696 108.800 -0.026 0.000 3.314 309 G HA2 0.447 4.404 3.960 -0.005 0.000 0.238 309 G HA3 0.447 4.404 3.960 -0.005 0.000 0.238 309 G C 0.145 175.027 174.900 -0.029 0.000 1.184 309 G CA -0.461 44.624 45.100 -0.025 0.000 0.806 309 G HN 0.397 nan 8.290 nan 0.000 0.536 310 L N 1.545 122.747 121.223 -0.035 0.000 2.357 310 L HA 0.368 4.704 4.340 -0.005 0.000 0.273 310 L C 1.084 177.925 176.870 -0.050 0.000 1.080 310 L CA -0.770 54.044 54.840 -0.043 0.000 0.803 310 L CB 1.521 43.549 42.059 -0.052 0.000 1.174 310 L HN 0.141 nan 8.230 nan 0.000 0.443 311 T N -1.960 112.562 114.554 -0.053 0.000 2.868 311 T HA 0.005 4.352 4.350 -0.005 0.000 0.292 311 T C 0.771 175.428 174.700 -0.072 0.000 1.028 311 T CA -0.446 61.620 62.100 -0.056 0.000 1.059 311 T CB 1.251 70.088 68.868 -0.051 0.000 0.991 311 T HN 0.727 nan 8.240 nan 0.000 0.531 312 Q N 0.950 120.710 119.800 -0.068 0.000 2.234 312 Q HA -0.161 4.176 4.340 -0.005 0.000 0.206 312 Q C 1.829 177.770 176.000 -0.099 0.000 0.980 312 Q CA 1.803 57.559 55.803 -0.079 0.000 0.869 312 Q CB -0.360 28.340 28.738 -0.062 0.000 0.912 312 Q HN 0.909 nan 8.270 nan 0.000 0.436 313 S N -0.641 115.002 115.700 -0.095 0.000 2.575 313 S HA 0.038 4.505 4.470 -0.005 0.000 0.215 313 S C 0.226 174.732 174.600 -0.156 0.000 0.966 313 S CA -0.282 57.851 58.200 -0.112 0.000 0.911 313 S CB 0.265 63.418 63.200 -0.078 0.000 0.780 313 S HN 0.243 nan 8.310 nan 0.000 0.514 314 D N 3.116 123.422 120.400 -0.157 0.000 2.325 314 D HA 0.237 4.873 4.640 -0.005 0.000 0.251 314 D C -1.667 174.453 176.300 -0.300 0.000 1.196 314 D CA -2.031 51.853 54.000 -0.192 0.000 0.866 314 D CB 1.729 42.449 40.800 -0.135 0.000 1.101 314 D HN 0.028 nan 8.370 nan 0.000 0.476 315 P HA -0.130 nan 4.420 nan 0.000 0.215 315 P C 1.176 178.157 177.300 -0.531 0.000 1.153 315 P CA 1.147 63.738 63.100 -0.849 0.000 0.853 315 P CB 0.276 30.890 31.700 -1.811 0.000 0.788 316 R N -0.300 120.016 120.500 -0.308 0.000 2.103 316 R HA -0.159 4.178 4.340 -0.005 0.000 0.242 316 R C 2.545 178.776 176.300 -0.114 0.000 1.142 316 R CA 1.668 57.700 56.100 -0.115 0.000 0.960 316 R CB -0.703 29.571 30.300 -0.043 0.000 0.858 316 R HN 0.166 nan 8.270 nan 0.000 0.439 317 R N 1.221 121.637 120.500 -0.141 0.000 2.092 317 R HA -0.118 4.219 4.340 -0.005 0.000 0.231 317 R C 2.108 178.329 176.300 -0.132 0.000 1.119 317 R CA 1.437 57.467 56.100 -0.118 0.000 0.970 317 R CB 0.022 30.257 30.300 -0.107 0.000 0.864 317 R HN 0.307 nan 8.270 nan 0.000 0.440 318 Q N 0.491 120.179 119.800 -0.186 0.000 2.050 318 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 318 Q C 2.296 178.207 176.000 -0.148 0.000 0.980 318 Q CA 1.735 57.427 55.803 -0.185 0.000 0.840 318 Q CB -0.220 28.361 28.738 -0.262 0.000 0.898 318 Q HN 0.395 nan 8.270 nan 0.000 0.424 319 L N 0.275 121.427 121.223 -0.118 0.000 2.013 319 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 319 L C 2.416 179.245 176.870 -0.067 0.000 1.073 319 L CA 1.097 55.907 54.840 -0.050 0.000 0.753 319 L CB -0.705 41.384 42.059 0.050 0.000 0.890 319 L HN 0.110 nan 8.230 nan 0.000 0.432 320 V N -0.471 119.394 119.914 -0.081 0.000 2.626 320 V HA -0.206 3.911 4.120 -0.005 0.000 0.252 320 V C 2.336 178.394 176.094 -0.060 0.000 1.067 320 V CA 1.503 63.754 62.300 -0.081 0.000 1.081 320 V CB -0.510 31.258 31.823 -0.092 0.000 0.686 320 V HN 0.464 nan 8.190 nan 0.000 0.468 321 E N 0.072 120.230 120.200 -0.070 0.000 2.152 321 E HA -0.134 4.212 4.350 -0.005 0.000 0.192 321 E C 2.283 178.855 176.600 -0.048 0.000 0.983 321 E CA 1.568 57.934 56.400 -0.057 0.000 0.818 321 E CB -0.269 29.389 29.700 -0.070 0.000 0.758 321 E HN 0.610 nan 8.360 nan 0.000 0.467 322 T N 2.314 116.824 114.554 -0.073 0.000 2.652 322 T HA -0.162 4.185 4.350 -0.005 0.000 0.267 322 T C 2.080 176.772 174.700 -0.013 0.000 1.039 322 T CA 0.961 63.013 62.100 -0.081 0.000 1.153 322 T CB -0.315 68.466 68.868 -0.144 0.000 0.863 322 T HN 0.096 nan 8.240 nan 0.000 0.428 323 L N 0.689 121.920 121.223 0.014 0.000 2.042 323 L HA -0.137 4.200 4.340 -0.005 0.000 0.210 323 L C 2.928 179.886 176.870 0.147 0.000 1.076 323 L CA 1.306 56.224 54.840 0.131 0.000 0.749 323 L CB -1.155 40.951 42.059 0.079 0.000 0.893 323 L HN 0.304 nan 8.230 nan 0.000 0.432 324 T N -0.897 113.693 114.554 0.059 0.000 2.881 324 T HA -0.151 4.196 4.350 -0.005 0.000 0.270 324 T C 1.968 176.699 174.700 0.052 0.000 1.068 324 T CA 1.070 63.194 62.100 0.039 0.000 1.131 324 T CB -0.137 68.732 68.868 0.002 0.000 0.871 324 T HN 0.285 nan 8.240 nan 0.000 0.479 325 R N -0.973 119.567 120.500 0.067 0.000 2.240 325 R HA 0.058 4.395 4.340 -0.005 0.000 0.203 325 R C 0.304 176.694 176.300 0.150 0.000 1.011 325 R CA 0.007 56.149 56.100 0.070 0.000 1.007 325 R CB 0.141 30.465 30.300 0.039 0.000 0.911 325 R HN 0.307 nan 8.270 nan 0.000 0.468 326 W N 2.518 123.790 121.300 -0.046 0.000 2.316 326 W HA 0.045 4.702 4.660 -0.005 0.000 0.321 326 W C 0.249 176.739 176.519 -0.048 0.000 1.203 326 W CA -1.311 56.006 57.345 -0.047 0.000 1.214 326 W CB 0.864 30.296 29.460 -0.047 0.000 1.169 326 W HN 0.081 nan 8.180 nan 0.000 0.561 327 D N 1.693 121.930 120.400 -0.272 0.000 2.339 327 D HA 0.152 4.788 4.640 -0.005 0.000 0.217 327 D C 1.606 177.445 176.300 -0.769 0.000 1.050 327 D CA 0.566 54.332 54.000 -0.391 0.000 0.856 327 D CB -0.135 40.522 40.800 -0.238 0.000 0.922 327 D HN 0.706 nan 8.370 nan 0.000 0.518 328 G N 0.166 107.910 108.800 -1.760 0.000 2.176 328 G HA2 -0.231 3.725 3.960 -0.005 0.000 0.253 328 G HA3 -0.231 3.725 3.960 -0.005 0.000 0.253 328 G C -0.047 174.242 174.900 -1.018 0.000 0.979 328 G CA 0.099 44.002 45.100 -1.995 0.000 0.641 328 G HN 0.326 nan 8.290 nan 0.000 0.530 329 I N 1.852 122.069 120.570 -0.589 0.000 2.379 329 I HA 0.190 4.357 4.170 -0.005 0.000 0.290 329 I C 0.612 176.723 176.117 -0.011 0.000 1.063 329 I CA -0.740 60.428 61.300 -0.221 0.000 1.351 329 I CB 0.071 37.982 38.000 -0.148 0.000 1.410 329 I HN 0.137 nan 8.210 nan 0.000 0.505 330 N N 6.746 125.404 118.700 -0.069 0.000 2.497 330 N HA 0.445 5.181 4.740 -0.005 0.000 0.271 330 N C -0.901 174.590 175.510 -0.032 0.000 1.142 330 N CA -0.172 52.741 53.050 -0.228 0.000 0.965 330 N CB 0.989 38.939 38.487 -0.895 0.000 1.077 330 N HN 0.416 nan 8.380 nan 0.000 0.462 331 L N 2.659 123.945 121.223 0.105 0.000 2.408 331 L HA 0.434 4.771 4.340 -0.005 0.000 0.268 331 L C -0.490 176.614 176.870 0.390 0.000 0.986 331 L CA -0.825 54.155 54.840 0.234 0.000 0.820 331 L CB 1.860 44.012 42.059 0.155 0.000 1.303 331 L HN 0.338 nan 8.230 nan 0.000 0.411 332 L N 2.673 124.108 121.223 0.354 0.000 2.439 332 L HA 0.175 4.512 4.340 -0.005 0.000 0.269 332 L C 0.579 177.553 176.870 0.174 0.000 1.179 332 L CA -0.183 54.821 54.840 0.274 0.000 0.828 332 L CB 0.429 42.588 42.059 0.167 0.000 1.106 332 L HN 0.651 nan 8.230 nan 0.000 0.467 333 N N 1.179 119.958 118.700 0.131 0.000 2.285 333 N HA -0.028 4.709 4.740 -0.005 0.000 0.262 333 N C 0.508 176.056 175.510 0.063 0.000 1.299 333 N CA -0.333 52.769 53.050 0.085 0.000 0.930 333 N CB 0.429 38.953 38.487 0.061 0.000 1.157 333 N HN 0.497 nan 8.380 nan 0.000 0.532 334 D N 0.008 120.436 120.400 0.048 0.000 2.219 334 D HA -0.141 4.496 4.640 -0.005 0.000 0.205 334 D C 0.925 177.241 176.300 0.027 0.000 0.970 334 D CA 0.901 54.923 54.000 0.037 0.000 0.851 334 D CB -0.209 40.609 40.800 0.031 0.000 0.943 334 D HN 0.590 nan 8.370 nan 0.000 0.488 335 D N 0.097 120.510 120.400 0.021 0.000 2.350 335 D HA -0.035 4.602 4.640 -0.005 0.000 0.216 335 D C 1.565 177.866 176.300 0.002 0.000 0.968 335 D CA 0.983 54.988 54.000 0.008 0.000 0.894 335 D CB -0.663 40.139 40.800 0.002 0.000 0.909 335 D HN 0.175 nan 8.370 nan 0.000 0.520 336 G N 1.146 109.951 108.800 0.008 0.000 2.225 336 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.267 336 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.267 336 G C 0.661 175.541 174.900 -0.034 0.000 1.024 336 G CA 0.888 45.988 45.100 0.000 0.000 0.784 336 G HN 0.668 nan 8.290 nan 0.000 0.507 337 K N -1.794 118.573 120.400 -0.056 0.000 2.608 337 K HA 0.260 4.576 4.320 -0.005 0.000 0.214 337 K C 0.509 177.008 176.600 -0.167 0.000 1.469 337 K CA 0.521 56.742 56.287 -0.109 0.000 1.012 337 K CB 0.446 32.898 32.500 -0.081 0.000 1.211 337 K HN 0.737 nan 8.250 nan 0.000 0.627 338 T N -2.074 112.409 114.554 -0.118 0.000 2.907 338 T HA 0.462 4.809 4.350 -0.005 0.000 0.292 338 T C -0.904 173.787 174.700 -0.015 0.000 1.043 338 T CA -0.717 61.315 62.100 -0.113 0.000 1.003 338 T CB 1.415 70.261 68.868 -0.037 0.000 1.084 338 T HN 0.152 nan 8.240 nan 0.000 0.483 339 W N 1.379 122.681 121.300 0.003 0.000 2.237 339 W HA 0.348 5.004 4.660 -0.005 0.000 0.335 339 W C 1.618 178.130 176.519 -0.013 0.000 1.230 339 W CA -0.931 56.423 57.345 0.015 0.000 1.253 339 W CB 0.727 30.201 29.460 0.024 0.000 1.129 339 W HN 0.932 nan 8.180 nan 0.000 0.590 340 Q N 0.316 120.268 119.800 0.253 0.000 2.224 340 Q HA -0.147 4.190 4.340 -0.005 0.000 0.203 340 Q C 0.284 176.293 176.000 0.016 0.000 0.970 340 Q CA 1.078 56.949 55.803 0.114 0.000 0.865 340 Q CB 0.271 29.074 28.738 0.110 0.000 0.922 340 Q HN 0.237 nan 8.270 nan 0.000 0.445 341 Q N -0.865 118.893 119.800 -0.069 0.000 2.394 341 Q HA 0.234 4.571 4.340 -0.005 0.000 0.273 341 Q C -2.106 173.688 176.000 -0.343 0.000 1.089 341 Q CA -2.066 53.556 55.803 -0.300 0.000 0.812 341 Q CB 1.478 29.811 28.738 -0.675 0.000 1.353 341 Q HN -0.063 nan 8.270 nan 0.000 0.438 342 P HA 0.061 nan 4.420 nan 0.000 0.255 342 P C 0.980 178.114 177.300 -0.276 0.000 1.248 342 P CA 0.307 63.310 63.100 -0.162 0.000 0.807 342 P CB 0.277 32.035 31.700 0.096 0.000 1.150 343 G N 1.402 109.772 108.800 -0.717 0.000 2.624 343 G HA2 -0.339 3.617 3.960 -0.005 0.000 0.221 343 G HA3 -0.339 3.617 3.960 -0.005 0.000 0.221 343 G C 1.672 176.432 174.900 -0.233 0.000 1.169 343 G CA 1.323 45.953 45.100 -0.784 0.000 0.771 343 G HN 0.262 nan 8.290 nan 0.000 0.598 344 S N 0.974 116.577 115.700 -0.161 0.000 2.383 344 S HA 0.055 4.522 4.470 -0.005 0.000 0.227 344 S C 2.783 177.264 174.600 -0.198 0.000 1.026 344 S CA 1.229 59.425 58.200 -0.007 0.000 0.981 344 S CB -0.405 62.867 63.200 0.119 0.000 0.818 344 S HN 0.668 nan 8.310 nan 0.000 0.472 345 A N 1.555 124.332 122.820 -0.072 0.000 1.902 345 A HA -0.054 4.263 4.320 -0.005 0.000 0.217 345 A C 2.057 179.626 177.584 -0.025 0.000 1.181 345 A CA 1.198 53.203 52.037 -0.053 0.000 0.623 345 A CB -0.719 18.288 19.000 0.011 0.000 0.818 345 A HN 0.480 nan 8.150 nan 0.000 0.443 346 I N -0.438 120.154 120.570 0.037 0.000 2.142 346 I HA -0.274 3.893 4.170 -0.005 0.000 0.240 346 I C 2.359 178.553 176.117 0.128 0.000 1.078 346 I CA 1.295 62.664 61.300 0.115 0.000 1.343 346 I CB -0.413 37.655 38.000 0.114 0.000 1.046 346 I HN 0.269 nan 8.210 nan 0.000 0.405 347 L N 0.454 121.734 121.223 0.095 0.000 2.083 347 L HA -0.239 4.097 4.340 -0.005 0.000 0.209 347 L C 2.369 179.333 176.870 0.157 0.000 1.083 347 L CA 1.642 56.608 54.840 0.210 0.000 0.752 347 L CB -0.874 41.362 42.059 0.296 0.000 0.899 347 L HN 0.412 nan 8.230 nan 0.000 0.433 348 N N 0.130 118.704 118.700 -0.209 0.000 2.058 348 N HA -0.173 4.564 4.740 -0.005 0.000 0.191 348 N C 1.858 177.387 175.510 0.032 0.000 1.037 348 N CA 1.557 54.465 53.050 -0.235 0.000 0.848 348 N CB 0.118 38.277 38.487 -0.547 0.000 1.021 348 N HN 0.064 nan 8.380 nan 0.000 0.422 349 V N 0.144 120.089 119.914 0.051 0.000 2.343 349 V HA -0.198 3.919 4.120 -0.005 0.000 0.247 349 V C 1.971 178.156 176.094 0.152 0.000 1.051 349 V CA 1.821 64.177 62.300 0.093 0.000 1.036 349 V CB -0.949 30.928 31.823 0.090 0.000 0.654 349 V HN 0.527 nan 8.190 nan 0.000 0.451 350 W N 0.381 121.695 121.300 0.025 0.000 2.317 350 W HA -0.244 4.413 4.660 -0.005 0.000 0.318 350 W C 2.168 178.683 176.519 -0.005 0.000 1.227 350 W CA 1.815 59.175 57.345 0.025 0.000 1.269 350 W CB -0.542 28.939 29.460 0.034 0.000 1.155 350 W HN 0.160 nan 8.180 nan 0.000 0.484 351 L N 0.717 121.966 121.223 0.044 0.000 2.046 351 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 351 L C 2.462 179.216 176.870 -0.194 0.000 1.077 351 L CA 2.658 57.366 54.840 -0.221 0.000 0.747 351 L CB -1.476 40.626 42.059 0.072 0.000 0.896 351 L HN 0.010 nan 8.230 nan 0.000 0.432 352 T N -1.968 112.555 114.554 -0.052 0.000 2.746 352 T HA -0.193 4.154 4.350 -0.005 0.000 0.267 352 T C 2.125 176.768 174.700 -0.095 0.000 1.039 352 T CA 1.587 63.665 62.100 -0.037 0.000 1.142 352 T CB -0.326 68.551 68.868 0.015 0.000 0.866 352 T HN 0.359 nan 8.240 nan 0.000 0.444 353 S N 0.377 115.998 115.700 -0.132 0.000 2.368 353 S HA -0.070 4.397 4.470 -0.005 0.000 0.224 353 S C 2.127 176.591 174.600 -0.228 0.000 1.029 353 S CA 0.820 58.934 58.200 -0.143 0.000 0.988 353 S CB -0.324 62.815 63.200 -0.102 0.000 0.838 353 S HN 0.165 nan 8.310 nan 0.000 0.462 354 M N 1.116 120.455 119.600 -0.435 0.000 2.108 354 M HA -0.003 4.474 4.480 -0.005 0.000 0.261 354 M C 2.036 178.159 176.300 -0.295 0.000 1.066 354 M CA 1.355 56.363 55.300 -0.487 0.000 1.107 354 M CB -1.489 30.536 32.600 -0.959 0.000 1.356 354 M HN 0.359 nan 8.290 nan 0.000 0.406 355 L N -0.868 120.212 121.223 -0.238 0.000 2.072 355 L HA -0.194 4.143 4.340 -0.005 0.000 0.205 355 L C 2.495 179.309 176.870 -0.093 0.000 1.079 355 L CA 1.037 55.797 54.840 -0.133 0.000 0.752 355 L CB -0.690 41.334 42.059 -0.059 0.000 0.906 355 L HN 0.281 nan 8.230 nan 0.000 0.436 356 K N 0.635 120.986 120.400 -0.082 0.000 2.063 356 K HA -0.206 4.111 4.320 -0.005 0.000 0.208 356 K C 2.265 178.827 176.600 -0.063 0.000 1.048 356 K CA 1.536 57.790 56.287 -0.055 0.000 0.928 356 K CB 0.029 32.501 32.500 -0.046 0.000 0.713 356 K HN 0.197 nan 8.250 nan 0.000 0.442 357 R N -0.325 120.127 120.500 -0.080 0.000 2.148 357 R HA -0.066 4.271 4.340 -0.005 0.000 0.223 357 R C 2.122 178.368 176.300 -0.090 0.000 1.088 357 R CA 1.701 57.762 56.100 -0.065 0.000 0.985 357 R CB -0.042 30.228 30.300 -0.050 0.000 0.880 357 R HN 0.492 nan 8.270 nan 0.000 0.451 358 T N -2.992 111.477 114.554 -0.143 0.000 3.556 358 T HA 0.075 4.422 4.350 -0.005 0.000 0.204 358 T C 1.860 176.446 174.700 -0.191 0.000 0.896 358 T CA 0.212 62.178 62.100 -0.222 0.000 1.380 358 T CB -0.648 68.008 68.868 -0.353 0.000 1.584 358 T HN -0.135 nan 8.240 nan 0.000 0.411 359 V N 2.262 122.069 119.914 -0.177 0.000 2.287 359 V HA -0.144 3.973 4.120 -0.005 0.000 0.248 359 V C 2.978 179.002 176.094 -0.116 0.000 1.053 359 V CA 1.847 64.049 62.300 -0.162 0.000 1.027 359 V CB -1.214 30.536 31.823 -0.121 0.000 0.646 359 V HN 0.451 nan 8.190 nan 0.000 0.447 360 V N 0.472 120.357 119.914 -0.047 0.000 2.287 360 V HA -0.293 3.824 4.120 -0.005 0.000 0.248 360 V C 2.799 178.868 176.094 -0.040 0.000 1.053 360 V CA 2.173 64.469 62.300 -0.007 0.000 1.027 360 V CB -1.259 30.568 31.823 0.007 0.000 0.646 360 V HN 0.574 nan 8.190 nan 0.000 0.447 361 A N -0.116 122.668 122.820 -0.060 0.000 1.940 361 A HA -0.142 4.174 4.320 -0.005 0.000 0.219 361 A C 2.287 179.831 177.584 -0.067 0.000 1.176 361 A CA 2.150 54.152 52.037 -0.059 0.000 0.631 361 A CB -0.659 18.304 19.000 -0.062 0.000 0.814 361 A HN 0.628 nan 8.150 nan 0.000 0.446 362 A N -1.118 121.647 122.820 -0.093 0.000 2.169 362 A HA 0.419 4.736 4.320 -0.005 0.000 0.212 362 A C 0.681 178.209 177.584 -0.094 0.000 1.153 362 A CA 0.563 52.541 52.037 -0.097 0.000 0.756 362 A CB -0.190 18.733 19.000 -0.129 0.000 0.813 362 A HN 0.290 nan 8.150 nan 0.000 0.471 363 V N 1.534 121.397 119.914 -0.085 0.000 2.435 363 V HA 0.317 4.434 4.120 -0.005 0.000 0.290 363 V C -2.511 173.571 176.094 -0.020 0.000 1.030 363 V CA -1.984 60.279 62.300 -0.063 0.000 0.881 363 V CB 1.419 33.211 31.823 -0.052 0.000 0.983 363 V HN 0.153 nan 8.190 nan 0.000 0.445 364 P HA 0.190 nan 4.420 nan 0.000 0.269 364 P C -0.166 177.138 177.300 0.008 0.000 1.209 364 P CA -0.133 62.982 63.100 0.025 0.000 0.776 364 P CB 0.350 32.090 31.700 0.066 0.000 0.876 365 M N 4.395 123.949 119.600 -0.077 0.000 2.245 365 M HA 0.110 4.587 4.480 -0.005 0.000 0.344 365 M C -1.388 174.711 176.300 -0.336 0.000 1.170 365 M CA -0.782 54.398 55.300 -0.199 0.000 1.135 365 M CB 0.118 32.628 32.600 -0.150 0.000 1.574 365 M HN 0.282 nan 8.290 nan 0.000 0.452 366 P HA 0.190 nan 4.420 nan 0.000 0.269 366 P C 0.099 176.864 177.300 -0.892 0.000 1.478 366 P CA 0.225 62.931 63.100 -0.657 0.000 1.045 366 P CB -0.052 31.313 31.700 -0.559 0.000 1.512 367 F N 1.421 121.035 119.950 -0.561 0.000 2.710 367 F HA -0.045 4.478 4.527 -0.005 0.000 0.298 367 F C 2.125 177.595 175.800 -0.550 0.000 1.137 367 F CA 0.620 57.996 58.000 -1.039 0.000 1.444 367 F CB -0.830 37.539 39.000 -1.052 0.000 1.111 367 F HN -0.004 nan 8.300 nan 0.000 0.580 368 D N 0.651 120.967 120.400 -0.141 0.000 2.182 368 D HA -0.222 4.415 4.640 -0.005 0.000 0.201 368 D C 1.686 178.008 176.300 0.036 0.000 0.986 368 D CA 1.064 55.076 54.000 0.020 0.000 0.847 368 D CB -0.291 40.498 40.800 -0.019 0.000 0.942 368 D HN 0.087 nan 8.370 nan 0.000 0.467 369 K N -0.002 120.361 120.400 -0.061 0.000 2.280 369 K HA -0.073 4.243 4.320 -0.005 0.000 0.202 369 K C 1.649 178.336 176.600 0.145 0.000 1.047 369 K CA 0.408 56.712 56.287 0.028 0.000 0.942 369 K CB -0.622 31.884 32.500 0.010 0.000 0.739 369 K HN 0.358 nan 8.250 nan 0.000 0.457 370 W N -0.700 120.508 121.300 -0.152 0.000 2.465 370 W HA -0.061 4.596 4.660 -0.005 0.000 0.268 370 W C 0.801 177.046 176.519 -0.457 0.000 1.242 370 W CA 0.564 57.697 57.345 -0.353 0.000 1.248 370 W CB -0.694 28.294 29.460 -0.786 0.000 1.118 370 W HN 0.118 nan 8.180 nan 0.000 0.587 371 Y N -0.417 120.025 120.300 0.236 0.000 2.500 371 Y HA 0.069 4.616 4.550 -0.005 0.000 0.246 371 Y C 2.117 178.070 175.900 0.089 0.000 1.146 371 Y CA 0.399 58.591 58.100 0.154 0.000 1.230 371 Y CB -0.539 37.983 38.460 0.105 0.000 1.214 371 Y HN -0.180 nan 8.280 nan 0.000 0.526 372 S N -0.289 115.512 115.700 0.168 0.000 2.496 372 S HA 0.225 4.691 4.470 -0.005 0.000 0.224 372 S C 1.249 175.903 174.600 0.090 0.000 0.996 372 S CA 0.138 58.401 58.200 0.105 0.000 0.927 372 S CB -0.170 63.074 63.200 0.074 0.000 0.774 372 S HN 0.244 nan 8.310 nan 0.000 0.524 373 A N 2.206 125.085 122.820 0.099 0.000 2.371 373 A HA 0.542 4.859 4.320 -0.005 0.000 0.257 373 A C 1.356 179.000 177.584 0.100 0.000 1.089 373 A CA -0.012 52.080 52.037 0.091 0.000 0.794 373 A CB 0.365 19.414 19.000 0.082 0.000 1.029 373 A HN 0.387 nan 8.150 nan 0.000 0.488 374 S N 1.382 117.159 115.700 0.129 0.000 2.478 374 S HA 0.357 4.824 4.470 -0.005 0.000 0.222 374 S C 1.306 176.001 174.600 0.157 0.000 1.008 374 S CA 0.912 59.223 58.200 0.185 0.000 0.928 374 S CB -0.033 63.337 63.200 0.283 0.000 0.781 374 S HN 2.568 nan 8.310 nan 0.000 0.518 375 G N -0.096 108.756 108.800 0.086 0.000 2.144 375 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.218 375 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.218 375 G C 0.166 174.977 174.900 -0.149 0.000 0.988 375 G CA 0.266 45.332 45.100 -0.056 0.000 0.659 375 G HN 0.554 nan 8.290 nan 0.000 0.522 376 Y N 0.450 120.791 120.300 0.068 0.000 2.481 376 Y HA 0.397 4.944 4.550 -0.005 0.000 0.247 376 Y C 1.107 177.035 175.900 0.047 0.000 1.151 376 Y CA -0.189 57.955 58.100 0.073 0.000 1.238 376 Y CB 0.612 39.138 38.460 0.109 0.000 1.179 376 Y HN 0.247 nan 8.280 nan 0.000 0.524 377 E N 1.451 121.747 120.200 0.160 0.000 2.493 377 E HA 0.118 4.465 4.350 -0.005 0.000 0.255 377 E C 0.559 177.196 176.600 0.062 0.000 0.999 377 E CA 0.472 56.933 56.400 0.102 0.000 0.934 377 E CB 0.279 30.028 29.700 0.081 0.000 0.940 377 E HN 0.311 nan 8.360 nan 0.000 0.473 378 T N -0.563 114.020 114.554 0.048 0.000 2.654 378 T HA 0.757 5.104 4.350 -0.005 0.000 0.289 378 T C 0.114 174.828 174.700 0.023 0.000 1.062 378 T CA -0.562 61.549 62.100 0.019 0.000 1.041 378 T CB 1.542 70.396 68.868 -0.023 0.000 1.417 378 T HN 0.388 nan 8.240 nan 0.000 0.510 379 T N -2.219 112.346 114.554 0.017 0.000 2.676 379 T HA 0.444 4.791 4.350 -0.005 0.000 0.269 379 T C 1.040 175.744 174.700 0.006 0.000 0.952 379 T CA -0.798 61.312 62.100 0.018 0.000 1.040 379 T CB 1.046 69.934 68.868 0.032 0.000 1.352 379 T HN 0.579 nan 8.240 nan 0.000 0.554 380 Q N -0.041 119.765 119.800 0.009 0.000 2.170 380 Q HA -0.140 4.197 4.340 -0.005 0.000 0.203 380 Q C 1.111 177.126 176.000 0.024 0.000 0.976 380 Q CA 1.528 57.332 55.803 0.002 0.000 0.858 380 Q CB -0.242 28.495 28.738 -0.000 0.000 0.907 380 Q HN 0.566 nan 8.270 nan 0.000 0.433 381 D N -0.511 119.921 120.400 0.054 0.000 2.371 381 D HA 0.060 4.697 4.640 -0.005 0.000 0.221 381 D C 0.800 177.127 176.300 0.046 0.000 0.986 381 D CA 0.987 55.039 54.000 0.087 0.000 0.899 381 D CB 0.196 41.056 40.800 0.101 0.000 0.902 381 D HN 0.377 nan 8.370 nan 0.000 0.530 382 G N 0.977 109.786 108.800 0.015 0.000 2.710 382 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.668 382 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.668 382 G C -2.701 172.198 174.900 -0.001 0.000 1.320 382 G CA -1.108 43.979 45.100 -0.021 0.000 0.860 382 G HN -0.061 nan 8.290 nan 0.000 0.538 383 P HA 0.199 nan 4.420 nan 0.000 0.266 383 P C 1.275 178.706 177.300 0.218 0.000 1.195 383 P CA 0.775 63.897 63.100 0.036 0.000 0.768 383 P CB 0.549 32.192 31.700 -0.095 0.000 0.838 384 T N -0.534 114.145 114.554 0.209 0.000 3.088 384 T HA 0.257 4.604 4.350 -0.005 0.000 0.259 384 T C 0.906 175.781 174.700 0.292 0.000 1.122 384 T CA 0.752 62.995 62.100 0.239 0.000 1.095 384 T CB -0.347 68.624 68.868 0.171 0.000 0.930 384 T HN 0.512 nan 8.240 nan 0.000 0.508 385 G N 1.019 110.020 108.800 0.335 0.000 2.871 385 G HA2 0.506 4.463 3.960 -0.005 0.000 0.282 385 G HA3 0.506 4.463 3.960 -0.005 0.000 0.282 385 G C -0.689 174.444 174.900 0.389 0.000 1.212 385 G CA -0.244 44.988 45.100 0.220 0.000 0.812 385 G HN 0.497 nan 8.290 nan 0.000 0.547 386 S N -0.603 115.246 115.700 0.248 0.000 2.579 386 S HA 0.491 4.958 4.470 -0.005 0.000 0.275 386 S C -0.076 174.674 174.600 0.249 0.000 1.345 386 S CA -0.316 58.083 58.200 0.332 0.000 1.031 386 S CB 0.917 64.270 63.200 0.255 0.000 0.892 386 S HN 0.442 nan 8.310 nan 0.000 0.529 387 L N 3.120 124.499 121.223 0.259 0.000 2.349 387 L HA 0.561 4.897 4.340 -0.005 0.000 0.275 387 L C 0.469 177.278 176.870 -0.101 0.000 1.115 387 L CA 0.376 55.253 54.840 0.062 0.000 0.820 387 L CB 0.665 42.778 42.059 0.090 0.000 1.135 387 L HN 0.874 nan 8.230 nan 0.000 0.445 388 N N 1.864 120.466 118.700 -0.164 0.000 2.902 388 N HA 0.486 5.223 4.740 -0.005 0.000 0.268 388 N C -1.126 174.255 175.510 -0.215 0.000 1.450 388 N CA -0.579 52.323 53.050 -0.246 0.000 0.819 388 N CB 1.490 39.850 38.487 -0.211 0.000 1.540 388 N HN 0.320 nan 8.380 nan 0.000 0.545 389 I N 1.223 121.669 120.570 -0.207 0.000 2.371 389 I HA 0.150 4.317 4.170 -0.005 0.000 0.290 389 I C 1.030 177.095 176.117 -0.086 0.000 1.028 389 I CA -0.286 60.937 61.300 -0.128 0.000 1.345 389 I CB 1.030 38.954 38.000 -0.126 0.000 1.407 389 I HN 0.475 nan 8.210 nan 0.000 0.501 390 S N 5.258 120.945 115.700 -0.023 0.000 2.589 390 S HA 0.121 4.588 4.470 -0.005 0.000 0.265 390 S C 1.398 176.021 174.600 0.039 0.000 1.342 390 S CA -0.705 57.500 58.200 0.007 0.000 1.005 390 S CB 1.203 64.432 63.200 0.048 0.000 0.909 390 S HN 0.454 nan 8.310 nan 0.000 0.555 391 V N 1.386 121.334 119.914 0.056 0.000 2.255 391 V HA -0.020 4.097 4.120 -0.005 0.000 0.247 391 V C 2.761 178.978 176.094 0.206 0.000 1.051 391 V CA 1.999 64.368 62.300 0.114 0.000 1.018 391 V CB -2.267 29.676 31.823 0.200 0.000 0.641 391 V HN 1.001 nan 8.190 nan 0.000 0.445 392 G N -0.015 108.936 108.800 0.252 0.000 2.442 392 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.219 392 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.219 392 G C 1.691 176.694 174.900 0.173 0.000 1.141 392 G CA 1.279 46.530 45.100 0.251 0.000 0.763 392 G HN 0.780 nan 8.290 nan 0.000 0.554 393 A N 0.332 123.260 122.820 0.179 0.000 1.968 393 A HA 0.113 4.430 4.320 -0.005 0.000 0.217 393 A C 2.278 180.062 177.584 0.333 0.000 1.169 393 A CA 1.771 53.976 52.037 0.280 0.000 0.638 393 A CB -0.232 18.955 19.000 0.311 0.000 0.812 393 A HN 0.378 nan 8.150 nan 0.000 0.446 394 K N -0.485 120.035 120.400 0.200 0.000 2.103 394 K HA 0.090 4.407 4.320 -0.005 0.000 0.204 394 K C 1.657 178.377 176.600 0.200 0.000 1.052 394 K CA 1.115 57.498 56.287 0.161 0.000 0.945 394 K CB -0.213 32.323 32.500 0.061 0.000 0.722 394 K HN 0.511 nan 8.250 nan 0.000 0.443 395 I N 0.702 121.372 120.570 0.165 0.000 2.286 395 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 395 I C 2.182 178.368 176.117 0.115 0.000 1.104 395 I CA 0.619 61.986 61.300 0.112 0.000 1.397 395 I CB -0.102 37.929 38.000 0.052 0.000 1.072 395 I HN 0.116 nan 8.210 nan 0.000 0.417 396 L N 0.101 121.414 121.223 0.151 0.000 2.131 396 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 396 L C 2.430 179.496 176.870 0.327 0.000 1.092 396 L CA 1.813 56.749 54.840 0.160 0.000 0.759 396 L CB -0.861 41.267 42.059 0.115 0.000 0.903 396 L HN 0.243 nan 8.230 nan 0.000 0.435 397 Y N 0.178 120.650 120.300 0.286 0.000 2.242 397 Y HA -0.185 4.362 4.550 -0.005 0.000 0.291 397 Y C 2.352 178.335 175.900 0.138 0.000 1.137 397 Y CA 1.788 60.022 58.100 0.223 0.000 1.181 397 Y CB 0.011 38.502 38.460 0.051 0.000 0.989 397 Y HN 0.271 nan 8.280 nan 0.000 0.527 398 E N 0.385 120.673 120.200 0.146 0.000 2.077 398 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 398 E C 2.429 179.036 176.600 0.011 0.000 0.989 398 E CA 1.158 57.586 56.400 0.047 0.000 0.800 398 E CB -0.763 28.991 29.700 0.090 0.000 0.746 398 E HN 0.573 nan 8.360 nan 0.000 0.452 399 A N 1.348 124.199 122.820 0.053 0.000 1.902 399 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 399 A C 2.472 180.191 177.584 0.225 0.000 1.181 399 A CA 1.901 53.992 52.037 0.090 0.000 0.623 399 A CB -0.739 18.245 19.000 -0.027 0.000 0.818 399 A HN 0.220 nan 8.150 nan 0.000 0.443 400 V N -3.162 116.882 119.914 0.217 0.000 3.380 400 V HA -0.071 4.046 4.120 -0.005 0.000 0.268 400 V C 1.660 177.754 176.094 -0.000 0.000 1.168 400 V CA 1.649 64.067 62.300 0.198 0.000 1.156 400 V CB -0.588 31.406 31.823 0.285 0.000 0.785 400 V HN 0.417 nan 8.190 nan 0.000 0.487 401 Q N 1.125 120.859 119.800 -0.110 0.000 2.432 401 Q HA 0.267 4.603 4.340 -0.005 0.000 0.205 401 Q C 1.619 177.591 176.000 -0.048 0.000 0.945 401 Q CA 0.904 56.617 55.803 -0.150 0.000 0.924 401 Q CB 0.040 28.645 28.738 -0.222 0.000 1.016 401 Q HN 0.936 nan 8.270 nan 0.000 0.503 402 G N 2.015 110.817 108.800 0.004 0.000 2.547 402 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.271 402 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.271 402 G C 0.010 174.917 174.900 0.011 0.000 1.209 402 G CA 0.311 45.423 45.100 0.020 0.000 0.959 402 G HN 0.448 nan 8.290 nan 0.000 0.563 403 D N 0.319 120.724 120.400 0.009 0.000 2.352 403 D HA 0.266 4.903 4.640 -0.005 0.000 0.232 403 D C 1.600 177.903 176.300 0.004 0.000 1.055 403 D CA 1.003 55.008 54.000 0.009 0.000 0.891 403 D CB 0.317 41.122 40.800 0.009 0.000 0.897 403 D HN 0.502 nan 8.370 nan 0.000 0.529 404 K N 0.413 120.811 120.400 -0.005 0.000 2.365 404 K HA 0.072 4.389 4.320 -0.005 0.000 0.197 404 K C 0.488 177.087 176.600 -0.002 0.000 1.042 404 K CA -0.035 56.248 56.287 -0.006 0.000 0.987 404 K CB 0.233 32.722 32.500 -0.018 0.000 0.779 404 K HN 0.097 nan 8.250 nan 0.000 0.484 405 S N 0.711 116.409 115.700 -0.004 0.000 2.565 405 S HA 0.222 4.689 4.470 -0.005 0.000 0.274 405 S C -1.765 172.849 174.600 0.024 0.000 1.309 405 S CA -1.442 56.766 58.200 0.012 0.000 1.043 405 S CB 0.865 64.070 63.200 0.008 0.000 0.939 405 S HN 0.084 nan 8.310 nan 0.000 0.504 406 P HA 0.172 nan 4.420 nan 0.000 0.236 406 P C -0.190 177.130 177.300 0.035 0.000 1.177 406 P CA 0.263 63.384 63.100 0.035 0.000 0.773 406 P CB -0.073 31.652 31.700 0.042 0.000 0.878 407 I N 2.279 122.871 120.570 0.037 0.000 2.301 407 I HA 0.253 4.420 4.170 -0.005 0.000 0.292 407 I C -2.353 173.778 176.117 0.023 0.000 1.046 407 I CA -3.616 57.704 61.300 0.033 0.000 1.282 407 I CB 0.154 38.179 38.000 0.041 0.000 1.409 407 I HN -0.222 nan 8.210 nan 0.000 0.484 408 P HA 0.008 nan 4.420 nan 0.000 0.261 408 P C -0.308 176.996 177.300 0.007 0.000 1.183 408 P CA -0.049 63.059 63.100 0.013 0.000 0.761 408 P CB 0.301 32.007 31.700 0.011 0.000 0.785 409 Q N 2.907 122.711 119.800 0.006 0.000 2.837 409 Q HA 0.178 4.515 4.340 -0.005 0.000 0.235 409 Q C 1.418 177.414 176.000 -0.008 0.000 1.348 409 Q CA -0.179 55.622 55.803 -0.002 0.000 0.990 409 Q CB 0.210 28.953 28.738 0.009 0.000 1.570 409 Q HN 0.482 nan 8.270 nan 0.000 0.575 410 A N 1.900 124.712 122.820 -0.015 0.000 1.927 410 A HA -0.116 4.201 4.320 -0.005 0.000 0.220 410 A C 1.080 178.650 177.584 -0.024 0.000 1.185 410 A CA 1.518 53.544 52.037 -0.018 0.000 0.639 410 A CB -0.048 18.938 19.000 -0.023 0.000 0.820 410 A HN 0.409 nan 8.150 nan 0.000 0.451 411 V N -1.196 118.696 119.914 -0.038 0.000 2.581 411 V HA 0.517 4.634 4.120 -0.005 0.000 0.303 411 V C -0.732 175.337 176.094 -0.042 0.000 1.041 411 V CA -1.017 61.257 62.300 -0.043 0.000 0.907 411 V CB 1.614 33.399 31.823 -0.063 0.000 0.994 411 V HN 0.315 nan 8.190 nan 0.000 0.442 412 D N 2.686 123.071 120.400 -0.024 0.000 2.325 412 D HA 0.280 4.917 4.640 -0.005 0.000 0.251 412 D C 0.717 176.979 176.300 -0.062 0.000 1.196 412 D CA -0.032 53.965 54.000 -0.005 0.000 0.866 412 D CB 1.274 42.101 40.800 0.045 0.000 1.101 412 D HN 0.542 nan 8.370 nan 0.000 0.476 413 L N 3.026 124.150 121.223 -0.165 0.000 2.313 413 L HA -0.032 4.305 4.340 -0.005 0.000 0.214 413 L C 1.262 177.883 176.870 -0.415 0.000 1.119 413 L CA 0.422 55.067 54.840 -0.326 0.000 0.809 413 L CB -0.184 41.591 42.059 -0.474 0.000 0.933 413 L HN 0.466 nan 8.230 nan 0.000 0.449 414 F N 0.068 120.008 119.950 -0.017 0.000 2.780 414 F HA 0.223 4.747 4.527 -0.005 0.000 0.299 414 F C 1.632 177.425 175.800 -0.012 0.000 1.146 414 F CA 0.231 58.224 58.000 -0.012 0.000 1.428 414 F CB -0.559 38.440 39.000 -0.001 0.000 1.115 414 F HN 0.045 nan 8.300 nan 0.000 0.583 415 A N 0.369 123.244 122.820 0.091 0.000 2.687 415 A HA 0.050 4.367 4.320 -0.005 0.000 0.299 415 A C 1.765 179.390 177.584 0.067 0.000 1.497 415 A CA 1.036 53.104 52.037 0.052 0.000 0.751 415 A CB -1.857 17.157 19.000 0.024 0.000 1.048 415 A HN 1.419 nan 8.150 nan 0.000 0.464 416 G N -1.687 107.162 108.800 0.082 0.000 2.299 416 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.237 416 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.237 416 G C 0.226 175.161 174.900 0.058 0.000 1.027 416 G CA 0.926 46.061 45.100 0.058 0.000 0.619 416 G HN 1.340 nan 8.290 nan 0.000 0.513 417 K N 2.116 122.564 120.400 0.081 0.000 2.218 417 K HA 0.506 4.823 4.320 -0.005 0.000 0.276 417 K C -2.392 174.216 176.600 0.013 0.000 1.022 417 K CA -1.634 54.683 56.287 0.051 0.000 0.946 417 K CB 0.947 33.484 32.500 0.061 0.000 1.000 417 K HN 0.104 nan 8.250 nan 0.000 0.468 418 P HA -0.058 nan 4.420 nan 0.000 0.265 418 P C 0.196 177.365 177.300 -0.218 0.000 1.193 418 P CA 0.150 63.188 63.100 -0.103 0.000 0.765 418 P CB 0.663 32.322 31.700 -0.069 0.000 0.823 419 Q N 1.674 121.210 119.800 -0.439 0.000 2.082 419 Q HA -0.320 4.017 4.340 -0.005 0.000 0.211 419 Q C 2.150 177.964 176.000 -0.312 0.000 1.002 419 Q CA 2.444 57.810 55.803 -0.729 0.000 0.868 419 Q CB -0.178 28.164 28.738 -0.660 0.000 0.931 419 Q HN 0.640 nan 8.270 nan 0.000 0.414 420 Q N 0.435 120.139 119.800 -0.160 0.000 2.135 420 Q HA -0.254 4.082 4.340 -0.005 0.000 0.204 420 Q C 1.798 177.793 176.000 -0.009 0.000 0.981 420 Q CA 1.862 57.636 55.803 -0.048 0.000 0.856 420 Q CB -0.215 28.501 28.738 -0.037 0.000 0.902 420 Q HN 0.432 nan 8.270 nan 0.000 0.425 421 E N -0.022 120.163 120.200 -0.025 0.000 2.110 421 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 421 E C 1.887 178.514 176.600 0.044 0.000 0.988 421 E CA 1.396 57.803 56.400 0.012 0.000 0.804 421 E CB 0.127 29.830 29.700 0.005 0.000 0.745 421 E HN 0.356 nan 8.360 nan 0.000 0.458 422 V N 0.454 120.396 119.914 0.047 0.000 2.379 422 V HA -0.198 3.918 4.120 -0.005 0.000 0.245 422 V C 2.427 178.604 176.094 0.140 0.000 1.044 422 V CA 1.234 63.602 62.300 0.114 0.000 1.036 422 V CB -0.132 31.836 31.823 0.243 0.000 0.664 422 V HN 0.199 nan 8.190 nan 0.000 0.453 423 V N -0.012 120.005 119.914 0.171 0.000 2.332 423 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 423 V C 2.284 178.568 176.094 0.317 0.000 1.055 423 V CA 2.058 64.555 62.300 0.328 0.000 1.038 423 V CB -0.562 31.447 31.823 0.310 0.000 0.651 423 V HN 0.442 nan 8.190 nan 0.000 0.450 424 L N -0.244 121.086 121.223 0.177 0.000 2.109 424 L HA -0.044 4.293 4.340 -0.005 0.000 0.207 424 L C 2.697 179.652 176.870 0.141 0.000 1.086 424 L CA 1.255 56.178 54.840 0.138 0.000 0.760 424 L CB -0.721 41.383 42.059 0.074 0.000 0.910 424 L HN 0.332 nan 8.230 nan 0.000 0.437 425 A N 0.169 123.060 122.820 0.120 0.000 1.902 425 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 425 A C 2.513 180.172 177.584 0.125 0.000 1.181 425 A CA 1.702 53.800 52.037 0.102 0.000 0.623 425 A CB -0.657 18.387 19.000 0.074 0.000 0.818 425 A HN 0.383 nan 8.150 nan 0.000 0.443 426 A N -0.437 122.467 122.820 0.141 0.000 1.930 426 A HA 0.013 4.330 4.320 -0.005 0.000 0.217 426 A C 2.115 179.890 177.584 0.317 0.000 1.175 426 A CA 1.352 53.466 52.037 0.128 0.000 0.627 426 A CB -0.518 18.412 19.000 -0.116 0.000 0.815 426 A HN 0.467 nan 8.150 nan 0.000 0.443 427 L N -0.967 120.499 121.223 0.404 0.000 2.201 427 L HA -0.152 4.185 4.340 -0.005 0.000 0.212 427 L C 2.577 179.612 176.870 0.275 0.000 1.105 427 L CA 1.512 56.565 54.840 0.355 0.000 0.775 427 L CB -0.321 41.872 42.059 0.223 0.000 0.913 427 L HN 0.586 nan 8.230 nan 0.000 0.440 428 E N 0.157 120.490 120.200 0.222 0.000 2.072 428 E HA -0.218 4.129 4.350 -0.005 0.000 0.190 428 E C 1.559 178.298 176.600 0.232 0.000 0.982 428 E CA 1.149 57.679 56.400 0.216 0.000 0.803 428 E CB 0.219 30.008 29.700 0.149 0.000 0.755 428 E HN 0.393 nan 8.360 nan 0.000 0.453 429 D N -0.145 120.363 120.400 0.180 0.000 2.117 429 D HA -0.129 4.508 4.640 -0.005 0.000 0.197 429 D C 1.897 178.292 176.300 0.158 0.000 0.987 429 D CA 1.497 55.579 54.000 0.137 0.000 0.829 429 D CB -0.438 40.418 40.800 0.093 0.000 0.961 429 D HN 0.176 nan 8.370 nan 0.000 0.460 430 T N 0.259 114.948 114.554 0.226 0.000 2.777 430 T HA -0.153 4.193 4.350 -0.005 0.000 0.266 430 T C 1.653 176.514 174.700 0.269 0.000 1.040 430 T CA 0.769 63.014 62.100 0.241 0.000 1.141 430 T CB -0.295 68.765 68.868 0.320 0.000 0.868 430 T HN 0.381 nan 8.240 nan 0.000 0.444 431 W N 2.407 123.802 121.300 0.158 0.000 2.358 431 W HA -0.103 4.553 4.660 -0.005 0.000 0.303 431 W C 2.128 178.732 176.519 0.142 0.000 1.208 431 W CA 1.357 58.809 57.345 0.178 0.000 1.274 431 W CB -0.188 29.356 29.460 0.140 0.000 1.138 431 W HN 0.301 nan 8.180 nan 0.000 0.515 432 E N -0.032 120.208 120.200 0.067 0.000 2.038 432 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 432 E C 1.947 178.457 176.600 -0.150 0.000 1.000 432 E CA 2.474 58.838 56.400 -0.059 0.000 0.803 432 E CB -0.464 29.267 29.700 0.052 0.000 0.750 432 E HN 0.095 nan 8.360 nan 0.000 0.448 433 T N 1.861 116.363 114.554 -0.086 0.000 2.674 433 T HA -0.115 4.232 4.350 -0.005 0.000 0.265 433 T C 2.059 176.625 174.700 -0.224 0.000 1.039 433 T CA 1.407 63.433 62.100 -0.123 0.000 1.150 433 T CB -0.207 68.627 68.868 -0.056 0.000 0.864 433 T HN 0.143 nan 8.240 nan 0.000 0.427 434 L N 1.370 122.459 121.223 -0.224 0.000 2.044 434 L HA -0.066 4.271 4.340 -0.005 0.000 0.205 434 L C 2.977 179.503 176.870 -0.574 0.000 1.075 434 L CA 1.421 56.025 54.840 -0.394 0.000 0.747 434 L CB -0.820 41.027 42.059 -0.354 0.000 0.903 434 L HN 0.371 nan 8.230 nan 0.000 0.435 435 S N -0.402 114.962 115.700 -0.561 0.000 2.399 435 S HA -0.237 4.230 4.470 -0.005 0.000 0.231 435 S C 2.029 176.405 174.600 -0.373 0.000 1.022 435 S CA 1.037 58.916 58.200 -0.536 0.000 0.983 435 S CB -0.343 62.192 63.200 -1.109 0.000 0.803 435 S HN 0.298 nan 8.310 nan 0.000 0.480 436 K N 1.317 121.503 120.400 -0.358 0.000 2.057 436 K HA -0.109 4.208 4.320 -0.005 0.000 0.207 436 K C 2.600 179.012 176.600 -0.313 0.000 1.049 436 K CA 1.541 57.669 56.287 -0.265 0.000 0.931 436 K CB -0.177 32.193 32.500 -0.217 0.000 0.714 436 K HN 0.576 nan 8.250 nan 0.000 0.440 437 R N -0.966 119.249 120.500 -0.476 0.000 2.140 437 R HA -0.063 4.274 4.340 -0.005 0.000 0.213 437 R C 1.178 177.000 176.300 -0.797 0.000 1.059 437 R CA 1.016 56.718 56.100 -0.663 0.000 1.000 437 R CB 0.065 29.829 30.300 -0.894 0.000 0.910 437 R HN 0.129 nan 8.270 nan 0.000 0.455 438 Y N -0.447 119.577 120.300 -0.460 0.000 2.442 438 Y HA 0.433 4.980 4.550 -0.005 0.000 0.250 438 Y C 0.988 176.805 175.900 -0.139 0.000 1.113 438 Y CA 0.314 58.147 58.100 -0.444 0.000 1.273 438 Y CB 1.096 38.911 38.460 -1.074 0.000 1.138 438 Y HN 0.353 nan 8.280 nan 0.000 0.522 439 G N 0.765 109.571 108.800 0.010 0.000 2.631 439 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.504 439 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.504 439 G C 0.090 175.175 174.900 0.307 0.000 1.306 439 G CA -0.171 45.009 45.100 0.133 0.000 0.897 439 G HN 0.174 nan 8.290 nan 0.000 0.520 440 N N 0.367 119.233 118.700 0.276 0.000 2.373 440 N HA -0.001 4.736 4.740 -0.005 0.000 0.181 440 N C 0.695 176.405 175.510 0.333 0.000 1.082 440 N CA 0.355 53.634 53.050 0.381 0.000 0.885 440 N CB 0.134 38.845 38.487 0.373 0.000 0.977 440 N HN 0.516 nan 8.380 nan 0.000 0.462 441 N N 1.484 120.326 118.700 0.237 0.000 2.521 441 N HA 0.083 4.820 4.740 -0.005 0.000 0.236 441 N C 0.975 176.397 175.510 -0.147 0.000 1.067 441 N CA -0.145 52.947 53.050 0.070 0.000 0.939 441 N CB 0.812 39.347 38.487 0.080 0.000 1.201 441 N HN -0.279 nan 8.380 nan 0.000 0.511 442 V N 2.451 122.091 119.914 -0.457 0.000 2.469 442 V HA -0.199 3.918 4.120 -0.005 0.000 0.251 442 V C 1.888 177.624 176.094 -0.596 0.000 1.064 442 V CA 1.710 63.355 62.300 -1.092 0.000 1.066 442 V CB -0.535 30.771 31.823 -0.862 0.000 0.667 442 V HN 0.626 nan 8.190 nan 0.000 0.461 443 S N 0.922 116.456 115.700 -0.277 0.000 2.474 443 S HA -0.128 4.339 4.470 -0.005 0.000 0.235 443 S C 1.364 175.933 174.600 -0.052 0.000 0.997 443 S CA 1.348 59.463 58.200 -0.141 0.000 0.949 443 S CB -0.591 62.555 63.200 -0.091 0.000 0.766 443 S HN 0.982 nan 8.310 nan 0.000 0.517 444 N N -1.046 117.662 118.700 0.014 0.000 2.234 444 N HA 0.042 4.779 4.740 -0.005 0.000 0.227 444 N C -0.894 174.734 175.510 0.197 0.000 1.151 444 N CA -0.494 52.612 53.050 0.093 0.000 0.865 444 N CB 0.086 38.628 38.487 0.091 0.000 1.066 444 N HN 0.164 nan 8.380 nan 0.000 0.515 445 W N 2.720 123.959 121.300 -0.102 0.000 2.381 445 W HA 0.221 4.877 4.660 -0.005 0.000 0.321 445 W C 0.212 176.567 176.519 -0.274 0.000 1.407 445 W CA -0.815 56.380 57.345 -0.249 0.000 1.274 445 W CB 0.347 29.617 29.460 -0.318 0.000 1.310 445 W HN -0.075 nan 8.180 nan 0.000 0.551 446 K N 3.353 123.675 120.400 -0.130 0.000 2.473 446 K HA 0.223 4.540 4.320 -0.005 0.000 0.246 446 K C 0.261 176.740 176.600 -0.202 0.000 1.011 446 K CA -0.367 55.866 56.287 -0.089 0.000 0.984 446 K CB 0.845 33.338 32.500 -0.012 0.000 1.250 446 K HN 0.362 nan 8.250 nan 0.000 0.454 447 T N -0.295 114.141 114.554 -0.197 0.000 2.922 447 T HA 0.399 4.746 4.350 -0.005 0.000 0.285 447 T C -2.431 172.234 174.700 -0.060 0.000 1.005 447 T CA -2.253 59.745 62.100 -0.170 0.000 1.061 447 T CB 1.171 69.968 68.868 -0.118 0.000 1.007 447 T HN 0.164 nan 8.240 nan 0.000 0.502 448 P HA 0.389 nan 4.420 nan 0.000 0.276 448 P C -0.509 176.518 177.300 -0.455 0.000 1.235 448 P CA -0.396 62.593 63.100 -0.184 0.000 0.772 448 P CB 0.417 32.047 31.700 -0.117 0.000 0.871 449 A N 4.653 127.028 122.820 -0.742 0.000 2.287 449 A HA 0.530 4.847 4.320 -0.005 0.000 0.273 449 A C 0.448 177.485 177.584 -0.912 0.000 1.091 449 A CA -0.623 50.464 52.037 -1.584 0.000 0.817 449 A CB 0.088 18.261 19.000 -1.377 0.000 1.069 449 A HN 0.516 nan 8.150 nan 0.000 0.492 450 M N 0.931 120.037 119.600 -0.822 0.000 2.274 450 M HA 0.467 4.944 4.480 -0.005 0.000 0.344 450 M C 0.426 176.661 176.300 -0.108 0.000 1.161 450 M CA 0.020 55.160 55.300 -0.267 0.000 1.126 450 M CB 1.405 33.947 32.600 -0.097 0.000 1.522 450 M HN 0.828 nan 8.290 nan 0.000 0.461 451 A N 2.371 125.160 122.820 -0.051 0.000 2.312 451 A HA 0.915 5.232 4.320 -0.005 0.000 0.310 451 A C -1.548 176.059 177.584 0.039 0.000 1.139 451 A CA -0.671 51.371 52.037 0.009 0.000 0.886 451 A CB 1.293 20.291 19.000 -0.004 0.000 1.350 451 A HN 0.681 nan 8.150 nan 0.000 0.479 452 L N -0.072 121.133 121.223 -0.031 0.000 2.376 452 L HA 0.629 4.965 4.340 -0.005 0.000 0.275 452 L C -0.650 176.095 176.870 -0.208 0.000 0.987 452 L CA 0.252 54.960 54.840 -0.220 0.000 0.828 452 L CB 1.882 43.664 42.059 -0.462 0.000 1.249 452 L HN 0.609 nan 8.230 nan 0.000 0.409 453 T N 5.517 119.922 114.554 -0.249 0.000 2.771 453 T HA 0.469 4.816 4.350 -0.005 0.000 0.281 453 T C -0.482 174.049 174.700 -0.281 0.000 0.982 453 T CA 0.089 62.052 62.100 -0.229 0.000 0.978 453 T CB 0.226 69.019 68.868 -0.125 0.000 0.930 453 T HN 0.237 nan 8.240 nan 0.000 0.447 454 F N 3.633 123.470 119.950 -0.189 0.000 2.405 454 F HA 0.329 4.853 4.527 -0.005 0.000 0.358 454 F C 1.342 177.097 175.800 -0.076 0.000 1.151 454 F CA -0.734 57.210 58.000 -0.094 0.000 1.161 454 F CB 0.252 39.197 39.000 -0.091 0.000 1.245 454 F HN 0.219 nan 8.300 nan 0.000 0.545 455 R N 1.598 122.148 120.500 0.083 0.000 2.490 455 R HA 0.448 4.785 4.340 -0.005 0.000 0.278 455 R C 1.012 177.465 176.300 0.256 0.000 1.069 455 R CA -0.081 56.107 56.100 0.147 0.000 1.080 455 R CB 0.960 31.358 30.300 0.163 0.000 1.030 455 R HN 0.744 nan 8.270 nan 0.000 0.491 456 A N 2.656 125.591 122.820 0.191 0.000 2.067 456 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 456 A C 0.377 178.071 177.584 0.184 0.000 1.156 456 A CA 0.727 52.867 52.037 0.171 0.000 0.683 456 A CB -0.101 18.974 19.000 0.125 0.000 0.808 456 A HN 0.579 nan 8.150 nan 0.000 0.455 457 N N 1.404 120.231 118.700 0.212 0.000 2.518 457 N HA 0.176 4.913 4.740 -0.005 0.000 0.283 457 N C -0.128 175.527 175.510 0.242 0.000 1.119 457 N CA -0.317 52.849 53.050 0.193 0.000 0.983 457 N CB 0.576 39.170 38.487 0.178 0.000 1.139 457 N HN 0.704 nan 8.380 nan 0.000 0.465 458 N N 0.263 119.032 118.700 0.116 0.000 2.294 458 N HA -0.003 4.733 4.740 -0.005 0.000 0.248 458 N C 0.961 176.483 175.510 0.021 0.000 1.300 458 N CA -0.491 52.527 53.050 -0.054 0.000 0.925 458 N CB 0.420 38.877 38.487 -0.049 0.000 1.188 458 N HN 0.484 nan 8.380 nan 0.000 0.512 459 F N -1.142 118.748 119.950 -0.099 0.000 2.333 459 F HA 0.057 4.581 4.527 -0.006 0.000 0.300 459 F C 1.232 177.030 175.800 -0.002 0.000 1.083 459 F CA 0.379 58.390 58.000 0.019 0.000 1.395 459 F CB -0.755 38.217 39.000 -0.047 0.000 1.056 459 F HN 0.298 nan 8.300 nan 0.000 0.529 460 F N 1.349 121.016 119.950 -0.472 0.000 2.604 460 F HA 0.302 4.825 4.527 -0.005 0.000 0.298 460 F C 2.191 177.971 175.800 -0.033 0.000 1.131 460 F CA 0.748 58.613 58.000 -0.226 0.000 1.457 460 F CB -0.643 38.153 39.000 -0.341 0.000 1.095 460 F HN 0.256 nan 8.300 nan 0.000 0.574 461 G N 0.095 108.999 108.800 0.174 0.000 2.144 461 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.218 461 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.218 461 G C -0.159 174.809 174.900 0.114 0.000 0.988 461 G CA -0.062 45.130 45.100 0.152 0.000 0.659 461 G HN 0.158 nan 8.290 nan 0.000 0.522 462 V N 1.618 121.591 119.914 0.098 0.000 2.427 462 V HA 0.511 4.628 4.120 -0.005 0.000 0.286 462 V C -1.759 174.371 176.094 0.060 0.000 1.034 462 V CA -1.908 60.421 62.300 0.049 0.000 0.893 462 V CB 1.716 33.527 31.823 -0.020 0.000 0.982 462 V HN 0.087 nan 8.190 nan 0.000 0.452 463 P HA 0.104 nan 4.420 nan 0.000 0.264 463 P C -0.188 177.145 177.300 0.055 0.000 1.193 463 P CA 0.115 63.253 63.100 0.064 0.000 0.763 463 P CB 0.179 31.911 31.700 0.053 0.000 0.810 464 Q N 2.092 121.935 119.800 0.071 0.000 2.093 464 Q HA 0.651 4.987 4.340 -0.005 0.000 0.217 464 Q C -0.242 175.803 176.000 0.074 0.000 0.785 464 Q CA -0.587 55.254 55.803 0.062 0.000 1.038 464 Q CB 0.791 29.563 28.738 0.056 0.000 1.190 464 Q HN 0.348 nan 8.270 nan 0.000 0.468 465 A N 0.295 123.164 122.820 0.081 0.000 2.515 465 A HA 0.797 5.114 4.320 -0.005 0.000 0.292 465 A C -1.534 176.099 177.584 0.081 0.000 1.065 465 A CA -0.473 51.617 52.037 0.089 0.000 0.641 465 A CB 0.219 19.283 19.000 0.108 0.000 1.306 465 A HN 0.381 nan 8.150 nan 0.000 0.441 466 A N -0.284 122.583 122.820 0.078 0.000 2.286 466 A HA 0.683 4.999 4.320 -0.005 0.000 0.286 466 A C 1.368 178.999 177.584 0.077 0.000 1.097 466 A CA 0.436 52.512 52.037 0.065 0.000 0.821 466 A CB 0.186 19.216 19.000 0.049 0.000 1.076 466 A HN 2.368 nan 8.150 nan 0.000 0.490 467 A N 0.191 123.054 122.820 0.071 0.000 2.019 467 A HA -0.066 4.251 4.320 -0.005 0.000 0.219 467 A C 1.455 179.091 177.584 0.087 0.000 1.164 467 A CA 1.939 54.024 52.037 0.081 0.000 0.644 467 A CB -0.567 18.478 19.000 0.074 0.000 0.805 467 A HN 0.851 nan 8.150 nan 0.000 0.449 468 E N 0.465 120.712 120.200 0.078 0.000 2.418 468 E HA -0.076 4.271 4.350 -0.005 0.000 0.197 468 E C 1.381 178.039 176.600 0.098 0.000 1.026 468 E CA 0.910 57.359 56.400 0.082 0.000 0.862 468 E CB -0.167 29.570 29.700 0.061 0.000 0.799 468 E HN 0.739 nan 8.360 nan 0.000 0.518 469 E N 0.598 120.861 120.200 0.105 0.000 2.482 469 E HA 0.005 4.352 4.350 -0.005 0.000 0.196 469 E C 0.029 176.682 176.600 0.089 0.000 1.047 469 E CA 0.218 56.694 56.400 0.127 0.000 0.869 469 E CB 0.066 29.858 29.700 0.154 0.000 0.836 469 E HN 0.090 nan 8.360 nan 0.000 0.520 470 T N 2.239 116.842 114.554 0.082 0.000 2.933 470 T HA 0.019 4.365 4.350 -0.005 0.000 0.306 470 T C 0.276 174.968 174.700 -0.014 0.000 1.045 470 T CA 0.411 62.531 62.100 0.034 0.000 1.143 470 T CB 0.399 69.284 68.868 0.029 0.000 1.003 470 T HN -0.033 nan 8.240 nan 0.000 0.540 471 R N 2.053 122.514 120.500 -0.065 0.000 2.740 471 R HA 0.468 4.804 4.340 -0.005 0.000 0.282 471 R C -0.952 175.249 176.300 -0.165 0.000 0.969 471 R CA -0.764 55.311 56.100 -0.043 0.000 0.918 471 R CB 1.445 31.690 30.300 -0.090 0.000 1.175 471 R HN 0.715 nan 8.270 nan 0.000 0.464 472 H N 0.235 119.390 119.070 0.142 0.000 2.529 472 H HA 0.305 4.858 4.556 -0.005 0.000 0.348 472 H C -0.580 174.810 175.328 0.103 0.000 1.079 472 H CA -0.515 55.596 56.048 0.106 0.000 1.198 472 H CB 2.305 32.100 29.762 0.054 0.000 1.521 472 H HN 0.313 nan 8.280 nan 0.000 0.514 473 Q N 2.481 122.388 119.800 0.179 0.000 2.353 473 Q HA 0.581 4.918 4.340 -0.005 0.000 0.268 473 Q C -0.194 175.846 176.000 0.067 0.000 1.045 473 Q CA -0.764 55.112 55.803 0.121 0.000 0.811 473 Q CB 1.950 30.772 28.738 0.141 0.000 1.305 473 Q HN 0.816 nan 8.270 nan 0.000 0.447 474 A N 3.598 126.449 122.820 0.052 0.000 1.898 474 A HA -0.100 4.216 4.320 -0.005 0.000 0.216 474 A C 0.728 178.325 177.584 0.021 0.000 1.181 474 A CA 1.198 53.251 52.037 0.027 0.000 0.620 474 A CB -0.124 18.889 19.000 0.021 0.000 0.819 474 A HN 0.781 nan 8.150 nan 0.000 0.442 475 E N -0.448 119.774 120.200 0.036 0.000 2.081 475 E HA 0.316 4.663 4.350 -0.005 0.000 0.281 475 E C -1.237 175.397 176.600 0.056 0.000 0.986 475 E CA -0.849 55.600 56.400 0.082 0.000 0.796 475 E CB 0.323 30.088 29.700 0.109 0.000 1.085 475 E HN 0.392 nan 8.360 nan 0.000 0.398 476 Y N 4.043 124.348 120.300 0.008 0.000 2.511 476 Y HA 0.020 4.566 4.550 -0.005 0.000 0.332 476 Y C -0.574 175.362 175.900 0.061 0.000 1.177 476 Y CA 0.529 58.606 58.100 -0.039 0.000 1.422 476 Y CB 0.611 39.089 38.460 0.030 0.000 1.271 476 Y HN 0.494 nan 8.280 nan 0.000 0.550 477 Q N 5.377 124.714 119.800 -0.771 0.000 2.310 477 Q HA 0.189 4.526 4.340 -0.005 0.000 0.270 477 Q C -0.965 174.711 176.000 -0.540 0.000 1.025 477 Q CA -0.610 54.959 55.803 -0.390 0.000 0.772 477 Q CB 1.360 29.983 28.738 -0.193 0.000 1.253 477 Q HN 0.755 nan 8.270 nan 0.000 0.450 478 N N 3.921 122.562 118.700 -0.098 0.000 2.895 478 N HA 0.061 4.797 4.740 -0.005 0.000 0.277 478 N C -0.851 174.809 175.510 0.250 0.000 1.185 478 N CA -0.049 53.127 53.050 0.210 0.000 1.106 478 N CB 0.281 39.047 38.487 0.465 0.000 1.422 478 N HN 0.489 nan 8.380 nan 0.000 0.521 479 R N 0.084 120.714 120.500 0.216 0.000 2.781 479 R HA 0.459 4.796 4.340 -0.005 0.000 0.269 479 R C -0.295 176.067 176.300 0.104 0.000 1.025 479 R CA -1.005 55.161 56.100 0.110 0.000 0.914 479 R CB 0.303 30.638 30.300 0.059 0.000 1.236 479 R HN 0.068 nan 8.270 nan 0.000 0.465 480 G N 0.154 108.922 108.800 -0.053 0.000 2.484 480 G HA2 0.104 4.061 3.960 -0.005 0.000 0.235 480 G HA3 0.104 4.061 3.960 -0.005 0.000 0.235 480 G C 0.486 175.383 174.900 -0.005 0.000 1.282 480 G CA -0.120 44.893 45.100 -0.144 0.000 0.857 480 G HN 0.611 nan 8.290 nan 0.000 0.571 481 T N 1.002 115.418 114.554 -0.229 0.000 2.759 481 T HA -0.079 4.268 4.350 -0.005 0.000 0.269 481 T C 0.913 175.641 174.700 0.046 0.000 1.042 481 T CA 2.105 64.050 62.100 -0.258 0.000 1.140 481 T CB -0.142 68.572 68.868 -0.257 0.000 0.864 481 T HN 0.842 nan 8.240 nan 0.000 0.455 482 E N 0.514 120.731 120.200 0.028 0.000 2.336 482 E HA 0.517 4.864 4.350 -0.005 0.000 0.267 482 E C -1.220 175.368 176.600 -0.019 0.000 0.906 482 E CA -1.037 55.406 56.400 0.072 0.000 0.781 482 E CB 0.909 30.618 29.700 0.015 0.000 1.261 482 E HN -0.122 nan 8.360 nan 0.000 0.436 483 N N 1.836 120.565 118.700 0.048 0.000 2.314 483 N HA 0.304 5.041 4.740 -0.005 0.000 0.294 483 N C -1.695 173.880 175.510 0.109 0.000 1.029 483 N CA -0.570 52.451 53.050 -0.049 0.000 0.845 483 N CB 1.657 40.044 38.487 -0.168 0.000 1.321 483 N HN 0.752 nan 8.380 nan 0.000 0.481 484 D N 1.409 121.819 120.400 0.017 0.000 2.819 484 D HA 0.379 5.016 4.640 -0.005 0.000 0.232 484 D C -0.882 175.489 176.300 0.118 0.000 1.160 484 D CA -0.504 53.558 54.000 0.103 0.000 0.858 484 D CB 2.430 43.236 40.800 0.010 0.000 1.610 484 D HN 0.295 nan 8.370 nan 0.000 0.481 485 M N 2.291 122.012 119.600 0.202 0.000 2.267 485 M HA 0.440 4.916 4.480 -0.005 0.000 0.289 485 M C -2.205 174.155 176.300 0.101 0.000 1.043 485 M CA -0.703 54.707 55.300 0.183 0.000 0.928 485 M CB 1.649 34.453 32.600 0.340 0.000 1.613 485 M HN 0.383 nan 8.290 nan 0.000 0.450 486 I N 5.307 125.842 120.570 -0.058 0.000 2.389 486 I HA 0.468 4.634 4.170 -0.005 0.000 0.288 486 I C -0.881 175.072 176.117 -0.274 0.000 0.999 486 I CA -0.549 60.581 61.300 -0.283 0.000 1.129 486 I CB 1.963 39.687 38.000 -0.460 0.000 1.288 486 I HN 0.366 nan 8.210 nan 0.000 0.444 487 V N 6.803 126.535 119.914 -0.303 0.000 2.350 487 V HA 0.414 4.531 4.120 -0.005 0.000 0.285 487 V C -0.560 175.346 176.094 -0.313 0.000 1.014 487 V CA -0.549 61.653 62.300 -0.162 0.000 0.831 487 V CB 0.981 32.843 31.823 0.066 0.000 1.000 487 V HN 0.345 nan 8.190 nan 0.000 0.433 488 F N 2.522 122.437 119.950 -0.058 0.000 2.404 488 F HA 0.418 4.941 4.527 -0.006 0.000 0.339 488 F C 1.261 177.046 175.800 -0.025 0.000 1.105 488 F CA -0.429 57.533 58.000 -0.063 0.000 1.087 488 F CB 1.664 40.628 39.000 -0.060 0.000 1.143 488 F HN 0.638 nan 8.300 nan 0.000 0.491 489 S N 2.321 118.144 115.700 0.205 0.000 3.484 489 S HA -0.134 4.333 4.470 -0.005 0.000 0.384 489 S C -2.651 171.996 174.600 0.079 0.000 0.932 489 S CA -0.609 57.662 58.200 0.119 0.000 1.293 489 S CB -1.982 61.281 63.200 0.104 0.000 0.919 489 S HN 0.335 nan 8.310 nan 0.000 0.540 490 P HA 0.160 nan 4.420 nan 0.000 0.271 490 P C 1.403 178.730 177.300 0.045 0.000 1.226 490 P CA -0.041 63.089 63.100 0.051 0.000 0.765 490 P CB 0.577 32.305 31.700 0.046 0.000 0.835 491 T N -0.982 113.597 114.554 0.041 0.000 2.962 491 T HA -0.127 4.220 4.350 -0.005 0.000 0.270 491 T C 1.240 175.959 174.700 0.033 0.000 1.088 491 T CA 1.650 63.770 62.100 0.034 0.000 1.127 491 T CB -1.269 67.615 68.868 0.028 0.000 0.883 491 T HN 0.473 nan 8.240 nan 0.000 0.493 492 T N -0.814 113.762 114.554 0.037 0.000 3.272 492 T HA 0.420 4.767 4.350 -0.005 0.000 0.250 492 T C 0.469 175.194 174.700 0.041 0.000 1.082 492 T CA -0.066 62.057 62.100 0.037 0.000 0.968 492 T CB -0.287 68.606 68.868 0.041 0.000 1.015 492 T HN 0.464 nan 8.240 nan 0.000 0.563 493 S N 0.540 116.263 115.700 0.038 0.000 2.688 493 S HA 0.453 4.919 4.470 -0.005 0.000 0.275 493 S C -0.867 173.752 174.600 0.031 0.000 1.175 493 S CA -0.271 57.951 58.200 0.036 0.000 0.818 493 S CB 1.399 64.621 63.200 0.036 0.000 1.157 493 S HN 0.228 nan 8.310 nan 0.000 0.482 494 D N 0.052 120.469 120.400 0.029 0.000 2.389 494 D HA 0.193 4.830 4.640 -0.005 0.000 0.206 494 D C 0.290 176.607 176.300 0.030 0.000 1.055 494 D CA -0.102 53.914 54.000 0.028 0.000 0.856 494 D CB -0.051 40.763 40.800 0.024 0.000 0.957 494 D HN 0.287 nan 8.370 nan 0.000 0.509 495 R N 1.509 122.025 120.500 0.027 0.000 2.491 495 R HA 0.171 4.508 4.340 -0.005 0.000 0.283 495 R C -1.652 174.663 176.300 0.026 0.000 1.072 495 R CA -1.062 55.052 56.100 0.024 0.000 1.048 495 R CB 0.383 30.688 30.300 0.008 0.000 0.983 495 R HN 0.069 nan 8.270 nan 0.000 0.450 496 P HA -0.041 nan 4.420 nan 0.000 0.223 496 P C 0.066 177.413 177.300 0.079 0.000 1.151 496 P CA 0.811 63.959 63.100 0.080 0.000 0.787 496 P CB 0.360 32.127 31.700 0.112 0.000 0.788 497 V N -1.474 118.416 119.914 -0.040 0.000 3.078 497 V HA 0.511 4.628 4.120 -0.005 0.000 0.311 497 V C -0.584 175.317 176.094 -0.323 0.000 1.138 497 V CA -0.958 61.178 62.300 -0.274 0.000 1.007 497 V CB 2.693 34.216 31.823 -0.500 0.000 1.045 497 V HN -0.235 nan 8.190 nan 0.000 0.432 498 L N 1.755 122.685 121.223 -0.488 0.000 2.493 498 L HA 0.918 5.255 4.340 -0.005 0.000 0.265 498 L C -0.449 175.923 176.870 -0.829 0.000 0.954 498 L CA -0.555 53.912 54.840 -0.622 0.000 0.844 498 L CB 2.179 43.907 42.059 -0.552 0.000 1.302 498 L HN 0.961 nan 8.230 nan 0.000 0.405 499 A N 2.750 124.975 122.820 -0.991 0.000 2.475 499 A HA 0.904 5.221 4.320 -0.005 0.000 0.301 499 A C -1.955 175.157 177.584 -0.786 0.000 1.059 499 A CA -0.474 51.159 52.037 -0.673 0.000 0.710 499 A CB 1.781 20.544 19.000 -0.394 0.000 1.288 499 A HN 0.678 nan 8.150 nan 0.000 0.408 500 W N 0.703 121.839 121.300 -0.274 0.000 3.031 500 W HA 0.544 5.202 4.660 -0.004 0.000 0.337 500 W C -1.028 175.376 176.519 -0.191 0.000 1.187 500 W CA -0.221 56.940 57.345 -0.306 0.000 1.166 500 W CB 2.338 31.549 29.460 -0.415 0.000 1.437 500 W HN 1.012 nan 8.180 nan 0.000 0.551 501 D N -0.920 119.519 120.400 0.064 0.000 2.759 501 D HA 0.518 5.155 4.640 -0.005 0.000 0.321 501 D C -1.909 174.446 176.300 0.092 0.000 1.267 501 D CA -0.589 53.463 54.000 0.087 0.000 0.933 501 D CB 1.987 42.802 40.800 0.025 0.000 1.431 501 D HN 0.164 nan 8.370 nan 0.000 0.504 502 V N -0.182 119.807 119.914 0.126 0.000 2.697 502 V HA 0.486 4.603 4.120 -0.005 0.000 0.296 502 V C -1.842 174.322 176.094 0.116 0.000 1.140 502 V CA -0.434 61.950 62.300 0.141 0.000 0.921 502 V CB 1.548 33.526 31.823 0.259 0.000 1.036 502 V HN 0.581 nan 8.190 nan 0.000 0.438 503 V N 7.243 127.182 119.914 0.042 0.000 2.320 503 V HA 0.757 4.874 4.120 -0.005 0.000 0.268 503 V C 0.597 176.667 176.094 -0.041 0.000 1.021 503 V CA 0.140 62.441 62.300 0.002 0.000 0.813 503 V CB 1.103 32.900 31.823 -0.043 0.000 1.054 503 V HN 1.127 nan 8.190 nan 0.000 0.444 504 A N 5.459 128.235 122.820 -0.073 0.000 2.304 504 A HA 0.813 5.130 4.320 -0.005 0.000 0.301 504 A C -1.578 175.867 177.584 -0.233 0.000 1.132 504 A CA -1.493 50.424 52.037 -0.199 0.000 0.819 504 A CB 1.022 19.831 19.000 -0.318 0.000 1.094 504 A HN 0.537 nan 8.150 nan 0.000 0.492 505 P HA 0.135 nan 4.420 nan 0.000 0.219 505 P C 0.652 177.809 177.300 -0.237 0.000 1.150 505 P CA 1.525 64.373 63.100 -0.420 0.000 0.814 505 P CB 0.267 31.658 31.700 -0.515 0.000 0.787 506 G N -1.684 107.011 108.800 -0.176 0.000 2.506 506 G HA2 0.226 4.183 3.960 -0.005 0.000 0.292 506 G HA3 0.226 4.183 3.960 -0.005 0.000 0.292 506 G C -0.292 174.569 174.900 -0.066 0.000 1.425 506 G CA -0.242 44.807 45.100 -0.085 0.000 0.788 506 G HN -0.167 nan 8.290 nan 0.000 0.490 507 Q N 0.081 119.851 119.800 -0.050 0.000 2.124 507 Q HA 0.053 4.390 4.340 -0.005 0.000 0.202 507 Q C 1.410 177.413 176.000 0.005 0.000 0.977 507 Q CA 2.077 57.821 55.803 -0.099 0.000 0.850 507 Q CB -0.121 28.519 28.738 -0.163 0.000 0.901 507 Q HN 0.621 nan 8.270 nan 0.000 0.429 508 S N -1.898 113.865 115.700 0.105 0.000 2.608 508 S HA 0.639 5.106 4.470 -0.005 0.000 0.291 508 S C 0.338 175.064 174.600 0.210 0.000 1.146 508 S CA -0.341 57.979 58.200 0.199 0.000 1.043 508 S CB 1.449 64.817 63.200 0.281 0.000 1.037 508 S HN 0.391 nan 8.310 nan 0.000 0.520 509 G N 2.506 111.463 108.800 0.263 0.000 3.735 509 G HA2 0.242 4.199 3.960 -0.005 0.000 0.283 509 G HA3 0.242 4.199 3.960 -0.005 0.000 0.283 509 G C -0.390 174.747 174.900 0.396 0.000 1.007 509 G CA -0.339 44.940 45.100 0.298 0.000 0.821 509 G HN 0.592 nan 8.290 nan 0.000 0.505 510 F N 1.837 121.916 119.950 0.216 0.000 2.412 510 F HA 0.645 5.169 4.527 -0.004 0.000 0.348 510 F C -0.233 175.586 175.800 0.030 0.000 1.102 510 F CA -1.436 56.632 58.000 0.113 0.000 1.196 510 F CB 0.659 39.707 39.000 0.081 0.000 1.144 510 F HN -0.126 nan 8.300 nan 0.000 0.541 511 I N 6.502 126.575 120.570 -0.828 0.000 2.439 511 I HA 0.410 4.576 4.170 -0.005 0.000 0.285 511 I C -0.005 175.408 176.117 -1.173 0.000 1.021 511 I CA -0.982 59.809 61.300 -0.847 0.000 1.091 511 I CB 1.381 39.110 38.000 -0.451 0.000 1.242 511 I HN 0.793 nan 8.210 nan 0.000 0.439 512 A N 8.043 130.236 122.820 -1.046 0.000 2.386 512 A HA 0.390 4.706 4.320 -0.005 0.000 0.246 512 A C -1.551 175.879 177.584 -0.256 0.000 1.089 512 A CA -0.848 50.873 52.037 -0.526 0.000 0.790 512 A CB -0.318 18.593 19.000 -0.149 0.000 1.042 512 A HN 0.594 nan 8.150 nan 0.000 0.497 513 P HA -0.131 nan 4.420 nan 0.000 0.218 513 P C 0.429 177.693 177.300 -0.060 0.000 1.148 513 P CA 1.547 64.615 63.100 -0.052 0.000 0.822 513 P CB -0.115 31.586 31.700 0.002 0.000 0.784 514 D N -1.396 118.968 120.400 -0.061 0.000 2.336 514 D HA 0.077 4.713 4.640 -0.005 0.000 0.229 514 D C 1.368 177.617 176.300 -0.085 0.000 1.061 514 D CA 0.500 54.466 54.000 -0.057 0.000 0.875 514 D CB -1.102 39.674 40.800 -0.040 0.000 0.904 514 D HN 0.246 nan 8.370 nan 0.000 0.525 515 G N -0.407 108.316 108.800 -0.127 0.000 2.159 515 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.256 515 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.256 515 G C 0.295 175.084 174.900 -0.185 0.000 0.977 515 G CA 0.350 45.358 45.100 -0.153 0.000 0.652 515 G HN 0.452 nan 8.290 nan 0.000 0.531 516 T N 0.903 115.347 114.554 -0.183 0.000 2.814 516 T HA 0.459 4.806 4.350 -0.005 0.000 0.297 516 T C 0.552 175.090 174.700 -0.271 0.000 0.956 516 T CA -0.149 61.847 62.100 -0.173 0.000 1.123 516 T CB 2.287 71.091 68.868 -0.105 0.000 0.902 516 T HN 0.311 nan 8.240 nan 0.000 0.528 517 V N 3.818 123.563 119.914 -0.282 0.000 2.509 517 V HA 0.138 4.255 4.120 -0.005 0.000 0.284 517 V C 0.686 176.654 176.094 -0.210 0.000 1.047 517 V CA -0.643 61.412 62.300 -0.410 0.000 0.952 517 V CB 1.532 33.017 31.823 -0.563 0.000 0.988 517 V HN 0.939 nan 8.190 nan 0.000 0.469 518 D N 3.161 123.495 120.400 -0.110 0.000 2.443 518 D HA -0.072 4.565 4.640 -0.005 0.000 0.234 518 D C 1.360 177.683 176.300 0.038 0.000 1.172 518 D CA 0.575 54.629 54.000 0.090 0.000 0.878 518 D CB 0.583 41.543 40.800 0.268 0.000 1.204 518 D HN 0.652 nan 8.370 nan 0.000 0.453 519 K N 1.618 121.997 120.400 -0.035 0.000 2.211 519 K HA -0.163 4.154 4.320 -0.005 0.000 0.203 519 K C 0.427 176.863 176.600 -0.274 0.000 1.050 519 K CA 1.111 57.275 56.287 -0.204 0.000 0.945 519 K CB 0.062 32.358 32.500 -0.339 0.000 0.732 519 K HN 0.524 nan 8.250 nan 0.000 0.451 520 H N -0.681 118.460 119.070 0.118 0.000 2.469 520 H HA 0.024 4.577 4.556 -0.006 0.000 0.286 520 H C 0.088 175.489 175.328 0.123 0.000 1.106 520 H CA -0.251 55.855 56.048 0.096 0.000 1.055 520 H CB 0.148 29.950 29.762 0.067 0.000 1.618 520 H HN 0.285 nan 8.280 nan 0.000 0.559 521 Y N 2.379 122.726 120.300 0.078 0.000 2.395 521 Y HA -0.100 4.446 4.550 -0.006 0.000 0.293 521 Y C 1.065 176.966 175.900 0.002 0.000 1.123 521 Y CA 1.469 59.593 58.100 0.040 0.000 1.227 521 Y CB 0.799 39.266 38.460 0.011 0.000 1.012 521 Y HN 0.336 nan 8.280 nan 0.000 0.552 522 E N -1.414 118.828 120.200 0.070 0.000 3.068 522 E HA 0.050 4.397 4.350 -0.005 0.000 0.156 522 E C -0.231 176.363 176.600 -0.010 0.000 0.914 522 E CA 0.330 56.695 56.400 -0.058 0.000 1.393 522 E CB -0.632 29.061 29.700 -0.013 0.000 1.016 522 E HN 0.402 nan 8.360 nan 0.000 0.434 523 D N 0.603 121.026 120.400 0.038 0.000 2.328 523 D HA -0.056 4.580 4.640 -0.005 0.000 0.226 523 D C 1.193 177.513 176.300 0.033 0.000 1.066 523 D CA 0.057 54.090 54.000 0.055 0.000 0.861 523 D CB 0.380 41.249 40.800 0.114 0.000 0.912 523 D HN 0.327 nan 8.370 nan 0.000 0.521 524 Q N -0.678 119.118 119.800 -0.007 0.000 2.214 524 Q HA 0.167 4.504 4.340 -0.005 0.000 0.229 524 Q C 1.453 177.443 176.000 -0.017 0.000 0.835 524 Q CA -0.313 55.487 55.803 -0.005 0.000 0.953 524 Q CB 0.519 29.248 28.738 -0.016 0.000 1.131 524 Q HN 0.068 nan 8.270 nan 0.000 0.501 525 L N 1.183 122.358 121.223 -0.080 0.000 2.083 525 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 525 L C 1.861 178.730 176.870 -0.002 0.000 1.083 525 L CA 1.826 56.597 54.840 -0.116 0.000 0.752 525 L CB -0.038 41.893 42.059 -0.212 0.000 0.899 525 L HN -0.040 nan 8.230 nan 0.000 0.433 526 K N -1.152 119.254 120.400 0.010 0.000 2.167 526 K HA -0.092 4.225 4.320 -0.005 0.000 0.203 526 K C 2.045 178.666 176.600 0.035 0.000 1.052 526 K CA 1.281 57.582 56.287 0.024 0.000 0.956 526 K CB -0.393 32.118 32.500 0.019 0.000 0.735 526 K HN 0.386 nan 8.250 nan 0.000 0.451 527 M N -0.138 119.491 119.600 0.049 0.000 2.149 527 M HA -0.246 4.231 4.480 -0.005 0.000 0.261 527 M C 2.095 178.446 176.300 0.085 0.000 1.064 527 M CA 1.637 56.973 55.300 0.061 0.000 1.102 527 M CB -0.215 32.425 32.600 0.065 0.000 1.369 527 M HN 0.060 nan 8.290 nan 0.000 0.408 528 Y N 1.033 121.322 120.300 -0.019 0.000 2.089 528 Y HA -0.295 4.252 4.550 -0.005 0.000 0.282 528 Y C 2.373 178.174 175.900 -0.164 0.000 1.139 528 Y CA 2.481 60.568 58.100 -0.021 0.000 1.123 528 Y CB -0.655 37.841 38.460 0.059 0.000 0.980 528 Y HN 0.451 nan 8.280 nan 0.000 0.493 529 E N 0.010 120.172 120.200 -0.064 0.000 2.097 529 E HA -0.241 4.106 4.350 -0.005 0.000 0.196 529 E C 0.773 177.124 176.600 -0.415 0.000 1.000 529 E CA 1.659 57.916 56.400 -0.240 0.000 0.804 529 E CB -0.393 29.283 29.700 -0.040 0.000 0.740 529 E HN 0.640 nan 8.360 nan 0.000 0.454 530 N N 0.050 118.621 118.700 -0.217 0.000 2.322 530 N HA -0.012 4.724 4.740 -0.005 0.000 0.216 530 N C -0.412 175.104 175.510 0.009 0.000 1.144 530 N CA 0.268 53.265 53.050 -0.088 0.000 0.830 530 N CB 0.036 38.543 38.487 0.033 0.000 1.034 530 N HN 0.150 nan 8.380 nan 0.000 0.484 531 F N -0.427 119.527 119.950 0.007 0.000 3.057 531 F HA -0.207 4.317 4.527 -0.005 0.000 0.287 531 F C 1.329 177.277 175.800 0.246 0.000 0.834 531 F CA 0.487 58.552 58.000 0.108 0.000 1.147 531 F CB -1.911 37.145 39.000 0.093 0.000 1.245 531 F HN 0.168 nan 8.300 nan 0.000 0.509 532 G N 0.165 109.079 108.800 0.190 0.000 2.543 532 G HA2 0.761 4.718 3.960 -0.005 0.000 0.290 532 G HA3 0.761 4.718 3.960 -0.005 0.000 0.290 532 G C -0.141 174.787 174.900 0.046 0.000 1.310 532 G CA -0.327 44.818 45.100 0.076 0.000 1.025 532 G HN 0.477 nan 8.290 nan 0.000 0.502 533 R N -1.352 119.075 120.500 -0.121 0.000 2.690 533 R HA 0.514 4.851 4.340 -0.005 0.000 0.269 533 R C -1.104 175.158 176.300 -0.064 0.000 1.037 533 R CA -1.107 54.907 56.100 -0.143 0.000 0.877 533 R CB 1.439 31.393 30.300 -0.577 0.000 1.255 533 R HN 0.666 nan 8.270 nan 0.000 0.467 534 K N 1.078 121.474 120.400 -0.007 0.000 2.221 534 K HA 0.482 4.799 4.320 -0.005 0.000 0.243 534 K C -0.836 175.693 176.600 -0.118 0.000 0.968 534 K CA -0.795 55.471 56.287 -0.035 0.000 0.846 534 K CB 2.174 34.630 32.500 -0.073 0.000 1.141 534 K HN 0.502 nan 8.250 nan 0.000 0.434 535 S N 1.582 117.051 115.700 -0.385 0.000 2.564 535 S HA 0.222 4.688 4.470 -0.005 0.000 0.278 535 S C -0.071 173.846 174.600 -1.138 0.000 1.333 535 S CA -0.647 56.964 58.200 -0.983 0.000 1.048 535 S CB 0.191 62.494 63.200 -1.495 0.000 0.900 535 S HN 0.405 nan 8.310 nan 0.000 0.505 536 L N 2.745 123.349 121.223 -1.033 0.000 2.295 536 L HA 0.465 4.802 4.340 -0.005 0.000 0.285 536 L C -0.865 175.554 176.870 -0.752 0.000 1.035 536 L CA -0.483 53.926 54.840 -0.717 0.000 0.806 536 L CB 0.909 42.745 42.059 -0.372 0.000 1.214 536 L HN 0.704 nan 8.230 nan 0.000 0.426 537 W N 3.991 125.205 121.300 -0.143 0.000 2.512 537 W HA 0.430 5.087 4.660 -0.005 0.000 0.335 537 W C 0.357 176.859 176.519 -0.028 0.000 1.088 537 W CA -0.638 56.644 57.345 -0.106 0.000 1.236 537 W CB 1.492 30.895 29.460 -0.094 0.000 1.307 537 W HN 0.353 nan 8.180 nan 0.000 0.567 538 L N 1.481 122.861 121.223 0.263 0.000 2.862 538 L HA 0.230 4.566 4.340 -0.005 0.000 0.169 538 L C 1.483 178.438 176.870 0.141 0.000 1.164 538 L CA 0.879 55.842 54.840 0.205 0.000 0.858 538 L CB -0.675 41.490 42.059 0.177 0.000 1.329 538 L HN 0.400 nan 8.230 nan 0.000 0.514 539 T N -1.735 112.884 114.554 0.108 0.000 2.855 539 T HA -0.012 4.334 4.350 -0.005 0.000 0.322 539 T C 1.098 175.766 174.700 -0.054 0.000 1.088 539 T CA 0.187 62.305 62.100 0.029 0.000 1.104 539 T CB 0.431 69.319 68.868 0.033 0.000 0.996 539 T HN 0.290 nan 8.240 nan 0.000 0.549 540 K N 0.379 120.726 120.400 -0.088 0.000 2.026 540 K HA -0.158 4.159 4.320 -0.005 0.000 0.208 540 K C 2.527 179.065 176.600 -0.104 0.000 1.048 540 K CA 1.573 57.788 56.287 -0.120 0.000 0.929 540 K CB -0.235 32.211 32.500 -0.092 0.000 0.713 540 K HN 0.801 nan 8.250 nan 0.000 0.439 541 Q N 0.985 120.736 119.800 -0.083 0.000 2.030 541 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 541 Q C 1.306 177.215 176.000 -0.152 0.000 0.986 541 Q CA 1.927 57.670 55.803 -0.100 0.000 0.843 541 Q CB 0.019 28.713 28.738 -0.073 0.000 0.904 541 Q HN 0.234 nan 8.270 nan 0.000 0.420 542 D N -0.328 119.982 120.400 -0.150 0.000 2.178 542 D HA -0.126 4.510 4.640 -0.005 0.000 0.201 542 D C 1.965 178.054 176.300 -0.352 0.000 0.980 542 D CA 1.046 54.872 54.000 -0.291 0.000 0.842 542 D CB -0.033 40.638 40.800 -0.216 0.000 0.948 542 D HN 0.163 nan 8.370 nan 0.000 0.472 543 V N 1.328 121.132 119.914 -0.183 0.000 2.379 543 V HA -0.151 3.966 4.120 -0.005 0.000 0.245 543 V C 2.393 178.406 176.094 -0.134 0.000 1.044 543 V CA 1.283 63.509 62.300 -0.124 0.000 1.036 543 V CB -0.288 31.495 31.823 -0.066 0.000 0.664 543 V HN 0.066 nan 8.190 nan 0.000 0.453 544 E N 0.703 120.817 120.200 -0.142 0.000 2.077 544 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 544 E C 2.362 178.849 176.600 -0.189 0.000 0.989 544 E CA 1.594 57.914 56.400 -0.132 0.000 0.800 544 E CB -0.560 29.070 29.700 -0.117 0.000 0.746 544 E HN 0.556 nan 8.360 nan 0.000 0.452 545 A N 0.841 123.489 122.820 -0.286 0.000 2.019 545 A HA -0.150 4.167 4.320 -0.005 0.000 0.219 545 A C 1.465 178.652 177.584 -0.662 0.000 1.164 545 A CA 1.167 52.930 52.037 -0.458 0.000 0.644 545 A CB -0.420 18.252 19.000 -0.547 0.000 0.805 545 A HN 0.253 nan 8.150 nan 0.000 0.449 546 H N -1.239 117.630 119.070 -0.336 0.000 2.528 546 H HA 0.170 4.722 4.556 -0.006 0.000 0.282 546 H C 0.111 175.383 175.328 -0.094 0.000 1.097 546 H CA -0.188 55.722 56.048 -0.231 0.000 1.121 546 H CB 0.044 29.590 29.762 -0.360 0.000 1.590 546 H HN 0.489 nan 8.280 nan 0.000 0.553 547 K N 2.514 122.892 120.400 -0.037 0.000 2.451 547 K HA -0.051 4.266 4.320 -0.005 0.000 0.280 547 K C 1.122 177.736 176.600 0.024 0.000 1.020 547 K CA 0.162 56.449 56.287 0.000 0.000 1.008 547 K CB 0.704 33.185 32.500 -0.031 0.000 0.917 547 K HN 0.449 nan 8.250 nan 0.000 0.478 548 E N 1.897 122.128 120.200 0.052 0.000 2.490 548 E HA 0.061 4.408 4.350 -0.005 0.000 0.209 548 E C -0.665 175.968 176.600 0.055 0.000 0.971 548 E CA -0.260 56.179 56.400 0.066 0.000 0.988 548 E CB 0.487 30.256 29.700 0.114 0.000 1.029 548 E HN 0.511 nan 8.360 nan 0.000 0.496 549 S N -0.773 114.954 115.700 0.044 0.000 2.611 549 S HA 0.336 4.803 4.470 -0.005 0.000 0.270 549 S C -1.342 173.274 174.600 0.026 0.000 1.131 549 S CA -1.057 57.164 58.200 0.036 0.000 0.826 549 S CB 1.626 64.855 63.200 0.047 0.000 1.095 549 S HN 0.172 nan 8.310 nan 0.000 0.461 550 Q N -0.010 119.801 119.800 0.019 0.000 2.345 550 Q HA 0.639 4.976 4.340 -0.005 0.000 0.275 550 Q C -1.991 174.015 176.000 0.010 0.000 1.063 550 Q CA -0.381 55.430 55.803 0.012 0.000 0.819 550 Q CB 2.191 30.933 28.738 0.006 0.000 1.356 550 Q HN 0.824 nan 8.270 nan 0.000 0.418 551 E N 2.424 122.627 120.200 0.005 0.000 2.291 551 E HA 0.484 4.831 4.350 -0.005 0.000 0.276 551 E C -1.841 174.748 176.600 -0.018 0.000 0.896 551 E CA -0.604 55.796 56.400 -0.001 0.000 0.774 551 E CB 2.042 31.741 29.700 -0.001 0.000 1.227 551 E HN 0.393 nan 8.360 nan 0.000 0.413 552 V N 5.300 125.199 119.914 -0.024 0.000 2.555 552 V HA 0.533 4.650 4.120 -0.005 0.000 0.302 552 V C -0.268 175.755 176.094 -0.117 0.000 1.038 552 V CA -0.637 61.614 62.300 -0.081 0.000 0.887 552 V CB 1.518 33.303 31.823 -0.062 0.000 0.991 552 V HN 0.626 nan 8.190 nan 0.000 0.434 553 L N 3.780 124.867 121.223 -0.225 0.000 2.370 553 L HA 0.644 4.981 4.340 -0.005 0.000 0.266 553 L C -1.158 175.462 176.870 -0.416 0.000 1.002 553 L CA -0.732 53.999 54.840 -0.181 0.000 0.818 553 L CB 2.221 44.227 42.059 -0.089 0.000 1.325 553 L HN 0.649 nan 8.230 nan 0.000 0.418 554 H N 0.993 120.067 119.070 0.007 0.000 2.727 554 H HA 0.679 5.236 4.556 0.002 0.000 0.330 554 H C -1.146 174.185 175.328 0.006 0.000 0.986 554 H CA -0.445 55.607 56.048 0.007 0.000 1.251 554 H CB 1.975 31.741 29.762 0.006 0.000 1.493 554 H HN 0.173 nan 8.280 nan 0.000 0.515 555 V N 3.098 123.057 119.914 0.076 0.000 2.808 555 V HA 0.296 4.412 4.120 -0.005 0.000 0.308 555 V C -0.900 175.219 176.094 0.042 0.000 1.099 555 V CA -0.833 61.496 62.300 0.047 0.000 0.920 555 V CB 2.244 34.078 31.823 0.018 0.000 1.014 555 V HN 0.579 nan 8.190 nan 0.000 0.425 556 Q N 2.696 122.517 119.800 0.035 0.000 2.337 556 Q HA 0.533 4.870 4.340 -0.005 0.000 0.266 556 Q C -0.311 175.700 176.000 0.019 0.000 1.023 556 Q CA -0.508 55.312 55.803 0.028 0.000 0.829 556 Q CB 2.235 30.990 28.738 0.028 0.000 1.306 556 Q HN 0.765 nan 8.270 nan 0.000 0.449 557 R N 0.000 120.510 120.500 0.017 0.000 2.786 557 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 557 R CA 0.000 56.107 56.100 0.012 0.000 0.921 557 R CB 0.000 30.307 30.300 0.012 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535