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 1yi7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLIKNPILRG FNPDPSICRA DTDYYIATST FEWFPGVQIH HSKDLVNWHL DATA SEQUENCE VAHPLNRTSL LDXKGNPNSG GIWAPDLSYH DGKFWLIYTD VKVTDGXWKD DATA SEQUENCE CHNYLTTCES VDGVWSDPIT LNGSGFDASL FHDNDGKKYL VNXYWDQRTY DATA SEQUENCE NHNFYGIVLQ EYSDKEKKLI GKAKIIYKGT DIKYTEGPHI YHIGDYYYLF DATA SEQUENCE TAEGGTTYEH SETVARSKNI DGPYEIDPEY PLLTSWHDPR NSLQKCGHAS DATA SEQUENCE LVHTHTDEWY LAHLVGRPLP VGNQPVLEQR GYCPLGRETS IQRIEWVDNW DATA SEQUENCE PRVVGGKQGS VNVEAPKIPE VKWEKTYDEK DNFDSDKLNI NFQSLRIPLT DATA SEQUENCE ENIASLKAKK GNLRLYGKES LTSTFTQAFI ARRWQSFKFD ASTSVSFSPD DATA SEQUENCE TFQQAAGLTC YYNTENWSTI QVTWNEDKGR VIDIVCCDNF HFDXPLKSNV DATA SEQUENCE IPIPKDVEYI HLKVEVRVET YQYSYSFDGI NWSKVPAIFE SRKLSDDYVQ DATA SEQUENCE GGGFFTGAFV GINCIDITGN NKPADFDYFC YKEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 L N 3.884 125.123 121.223 0.027 0.000 2.417 3 L HA 0.490 4.830 4.340 0.001 0.000 0.268 3 L C 0.324 177.228 176.870 0.057 0.000 1.158 3 L CA -0.455 54.413 54.840 0.047 0.000 0.819 3 L CB 0.409 42.499 42.059 0.051 0.000 1.112 3 L HN 0.601 nan 8.230 nan 0.000 0.458 4 I N 2.862 123.479 120.570 0.079 0.000 2.664 4 I HA -0.057 4.113 4.170 0.001 0.000 0.284 4 I C 0.254 176.426 176.117 0.093 0.000 1.154 4 I CA 0.535 61.895 61.300 0.100 0.000 1.402 4 I CB -0.103 37.976 38.000 0.132 0.000 1.395 4 I HN 0.473 nan 8.210 nan 0.000 0.545 5 K N 6.028 126.481 120.400 0.088 0.000 2.300 5 K HA 0.273 4.594 4.320 0.001 0.000 0.264 5 K C -0.511 176.129 176.600 0.066 0.000 1.083 5 K CA -0.664 55.667 56.287 0.075 0.000 0.958 5 K CB 0.468 33.010 32.500 0.069 0.000 1.318 5 K HN 0.462 nan 8.250 nan 0.000 0.448 6 N N 3.197 121.933 118.700 0.061 0.000 2.508 6 N HA 0.182 4.923 4.740 0.001 0.000 0.264 6 N C -2.470 173.064 175.510 0.040 0.000 1.216 6 N CA -1.514 51.556 53.050 0.033 0.000 0.943 6 N CB 0.557 39.069 38.487 0.040 0.000 1.113 6 N HN 0.231 nan 8.380 nan 0.000 0.447 7 P HA 0.174 nan 4.420 nan 0.000 0.275 7 P C 0.953 178.208 177.300 -0.075 0.000 1.227 7 P CA -0.289 62.779 63.100 -0.052 0.000 0.781 7 P CB 0.563 32.227 31.700 -0.060 0.000 0.906 8 I N 0.053 120.529 120.570 -0.155 0.000 2.500 8 I HA 0.033 4.203 4.170 0.001 0.000 0.252 8 I C 0.235 176.180 176.117 -0.285 0.000 1.142 8 I CA 1.053 62.242 61.300 -0.186 0.000 1.451 8 I CB -0.397 37.393 38.000 -0.349 0.000 1.093 8 I HN 0.074 nan 8.210 nan 0.000 0.430 9 L N 2.510 123.499 121.223 -0.391 0.000 2.298 9 L HA 0.544 4.885 4.340 0.001 0.000 0.284 9 L C -0.224 176.496 176.870 -0.249 0.000 1.013 9 L CA -0.402 54.183 54.840 -0.424 0.000 0.824 9 L CB 1.331 42.973 42.059 -0.695 0.000 1.221 9 L HN 0.112 nan 8.230 nan 0.000 0.418 10 R N 1.380 121.782 120.500 -0.163 0.000 2.674 10 R HA 0.765 5.105 4.340 0.001 0.000 0.266 10 R C 0.423 176.655 176.300 -0.113 0.000 1.016 10 R CA -0.020 56.017 56.100 -0.106 0.000 1.062 10 R CB 1.664 31.928 30.300 -0.059 0.000 1.142 10 R HN 0.817 nan 8.270 nan 0.000 0.517 11 G N 1.230 109.975 108.800 -0.092 0.000 2.806 11 G HA2 -0.328 3.632 3.960 0.001 0.000 0.236 11 G HA3 -0.328 3.632 3.960 0.001 0.000 0.236 11 G C -0.556 174.323 174.900 -0.034 0.000 1.387 11 G CA -0.146 44.904 45.100 -0.082 0.000 0.884 11 G HN 0.602 nan 8.290 nan 0.000 0.560 12 F N 2.190 122.023 119.950 -0.195 0.000 2.506 12 F HA 0.413 4.941 4.527 0.001 0.000 0.387 12 F C 0.533 176.292 175.800 -0.067 0.000 1.053 12 F CA -0.212 57.715 58.000 -0.122 0.000 1.083 12 F CB -0.211 38.693 39.000 -0.161 0.000 1.010 12 F HN 0.392 nan 8.300 nan 0.000 0.551 13 N N 7.147 125.757 118.700 -0.150 0.000 2.805 13 N HA 0.185 4.926 4.740 0.001 0.000 0.216 13 N C -3.061 172.382 175.510 -0.111 0.000 1.447 13 N CA -0.632 52.264 53.050 -0.257 0.000 0.785 13 N CB 1.539 39.880 38.487 -0.244 0.000 1.458 13 N HN 0.286 nan 8.380 nan 0.000 0.547 14 P HA 0.395 nan 4.420 nan 0.000 0.287 14 P C -0.634 176.655 177.300 -0.019 0.000 1.296 14 P CA 0.023 63.149 63.100 0.044 0.000 0.811 14 P CB 0.826 32.626 31.700 0.166 0.000 1.211 15 D N -2.521 117.842 120.400 -0.061 0.000 2.705 15 D HA -0.103 4.537 4.640 0.001 0.000 0.240 15 D C -2.039 174.276 176.300 0.025 0.000 1.137 15 D CA 0.409 54.301 54.000 -0.180 0.000 0.677 15 D CB -1.760 38.850 40.800 -0.316 0.000 1.049 15 D HN 0.338 nan 8.370 nan 0.000 0.427 16 P HA 0.062 nan 4.420 nan 0.000 0.266 16 P C -0.157 177.243 177.300 0.166 0.000 1.215 16 P CA 0.172 63.309 63.100 0.061 0.000 0.763 16 P CB 1.287 32.982 31.700 -0.010 0.000 0.806 17 S N 4.402 120.195 115.700 0.155 0.000 2.461 17 S HA 0.430 4.901 4.470 0.001 0.000 0.322 17 S C -0.263 174.449 174.600 0.186 0.000 1.063 17 S CA -0.903 57.404 58.200 0.179 0.000 1.120 17 S CB -0.389 62.930 63.200 0.199 0.000 0.968 17 S HN 0.428 nan 8.310 nan 0.000 0.467 18 I N 5.101 125.788 120.570 0.195 0.000 2.428 18 I HA 0.666 4.836 4.170 0.001 0.000 0.296 18 I C -0.645 175.671 176.117 0.332 0.000 0.985 18 I CA -0.442 61.017 61.300 0.264 0.000 1.260 18 I CB 1.058 39.203 38.000 0.241 0.000 1.389 18 I HN 0.801 nan 8.210 nan 0.000 0.484 19 C N 7.962 127.519 119.300 0.429 0.000 2.701 19 C HA 0.533 4.993 4.460 0.001 0.000 0.336 19 C C -0.663 174.611 174.990 0.474 0.000 1.123 19 C CA -0.700 58.592 59.018 0.457 0.000 1.326 19 C CB 1.383 29.420 27.740 0.494 0.000 1.833 19 C HN 0.985 nan 8.230 nan 0.000 0.473 20 R N 4.265 124.980 120.500 0.358 0.000 2.407 20 R HA 0.743 5.084 4.340 0.001 0.000 0.303 20 R C -0.637 175.689 176.300 0.043 0.000 0.981 20 R CA -0.050 56.114 56.100 0.108 0.000 0.905 20 R CB 1.341 31.713 30.300 0.121 0.000 1.099 20 R HN 0.985 nan 8.270 nan 0.000 0.459 21 A N 4.518 127.246 122.820 -0.153 0.000 2.483 21 A HA 0.330 4.650 4.320 0.001 0.000 0.308 21 A C -0.233 177.131 177.584 -0.367 0.000 1.291 21 A CA -0.320 51.424 52.037 -0.488 0.000 0.774 21 A CB 0.536 19.029 19.000 -0.845 0.000 1.134 21 A HN 1.064 nan 8.150 nan 0.000 0.471 22 D N 1.380 121.638 120.400 -0.236 0.000 4.230 22 D HA -0.261 4.380 4.640 0.001 0.000 0.138 22 D C 1.117 177.217 176.300 -0.333 0.000 0.772 22 D CA 3.582 57.459 54.000 -0.205 0.000 1.136 22 D CB -0.937 39.761 40.800 -0.170 0.000 0.547 22 D HN 1.023 nan 8.370 nan 0.000 0.537 23 T N -1.658 112.665 114.554 -0.385 0.000 3.215 23 T HA 0.380 4.730 4.350 0.001 0.000 0.271 23 T C -0.255 174.197 174.700 -0.413 0.000 1.012 23 T CA -0.181 61.607 62.100 -0.521 0.000 0.899 23 T CB 0.120 68.618 68.868 -0.616 0.000 1.089 23 T HN 0.233 nan 8.240 nan 0.000 0.552 24 D N 1.121 121.240 120.400 -0.468 0.000 2.185 24 D HA 0.398 5.038 4.640 0.001 0.000 0.247 24 D C -1.145 174.712 176.300 -0.738 0.000 1.027 24 D CA -0.295 53.478 54.000 -0.378 0.000 0.861 24 D CB 1.549 42.298 40.800 -0.084 0.000 1.202 24 D HN 0.296 nan 8.370 nan 0.000 0.453 25 Y N 0.819 120.907 120.300 -0.354 0.000 2.409 25 Y HA 0.395 4.946 4.550 0.001 0.000 0.343 25 Y C -0.534 175.208 175.900 -0.264 0.000 0.973 25 Y CA -0.834 57.166 58.100 -0.168 0.000 1.064 25 Y CB 1.388 39.791 38.460 -0.095 0.000 1.207 25 Y HN 0.238 nan 8.280 nan 0.000 0.452 26 Y N 2.604 123.172 120.300 0.446 0.000 2.499 26 Y HA 0.711 5.262 4.550 0.001 0.000 0.347 26 Y C -0.576 175.573 175.900 0.414 0.000 0.987 26 Y CA -1.203 57.152 58.100 0.425 0.000 1.044 26 Y CB 1.956 40.564 38.460 0.247 0.000 1.245 26 Y HN 0.351 nan 8.280 nan 0.000 0.461 27 I N 2.251 123.109 120.570 0.480 0.000 2.466 27 I HA 0.616 4.786 4.170 0.001 0.000 0.289 27 I C -0.701 175.517 176.117 0.169 0.000 1.026 27 I CA -0.953 60.475 61.300 0.213 0.000 1.078 27 I CB 1.772 39.712 38.000 -0.099 0.000 1.249 27 I HN 0.723 nan 8.210 nan 0.000 0.429 28 A N 4.500 127.397 122.820 0.127 0.000 2.290 28 A HA 0.809 5.129 4.320 0.001 0.000 0.310 28 A C 0.023 177.617 177.584 0.018 0.000 1.202 28 A CA -0.321 51.747 52.037 0.051 0.000 0.837 28 A CB 0.647 19.680 19.000 0.053 0.000 1.139 28 A HN 0.716 nan 8.150 nan 0.000 0.509 29 T N -0.411 114.122 114.554 -0.034 0.000 2.924 29 T HA 0.705 5.055 4.350 0.001 0.000 0.291 29 T C 0.138 174.779 174.700 -0.099 0.000 1.045 29 T CA -0.224 61.835 62.100 -0.068 0.000 1.015 29 T CB 1.216 70.013 68.868 -0.118 0.000 1.103 29 T HN 1.000 nan 8.240 nan 0.000 0.496 30 S N 0.444 116.091 115.700 -0.089 0.000 2.601 30 S HA 0.466 4.936 4.470 0.001 0.000 0.271 30 S C 1.012 175.584 174.600 -0.046 0.000 1.305 30 S CA -0.115 58.003 58.200 -0.137 0.000 1.022 30 S CB 0.781 63.816 63.200 -0.276 0.000 0.940 30 S HN 1.091 nan 8.310 nan 0.000 0.525 31 T N -2.373 112.187 114.554 0.010 0.000 3.016 31 T HA 0.334 4.685 4.350 0.001 0.000 0.271 31 T C 0.491 175.611 174.700 0.701 0.000 0.968 31 T CA -0.247 62.072 62.100 0.366 0.000 0.891 31 T CB -0.837 68.137 68.868 0.176 0.000 1.149 31 T HN 0.543 nan 8.240 nan 0.000 0.524 32 F N 2.732 122.918 119.950 0.393 0.000 2.756 32 F HA -0.347 4.181 4.527 0.001 0.000 0.240 32 F C 1.868 177.812 175.800 0.240 0.000 1.487 32 F CA 1.908 60.115 58.000 0.346 0.000 1.859 32 F CB -1.176 38.013 39.000 0.314 0.000 1.319 32 F HN 0.318 nan 8.300 nan 0.000 0.230 33 E N 0.611 121.000 120.200 0.315 0.000 2.482 33 E HA -0.061 4.290 4.350 0.001 0.000 0.196 33 E C -0.033 176.491 176.600 -0.128 0.000 1.047 33 E CA 0.654 57.055 56.400 0.001 0.000 0.869 33 E CB -0.401 29.183 29.700 -0.193 0.000 0.836 33 E HN 0.505 nan 8.360 nan 0.000 0.520 34 W N 1.174 122.556 121.300 0.137 0.000 2.287 34 W HA 0.352 5.013 4.660 0.001 0.000 0.313 34 W C -0.227 176.333 176.519 0.067 0.000 1.267 34 W CA -0.675 56.703 57.345 0.055 0.000 1.201 34 W CB 0.335 29.847 29.460 0.087 0.000 1.196 34 W HN -0.105 nan 8.180 nan 0.000 0.536 35 F N 6.562 126.566 119.950 0.090 0.000 2.495 35 F HA 0.550 5.078 4.527 0.001 0.000 0.327 35 F C -1.944 173.811 175.800 -0.075 0.000 1.103 35 F CA -3.145 54.842 58.000 -0.021 0.000 0.949 35 F CB 1.350 40.306 39.000 -0.073 0.000 1.142 35 F HN 0.078 nan 8.300 nan 0.000 0.457 36 P HA 0.271 nan 4.420 nan 0.000 0.276 36 P C -0.566 176.368 177.300 -0.609 0.000 1.244 36 P CA -0.257 62.156 63.100 -1.145 0.000 0.801 36 P CB 1.098 32.314 31.700 -0.806 0.000 1.006 37 G N 0.162 108.580 108.800 -0.636 0.000 2.448 37 G HA2 0.456 4.417 3.960 0.001 0.000 0.285 37 G HA3 0.456 4.417 3.960 0.001 0.000 0.285 37 G C -0.579 174.163 174.900 -0.263 0.000 1.176 37 G CA -0.649 44.259 45.100 -0.320 0.000 0.852 37 G HN 0.438 nan 8.290 nan 0.000 0.530 38 V N 0.679 120.490 119.914 -0.170 0.000 3.559 38 V HA -0.188 3.932 4.120 0.001 0.000 0.476 38 V C 0.252 176.229 176.094 -0.194 0.000 0.682 38 V CA 0.263 62.449 62.300 -0.190 0.000 1.988 38 V CB -1.419 30.225 31.823 -0.298 0.000 2.423 38 V HN 0.954 nan 8.190 nan 0.000 0.500 39 Q N 4.377 124.073 119.800 -0.174 0.000 2.314 39 Q HA 0.601 4.942 4.340 0.001 0.000 0.258 39 Q C -0.114 175.698 176.000 -0.313 0.000 0.954 39 Q CA -0.066 55.516 55.803 -0.370 0.000 0.890 39 Q CB 1.926 30.530 28.738 -0.223 0.000 1.210 39 Q HN 0.741 nan 8.270 nan 0.000 0.410 40 I N 2.683 122.985 120.570 -0.446 0.000 2.418 40 I HA 0.253 4.423 4.170 0.001 0.000 0.287 40 I C -0.684 175.282 176.117 -0.252 0.000 1.008 40 I CA -0.672 60.502 61.300 -0.211 0.000 1.104 40 I CB 1.243 39.138 38.000 -0.174 0.000 1.264 40 I HN 0.567 nan 8.210 nan 0.000 0.438 41 H N 3.927 123.009 119.070 0.020 0.000 2.533 41 H HA 0.485 5.042 4.556 0.001 0.000 0.343 41 H C -0.679 174.844 175.328 0.326 0.000 1.160 41 H CA -0.404 55.712 56.048 0.114 0.000 1.218 41 H CB 1.500 31.362 29.762 0.167 0.000 1.566 41 H HN 0.484 nan 8.280 nan 0.000 0.522 42 H N 0.713 119.862 119.070 0.132 0.000 2.690 42 H HA 0.599 5.156 4.556 0.001 0.000 0.368 42 H C -1.254 173.912 175.328 -0.270 0.000 1.150 42 H CA -0.567 55.382 56.048 -0.164 0.000 1.174 42 H CB 2.014 31.506 29.762 -0.449 0.000 1.684 42 H HN 0.564 nan 8.280 nan 0.000 0.538 43 S N 2.500 117.469 115.700 -1.217 0.000 2.537 43 S HA 0.275 4.746 4.470 0.001 0.000 0.270 43 S C 0.057 174.212 174.600 -0.742 0.000 1.142 43 S CA -0.755 56.779 58.200 -1.110 0.000 0.870 43 S CB 1.734 63.666 63.200 -2.112 0.000 1.112 43 S HN 0.737 nan 8.310 nan 0.000 0.466 44 K N 1.354 121.580 120.400 -0.290 0.000 2.276 44 K HA 0.109 4.430 4.320 0.001 0.000 0.198 44 K C 0.347 176.894 176.600 -0.090 0.000 1.052 44 K CA 1.051 57.289 56.287 -0.083 0.000 0.984 44 K CB 0.007 32.494 32.500 -0.021 0.000 0.836 44 K HN 0.799 nan 8.250 nan 0.000 0.490 45 D N -0.540 119.701 120.400 -0.265 0.000 2.469 45 D HA 0.075 4.715 4.640 0.001 0.000 0.213 45 D C 0.898 176.988 176.300 -0.349 0.000 1.135 45 D CA -0.176 53.666 54.000 -0.262 0.000 0.834 45 D CB 0.003 40.673 40.800 -0.217 0.000 1.009 45 D HN 0.033 nan 8.370 nan 0.000 0.507 46 L N -0.868 120.073 121.223 -0.470 0.000 5.081 46 L HA -0.278 4.063 4.340 0.001 0.000 0.423 46 L C 0.988 177.902 176.870 0.072 0.000 1.019 46 L CA 0.637 55.335 54.840 -0.237 0.000 1.223 46 L CB -1.628 40.223 42.059 -0.347 0.000 1.940 46 L HN 0.106 nan 8.230 nan 0.000 0.675 47 V N -1.630 118.229 119.914 -0.092 0.000 2.788 47 V HA 0.172 4.292 4.120 0.001 0.000 0.241 47 V C 1.003 177.160 176.094 0.106 0.000 1.083 47 V CA 1.198 63.525 62.300 0.046 0.000 1.103 47 V CB 0.194 31.996 31.823 -0.036 0.000 0.800 47 V HN 0.329 nan 8.190 nan 0.000 0.476 48 N N -0.401 118.242 118.700 -0.095 0.000 2.372 48 N HA 0.347 5.088 4.740 0.001 0.000 0.285 48 N C -1.714 173.791 175.510 -0.009 0.000 1.008 48 N CA -0.250 52.825 53.050 0.041 0.000 0.880 48 N CB 1.854 40.275 38.487 -0.110 0.000 1.239 48 N HN 0.234 nan 8.380 nan 0.000 0.484 49 W N 0.560 122.060 121.300 0.333 0.000 2.844 49 W HA 0.383 5.043 4.660 0.001 0.000 0.340 49 W C 0.206 176.881 176.519 0.259 0.000 1.093 49 W CA -0.524 56.968 57.345 0.245 0.000 1.212 49 W CB 1.031 30.550 29.460 0.098 0.000 1.422 49 W HN 0.524 nan 8.180 nan 0.000 0.515 50 H N -0.162 118.928 119.070 0.033 0.000 2.930 50 H HA 0.676 5.232 4.556 0.001 0.000 0.371 50 H C -1.542 173.775 175.328 -0.018 0.000 1.169 50 H CA -1.546 54.483 56.048 -0.032 0.000 1.157 50 H CB 1.670 31.233 29.762 -0.332 0.000 1.789 50 H HN 0.380 nan 8.280 nan 0.000 0.547 51 L N 3.653 124.814 121.223 -0.104 0.000 2.361 51 L HA 0.156 4.497 4.340 0.001 0.000 0.278 51 L C 0.478 177.084 176.870 -0.440 0.000 1.113 51 L CA 0.157 54.706 54.840 -0.485 0.000 0.849 51 L CB 1.003 42.819 42.059 -0.405 0.000 1.155 51 L HN 0.807 nan 8.230 nan 0.000 0.452 52 V N 1.990 121.609 119.914 -0.491 0.000 3.497 52 V HA 0.820 4.941 4.120 0.001 0.000 0.272 52 V C 0.395 176.312 176.094 -0.294 0.000 1.474 52 V CA 0.478 62.541 62.300 -0.395 0.000 1.025 52 V CB -0.305 31.245 31.823 -0.455 0.000 0.820 52 V HN 0.928 nan 8.190 nan 0.000 0.437 53 A N -0.272 122.319 122.820 -0.382 0.000 2.612 53 A HA 0.860 5.180 4.320 0.001 0.000 0.293 53 A C -1.626 175.611 177.584 -0.578 0.000 1.075 53 A CA -0.509 51.342 52.037 -0.310 0.000 0.680 53 A CB 1.135 20.019 19.000 -0.193 0.000 1.279 53 A HN 0.574 nan 8.150 nan 0.000 0.411 54 H N 0.920 119.862 119.070 -0.213 0.000 2.974 54 H HA 0.360 4.916 4.556 0.001 0.000 0.285 54 H C -2.399 172.716 175.328 -0.355 0.000 1.227 54 H CA -1.173 54.700 56.048 -0.293 0.000 1.569 54 H CB 1.419 31.011 29.762 -0.283 0.000 1.648 54 H HN 0.377 nan 8.280 nan 0.000 0.521 55 P HA -0.164 nan 4.420 nan 0.000 0.216 55 P C 0.045 177.017 177.300 -0.547 0.000 1.150 55 P CA 1.206 63.864 63.100 -0.736 0.000 0.843 55 P CB 0.426 31.171 31.700 -1.591 0.000 0.787 56 L N 0.560 121.449 121.223 -0.557 0.000 2.422 56 L HA 0.191 4.531 4.340 0.001 0.000 0.256 56 L C 0.598 177.142 176.870 -0.543 0.000 1.202 56 L CA -0.198 54.320 54.840 -0.537 0.000 1.119 56 L CB -0.521 41.148 42.059 -0.651 0.000 1.383 56 L HN 0.073 nan 8.230 nan 0.000 0.411 57 N N 1.764 120.269 118.700 -0.325 0.000 2.238 57 N HA 0.080 4.821 4.740 0.001 0.000 0.235 57 N C 0.004 175.588 175.510 0.124 0.000 1.209 57 N CA -0.582 52.311 53.050 -0.262 0.000 0.879 57 N CB 0.559 38.958 38.487 -0.148 0.000 1.136 57 N HN 0.518 nan 8.380 nan 0.000 0.517 58 R N -2.524 118.070 120.500 0.158 0.000 2.740 58 R HA 0.486 4.826 4.340 0.001 0.000 0.273 58 R C -0.439 175.966 176.300 0.175 0.000 0.998 58 R CA -0.675 55.544 56.100 0.199 0.000 0.900 58 R CB 0.323 30.677 30.300 0.090 0.000 1.223 58 R HN -0.239 nan 8.270 nan 0.000 0.466 59 T N 0.592 115.207 114.554 0.101 0.000 2.803 59 T HA -0.200 4.150 4.350 0.001 0.000 0.269 59 T C 1.706 176.419 174.700 0.021 0.000 1.052 59 T CA 2.359 64.483 62.100 0.039 0.000 1.136 59 T CB -0.257 68.598 68.868 -0.022 0.000 0.864 59 T HN 0.751 nan 8.240 nan 0.000 0.467 60 S N 0.984 116.694 115.700 0.018 0.000 2.447 60 S HA 0.085 4.556 4.470 0.001 0.000 0.233 60 S C 1.964 176.555 174.600 -0.015 0.000 1.006 60 S CA 0.575 58.774 58.200 -0.001 0.000 0.957 60 S CB -0.501 62.705 63.200 0.010 0.000 0.773 60 S HN 0.418 nan 8.310 nan 0.000 0.507 61 L N -0.453 120.770 121.223 0.000 0.000 2.202 61 L HA 0.398 4.739 4.340 0.001 0.000 0.205 61 L C 0.201 177.050 176.870 -0.036 0.000 1.083 61 L CA 0.401 55.230 54.840 -0.018 0.000 0.790 61 L CB 0.172 42.183 42.059 -0.080 0.000 0.942 61 L HN 0.312 nan 8.230 nan 0.000 0.452 62 L N -0.123 121.105 121.223 0.009 0.000 2.611 62 L HA 0.427 4.767 4.340 0.001 0.000 0.263 62 L C -1.273 175.669 176.870 0.121 0.000 0.969 62 L CA -0.253 54.624 54.840 0.061 0.000 0.894 62 L CB 1.169 43.241 42.059 0.023 0.000 1.229 62 L HN -0.157 nan 8.230 nan 0.000 0.416 66 G N 1.902 110.253 108.800 -0.748 0.000 2.184 66 G HA2 -0.299 3.662 3.960 0.001 0.000 0.264 66 G HA3 -0.299 3.662 3.960 0.001 0.000 0.264 66 G C -0.118 174.528 174.900 -0.424 0.000 0.975 66 G CA 0.493 44.982 45.100 -1.017 0.000 0.642 66 G HN 0.586 nan 8.290 nan 0.000 0.536 67 N N 2.302 120.850 118.700 -0.253 0.000 2.353 67 N HA 0.345 5.086 4.740 0.001 0.000 0.248 67 N C -1.711 173.744 175.510 -0.092 0.000 1.240 67 N CA -0.422 52.561 53.050 -0.112 0.000 0.862 67 N CB 0.620 39.080 38.487 -0.044 0.000 1.086 67 N HN 0.278 nan 8.380 nan 0.000 0.453 68 P HA 0.010 nan 4.420 nan 0.000 0.270 68 P C -0.577 176.752 177.300 0.047 0.000 1.223 68 P CA -0.220 62.889 63.100 0.014 0.000 0.785 68 P CB 0.485 32.212 31.700 0.046 0.000 0.923 69 N N 0.817 119.544 118.700 0.045 0.000 2.357 69 N HA -0.063 4.678 4.740 0.001 0.000 0.257 69 N C 0.708 176.282 175.510 0.106 0.000 1.250 69 N CA 0.755 53.838 53.050 0.056 0.000 0.862 69 N CB -0.588 37.935 38.487 0.060 0.000 1.066 69 N HN 0.357 nan 8.380 nan 0.000 0.468 70 S N -1.282 114.499 115.700 0.135 0.000 3.358 70 S HA -0.163 4.307 4.470 0.001 0.000 0.309 70 S C 0.966 175.973 174.600 0.678 0.000 1.247 70 S CA 1.049 59.392 58.200 0.238 0.000 0.961 70 S CB -1.290 61.844 63.200 -0.110 0.000 1.074 70 S HN 0.903 nan 8.310 nan 0.000 0.625 71 G N 0.070 109.173 108.800 0.504 0.000 2.531 71 G HA2 0.651 4.612 3.960 0.001 0.000 0.253 71 G HA3 0.651 4.612 3.960 0.001 0.000 0.253 71 G C 0.937 176.131 174.900 0.490 0.000 1.439 71 G CA 0.279 45.668 45.100 0.483 0.000 1.056 71 G HN 1.506 nan 8.290 nan 0.000 0.555 72 G N -0.821 108.125 108.800 0.243 0.000 2.550 72 G HA2 -0.229 3.732 3.960 0.001 0.000 0.277 72 G HA3 -0.229 3.732 3.960 0.001 0.000 0.277 72 G C 0.175 175.204 174.900 0.216 0.000 1.190 72 G CA 0.112 45.334 45.100 0.205 0.000 0.971 72 G HN 0.856 nan 8.290 nan 0.000 0.559 73 I N 1.373 122.018 120.570 0.125 0.000 2.471 73 I HA 0.237 4.408 4.170 0.001 0.000 0.294 73 I C 0.584 176.512 176.117 -0.314 0.000 1.123 73 I CA -0.300 61.000 61.300 -0.001 0.000 1.336 73 I CB -0.793 37.181 38.000 -0.044 0.000 1.430 73 I HN 0.398 nan 8.210 nan 0.000 0.533 74 W N 4.423 125.455 121.300 -0.448 0.000 1.940 74 W HA 0.494 5.154 4.660 0.001 0.000 0.516 74 W C 0.713 177.040 176.519 -0.320 0.000 2.058 74 W CA -0.645 56.364 57.345 -0.560 0.000 2.332 74 W CB -0.094 29.240 29.460 -0.210 0.000 1.870 74 W HN 0.493 nan 8.180 nan 0.000 0.766 75 A N 3.951 126.811 122.820 0.067 0.000 2.580 75 A HA 0.196 4.516 4.320 0.001 0.000 0.244 75 A C -1.998 175.687 177.584 0.168 0.000 1.045 75 A CA -0.376 51.697 52.037 0.060 0.000 0.761 75 A CB -1.272 17.786 19.000 0.096 0.000 0.962 75 A HN 0.210 nan 8.150 nan 0.000 0.512 76 P HA 0.524 nan 4.420 nan 0.000 0.286 76 P C -1.263 176.175 177.300 0.230 0.000 1.292 76 P CA -0.450 62.751 63.100 0.168 0.000 0.842 76 P CB 1.466 33.212 31.700 0.076 0.000 1.207 77 D N -0.179 120.365 120.400 0.241 0.000 2.575 77 D HA 0.422 5.062 4.640 0.001 0.000 0.250 77 D C -1.647 174.820 176.300 0.278 0.000 1.279 77 D CA -0.428 53.739 54.000 0.278 0.000 0.925 77 D CB 0.571 41.555 40.800 0.306 0.000 1.261 77 D HN 0.057 nan 8.370 nan 0.000 0.567 78 L N 3.817 125.210 121.223 0.283 0.000 2.313 78 L HA 0.754 5.095 4.340 0.001 0.000 0.283 78 L C -0.800 176.332 176.870 0.436 0.000 1.013 78 L CA -0.094 54.962 54.840 0.360 0.000 0.816 78 L CB 1.336 43.580 42.059 0.308 0.000 1.236 78 L HN 0.521 nan 8.230 nan 0.000 0.419 79 S N 3.540 119.573 115.700 0.556 0.000 2.667 79 S HA 0.685 5.155 4.470 0.001 0.000 0.292 79 S C -1.330 173.664 174.600 0.657 0.000 1.126 79 S CA -0.675 57.863 58.200 0.564 0.000 0.881 79 S CB 1.588 65.110 63.200 0.535 0.000 1.132 79 S HN 0.547 nan 8.310 nan 0.000 0.492 80 Y N 0.572 121.054 120.300 0.303 0.000 2.331 80 Y HA 0.687 5.238 4.550 0.001 0.000 0.326 80 Y C -1.079 174.844 175.900 0.038 0.000 1.020 80 Y CA -0.277 57.860 58.100 0.063 0.000 1.136 80 Y CB 1.335 39.702 38.460 -0.155 0.000 1.157 80 Y HN 1.114 nan 8.280 nan 0.000 0.444 81 H N 3.611 122.380 119.070 -0.502 0.000 3.079 81 H HA 0.293 4.850 4.556 0.001 0.000 0.356 81 H C -0.904 174.258 175.328 -0.277 0.000 1.221 81 H CA -0.402 55.319 56.048 -0.546 0.000 1.185 81 H CB 1.333 30.432 29.762 -1.106 0.000 1.882 81 H HN 0.681 nan 8.280 nan 0.000 0.543 82 D N 3.051 123.208 120.400 -0.405 0.000 2.751 82 D HA -0.180 4.461 4.640 0.001 0.000 0.233 82 D C 0.983 177.129 176.300 -0.257 0.000 1.149 82 D CA 1.711 55.600 54.000 -0.186 0.000 0.682 82 D CB -1.455 39.411 40.800 0.110 0.000 1.068 82 D HN 1.150 nan 8.370 nan 0.000 0.429 83 G N 0.067 108.561 108.800 -0.509 0.000 2.153 83 G HA2 -0.353 3.608 3.960 0.001 0.000 0.252 83 G HA3 -0.353 3.608 3.960 0.001 0.000 0.252 83 G C 0.226 174.887 174.900 -0.399 0.000 0.994 83 G CA 1.264 46.117 45.100 -0.412 0.000 0.698 83 G HN 0.852 nan 8.290 nan 0.000 0.521 84 K N -1.490 118.551 120.400 -0.598 0.000 2.533 84 K HA 0.780 5.100 4.320 0.001 0.000 0.272 84 K C -0.892 175.429 176.600 -0.465 0.000 0.985 84 K CA -1.418 54.606 56.287 -0.439 0.000 0.876 84 K CB 1.160 33.391 32.500 -0.449 0.000 1.452 84 K HN -0.026 nan 8.250 nan 0.000 0.439 85 F N 0.659 120.533 119.950 -0.125 0.000 2.385 85 F HA 0.438 4.966 4.527 0.001 0.000 0.336 85 F C -0.634 175.150 175.800 -0.026 0.000 1.100 85 F CA -0.006 58.053 58.000 0.098 0.000 1.116 85 F CB 0.896 39.927 39.000 0.052 0.000 1.166 85 F HN 0.375 nan 8.300 nan 0.000 0.511 86 W N 4.761 126.345 121.300 0.472 0.000 2.600 86 W HA 0.615 5.275 4.660 0.001 0.000 0.325 86 W C -1.415 175.392 176.519 0.481 0.000 1.034 86 W CA -0.808 56.804 57.345 0.446 0.000 1.226 86 W CB 1.366 31.044 29.460 0.363 0.000 1.379 86 W HN 0.144 nan 8.180 nan 0.000 0.466 87 L N 5.731 127.339 121.223 0.642 0.000 2.316 87 L HA 0.574 4.915 4.340 0.001 0.000 0.280 87 L C -1.001 176.088 176.870 0.365 0.000 1.006 87 L CA -0.810 54.260 54.840 0.383 0.000 0.836 87 L CB 0.355 42.421 42.059 0.012 0.000 1.221 87 L HN 0.213 nan 8.230 nan 0.000 0.418 88 I N 6.357 127.108 120.570 0.302 0.000 2.342 88 I HA 0.310 4.481 4.170 0.001 0.000 0.291 88 I C -0.270 176.017 176.117 0.283 0.000 1.010 88 I CA -0.297 61.138 61.300 0.224 0.000 1.308 88 I CB 0.448 38.542 38.000 0.157 0.000 1.400 88 I HN 0.671 nan 8.210 nan 0.000 0.488 89 Y N 2.708 123.082 120.300 0.124 0.000 2.609 89 Y HA 0.786 5.337 4.550 0.001 0.000 0.342 89 Y C -0.698 175.298 175.900 0.160 0.000 1.058 89 Y CA -1.204 56.965 58.100 0.115 0.000 1.055 89 Y CB 1.355 39.850 38.460 0.057 0.000 1.292 89 Y HN 0.380 nan 8.280 nan 0.000 0.476 90 T N 2.105 116.820 114.554 0.269 0.000 2.841 90 T HA 0.241 4.592 4.350 0.001 0.000 0.285 90 T C -1.825 172.989 174.700 0.190 0.000 0.991 90 T CA -0.548 61.636 62.100 0.141 0.000 0.966 90 T CB 1.145 70.077 68.868 0.106 0.000 0.962 90 T HN 0.669 nan 8.240 nan 0.000 0.438 91 D N 3.233 123.753 120.400 0.200 0.000 2.443 91 D HA 0.333 4.973 4.640 0.001 0.000 0.221 91 D C -0.388 175.913 176.300 0.002 0.000 1.097 91 D CA -0.436 53.678 54.000 0.190 0.000 0.865 91 D CB 0.717 41.732 40.800 0.358 0.000 1.034 91 D HN 0.168 nan 8.370 nan 0.000 0.511 92 V N 5.640 125.463 119.914 -0.153 0.000 2.461 92 V HA 0.182 4.303 4.120 0.001 0.000 0.275 92 V C 1.291 177.295 176.094 -0.151 0.000 1.047 92 V CA -0.265 61.825 62.300 -0.350 0.000 0.955 92 V CB 1.484 32.776 31.823 -0.886 0.000 0.988 92 V HN 0.414 nan 8.190 nan 0.000 0.471 93 K N 3.086 123.393 120.400 -0.156 0.000 2.367 93 K HA 0.301 4.621 4.320 0.001 0.000 0.195 93 K C -0.205 176.351 176.600 -0.074 0.000 1.060 93 K CA 0.439 56.683 56.287 -0.070 0.000 1.022 93 K CB 1.205 33.684 32.500 -0.034 0.000 0.894 93 K HN 0.442 nan 8.250 nan 0.000 0.540 94 V N 2.112 121.950 119.914 -0.126 0.000 2.482 94 V HA 0.140 4.261 4.120 0.001 0.000 0.295 94 V C 0.469 176.517 176.094 -0.077 0.000 1.026 94 V CA -0.477 61.776 62.300 -0.079 0.000 0.856 94 V CB 1.742 33.511 31.823 -0.091 0.000 1.001 94 V HN 0.251 nan 8.190 nan 0.000 0.424 95 T N -1.065 113.511 114.554 0.037 0.000 3.105 95 T HA 0.311 4.661 4.350 0.001 0.000 0.253 95 T C 0.008 174.814 174.700 0.176 0.000 1.047 95 T CA -0.030 62.160 62.100 0.151 0.000 0.944 95 T CB 0.116 69.137 68.868 0.254 0.000 1.016 95 T HN 0.542 nan 8.240 nan 0.000 0.544 96 D N -0.871 119.601 120.400 0.121 0.000 2.653 96 D HA 0.559 5.200 4.640 0.001 0.000 0.258 96 D C 0.053 176.445 176.300 0.152 0.000 1.252 96 D CA 0.936 55.034 54.000 0.163 0.000 0.777 96 D CB 1.572 42.453 40.800 0.136 0.000 1.339 96 D HN 0.466 nan 8.370 nan 0.000 0.422 100 K N 1.625 121.448 120.400 -0.962 0.000 3.206 100 K HA 0.167 4.487 4.320 0.001 0.000 0.180 100 K C -0.432 175.824 176.600 -0.574 0.000 1.088 100 K CA -0.056 55.737 56.287 -0.824 0.000 0.872 100 K CB -0.154 31.639 32.500 -1.178 0.000 0.976 100 K HN 0.139 nan 8.250 nan 0.000 0.564 101 D N 1.622 121.783 120.400 -0.398 0.000 2.581 101 D HA -0.079 4.561 4.640 0.001 0.000 0.238 101 D C 0.188 176.217 176.300 -0.453 0.000 1.145 101 D CA 0.913 54.675 54.000 -0.396 0.000 0.866 101 D CB 0.307 40.920 40.800 -0.311 0.000 1.151 101 D HN 0.540 nan 8.370 nan 0.000 0.500 102 C N 2.136 121.089 119.300 -0.579 0.000 3.321 102 C HA 0.571 5.032 4.460 0.001 0.000 0.329 102 C C -1.199 173.287 174.990 -0.841 0.000 1.394 102 C CA -0.915 57.761 59.018 -0.570 0.000 1.291 102 C CB 2.540 30.027 27.740 -0.422 0.000 1.606 102 C HN 0.681 nan 8.230 nan 0.000 0.463 103 H N 1.371 120.317 119.070 -0.206 0.000 2.877 103 H HA 0.513 5.070 4.556 0.001 0.000 0.347 103 H C -1.159 173.855 175.328 -0.522 0.000 1.042 103 H CA -0.292 55.543 56.048 -0.356 0.000 1.276 103 H CB 1.859 31.434 29.762 -0.311 0.000 1.681 103 H HN 0.676 nan 8.280 nan 0.000 0.521 104 N N 2.481 120.881 118.700 -0.500 0.000 2.443 104 N HA 0.294 5.034 4.740 0.001 0.000 0.295 104 N C -0.771 174.257 175.510 -0.804 0.000 1.076 104 N CA -0.236 52.521 53.050 -0.489 0.000 0.919 104 N CB 1.649 39.996 38.487 -0.233 0.000 1.176 104 N HN 0.434 nan 8.380 nan 0.000 0.487 105 Y N -0.040 120.016 120.300 -0.407 0.000 2.576 105 Y HA 0.546 5.097 4.550 0.001 0.000 0.346 105 Y C -0.436 175.248 175.900 -0.360 0.000 1.018 105 Y CA -1.166 56.643 58.100 -0.484 0.000 1.050 105 Y CB 1.575 39.484 38.460 -0.918 0.000 1.280 105 Y HN 0.276 nan 8.280 nan 0.000 0.474 106 L N 1.351 122.593 121.223 0.032 0.000 2.385 106 L HA 0.828 5.169 4.340 0.001 0.000 0.273 106 L C -0.562 176.469 176.870 0.267 0.000 0.990 106 L CA -0.075 54.845 54.840 0.134 0.000 0.821 106 L CB 1.875 43.955 42.059 0.035 0.000 1.279 106 L HN 0.722 nan 8.230 nan 0.000 0.412 107 T N 2.340 117.126 114.554 0.387 0.000 2.901 107 T HA 0.905 5.255 4.350 0.001 0.000 0.293 107 T C -0.714 174.276 174.700 0.483 0.000 1.084 107 T CA 0.321 62.670 62.100 0.417 0.000 1.008 107 T CB 1.422 70.569 68.868 0.464 0.000 1.170 107 T HN 0.986 nan 8.240 nan 0.000 0.509 108 T N -0.882 113.872 114.554 0.333 0.000 2.864 108 T HA 0.753 5.104 4.350 0.001 0.000 0.299 108 T C -0.916 173.534 174.700 -0.416 0.000 1.166 108 T CA -0.776 61.300 62.100 -0.040 0.000 1.007 108 T CB 1.270 69.884 68.868 -0.423 0.000 1.219 108 T HN 0.943 nan 8.240 nan 0.000 0.506 109 C N 0.369 119.181 119.300 -0.813 0.000 3.283 109 C HA 0.492 4.953 4.460 0.001 0.000 0.359 109 C C 0.948 175.632 174.990 -0.511 0.000 1.160 109 C CA -0.379 58.090 59.018 -0.916 0.000 1.232 109 C CB 1.171 27.748 27.740 -1.939 0.000 1.571 109 C HN 1.178 nan 8.230 nan 0.000 0.522 110 E N 1.006 121.011 120.200 -0.325 0.000 2.358 110 E HA 0.050 4.401 4.350 0.001 0.000 0.195 110 E C 0.503 177.140 176.600 0.062 0.000 1.010 110 E CA 0.863 57.193 56.400 -0.117 0.000 0.856 110 E CB 0.328 29.960 29.700 -0.114 0.000 0.795 110 E HN 0.739 nan 8.360 nan 0.000 0.504 111 S N -1.323 114.310 115.700 -0.111 0.000 2.549 111 S HA 0.203 4.673 4.470 0.001 0.000 0.280 111 S C 0.956 175.278 174.600 -0.462 0.000 1.109 111 S CA -0.488 57.629 58.200 -0.139 0.000 0.905 111 S CB 1.710 64.840 63.200 -0.117 0.000 1.081 111 S HN -0.018 nan 8.310 nan 0.000 0.477 112 V N -0.992 118.489 119.914 -0.723 0.000 2.469 112 V HA -0.105 4.016 4.120 0.001 0.000 0.251 112 V C 1.330 177.409 176.094 -0.024 0.000 1.064 112 V CA 2.090 64.122 62.300 -0.446 0.000 1.066 112 V CB -1.204 30.172 31.823 -0.745 0.000 0.667 112 V HN 0.963 nan 8.190 nan 0.000 0.461 113 D N 0.472 120.793 120.400 -0.131 0.000 2.342 113 D HA 0.265 4.906 4.640 0.001 0.000 0.221 113 D C 1.030 177.314 176.300 -0.026 0.000 1.101 113 D CA 0.573 54.544 54.000 -0.048 0.000 0.837 113 D CB -0.111 40.631 40.800 -0.097 0.000 0.938 113 D HN 0.562 nan 8.370 nan 0.000 0.508 114 G N -0.144 108.601 108.800 -0.092 0.000 2.509 114 G HA2 0.401 4.362 3.960 0.001 0.000 0.269 114 G HA3 0.401 4.362 3.960 0.001 0.000 0.269 114 G C -0.499 174.376 174.900 -0.042 0.000 1.416 114 G CA -0.639 44.390 45.100 -0.118 0.000 1.052 114 G HN 0.074 nan 8.290 nan 0.000 0.542 115 V N 0.621 120.490 119.914 -0.076 0.000 2.353 115 V HA 0.188 4.308 4.120 0.001 0.000 0.264 115 V C -0.607 175.475 176.094 -0.020 0.000 1.049 115 V CA -0.542 61.766 62.300 0.012 0.000 0.896 115 V CB 0.159 31.984 31.823 0.002 0.000 1.025 115 V HN 0.488 nan 8.190 nan 0.000 0.475 116 W N 3.256 124.523 121.300 -0.056 0.000 2.170 116 W HA 0.390 5.050 4.660 0.001 0.000 0.336 116 W C 1.142 177.645 176.519 -0.027 0.000 1.283 116 W CA -0.058 57.259 57.345 -0.047 0.000 1.224 116 W CB 0.655 30.080 29.460 -0.058 0.000 1.132 116 W HN 0.670 nan 8.180 nan 0.000 0.571 117 S N 1.490 117.289 115.700 0.165 0.000 2.579 117 S HA 0.071 4.542 4.470 0.001 0.000 0.275 117 S C -0.103 174.584 174.600 0.145 0.000 1.345 117 S CA -0.949 57.312 58.200 0.102 0.000 1.031 117 S CB 0.602 63.830 63.200 0.046 0.000 0.892 117 S HN 0.392 nan 8.310 nan 0.000 0.529 118 D N 3.490 123.949 120.400 0.099 0.000 2.525 118 D HA 0.167 4.808 4.640 0.001 0.000 0.235 118 D C -1.818 174.558 176.300 0.127 0.000 1.137 118 D CA -0.612 53.445 54.000 0.095 0.000 0.868 118 D CB 0.238 41.077 40.800 0.066 0.000 1.180 118 D HN 0.457 nan 8.370 nan 0.000 0.465 119 P HA 0.145 nan 4.420 nan 0.000 0.275 119 P C -0.339 177.064 177.300 0.172 0.000 1.228 119 P CA -0.452 62.754 63.100 0.177 0.000 0.786 119 P CB 0.924 32.693 31.700 0.114 0.000 0.927 120 I N 2.197 122.885 120.570 0.197 0.000 2.353 120 I HA 0.145 4.316 4.170 0.001 0.000 0.293 120 I C 0.931 177.165 176.117 0.196 0.000 0.992 120 I CA -0.170 61.245 61.300 0.192 0.000 1.268 120 I CB 0.546 38.677 38.000 0.220 0.000 1.387 120 I HN 0.215 nan 8.210 nan 0.000 0.478 121 T N 7.482 122.140 114.554 0.174 0.000 2.834 121 T HA 0.391 4.741 4.350 0.001 0.000 0.298 121 T C 1.124 175.833 174.700 0.015 0.000 0.966 121 T CA -0.015 62.138 62.100 0.088 0.000 1.141 121 T CB 0.871 69.787 68.868 0.080 0.000 0.905 121 T HN 0.336 nan 8.240 nan 0.000 0.535 122 L N 2.682 123.839 121.223 -0.110 0.000 2.615 122 L HA 0.485 4.826 4.340 0.001 0.000 0.206 122 L C 0.996 177.819 176.870 -0.080 0.000 1.581 122 L CA -0.842 53.959 54.840 -0.065 0.000 3.015 122 L CB -0.014 41.980 42.059 -0.107 0.000 2.814 122 L HN 0.591 nan 8.230 nan 0.000 0.914 123 N N -0.935 117.702 118.700 -0.105 0.000 3.201 123 N HA 0.396 5.137 4.740 0.001 0.000 0.344 123 N C -0.118 175.312 175.510 -0.133 0.000 1.465 123 N CA -0.013 52.989 53.050 -0.080 0.000 0.731 123 N CB 1.118 39.586 38.487 -0.031 0.000 1.677 123 N HN 0.359 nan 8.380 nan 0.000 0.631 124 G N -1.940 106.781 108.800 -0.133 0.000 4.162 124 G HA2 0.054 4.015 3.960 0.001 0.000 0.252 124 G HA3 0.054 4.015 3.960 0.001 0.000 0.252 124 G C 0.439 175.199 174.900 -0.233 0.000 1.064 124 G CA 0.352 45.320 45.100 -0.220 0.000 0.850 124 G HN 0.640 nan 8.290 nan 0.000 0.454 125 S N -0.358 115.227 115.700 -0.191 0.000 2.515 125 S HA 0.474 4.944 4.470 0.001 0.000 0.231 125 S C 1.126 175.526 174.600 -0.333 0.000 0.987 125 S CA 0.681 58.700 58.200 -0.302 0.000 0.936 125 S CB 0.429 63.480 63.200 -0.248 0.000 0.766 125 S HN 1.145 nan 8.310 nan 0.000 0.528 126 G N 0.198 108.847 108.800 -0.252 0.000 2.451 126 G HA2 0.482 4.442 3.960 0.001 0.000 0.292 126 G HA3 0.482 4.442 3.960 0.001 0.000 0.292 126 G C -0.717 174.020 174.900 -0.271 0.000 1.427 126 G CA -0.824 44.074 45.100 -0.336 0.000 0.792 126 G HN 0.263 nan 8.290 nan 0.000 0.498 127 F N -1.209 118.704 119.950 -0.060 0.000 2.272 127 F HA 0.725 5.253 4.527 0.001 0.000 0.316 127 F C 0.544 176.418 175.800 0.123 0.000 1.068 127 F CA -0.375 57.619 58.000 -0.010 0.000 1.114 127 F CB 0.115 39.100 39.000 -0.024 0.000 1.611 127 F HN 0.395 nan 8.300 nan 0.000 0.519 128 D N -0.441 120.250 120.400 0.485 0.000 2.699 128 D HA -0.119 4.521 4.640 0.001 0.000 0.239 128 D C -0.266 176.153 176.300 0.199 0.000 1.136 128 D CA 0.805 55.035 54.000 0.383 0.000 0.668 128 D CB -1.424 39.633 40.800 0.428 0.000 1.060 128 D HN 0.930 nan 8.370 nan 0.000 0.429 129 A N -0.091 122.828 122.820 0.165 0.000 2.371 129 A HA 0.639 4.960 4.320 0.001 0.000 0.257 129 A C 0.598 178.279 177.584 0.161 0.000 1.089 129 A CA 0.223 52.327 52.037 0.112 0.000 0.794 129 A CB 1.294 20.326 19.000 0.054 0.000 1.029 129 A HN 0.265 nan 8.150 nan 0.000 0.488 130 S N 0.456 116.243 115.700 0.145 0.000 2.546 130 S HA 0.516 4.986 4.470 0.001 0.000 0.272 130 S C -1.622 173.063 174.600 0.140 0.000 1.140 130 S CA -0.508 57.818 58.200 0.209 0.000 0.920 130 S CB 1.000 64.383 63.200 0.306 0.000 1.083 130 S HN 1.108 nan 8.310 nan 0.000 0.476 131 L N 5.534 126.820 121.223 0.104 0.000 2.280 131 L HA 0.720 5.061 4.340 0.001 0.000 0.287 131 L C -1.159 175.653 176.870 -0.096 0.000 1.023 131 L CA -0.425 54.379 54.840 -0.061 0.000 0.819 131 L CB 0.775 42.721 42.059 -0.188 0.000 1.212 131 L HN 0.657 nan 8.230 nan 0.000 0.420 132 F N 5.127 124.956 119.950 -0.201 0.000 2.427 132 F HA 0.492 5.019 4.527 0.001 0.000 0.346 132 F C -0.565 175.090 175.800 -0.242 0.000 1.120 132 F CA -0.363 57.562 58.000 -0.126 0.000 1.033 132 F CB 0.651 39.675 39.000 0.040 0.000 1.126 132 F HN 0.503 nan 8.300 nan 0.000 0.462 133 H N 4.961 123.569 119.070 -0.771 0.000 2.641 133 H HA 0.188 4.745 4.556 0.001 0.000 0.295 133 H C -0.614 174.091 175.328 -1.038 0.000 1.070 133 H CA -0.620 54.861 56.048 -0.945 0.000 1.257 133 H CB 1.079 30.057 29.762 -1.307 0.000 1.393 133 H HN 0.616 nan 8.280 nan 0.000 0.464 134 D N 1.037 120.985 120.400 -0.753 0.000 2.383 134 D HA -0.036 4.604 4.640 0.001 0.000 0.248 134 D C 1.164 177.472 176.300 0.014 0.000 1.170 134 D CA -0.428 53.395 54.000 -0.295 0.000 0.977 134 D CB 0.795 41.688 40.800 0.154 0.000 1.120 134 D HN 0.694 nan 8.370 nan 0.000 0.481 135 N N -0.105 118.704 118.700 0.182 0.000 2.449 135 N HA -0.089 4.652 4.740 0.001 0.000 0.191 135 N C -0.173 175.414 175.510 0.128 0.000 1.161 135 N CA -0.048 53.090 53.050 0.147 0.000 0.863 135 N CB 0.171 38.714 38.487 0.094 0.000 0.980 135 N HN 0.233 nan 8.380 nan 0.000 0.458 136 D N -1.379 119.103 120.400 0.137 0.000 2.469 136 D HA 0.160 4.800 4.640 0.001 0.000 0.215 136 D C 1.195 177.540 176.300 0.073 0.000 1.154 136 D CA 0.061 54.127 54.000 0.110 0.000 0.832 136 D CB 0.080 40.965 40.800 0.141 0.000 1.008 136 D HN 0.258 nan 8.370 nan 0.000 0.506 137 G N 0.436 109.271 108.800 0.059 0.000 2.195 137 G HA2 -0.294 3.666 3.960 0.001 0.000 0.246 137 G HA3 -0.294 3.666 3.960 0.001 0.000 0.246 137 G C 0.225 175.097 174.900 -0.047 0.000 0.984 137 G CA 0.092 45.207 45.100 0.025 0.000 0.633 137 G HN 0.438 nan 8.290 nan 0.000 0.525 138 K N 0.461 120.821 120.400 -0.066 0.000 2.126 138 K HA 0.612 4.932 4.320 0.001 0.000 0.257 138 K C 0.204 176.597 176.600 -0.345 0.000 1.007 138 K CA -0.031 56.131 56.287 -0.208 0.000 0.928 138 K CB 0.755 33.152 32.500 -0.172 0.000 1.013 138 K HN 0.206 nan 8.250 nan 0.000 0.473 139 K N 1.569 121.649 120.400 -0.532 0.000 2.426 139 K HA 0.417 4.737 4.320 0.001 0.000 0.251 139 K C -1.485 174.765 176.600 -0.584 0.000 0.941 139 K CA -0.817 55.182 56.287 -0.480 0.000 0.808 139 K CB 1.586 33.887 32.500 -0.331 0.000 1.265 139 K HN 0.362 nan 8.250 nan 0.000 0.432 140 Y N 0.702 120.968 120.300 -0.057 0.000 2.492 140 Y HA 0.407 4.957 4.550 0.001 0.000 0.346 140 Y C -0.879 175.051 175.900 0.051 0.000 0.997 140 Y CA -1.080 57.059 58.100 0.066 0.000 1.025 140 Y CB 1.487 40.041 38.460 0.158 0.000 1.263 140 Y HN 0.332 nan 8.280 nan 0.000 0.454 141 L N 4.532 125.878 121.223 0.204 0.000 2.275 141 L HA 0.773 5.114 4.340 0.001 0.000 0.288 141 L C -0.683 176.267 176.870 0.134 0.000 1.046 141 L CA -0.662 54.249 54.840 0.120 0.000 0.805 141 L CB 0.988 43.092 42.059 0.074 0.000 1.193 141 L HN 0.489 nan 8.230 nan 0.000 0.426 142 V N 3.490 123.468 119.914 0.106 0.000 2.628 142 V HA 0.779 4.899 4.120 0.001 0.000 0.306 142 V C -0.605 175.523 176.094 0.056 0.000 1.045 142 V CA -0.618 61.723 62.300 0.069 0.000 0.905 142 V CB 1.542 33.380 31.823 0.026 0.000 0.997 142 V HN 0.957 nan 8.190 nan 0.000 0.436 146 W N 7.488 128.493 121.300 -0.492 0.000 2.338 146 W HA 0.402 5.062 4.660 0.001 0.000 0.307 146 W C -1.007 175.313 176.519 -0.332 0.000 1.167 146 W CA -0.029 57.074 57.345 -0.402 0.000 1.208 146 W CB 1.439 30.675 29.460 -0.374 0.000 1.228 146 W HN 0.716 nan 8.180 nan 0.000 0.499 147 D N 5.326 125.355 120.400 -0.617 0.000 2.392 147 D HA -0.005 4.635 4.640 0.001 0.000 0.228 147 D C 1.272 177.166 176.300 -0.677 0.000 1.074 147 D CA -0.112 53.609 54.000 -0.465 0.000 0.838 147 D CB 1.385 42.039 40.800 -0.243 0.000 1.067 147 D HN 0.462 nan 8.370 nan 0.000 0.511 148 Q N 3.893 123.471 119.800 -0.369 0.000 2.378 148 Q HA -0.028 4.312 4.340 0.001 0.000 0.205 148 Q C -0.089 175.627 176.000 -0.474 0.000 0.954 148 Q CA 0.328 55.899 55.803 -0.387 0.000 0.901 148 Q CB -0.020 28.301 28.738 -0.695 0.000 0.981 148 Q HN 0.404 nan 8.270 nan 0.000 0.483 149 R N 2.000 122.230 120.500 -0.450 0.000 2.502 149 R HA 0.003 4.344 4.340 0.001 0.000 0.292 149 R C 1.381 177.270 176.300 -0.685 0.000 0.998 149 R CA 0.794 56.534 56.100 -0.601 0.000 1.056 149 R CB 0.349 30.269 30.300 -0.634 0.000 0.939 149 R HN 0.341 nan 8.270 nan 0.000 0.411 150 T N -0.460 113.690 114.554 -0.674 0.000 3.007 150 T HA -0.155 4.195 4.350 0.001 0.000 0.270 150 T C 1.244 175.772 174.700 -0.287 0.000 1.107 150 T CA 0.946 62.816 62.100 -0.383 0.000 1.118 150 T CB -0.169 68.576 68.868 -0.204 0.000 0.889 150 T HN 0.746 nan 8.240 nan 0.000 0.506 151 Y N 0.259 120.531 120.300 -0.048 0.000 2.468 151 Y HA 0.556 5.107 4.550 0.001 0.000 0.268 151 Y C -0.040 175.844 175.900 -0.028 0.000 1.177 151 Y CA -2.135 55.948 58.100 -0.029 0.000 1.265 151 Y CB -0.701 37.747 38.460 -0.021 0.000 1.103 151 Y HN 0.039 nan 8.280 nan 0.000 0.522 152 N N 0.155 118.792 118.700 -0.106 0.000 2.319 152 N HA 0.108 4.848 4.740 0.001 0.000 0.305 152 N C -1.239 174.232 175.510 -0.064 0.000 1.103 152 N CA -0.993 52.045 53.050 -0.020 0.000 0.815 152 N CB 0.619 39.083 38.487 -0.038 0.000 1.288 152 N HN 0.251 nan 8.380 nan 0.000 0.493 153 H N 0.327 119.330 119.070 -0.111 0.000 3.001 153 H HA 0.047 4.604 4.556 0.001 0.000 0.334 153 H C 0.549 175.760 175.328 -0.195 0.000 1.034 153 H CA 0.957 56.914 56.048 -0.152 0.000 1.420 153 H CB 0.405 30.065 29.762 -0.169 0.000 1.405 153 H HN 0.567 nan 8.280 nan 0.000 0.593 154 N N 2.845 121.100 118.700 -0.741 0.000 2.512 154 N HA -0.028 4.713 4.740 0.001 0.000 0.183 154 N C -0.715 174.230 175.510 -0.941 0.000 1.073 154 N CA 0.186 52.605 53.050 -1.052 0.000 0.911 154 N CB 0.237 37.610 38.487 -1.858 0.000 0.964 154 N HN 0.316 nan 8.380 nan 0.000 0.447 155 F N 0.212 119.704 119.950 -0.764 0.000 2.309 155 F HA 0.189 4.717 4.527 0.001 0.000 0.366 155 F C 0.528 176.293 175.800 -0.058 0.000 1.104 155 F CA -1.040 56.777 58.000 -0.305 0.000 1.179 155 F CB 0.076 38.983 39.000 -0.154 0.000 1.437 155 F HN 0.029 nan 8.300 nan 0.000 0.528 156 Y N 1.908 122.166 120.300 -0.069 0.000 2.561 156 Y HA 0.319 4.869 4.550 0.001 0.000 0.291 156 Y C 1.366 177.270 175.900 0.006 0.000 1.141 156 Y CA 0.865 58.960 58.100 -0.007 0.000 1.303 156 Y CB -0.133 38.373 38.460 0.077 0.000 1.015 156 Y HN 0.625 nan 8.280 nan 0.000 0.547 157 G N -0.184 108.685 108.800 0.114 0.000 2.280 157 G HA2 -0.007 3.953 3.960 0.001 0.000 0.277 157 G HA3 -0.007 3.953 3.960 0.001 0.000 0.277 157 G C -1.646 173.320 174.900 0.109 0.000 1.288 157 G CA -0.491 44.623 45.100 0.024 0.000 1.075 157 G HN -0.056 nan 8.290 nan 0.000 0.480 158 I N 0.743 121.365 120.570 0.086 0.000 2.433 158 I HA 0.658 4.828 4.170 0.001 0.000 0.292 158 I C 0.244 176.402 176.117 0.067 0.000 1.001 158 I CA -0.898 60.457 61.300 0.092 0.000 1.119 158 I CB 0.927 38.982 38.000 0.092 0.000 1.289 158 I HN 0.614 nan 8.210 nan 0.000 0.438 159 V N 7.458 127.420 119.914 0.081 0.000 2.630 159 V HA 0.612 4.733 4.120 0.001 0.000 0.305 159 V C -1.098 175.031 176.094 0.058 0.000 1.046 159 V CA -0.622 61.713 62.300 0.059 0.000 0.934 159 V CB 2.486 34.380 31.823 0.117 0.000 1.003 159 V HN 0.580 nan 8.190 nan 0.000 0.451 160 L N 5.400 126.652 121.223 0.048 0.000 2.365 160 L HA 0.704 5.045 4.340 0.001 0.000 0.273 160 L C -0.687 176.248 176.870 0.109 0.000 1.000 160 L CA 0.235 55.117 54.840 0.070 0.000 0.819 160 L CB 1.742 43.814 42.059 0.022 0.000 1.284 160 L HN 0.863 nan 8.230 nan 0.000 0.418 161 Q N 2.700 122.599 119.800 0.166 0.000 2.320 161 Q HA 0.298 4.638 4.340 0.001 0.000 0.272 161 Q C -1.423 174.707 176.000 0.217 0.000 1.023 161 Q CA -0.656 55.248 55.803 0.169 0.000 0.855 161 Q CB 1.911 30.720 28.738 0.119 0.000 1.367 161 Q HN 0.747 nan 8.270 nan 0.000 0.406 162 E N 2.078 122.376 120.200 0.164 0.000 2.392 162 E HA 0.032 4.382 4.350 0.001 0.000 0.264 162 E C -1.632 174.968 176.600 -0.000 0.000 1.024 162 E CA -0.042 56.340 56.400 -0.029 0.000 0.903 162 E CB 0.608 30.227 29.700 -0.136 0.000 0.963 162 E HN 0.472 nan 8.360 nan 0.000 0.432 163 Y N 2.906 123.094 120.300 -0.186 0.000 2.352 163 Y HA 0.297 4.848 4.550 0.001 0.000 0.339 163 Y C -0.807 175.010 175.900 -0.137 0.000 0.992 163 Y CA -0.785 57.245 58.100 -0.115 0.000 1.100 163 Y CB 1.760 40.165 38.460 -0.093 0.000 1.192 163 Y HN 0.378 nan 8.280 nan 0.000 0.458 164 S N 4.612 119.757 115.700 -0.925 0.000 2.448 164 S HA 0.143 4.613 4.470 0.001 0.000 0.320 164 S C 0.517 174.628 174.600 -0.816 0.000 1.071 164 S CA -0.587 57.219 58.200 -0.657 0.000 1.113 164 S CB 0.453 63.428 63.200 -0.375 0.000 0.972 164 S HN 0.947 nan 8.310 nan 0.000 0.465 165 D N 4.457 124.633 120.400 -0.374 0.000 2.144 165 D HA -0.113 4.527 4.640 0.001 0.000 0.199 165 D C 1.815 178.099 176.300 -0.027 0.000 0.984 165 D CA 1.344 55.337 54.000 -0.012 0.000 0.834 165 D CB 0.074 41.033 40.800 0.265 0.000 0.955 165 D HN 0.651 nan 8.370 nan 0.000 0.465 166 K N 0.247 120.607 120.400 -0.067 0.000 2.009 166 K HA -0.165 4.156 4.320 0.001 0.000 0.210 166 K C 1.586 178.154 176.600 -0.053 0.000 1.049 166 K CA 1.443 57.706 56.287 -0.040 0.000 0.929 166 K CB -0.046 32.427 32.500 -0.046 0.000 0.714 166 K HN 0.238 nan 8.250 nan 0.000 0.440 167 E N 0.305 120.440 120.200 -0.108 0.000 2.489 167 E HA -0.013 4.338 4.350 0.001 0.000 0.193 167 E C -0.367 176.192 176.600 -0.068 0.000 1.057 167 E CA -0.043 56.306 56.400 -0.084 0.000 0.866 167 E CB 0.397 30.040 29.700 -0.095 0.000 0.916 167 E HN 0.131 nan 8.360 nan 0.000 0.500 168 K N 0.925 121.272 120.400 -0.088 0.000 3.096 168 K HA -0.207 4.113 4.320 0.001 0.000 0.266 168 K C -0.485 176.168 176.600 0.089 0.000 1.043 168 K CA 1.187 57.506 56.287 0.053 0.000 0.758 168 K CB -2.028 30.538 32.500 0.109 0.000 1.260 168 K HN 0.480 nan 8.250 nan 0.000 0.481 169 K N -1.854 118.489 120.400 -0.095 0.000 2.658 169 K HA 0.434 4.754 4.320 0.001 0.000 0.293 169 K C -0.589 175.992 176.600 -0.031 0.000 1.026 169 K CA -1.173 55.151 56.287 0.062 0.000 0.871 169 K CB 0.913 33.430 32.500 0.028 0.000 1.524 169 K HN -0.057 nan 8.250 nan 0.000 0.400 170 L N 2.488 123.793 121.223 0.136 0.000 2.416 170 L HA 0.384 4.725 4.340 0.001 0.000 0.272 170 L C 0.287 177.167 176.870 0.017 0.000 1.161 170 L CA -0.475 54.432 54.840 0.112 0.000 0.845 170 L CB 0.192 42.330 42.059 0.132 0.000 1.119 170 L HN 0.588 nan 8.230 nan 0.000 0.464 171 I N -0.493 120.069 120.570 -0.014 0.000 3.108 171 I HA 0.985 5.156 4.170 0.001 0.000 0.312 171 I C 0.578 176.696 176.117 0.001 0.000 1.095 171 I CA -0.614 60.671 61.300 -0.024 0.000 1.000 171 I CB 1.776 39.736 38.000 -0.067 0.000 1.229 171 I HN 0.683 nan 8.210 nan 0.000 0.454 172 G N 2.354 111.155 108.800 0.002 0.000 2.645 172 G HA2 -0.188 3.772 3.960 0.001 0.000 0.246 172 G HA3 -0.188 3.772 3.960 0.001 0.000 0.246 172 G C -0.662 174.255 174.900 0.028 0.000 1.322 172 G CA -0.247 44.862 45.100 0.016 0.000 0.898 172 G HN 0.924 nan 8.290 nan 0.000 0.573 173 K N 0.330 120.750 120.400 0.033 0.000 2.130 173 K HA 0.676 4.996 4.320 0.001 0.000 0.268 173 K C 0.579 177.206 176.600 0.045 0.000 0.983 173 K CA 0.037 56.344 56.287 0.034 0.000 0.893 173 K CB 1.763 34.278 32.500 0.024 0.000 1.066 173 K HN 0.987 nan 8.250 nan 0.000 0.450 174 A N 2.586 125.433 122.820 0.044 0.000 2.340 174 A HA 0.336 4.657 4.320 0.001 0.000 0.268 174 A C -0.520 177.071 177.584 0.012 0.000 1.100 174 A CA -0.201 51.865 52.037 0.047 0.000 0.803 174 A CB 0.456 19.497 19.000 0.067 0.000 1.043 174 A HN 0.721 nan 8.150 nan 0.000 0.488 175 K N 2.194 122.597 120.400 0.004 0.000 2.501 175 K HA 0.440 4.760 4.320 0.001 0.000 0.252 175 K C -1.255 175.323 176.600 -0.036 0.000 0.934 175 K CA -0.774 55.501 56.287 -0.021 0.000 0.797 175 K CB 1.084 33.584 32.500 -0.000 0.000 1.270 175 K HN 0.542 nan 8.250 nan 0.000 0.431 176 I N 6.839 127.369 120.570 -0.066 0.000 2.505 176 I HA 0.040 4.210 4.170 0.001 0.000 0.287 176 I C 1.268 177.384 176.117 -0.000 0.000 1.104 176 I CA 0.252 61.523 61.300 -0.049 0.000 1.387 176 I CB 0.239 38.202 38.000 -0.062 0.000 1.404 176 I HN 0.677 nan 8.210 nan 0.000 0.528 177 I N 4.550 125.142 120.570 0.037 0.000 3.941 177 I HA 0.240 4.410 4.170 0.001 0.000 0.321 177 I C -0.181 176.058 176.117 0.203 0.000 1.284 177 I CA 0.132 61.493 61.300 0.102 0.000 1.226 177 I CB 0.320 38.378 38.000 0.097 0.000 1.045 177 I HN 0.393 nan 8.210 nan 0.000 0.420 178 Y N 1.256 121.522 120.300 -0.057 0.000 2.474 178 Y HA 0.401 4.951 4.550 0.001 0.000 0.326 178 Y C -0.305 175.537 175.900 -0.096 0.000 1.160 178 Y CA -1.345 56.706 58.100 -0.081 0.000 1.056 178 Y CB 1.449 39.797 38.460 -0.186 0.000 1.330 178 Y HN -0.199 nan 8.280 nan 0.000 0.447 179 K N 3.311 123.343 120.400 -0.613 0.000 2.360 179 K HA 0.446 4.766 4.320 0.001 0.000 0.196 179 K C 0.668 176.868 176.600 -0.666 0.000 1.049 179 K CA 0.680 56.652 56.287 -0.525 0.000 1.049 179 K CB 0.549 32.816 32.500 -0.389 0.000 0.881 179 K HN 1.036 nan 8.250 nan 0.000 0.542 180 G N 1.457 109.460 108.800 -1.328 0.000 2.698 180 G HA2 -0.275 3.686 3.960 0.001 0.000 0.225 180 G HA3 -0.275 3.686 3.960 0.001 0.000 0.225 180 G C -0.002 174.585 174.900 -0.522 0.000 1.345 180 G CA -0.197 44.393 45.100 -0.849 0.000 0.871 180 G HN 0.243 nan 8.290 nan 0.000 0.540 181 T N -3.110 111.249 114.554 -0.326 0.000 2.893 181 T HA 0.570 4.920 4.350 0.001 0.000 0.279 181 T C 1.363 175.932 174.700 -0.218 0.000 0.991 181 T CA 0.832 62.734 62.100 -0.331 0.000 0.950 181 T CB 1.481 70.047 68.868 -0.503 0.000 1.223 181 T HN 1.238 nan 8.240 nan 0.000 0.585 182 D N -0.206 120.100 120.400 -0.158 0.000 2.378 182 D HA -0.066 4.574 4.640 0.001 0.000 0.222 182 D C 1.589 177.823 176.300 -0.111 0.000 0.980 182 D CA 0.543 54.472 54.000 -0.117 0.000 0.907 182 D CB -0.703 40.056 40.800 -0.068 0.000 0.899 182 D HN 0.634 nan 8.370 nan 0.000 0.527 183 I N -0.131 120.400 120.570 -0.064 0.000 2.439 183 I HA -0.156 4.015 4.170 0.001 0.000 0.251 183 I C 1.078 177.127 176.117 -0.113 0.000 1.139 183 I CA 0.466 61.728 61.300 -0.063 0.000 1.438 183 I CB -0.234 37.778 38.000 0.020 0.000 1.085 183 I HN -0.086 nan 8.210 nan 0.000 0.427 184 K N -0.798 119.511 120.400 -0.151 0.000 1.312 184 K HA -0.325 3.996 4.320 0.001 0.000 0.723 184 K C -0.069 176.507 176.600 -0.041 0.000 1.921 184 K CA 0.962 57.111 56.287 -0.229 0.000 1.159 184 K CB -1.112 30.978 32.500 -0.683 0.000 2.100 184 K HN 0.145 nan 8.250 nan 0.000 0.497 185 Y N -1.543 118.737 120.300 -0.033 0.000 3.491 185 Y HA -0.225 4.326 4.550 0.001 0.000 0.215 185 Y C 0.363 176.185 175.900 -0.129 0.000 1.219 185 Y CA 1.299 59.095 58.100 -0.507 0.000 1.485 185 Y CB -2.366 35.837 38.460 -0.428 0.000 1.450 185 Y HN 0.416 nan 8.280 nan 0.000 0.603 186 T N 1.700 116.385 114.554 0.218 0.000 2.784 186 T HA 0.350 4.700 4.350 0.001 0.000 0.291 186 T C 0.515 175.452 174.700 0.395 0.000 0.942 186 T CA 0.561 62.812 62.100 0.250 0.000 1.161 186 T CB 0.501 69.450 68.868 0.136 0.000 0.885 186 T HN 0.587 nan 8.240 nan 0.000 0.534 187 E N 1.594 121.984 120.200 0.317 0.000 2.310 187 E HA 0.570 4.921 4.350 0.001 0.000 0.243 187 E C 0.399 177.068 176.600 0.114 0.000 1.027 187 E CA -1.198 55.396 56.400 0.324 0.000 0.887 187 E CB 0.216 30.281 29.700 0.609 0.000 1.828 187 E HN 0.493 nan 8.360 nan 0.000 0.456 188 G N 1.625 110.458 108.800 0.055 0.000 2.390 188 G HA2 -0.194 3.766 3.960 0.001 0.000 0.299 188 G HA3 -0.194 3.766 3.960 0.001 0.000 0.299 188 G C -2.152 172.513 174.900 -0.392 0.000 1.002 188 G CA 0.323 45.223 45.100 -0.334 0.000 0.979 188 G HN 0.407 nan 8.290 nan 0.000 0.513 189 P HA 0.212 nan 4.420 nan 0.000 0.271 189 P C -0.378 176.697 177.300 -0.374 0.000 1.220 189 P CA 0.446 63.422 63.100 -0.206 0.000 0.768 189 P CB 0.819 32.468 31.700 -0.085 0.000 0.848 190 H N 2.686 121.754 119.070 -0.003 0.000 2.679 190 H HA 0.468 5.025 4.556 0.001 0.000 0.360 190 H C 0.090 175.192 175.328 -0.376 0.000 1.105 190 H CA -0.672 55.267 56.048 -0.181 0.000 1.196 190 H CB 1.580 31.235 29.762 -0.179 0.000 1.636 190 H HN 0.330 nan 8.280 nan 0.000 0.531 191 I N 3.391 123.714 120.570 -0.411 0.000 2.412 191 I HA 0.238 4.408 4.170 0.001 0.000 0.296 191 I C -0.856 174.802 176.117 -0.764 0.000 0.987 191 I CA -0.710 60.264 61.300 -0.542 0.000 1.180 191 I CB 0.966 38.545 38.000 -0.702 0.000 1.340 191 I HN 0.368 nan 8.210 nan 0.000 0.455 192 Y N 3.619 123.975 120.300 0.095 0.000 2.361 192 Y HA 0.323 4.874 4.550 0.001 0.000 0.337 192 Y C -0.131 175.975 175.900 0.343 0.000 0.965 192 Y CA -0.758 57.509 58.100 0.279 0.000 1.091 192 Y CB 1.113 39.781 38.460 0.348 0.000 1.182 192 Y HN 0.483 nan 8.280 nan 0.000 0.450 193 H N 4.692 123.987 119.070 0.376 0.000 2.741 193 H HA 0.593 5.149 4.556 0.001 0.000 0.282 193 H C -1.177 174.281 175.328 0.217 0.000 1.122 193 H CA -0.418 55.688 56.048 0.097 0.000 1.293 193 H CB 0.279 30.077 29.762 0.059 0.000 1.415 193 H HN 0.645 nan 8.280 nan 0.000 0.472 194 I N 5.671 126.494 120.570 0.422 0.000 2.439 194 I HA 0.248 4.418 4.170 0.001 0.000 0.285 194 I C 1.014 177.232 176.117 0.168 0.000 1.021 194 I CA -0.224 61.232 61.300 0.260 0.000 1.091 194 I CB 1.677 39.789 38.000 0.187 0.000 1.242 194 I HN 0.978 nan 8.210 nan 0.000 0.439 195 G N 5.541 114.356 108.800 0.025 0.000 2.611 195 G HA2 -0.309 3.651 3.960 0.001 0.000 0.301 195 G HA3 -0.309 3.651 3.960 0.001 0.000 0.301 195 G C 0.441 175.335 174.900 -0.010 0.000 1.233 195 G CA 0.591 45.682 45.100 -0.014 0.000 0.993 195 G HN 0.618 nan 8.290 nan 0.000 0.553 196 D N 0.325 120.688 120.400 -0.063 0.000 2.349 196 D HA 0.252 4.893 4.640 0.001 0.000 0.224 196 D C 0.332 176.397 176.300 -0.392 0.000 1.029 196 D CA 0.786 54.645 54.000 -0.235 0.000 0.879 196 D CB 0.080 40.634 40.800 -0.411 0.000 0.906 196 D HN 0.346 nan 8.370 nan 0.000 0.528 197 Y N -0.799 119.419 120.300 -0.136 0.000 2.485 197 Y HA 0.341 4.892 4.550 0.001 0.000 0.345 197 Y C -0.369 175.315 175.900 -0.359 0.000 0.998 197 Y CA -1.197 56.695 58.100 -0.346 0.000 1.059 197 Y CB 1.049 39.051 38.460 -0.764 0.000 1.234 197 Y HN -0.222 nan 8.280 nan 0.000 0.461 198 Y N 1.636 121.847 120.300 -0.148 0.000 2.350 198 Y HA 0.287 4.837 4.550 0.001 0.000 0.340 198 Y C -0.916 174.959 175.900 -0.042 0.000 1.006 198 Y CA -0.573 57.474 58.100 -0.089 0.000 1.166 198 Y CB 0.278 38.631 38.460 -0.179 0.000 1.168 198 Y HN 0.435 nan 8.280 nan 0.000 0.502 199 Y N 3.928 124.459 120.300 0.386 0.000 2.335 199 Y HA 0.358 4.908 4.550 0.001 0.000 0.339 199 Y C -0.460 175.666 175.900 0.377 0.000 0.987 199 Y CA -0.931 57.428 58.100 0.432 0.000 1.140 199 Y CB 1.128 39.961 38.460 0.623 0.000 1.173 199 Y HN 0.436 nan 8.280 nan 0.000 0.486 200 L N 5.371 126.752 121.223 0.263 0.000 2.262 200 L HA 0.523 4.864 4.340 0.001 0.000 0.288 200 L C -1.537 175.390 176.870 0.096 0.000 1.035 200 L CA -0.483 54.339 54.840 -0.031 0.000 0.820 200 L CB -0.399 41.226 42.059 -0.724 0.000 1.204 200 L HN 0.311 nan 8.230 nan 0.000 0.424 201 F N 3.059 123.043 119.950 0.058 0.000 2.410 201 F HA 0.643 5.171 4.527 0.001 0.000 0.348 201 F C 0.789 176.583 175.800 -0.010 0.000 1.106 201 F CA -0.305 57.759 58.000 0.106 0.000 1.163 201 F CB 1.577 40.763 39.000 0.309 0.000 1.129 201 F HN 0.582 nan 8.300 nan 0.000 0.516 202 T N 0.067 114.686 114.554 0.108 0.000 2.909 202 T HA 0.814 5.164 4.350 0.001 0.000 0.299 202 T C -0.577 174.159 174.700 0.059 0.000 1.073 202 T CA -1.112 61.026 62.100 0.063 0.000 0.999 202 T CB 1.601 70.539 68.868 0.116 0.000 1.098 202 T HN 0.743 nan 8.240 nan 0.000 0.477 203 A N 2.028 124.861 122.820 0.021 0.000 2.388 203 A HA 0.653 4.973 4.320 0.001 0.000 0.257 203 A C 0.165 177.842 177.584 0.154 0.000 1.095 203 A CA -0.409 51.669 52.037 0.068 0.000 0.791 203 A CB 0.085 19.158 19.000 0.121 0.000 1.029 203 A HN 0.887 nan 8.150 nan 0.000 0.489 204 E N -0.209 120.089 120.200 0.163 0.000 2.416 204 E HA 0.557 4.907 4.350 0.001 0.000 0.273 204 E C 0.483 177.211 176.600 0.213 0.000 0.935 204 E CA -0.304 56.202 56.400 0.175 0.000 0.784 204 E CB 1.913 31.678 29.700 0.109 0.000 1.301 204 E HN 1.343 nan 8.360 nan 0.000 0.454 205 G N 0.534 109.447 108.800 0.189 0.000 2.217 205 G HA2 -0.119 3.842 3.960 0.001 0.000 0.246 205 G HA3 -0.119 3.842 3.960 0.001 0.000 0.246 205 G C 0.550 175.410 174.900 -0.067 0.000 0.990 205 G CA 0.031 45.209 45.100 0.129 0.000 0.627 205 G HN 1.346 nan 8.290 nan 0.000 0.522 206 G N -1.774 106.930 108.800 -0.160 0.000 2.733 206 G HA2 0.267 4.228 3.960 0.001 0.000 0.686 206 G HA3 0.267 4.228 3.960 0.001 0.000 0.686 206 G C 0.252 174.905 174.900 -0.411 0.000 1.373 206 G CA 0.781 45.586 45.100 -0.492 0.000 0.838 206 G HN 1.742 nan 8.290 nan 0.000 0.588 207 T N 0.758 115.021 114.554 -0.484 0.000 3.406 207 T HA 0.512 4.863 4.350 0.001 0.000 0.244 207 T C 1.421 175.936 174.700 -0.310 0.000 0.949 207 T CA 1.512 63.149 62.100 -0.773 0.000 0.926 207 T CB -1.259 67.250 68.868 -0.599 0.000 1.089 207 T HN 1.468 nan 8.240 nan 0.000 0.604 208 T N -1.987 112.458 114.554 -0.182 0.000 2.769 208 T HA 0.346 4.697 4.350 0.001 0.000 0.258 208 T C 0.795 175.421 174.700 -0.122 0.000 1.008 208 T CA -0.575 61.453 62.100 -0.119 0.000 1.021 208 T CB 0.111 68.985 68.868 0.011 0.000 1.788 208 T HN 0.084 nan 8.240 nan 0.000 0.577 209 Y N 0.716 121.100 120.300 0.140 0.000 2.616 209 Y HA 0.188 4.738 4.550 0.001 0.000 0.296 209 Y C 2.295 178.410 175.900 0.358 0.000 1.154 209 Y CA 0.578 58.804 58.100 0.210 0.000 1.325 209 Y CB -0.469 38.087 38.460 0.160 0.000 1.007 209 Y HN 0.639 nan 8.280 nan 0.000 0.542 210 E N -1.345 119.057 120.200 0.336 0.000 2.465 210 E HA -0.020 4.331 4.350 0.001 0.000 0.191 210 E C 0.033 176.741 176.600 0.181 0.000 1.053 210 E CA -0.149 56.356 56.400 0.176 0.000 0.869 210 E CB -0.024 29.655 29.700 -0.033 0.000 0.977 210 E HN 0.488 nan 8.360 nan 0.000 0.483 211 H N 0.768 119.899 119.070 0.102 0.000 2.871 211 H HA 0.077 4.634 4.556 0.001 0.000 0.355 211 H C 0.080 175.474 175.328 0.111 0.000 1.092 211 H CA 0.235 56.332 56.048 0.081 0.000 1.420 211 H CB 0.599 30.409 29.762 0.080 0.000 1.400 211 H HN 0.110 nan 8.280 nan 0.000 0.604 212 S N 2.771 118.515 115.700 0.072 0.000 2.656 212 S HA 0.337 4.808 4.470 0.001 0.000 0.273 212 S C -1.237 173.301 174.600 -0.102 0.000 1.168 212 S CA -1.193 56.995 58.200 -0.020 0.000 0.817 212 S CB 2.610 65.853 63.200 0.072 0.000 1.146 212 S HN 0.684 nan 8.310 nan 0.000 0.475 213 E N -0.263 119.904 120.200 -0.055 0.000 2.248 213 E HA 0.731 5.082 4.350 0.001 0.000 0.267 213 E C -1.276 175.315 176.600 -0.014 0.000 0.877 213 E CA -0.239 56.151 56.400 -0.018 0.000 0.759 213 E CB 2.245 31.955 29.700 0.016 0.000 1.182 213 E HN 0.711 nan 8.360 nan 0.000 0.418 214 T N 1.955 116.500 114.554 -0.016 0.000 2.924 214 T HA 0.633 4.983 4.350 0.001 0.000 0.291 214 T C -1.116 173.474 174.700 -0.184 0.000 1.045 214 T CA -0.601 61.464 62.100 -0.058 0.000 1.015 214 T CB 1.386 70.260 68.868 0.009 0.000 1.103 214 T HN 0.255 nan 8.240 nan 0.000 0.496 215 V N 1.376 121.140 119.914 -0.250 0.000 2.656 215 V HA 0.885 5.005 4.120 0.001 0.000 0.307 215 V C -0.202 175.863 176.094 -0.048 0.000 1.051 215 V CA -0.765 61.342 62.300 -0.323 0.000 0.893 215 V CB 1.520 33.043 31.823 -0.500 0.000 0.999 215 V HN 1.108 nan 8.190 nan 0.000 0.426 216 A N 4.887 127.703 122.820 -0.008 0.000 2.430 216 A HA 1.054 5.374 4.320 0.001 0.000 0.300 216 A C -0.583 177.184 177.584 0.305 0.000 1.124 216 A CA -0.877 51.250 52.037 0.149 0.000 0.766 216 A CB 2.054 20.926 19.000 -0.212 0.000 1.328 216 A HN 0.985 nan 8.150 nan 0.000 0.424 217 R N -0.386 120.296 120.500 0.303 0.000 2.774 217 R HA 0.868 5.209 4.340 0.001 0.000 0.272 217 R C -1.090 175.148 176.300 -0.105 0.000 1.000 217 R CA -0.436 55.665 56.100 0.001 0.000 0.906 217 R CB 1.747 31.646 30.300 -0.668 0.000 1.227 217 R HN 0.741 nan 8.270 nan 0.000 0.468 218 S N -0.566 114.986 115.700 -0.247 0.000 2.570 218 S HA 0.316 4.787 4.470 0.001 0.000 0.270 218 S C -0.257 174.266 174.600 -0.128 0.000 1.149 218 S CA -0.801 57.175 58.200 -0.374 0.000 0.837 218 S CB 1.829 64.380 63.200 -1.081 0.000 1.124 218 S HN 0.660 nan 8.310 nan 0.000 0.465 219 K N 1.498 121.805 120.400 -0.156 0.000 2.366 219 K HA 0.192 4.513 4.320 0.001 0.000 0.198 219 K C -0.065 176.520 176.600 -0.024 0.000 1.044 219 K CA 0.689 56.887 56.287 -0.149 0.000 0.973 219 K CB -0.326 32.066 32.500 -0.182 0.000 0.767 219 K HN 0.518 nan 8.250 nan 0.000 0.475 220 N N 0.286 118.889 118.700 -0.161 0.000 2.240 220 N HA 0.152 4.892 4.740 0.001 0.000 0.302 220 N C 0.676 175.797 175.510 -0.648 0.000 1.106 220 N CA -0.345 52.521 53.050 -0.307 0.000 0.778 220 N CB 2.151 40.487 38.487 -0.252 0.000 1.431 220 N HN -0.172 nan 8.380 nan 0.000 0.479 221 I N 0.335 120.235 120.570 -1.117 0.000 2.454 221 I HA -0.248 3.922 4.170 0.001 0.000 0.254 221 I C 1.048 176.916 176.117 -0.414 0.000 1.156 221 I CA 1.549 62.195 61.300 -1.090 0.000 1.433 221 I CB 0.242 37.510 38.000 -1.220 0.000 1.082 221 I HN 0.427 nan 8.210 nan 0.000 0.432 222 D N 0.770 120.963 120.400 -0.345 0.000 2.347 222 D HA 0.150 4.791 4.640 0.001 0.000 0.215 222 D C 0.851 177.102 176.300 -0.081 0.000 0.976 222 D CA 1.135 55.041 54.000 -0.158 0.000 0.884 222 D CB 0.188 40.894 40.800 -0.157 0.000 0.915 222 D HN 0.580 nan 8.370 nan 0.000 0.526 223 G N 0.204 108.840 108.800 -0.274 0.000 2.660 223 G HA2 -0.170 3.791 3.960 0.001 0.000 0.247 223 G HA3 -0.170 3.791 3.960 0.001 0.000 0.247 223 G C -2.530 172.221 174.900 -0.248 0.000 1.328 223 G CA -0.535 44.359 45.100 -0.343 0.000 0.884 223 G HN 0.064 nan 8.290 nan 0.000 0.531 224 P HA 0.444 nan 4.420 nan 0.000 0.279 224 P C -1.101 176.112 177.300 -0.144 0.000 1.239 224 P CA -0.037 63.025 63.100 -0.063 0.000 0.789 224 P CB 0.496 32.186 31.700 -0.017 0.000 0.933 225 Y N 0.795 121.117 120.300 0.036 0.000 2.327 225 Y HA 0.166 4.717 4.550 0.001 0.000 0.336 225 Y C 1.364 177.315 175.900 0.085 0.000 1.035 225 Y CA -0.186 57.926 58.100 0.020 0.000 1.165 225 Y CB 0.993 39.401 38.460 -0.087 0.000 1.181 225 Y HN 0.403 nan 8.280 nan 0.000 0.494 226 E N 3.290 123.610 120.200 0.201 0.000 2.227 226 E HA 0.460 4.810 4.350 0.001 0.000 0.282 226 E C -1.073 175.711 176.600 0.308 0.000 1.015 226 E CA -0.571 55.966 56.400 0.228 0.000 0.823 226 E CB 1.252 31.082 29.700 0.216 0.000 1.081 226 E HN 0.527 nan 8.360 nan 0.000 0.396 227 I N 2.432 123.112 120.570 0.183 0.000 2.474 227 I HA 0.008 4.178 4.170 0.001 0.000 0.287 227 I C 0.491 176.508 176.117 -0.166 0.000 1.048 227 I CA -0.607 60.718 61.300 0.040 0.000 1.383 227 I CB 0.738 38.689 38.000 -0.081 0.000 1.412 227 I HN 0.638 nan 8.210 nan 0.000 0.531 228 D N 9.025 129.072 120.400 -0.589 0.000 2.570 228 D HA -0.043 4.598 4.640 0.001 0.000 0.243 228 D C -1.445 174.548 176.300 -0.513 0.000 1.171 228 D CA -1.304 51.946 54.000 -1.249 0.000 0.879 228 D CB 0.999 41.106 40.800 -1.154 0.000 1.143 228 D HN 0.217 nan 8.370 nan 0.000 0.511 229 P HA -0.155 nan 4.420 nan 0.000 0.217 229 P C 0.471 177.680 177.300 -0.153 0.000 1.148 229 P CA 1.088 64.084 63.100 -0.173 0.000 0.834 229 P CB 0.284 31.895 31.700 -0.148 0.000 0.783 230 E N -1.022 119.009 120.200 -0.282 0.000 2.437 230 E HA 0.014 4.365 4.350 0.001 0.000 0.189 230 E C 0.478 176.935 176.600 -0.239 0.000 1.054 230 E CA -0.498 55.751 56.400 -0.251 0.000 0.874 230 E CB -0.888 28.660 29.700 -0.252 0.000 1.011 230 E HN 0.465 nan 8.360 nan 0.000 0.474 231 Y N 0.951 121.088 120.300 -0.271 0.000 2.652 231 Y HA 0.229 4.780 4.550 0.001 0.000 0.344 231 Y C -2.253 173.562 175.900 -0.141 0.000 1.254 231 Y CA -2.244 55.731 58.100 -0.209 0.000 1.480 231 Y CB -0.591 37.760 38.460 -0.182 0.000 1.345 231 Y HN -0.178 nan 8.280 nan 0.000 0.617 232 P HA 0.046 nan 4.420 nan 0.000 0.276 232 P C 0.435 177.695 177.300 -0.066 0.000 1.252 232 P CA -0.520 62.594 63.100 0.023 0.000 0.802 232 P CB 0.997 32.722 31.700 0.042 0.000 1.035 233 L N 1.366 122.540 121.223 -0.082 0.000 2.056 233 L HA 0.115 4.456 4.340 0.001 0.000 0.207 233 L C 0.387 177.203 176.870 -0.091 0.000 1.078 233 L CA 1.903 56.669 54.840 -0.123 0.000 0.749 233 L CB -0.439 41.522 42.059 -0.163 0.000 0.901 233 L HN 0.300 nan 8.230 nan 0.000 0.433 234 L N -0.940 120.244 121.223 -0.065 0.000 2.464 234 L HA 0.647 4.988 4.340 0.001 0.000 0.266 234 L C -0.962 175.896 176.870 -0.020 0.000 0.965 234 L CA 0.334 55.130 54.840 -0.074 0.000 0.833 234 L CB 1.938 43.907 42.059 -0.151 0.000 1.296 234 L HN 0.035 nan 8.230 nan 0.000 0.405 235 T N 1.526 116.105 114.554 0.041 0.000 3.033 235 T HA 0.263 4.614 4.350 0.001 0.000 0.362 235 T C -0.810 173.977 174.700 0.145 0.000 1.723 235 T CA 0.118 62.292 62.100 0.122 0.000 1.110 235 T CB 1.313 70.308 68.868 0.212 0.000 1.515 235 T HN 0.586 nan 8.240 nan 0.000 0.484 236 S N 1.800 117.554 115.700 0.090 0.000 2.663 236 S HA 0.169 4.639 4.470 0.001 0.000 0.243 236 S C 1.031 175.557 174.600 -0.124 0.000 1.009 236 S CA 0.017 58.150 58.200 -0.112 0.000 0.988 236 S CB -0.330 62.844 63.200 -0.043 0.000 0.896 236 S HN 0.670 nan 8.310 nan 0.000 0.502 237 W N 3.172 124.460 121.300 -0.020 0.000 2.321 237 W HA -0.218 4.443 4.660 0.001 0.000 0.306 237 W C 1.977 178.488 176.519 -0.014 0.000 1.217 237 W CA 2.356 59.732 57.345 0.050 0.000 1.257 237 W CB -0.526 29.006 29.460 0.122 0.000 1.145 237 W HN 0.661 nan 8.180 nan 0.000 0.509 238 H N -1.804 117.125 119.070 -0.236 0.000 2.555 238 H HA 0.053 4.610 4.556 0.001 0.000 0.269 238 H C -0.377 174.737 175.328 -0.356 0.000 0.988 238 H CA 1.098 56.840 56.048 -0.511 0.000 1.178 238 H CB -0.481 29.207 29.762 -0.125 0.000 1.373 238 H HN 0.091 nan 8.280 nan 0.000 0.588 239 D N 2.069 122.053 120.400 -0.694 0.000 2.408 239 D HA 0.156 4.797 4.640 0.001 0.000 0.261 239 D C -1.873 174.256 176.300 -0.286 0.000 1.190 239 D CA -2.458 51.294 54.000 -0.414 0.000 0.910 239 D CB 1.656 42.214 40.800 -0.403 0.000 1.097 239 D HN 0.034 nan 8.370 nan 0.000 0.522 240 P HA -0.013 nan 4.420 nan 0.000 0.233 240 P C 0.844 178.061 177.300 -0.138 0.000 1.167 240 P CA 0.334 63.308 63.100 -0.210 0.000 0.770 240 P CB 0.527 32.088 31.700 -0.232 0.000 0.837 241 R N -1.182 119.248 120.500 -0.116 0.000 2.254 241 R HA 0.091 4.432 4.340 0.001 0.000 0.195 241 R C 0.893 177.166 176.300 -0.044 0.000 0.957 241 R CA -0.298 55.758 56.100 -0.074 0.000 1.024 241 R CB -0.489 29.771 30.300 -0.066 0.000 0.952 241 R HN 0.110 nan 8.270 nan 0.000 0.484 242 N N 0.798 119.469 118.700 -0.048 0.000 2.353 242 N HA -0.069 4.672 4.740 0.001 0.000 0.248 242 N C 0.521 176.046 175.510 0.026 0.000 1.240 242 N CA 0.349 53.392 53.050 -0.013 0.000 0.862 242 N CB 0.884 39.356 38.487 -0.025 0.000 1.086 242 N HN -0.083 nan 8.380 nan 0.000 0.453 243 S N 1.910 117.636 115.700 0.044 0.000 2.402 243 S HA -0.024 4.446 4.470 0.001 0.000 0.229 243 S C 0.589 175.252 174.600 0.106 0.000 1.021 243 S CA 0.698 58.941 58.200 0.071 0.000 0.974 243 S CB -0.130 63.114 63.200 0.073 0.000 0.800 243 S HN 0.466 nan 8.310 nan 0.000 0.484 244 L N 2.296 123.583 121.223 0.106 0.000 2.275 244 L HA 0.451 4.792 4.340 0.001 0.000 0.288 244 L C 0.092 177.047 176.870 0.142 0.000 1.046 244 L CA -0.503 54.419 54.840 0.137 0.000 0.805 244 L CB 0.787 42.940 42.059 0.156 0.000 1.193 244 L HN 0.103 nan 8.230 nan 0.000 0.426 245 Q N 1.993 121.897 119.800 0.172 0.000 2.552 245 Q HA 0.378 4.718 4.340 0.001 0.000 0.289 245 Q C -0.386 175.709 176.000 0.159 0.000 1.097 245 Q CA -0.909 55.012 55.803 0.198 0.000 0.812 245 Q CB 2.051 30.991 28.738 0.335 0.000 1.460 245 Q HN 0.423 nan 8.270 nan 0.000 0.452 246 K N -0.777 119.707 120.400 0.140 0.000 3.071 246 K HA -0.164 4.157 4.320 0.001 0.000 0.265 246 K C -0.772 176.010 176.600 0.303 0.000 1.060 246 K CA 0.285 56.669 56.287 0.161 0.000 0.767 246 K CB -2.346 30.154 32.500 -0.001 0.000 1.241 246 K HN 0.549 nan 8.250 nan 0.000 0.486 247 C N 1.389 120.814 119.300 0.209 0.000 2.610 247 C HA 0.497 4.957 4.460 0.001 0.000 0.382 247 C C 1.365 176.312 174.990 -0.072 0.000 1.287 247 C CA 0.298 59.403 59.018 0.144 0.000 1.640 247 C CB -0.656 27.098 27.740 0.023 0.000 2.335 247 C HN 0.688 nan 8.230 nan 0.000 0.577 248 G N 0.659 109.373 108.800 -0.144 0.000 2.428 248 G HA2 0.476 4.437 3.960 0.001 0.000 0.304 248 G HA3 0.476 4.437 3.960 0.001 0.000 0.304 248 G C -0.652 174.159 174.900 -0.148 0.000 1.303 248 G CA -0.609 44.137 45.100 -0.589 0.000 0.825 248 G HN 0.730 nan 8.290 nan 0.000 0.484 249 H N -1.077 117.901 119.070 -0.153 0.000 2.702 249 H HA 0.035 4.592 4.556 0.001 0.000 0.328 249 H C 0.486 175.964 175.328 0.248 0.000 1.111 249 H CA 0.954 57.112 56.048 0.184 0.000 1.109 249 H CB -1.002 28.950 29.762 0.317 0.000 1.606 249 H HN 1.322 nan 8.280 nan 0.000 0.399 250 A N 1.877 124.897 122.820 0.333 0.000 2.256 250 A HA 0.797 5.118 4.320 0.001 0.000 0.318 250 A C 0.077 177.934 177.584 0.454 0.000 1.103 250 A CA 0.121 52.390 52.037 0.388 0.000 0.860 250 A CB 1.228 20.434 19.000 0.343 0.000 1.182 250 A HN 0.849 nan 8.150 nan 0.000 0.501 251 S N -0.591 115.307 115.700 0.329 0.000 2.564 251 S HA 0.654 5.125 4.470 0.001 0.000 0.274 251 S C -1.156 173.492 174.600 0.079 0.000 1.124 251 S CA -0.615 57.722 58.200 0.228 0.000 0.869 251 S CB 1.229 64.493 63.200 0.108 0.000 1.105 251 S HN 1.271 nan 8.310 nan 0.000 0.472 252 L N 2.071 123.205 121.223 -0.149 0.000 2.329 252 L HA 0.879 5.219 4.340 0.001 0.000 0.279 252 L C -0.900 175.930 176.870 -0.066 0.000 1.014 252 L CA -0.617 54.052 54.840 -0.285 0.000 0.814 252 L CB 1.703 43.205 42.059 -0.928 0.000 1.257 252 L HN 0.777 nan 8.230 nan 0.000 0.424 253 V N 4.981 124.984 119.914 0.148 0.000 2.680 253 V HA 0.467 4.587 4.120 0.001 0.000 0.309 253 V C -1.209 175.006 176.094 0.202 0.000 1.052 253 V CA -0.452 61.982 62.300 0.223 0.000 0.908 253 V CB 1.802 33.793 31.823 0.281 0.000 1.001 253 V HN 0.930 nan 8.190 nan 0.000 0.431 254 H N 4.192 123.211 119.070 -0.086 0.000 2.595 254 H HA 0.486 5.042 4.556 0.001 0.000 0.313 254 H C 0.137 175.350 175.328 -0.191 0.000 1.023 254 H CA -0.253 55.470 56.048 -0.542 0.000 1.218 254 H CB 1.317 30.532 29.762 -0.912 0.000 1.403 254 H HN 0.900 nan 8.280 nan 0.000 0.477 255 T N 0.985 115.467 114.554 -0.119 0.000 2.766 255 T HA -0.078 4.273 4.350 0.001 0.000 0.295 255 T C 1.628 176.229 174.700 -0.164 0.000 1.024 255 T CA -0.492 61.599 62.100 -0.016 0.000 1.018 255 T CB 0.702 69.492 68.868 -0.130 0.000 1.002 255 T HN 0.830 nan 8.240 nan 0.000 0.532 256 H N -0.538 118.538 119.070 0.010 0.000 2.546 256 H HA -0.001 4.556 4.556 0.001 0.000 0.277 256 H C 1.304 176.586 175.328 -0.077 0.000 1.004 256 H CA 1.276 57.283 56.048 -0.068 0.000 1.231 256 H CB -0.857 28.900 29.762 -0.009 0.000 1.382 256 H HN 0.767 nan 8.280 nan 0.000 0.580 257 T N -2.168 112.116 114.554 -0.450 0.000 3.163 257 T HA 0.058 4.409 4.350 0.001 0.000 0.252 257 T C 0.211 174.824 174.700 -0.146 0.000 1.056 257 T CA 0.250 62.170 62.100 -0.299 0.000 0.947 257 T CB -0.337 68.328 68.868 -0.338 0.000 1.016 257 T HN 0.284 nan 8.240 nan 0.000 0.554 258 D N 1.086 121.372 120.400 -0.190 0.000 2.716 258 D HA -0.145 4.495 4.640 0.001 0.000 0.239 258 D C -0.539 175.795 176.300 0.057 0.000 1.125 258 D CA 0.756 54.717 54.000 -0.067 0.000 0.681 258 D CB -1.347 39.484 40.800 0.052 0.000 1.070 258 D HN 0.814 nan 8.370 nan 0.000 0.432 259 E N -0.761 119.438 120.200 -0.002 0.000 2.299 259 E HA 0.656 5.007 4.350 0.001 0.000 0.265 259 E C -0.484 176.153 176.600 0.063 0.000 0.911 259 E CA -0.934 55.543 56.400 0.128 0.000 0.789 259 E CB 1.043 30.876 29.700 0.222 0.000 1.246 259 E HN 0.125 nan 8.360 nan 0.000 0.427 260 W N 0.950 122.392 121.300 0.236 0.000 2.587 260 W HA 0.462 5.122 4.660 0.001 0.000 0.324 260 W C -0.955 175.546 176.519 -0.030 0.000 1.040 260 W CA -0.360 57.101 57.345 0.192 0.000 1.222 260 W CB 0.914 30.480 29.460 0.176 0.000 1.381 260 W HN 0.422 nan 8.180 nan 0.000 0.483 261 Y N 2.098 122.554 120.300 0.259 0.000 2.576 261 Y HA 0.656 5.207 4.550 0.001 0.000 0.346 261 Y C -0.923 175.069 175.900 0.153 0.000 1.018 261 Y CA -1.421 56.778 58.100 0.164 0.000 1.050 261 Y CB 2.060 40.581 38.460 0.101 0.000 1.280 261 Y HN 0.189 nan 8.280 nan 0.000 0.474 262 L N 2.347 123.738 121.223 0.280 0.000 2.415 262 L HA 0.836 5.176 4.340 0.001 0.000 0.268 262 L C -0.633 176.408 176.870 0.285 0.000 0.984 262 L CA -0.431 54.549 54.840 0.233 0.000 0.853 262 L CB 0.825 42.998 42.059 0.189 0.000 1.215 262 L HN 0.706 nan 8.230 nan 0.000 0.419 263 A N 3.629 126.583 122.820 0.224 0.000 2.388 263 A HA 0.628 4.949 4.320 0.001 0.000 0.257 263 A C -0.690 177.030 177.584 0.227 0.000 1.095 263 A CA 0.312 52.433 52.037 0.139 0.000 0.791 263 A CB -0.116 18.919 19.000 0.058 0.000 1.029 263 A HN 1.002 nan 8.150 nan 0.000 0.489 264 H N -1.022 118.101 119.070 0.089 0.000 3.014 264 H HA 0.572 5.128 4.556 0.001 0.000 0.337 264 H C -0.922 174.460 175.328 0.089 0.000 1.320 264 H CA -1.044 55.075 56.048 0.118 0.000 1.128 264 H CB 0.172 29.998 29.762 0.107 0.000 1.862 264 H HN 0.762 nan 8.280 nan 0.000 0.536 265 L N 0.933 122.267 121.223 0.184 0.000 2.421 265 L HA 0.807 5.148 4.340 0.001 0.000 0.263 265 L C -0.233 176.757 176.870 0.199 0.000 1.122 265 L CA -0.770 54.141 54.840 0.119 0.000 0.804 265 L CB 1.214 43.374 42.059 0.168 0.000 1.150 265 L HN 0.844 nan 8.230 nan 0.000 0.457 266 V N -2.192 117.793 119.914 0.119 0.000 3.188 266 V HA 1.020 5.141 4.120 0.001 0.000 0.305 266 V C -0.101 176.064 176.094 0.118 0.000 1.232 266 V CA -0.080 62.313 62.300 0.155 0.000 1.043 266 V CB 1.192 33.093 31.823 0.131 0.000 1.068 266 V HN 1.187 nan 8.190 nan 0.000 0.439 267 G N 0.624 109.493 108.800 0.116 0.000 2.452 267 G HA2 0.712 4.673 3.960 0.001 0.000 0.324 267 G HA3 0.712 4.673 3.960 0.001 0.000 0.324 267 G C -0.929 174.080 174.900 0.182 0.000 1.214 267 G CA -1.067 44.105 45.100 0.120 0.000 0.947 267 G HN 0.783 nan 8.290 nan 0.000 0.478 268 R N 2.691 123.337 120.500 0.243 0.000 2.312 268 R HA 0.287 4.628 4.340 0.001 0.000 0.310 268 R C -2.467 174.047 176.300 0.357 0.000 1.064 268 R CA -1.478 54.805 56.100 0.306 0.000 0.983 268 R CB 2.045 32.580 30.300 0.392 0.000 1.139 268 R HN 0.401 nan 8.270 nan 0.000 0.536 269 P HA 0.005 nan 4.420 nan 0.000 0.269 269 P C 0.024 177.353 177.300 0.048 0.000 1.215 269 P CA -0.145 63.083 63.100 0.212 0.000 0.780 269 P CB 0.852 32.660 31.700 0.181 0.000 0.898 270 L N 3.440 124.695 121.223 0.052 0.000 2.483 270 L HA 0.114 4.454 4.340 0.001 0.000 0.275 270 L C -1.615 175.210 176.870 -0.074 0.000 1.220 270 L CA -1.537 53.237 54.840 -0.110 0.000 0.833 270 L CB -0.982 41.105 42.059 0.047 0.000 1.102 270 L HN 0.281 nan 8.230 nan 0.000 0.490 271 P HA -0.098 nan 4.420 nan 0.000 0.261 271 P C 0.377 177.664 177.300 -0.021 0.000 1.173 271 P CA 0.240 63.297 63.100 -0.072 0.000 0.760 271 P CB 0.643 32.297 31.700 -0.078 0.000 0.783 272 V N 2.769 122.672 119.914 -0.019 0.000 3.506 272 V HA 0.190 4.310 4.120 0.001 0.000 0.263 272 V C 1.082 177.173 176.094 -0.005 0.000 1.203 272 V CA 1.665 63.965 62.300 0.001 0.000 1.133 272 V CB -1.073 30.736 31.823 -0.023 0.000 0.802 272 V HN 1.002 nan 8.190 nan 0.000 0.459 273 G N 1.196 109.985 108.800 -0.018 0.000 2.593 273 G HA2 -0.337 3.624 3.960 0.001 0.000 0.237 273 G HA3 -0.337 3.624 3.960 0.001 0.000 0.237 273 G C 0.030 174.918 174.900 -0.021 0.000 1.312 273 G CA 0.220 45.309 45.100 -0.019 0.000 0.896 273 G HN 0.577 nan 8.290 nan 0.000 0.574 274 N N 1.774 120.463 118.700 -0.019 0.000 3.245 274 N HA 0.310 5.050 4.740 0.001 0.000 0.296 274 N C -0.094 175.404 175.510 -0.020 0.000 1.254 274 N CA 0.292 53.330 53.050 -0.021 0.000 1.190 274 N CB -0.149 38.327 38.487 -0.019 0.000 1.460 274 N HN 0.495 nan 8.380 nan 0.000 0.538 275 Q N 0.641 120.427 119.800 -0.024 0.000 2.451 275 Q HA 0.476 4.817 4.340 0.001 0.000 0.281 275 Q C -2.506 173.472 176.000 -0.036 0.000 1.099 275 Q CA -1.838 53.951 55.803 -0.023 0.000 0.806 275 Q CB 1.576 30.306 28.738 -0.013 0.000 1.419 275 Q HN 0.333 nan 8.270 nan 0.000 0.427 276 P HA -0.042 nan 4.420 nan 0.000 0.261 276 P C 0.795 178.052 177.300 -0.071 0.000 1.203 276 P CA 0.259 63.330 63.100 -0.049 0.000 0.767 276 P CB 0.517 32.191 31.700 -0.042 0.000 0.785 277 V N 4.592 124.458 119.914 -0.079 0.000 2.594 277 V HA -0.195 3.925 4.120 0.001 0.000 0.253 277 V C 1.939 177.948 176.094 -0.141 0.000 1.069 277 V CA 1.586 63.823 62.300 -0.106 0.000 1.082 277 V CB -0.582 31.183 31.823 -0.098 0.000 0.680 277 V HN 0.445 nan 8.190 nan 0.000 0.469 278 L N -0.450 120.698 121.223 -0.125 0.000 2.209 278 L HA 0.012 4.352 4.340 0.001 0.000 0.207 278 L C 2.462 179.256 176.870 -0.127 0.000 1.094 278 L CA 1.589 56.344 54.840 -0.141 0.000 0.790 278 L CB -0.429 41.563 42.059 -0.111 0.000 0.932 278 L HN 0.409 nan 8.230 nan 0.000 0.447 279 E N 0.694 120.833 120.200 -0.102 0.000 2.086 279 E HA -0.104 4.246 4.350 0.001 0.000 0.190 279 E C 0.651 177.177 176.600 -0.123 0.000 0.975 279 E CA 0.456 56.805 56.400 -0.085 0.000 0.813 279 E CB 0.352 30.020 29.700 -0.054 0.000 0.768 279 E HN 0.446 nan 8.360 nan 0.000 0.457 280 Q N 0.937 120.654 119.800 -0.138 0.000 2.563 280 Q HA 0.233 4.573 4.340 0.001 0.000 0.232 280 Q C 0.315 176.153 176.000 -0.270 0.000 1.106 280 Q CA -0.493 55.207 55.803 -0.171 0.000 0.913 280 Q CB 1.135 29.823 28.738 -0.083 0.000 1.175 280 Q HN 0.044 nan 8.270 nan 0.000 0.540 281 R N 0.723 120.953 120.500 -0.450 0.000 2.189 281 R HA 0.101 4.442 4.340 0.001 0.000 0.218 281 R C 0.726 176.625 176.300 -0.668 0.000 1.074 281 R CA 0.790 56.443 56.100 -0.746 0.000 0.991 281 R CB 0.203 29.658 30.300 -1.409 0.000 0.883 281 R HN 0.728 nan 8.270 nan 0.000 0.457 282 G N -0.648 107.876 108.800 -0.460 0.000 2.326 282 G HA2 0.003 3.964 3.960 0.001 0.000 0.413 282 G HA3 0.003 3.964 3.960 0.001 0.000 0.413 282 G C -1.861 172.955 174.900 -0.141 0.000 1.444 282 G CA -0.986 44.021 45.100 -0.156 0.000 1.002 282 G HN 0.036 nan 8.290 nan 0.000 0.649 283 Y N -0.780 119.615 120.300 0.158 0.000 2.352 283 Y HA 0.560 5.111 4.550 0.001 0.000 0.339 283 Y C 0.612 176.637 175.900 0.207 0.000 0.992 283 Y CA -0.609 57.595 58.100 0.173 0.000 1.100 283 Y CB 2.179 40.708 38.460 0.115 0.000 1.192 283 Y HN 0.662 nan 8.280 nan 0.000 0.458 284 C N 5.790 125.300 119.300 0.351 0.000 2.357 284 C HA 0.219 4.679 4.460 0.001 0.000 0.300 284 C C -1.241 173.918 174.990 0.281 0.000 1.074 284 C CA -1.410 57.803 59.018 0.325 0.000 1.566 284 C CB 0.029 27.920 27.740 0.251 0.000 1.791 284 C HN 0.665 nan 8.230 nan 0.000 0.415 285 P HA -0.053 nan 4.420 nan 0.000 0.226 285 P C 0.885 178.233 177.300 0.080 0.000 1.153 285 P CA 1.141 64.325 63.100 0.140 0.000 0.777 285 P CB 0.243 32.045 31.700 0.170 0.000 0.794 286 L N -1.413 119.900 121.223 0.150 0.000 2.627 286 L HA 0.223 4.564 4.340 0.001 0.000 0.232 286 L C 1.572 178.495 176.870 0.088 0.000 1.150 286 L CA 0.275 55.153 54.840 0.063 0.000 0.917 286 L CB -1.199 40.833 42.059 -0.045 0.000 1.104 286 L HN 0.089 nan 8.230 nan 0.000 0.445 287 G N 1.503 110.384 108.800 0.135 0.000 2.547 287 G HA2 -0.318 3.643 3.960 0.001 0.000 0.271 287 G HA3 -0.318 3.643 3.960 0.001 0.000 0.271 287 G C -0.020 174.970 174.900 0.150 0.000 1.209 287 G CA -0.239 44.955 45.100 0.156 0.000 0.959 287 G HN 0.394 nan 8.290 nan 0.000 0.563 288 R N 1.183 121.781 120.500 0.163 0.000 2.338 288 R HA 0.535 4.876 4.340 0.001 0.000 0.317 288 R C 0.059 176.416 176.300 0.095 0.000 0.968 288 R CA -0.386 55.788 56.100 0.123 0.000 0.849 288 R CB 1.454 31.821 30.300 0.113 0.000 1.128 288 R HN 0.639 nan 8.270 nan 0.000 0.448 289 E N 0.666 120.892 120.200 0.043 0.000 2.259 289 E HA 0.333 4.683 4.350 0.001 0.000 0.257 289 E C -0.568 175.980 176.600 -0.085 0.000 0.998 289 E CA -0.837 55.544 56.400 -0.032 0.000 0.866 289 E CB 1.728 31.409 29.700 -0.031 0.000 1.220 289 E HN 0.272 nan 8.360 nan 0.000 0.415 290 T N 0.999 115.448 114.554 -0.176 0.000 2.771 290 T HA 0.419 4.769 4.350 0.001 0.000 0.281 290 T C -0.568 173.955 174.700 -0.295 0.000 0.982 290 T CA -0.448 61.503 62.100 -0.248 0.000 0.978 290 T CB 1.131 69.808 68.868 -0.319 0.000 0.930 290 T HN 0.252 nan 8.240 nan 0.000 0.447 291 S N 2.345 117.805 115.700 -0.400 0.000 2.726 291 S HA 0.778 5.249 4.470 0.001 0.000 0.308 291 S C -0.889 173.502 174.600 -0.348 0.000 1.115 291 S CA -0.773 57.203 58.200 -0.373 0.000 0.965 291 S CB 1.440 64.429 63.200 -0.352 0.000 1.145 291 S HN 0.695 nan 8.310 nan 0.000 0.532 292 I N 1.338 121.859 120.570 -0.083 0.000 2.607 292 I HA 0.391 4.561 4.170 0.001 0.000 0.290 292 I C -1.562 174.705 176.117 0.250 0.000 1.129 292 I CA -0.469 60.900 61.300 0.116 0.000 1.042 292 I CB 1.666 39.741 38.000 0.125 0.000 1.242 292 I HN 0.435 nan 8.210 nan 0.000 0.421 293 Q N 5.842 125.824 119.800 0.304 0.000 2.297 293 Q HA 0.547 4.888 4.340 0.001 0.000 0.268 293 Q C -0.852 175.187 176.000 0.064 0.000 1.045 293 Q CA -0.796 55.127 55.803 0.199 0.000 0.861 293 Q CB 2.094 30.916 28.738 0.140 0.000 1.344 293 Q HN 0.596 nan 8.270 nan 0.000 0.452 294 R N 0.639 121.064 120.500 -0.124 0.000 2.539 294 R HA 0.435 4.776 4.340 0.001 0.000 0.275 294 R C -0.024 176.132 176.300 -0.240 0.000 1.077 294 R CA -0.332 55.500 56.100 -0.446 0.000 1.097 294 R CB 0.653 30.737 30.300 -0.360 0.000 1.018 294 R HN 0.419 nan 8.270 nan 0.000 0.483 295 I N 2.478 122.904 120.570 -0.240 0.000 2.493 295 I HA 0.219 4.390 4.170 0.001 0.000 0.298 295 I C 0.291 176.284 176.117 -0.206 0.000 0.998 295 I CA -0.478 60.691 61.300 -0.218 0.000 1.137 295 I CB 1.823 39.691 38.000 -0.220 0.000 1.310 295 I HN 0.738 nan 8.210 nan 0.000 0.445 296 E N 4.148 124.178 120.200 -0.284 0.000 2.336 296 E HA 0.511 4.861 4.350 0.001 0.000 0.267 296 E C -1.993 174.373 176.600 -0.390 0.000 0.906 296 E CA -0.824 55.466 56.400 -0.183 0.000 0.781 296 E CB 1.644 31.308 29.700 -0.060 0.000 1.261 296 E HN 0.338 nan 8.360 nan 0.000 0.436 297 W N 1.178 122.398 121.300 -0.133 0.000 2.478 297 W HA 0.515 5.176 4.660 0.001 0.000 0.318 297 W C -1.060 175.425 176.519 -0.057 0.000 1.062 297 W CA -0.575 56.682 57.345 -0.146 0.000 1.210 297 W CB 1.955 31.276 29.460 -0.232 0.000 1.325 297 W HN 0.235 nan 8.180 nan 0.000 0.496 298 V N 4.001 124.023 119.914 0.180 0.000 2.524 298 V HA 0.188 4.309 4.120 0.001 0.000 0.297 298 V C -0.452 175.764 176.094 0.203 0.000 1.035 298 V CA -1.176 61.214 62.300 0.150 0.000 0.867 298 V CB 1.558 33.436 31.823 0.091 0.000 1.004 298 V HN 0.700 nan 8.190 nan 0.000 0.426 299 D N 3.869 124.364 120.400 0.159 0.000 2.772 299 D HA -0.193 4.448 4.640 0.001 0.000 0.233 299 D C 0.735 177.063 176.300 0.046 0.000 1.143 299 D CA 1.130 55.212 54.000 0.135 0.000 0.700 299 D CB -0.806 40.119 40.800 0.208 0.000 1.076 299 D HN 0.865 nan 8.370 nan 0.000 0.430 300 N N -2.091 116.663 118.700 0.089 0.000 2.741 300 N HA -0.254 4.487 4.740 0.001 0.000 0.250 300 N C -0.626 174.879 175.510 -0.008 0.000 1.115 300 N CA 1.353 54.433 53.050 0.050 0.000 0.724 300 N CB -1.498 36.925 38.487 -0.107 0.000 1.090 300 N HN 0.568 nan 8.380 nan 0.000 0.558 301 W N 0.686 122.107 121.300 0.200 0.000 2.632 301 W HA 0.458 5.119 4.660 0.001 0.000 0.328 301 W C -2.017 174.322 176.519 -0.300 0.000 1.044 301 W CA -1.762 55.590 57.345 0.012 0.000 1.225 301 W CB 1.532 30.961 29.460 -0.052 0.000 1.396 301 W HN -0.148 nan 8.180 nan 0.000 0.499 302 P HA 0.360 nan 4.420 nan 0.000 0.277 302 P C -0.653 176.366 177.300 -0.468 0.000 1.240 302 P CA -0.338 62.140 63.100 -1.036 0.000 0.798 302 P CB 1.162 32.161 31.700 -1.169 0.000 0.979 303 R N 0.784 121.022 120.500 -0.437 0.000 2.626 303 R HA 0.378 4.719 4.340 0.001 0.000 0.274 303 R C -1.139 175.032 176.300 -0.215 0.000 1.031 303 R CA -1.097 54.855 56.100 -0.246 0.000 0.898 303 R CB 1.604 31.804 30.300 -0.167 0.000 1.222 303 R HN 0.207 nan 8.270 nan 0.000 0.455 304 V N 3.066 122.891 119.914 -0.149 0.000 2.470 304 V HA 0.085 4.206 4.120 0.001 0.000 0.276 304 V C 0.728 176.772 176.094 -0.084 0.000 1.040 304 V CA -0.573 61.662 62.300 -0.108 0.000 1.008 304 V CB 1.166 32.940 31.823 -0.081 0.000 0.990 304 V HN 0.391 nan 8.190 nan 0.000 0.477 305 V N 5.588 125.453 119.914 -0.082 0.000 2.493 305 V HA 0.368 4.488 4.120 0.001 0.000 0.292 305 V C 1.444 177.523 176.094 -0.026 0.000 1.016 305 V CA 1.443 63.710 62.300 -0.055 0.000 1.097 305 V CB 0.028 31.816 31.823 -0.058 0.000 0.947 305 V HN 1.286 nan 8.190 nan 0.000 0.479 306 G N 3.119 111.908 108.800 -0.017 0.000 2.175 306 G HA2 0.208 4.168 3.960 0.001 0.000 0.244 306 G HA3 0.208 4.168 3.960 0.001 0.000 0.244 306 G C 0.670 175.572 174.900 0.002 0.000 0.982 306 G CA -0.160 44.939 45.100 -0.002 0.000 0.641 306 G HN 2.396 nan 8.290 nan 0.000 0.527 307 G N -1.267 107.527 108.800 -0.009 0.000 2.525 307 G HA2 0.259 4.219 3.960 0.001 0.000 0.685 307 G HA3 0.259 4.219 3.960 0.001 0.000 0.685 307 G C 0.317 175.219 174.900 0.003 0.000 1.285 307 G CA 0.381 45.481 45.100 0.001 0.000 0.849 307 G HN 0.681 nan 8.290 nan 0.000 0.653 308 K N 0.344 120.752 120.400 0.013 0.000 2.280 308 K HA -0.160 4.160 4.320 0.001 0.000 0.202 308 K C 2.613 179.239 176.600 0.044 0.000 1.047 308 K CA 1.716 58.013 56.287 0.015 0.000 0.942 308 K CB -0.030 32.493 32.500 0.038 0.000 0.739 308 K HN 0.632 nan 8.250 nan 0.000 0.457 309 Q N 1.054 120.904 119.800 0.084 0.000 2.364 309 Q HA -0.063 4.278 4.340 0.001 0.000 0.207 309 Q C 0.589 176.602 176.000 0.021 0.000 0.970 309 Q CA 1.411 57.240 55.803 0.044 0.000 0.888 309 Q CB -0.494 28.249 28.738 0.007 0.000 0.951 309 Q HN 0.209 nan 8.270 nan 0.000 0.469 310 G N 0.684 109.494 108.800 0.017 0.000 2.850 310 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 310 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 310 G C -0.813 174.135 174.900 0.081 0.000 1.164 310 G CA -0.018 45.112 45.100 0.049 0.000 0.826 310 G HN 0.359 nan 8.290 nan 0.000 0.586 311 S N 0.729 116.485 115.700 0.093 0.000 2.608 311 S HA 0.588 5.059 4.470 0.001 0.000 0.291 311 S C 1.534 176.193 174.600 0.098 0.000 1.146 311 S CA -0.265 57.984 58.200 0.082 0.000 1.043 311 S CB 2.060 65.300 63.200 0.066 0.000 1.037 311 S HN 1.012 nan 8.310 nan 0.000 0.520 312 V N 1.597 121.561 119.914 0.082 0.000 2.283 312 V HA -0.043 4.078 4.120 0.001 0.000 0.243 312 V C 0.607 176.749 176.094 0.080 0.000 1.039 312 V CA 1.213 63.562 62.300 0.082 0.000 1.016 312 V CB -0.347 31.519 31.823 0.072 0.000 0.650 312 V HN 0.701 nan 8.190 nan 0.000 0.449 313 N N 0.819 119.562 118.700 0.072 0.000 2.457 313 N HA 0.411 5.151 4.740 0.001 0.000 0.250 313 N C -0.996 174.562 175.510 0.079 0.000 0.982 313 N CA 0.101 53.194 53.050 0.071 0.000 0.941 313 N CB 2.084 40.606 38.487 0.058 0.000 1.120 313 N HN 0.072 nan 8.380 nan 0.000 0.505 314 V N 1.467 121.441 119.914 0.100 0.000 2.495 314 V HA 0.187 4.308 4.120 0.001 0.000 0.298 314 V C 0.464 176.640 176.094 0.138 0.000 1.031 314 V CA -0.964 61.409 62.300 0.123 0.000 0.871 314 V CB 2.174 34.097 31.823 0.166 0.000 0.988 314 V HN 0.575 nan 8.190 nan 0.000 0.432 315 E N 3.150 123.425 120.200 0.126 0.000 2.465 315 E HA 0.324 4.675 4.350 0.001 0.000 0.260 315 E C 0.328 177.048 176.600 0.199 0.000 0.980 315 E CA 0.019 56.494 56.400 0.125 0.000 0.927 315 E CB 0.820 30.580 29.700 0.099 0.000 0.934 315 E HN 0.880 nan 8.360 nan 0.000 0.459 316 A N 5.777 128.672 122.820 0.125 0.000 2.346 316 A HA 0.376 4.697 4.320 0.001 0.000 0.252 316 A C -2.142 175.497 177.584 0.093 0.000 1.089 316 A CA -1.156 50.923 52.037 0.070 0.000 0.797 316 A CB 0.030 19.028 19.000 -0.002 0.000 1.047 316 A HN 0.623 nan 8.150 nan 0.000 0.494 317 P HA 0.217 nan 4.420 nan 0.000 0.276 317 P C -0.906 176.369 177.300 -0.042 0.000 1.261 317 P CA -0.465 62.629 63.100 -0.011 0.000 0.800 317 P CB 0.432 31.996 31.700 -0.227 0.000 1.066 318 K N 1.496 121.874 120.400 -0.037 0.000 2.480 318 K HA 0.359 4.679 4.320 0.001 0.000 0.241 318 K C -0.048 176.509 176.600 -0.072 0.000 1.261 318 K CA 0.053 56.315 56.287 -0.042 0.000 1.193 318 K CB -1.307 31.178 32.500 -0.025 0.000 1.598 318 K HN 0.453 nan 8.250 nan 0.000 0.278 319 I N 1.776 122.301 120.570 -0.075 0.000 2.569 319 I HA 0.245 4.416 4.170 0.001 0.000 0.290 319 I C -2.272 173.811 176.117 -0.057 0.000 1.088 319 I CA -2.472 58.796 61.300 -0.053 0.000 1.047 319 I CB 2.289 40.253 38.000 -0.060 0.000 1.237 319 I HN 0.052 nan 8.210 nan 0.000 0.421 320 P HA 0.073 nan 4.420 nan 0.000 0.268 320 P C -0.452 176.783 177.300 -0.107 0.000 1.205 320 P CA -0.229 62.831 63.100 -0.066 0.000 0.771 320 P CB 0.541 32.209 31.700 -0.054 0.000 0.858 321 E N 1.090 121.214 120.200 -0.126 0.000 2.414 321 E HA 0.188 4.539 4.350 0.001 0.000 0.263 321 E C -1.001 175.447 176.600 -0.254 0.000 1.000 321 E CA -0.143 56.149 56.400 -0.179 0.000 0.914 321 E CB 0.386 29.991 29.700 -0.157 0.000 0.948 321 E HN 0.107 nan 8.360 nan 0.000 0.444 322 V N 5.669 125.355 119.914 -0.380 0.000 2.419 322 V HA 0.234 4.354 4.120 0.001 0.000 0.287 322 V C -0.313 175.220 176.094 -0.935 0.000 1.017 322 V CA -0.821 61.109 62.300 -0.616 0.000 0.844 322 V CB 1.497 32.915 31.823 -0.674 0.000 1.011 322 V HN 0.620 nan 8.190 nan 0.000 0.429 323 K N 3.190 123.123 120.400 -0.778 0.000 2.087 323 K HA 0.568 4.888 4.320 0.001 0.000 0.255 323 K C -1.148 174.905 176.600 -0.911 0.000 0.988 323 K CA -0.399 55.457 56.287 -0.719 0.000 0.915 323 K CB 1.699 33.994 32.500 -0.341 0.000 1.043 323 K HN 0.547 nan 8.250 nan 0.000 0.457 324 W N 0.576 121.771 121.300 -0.174 0.000 2.706 324 W HA 0.253 4.914 4.660 0.001 0.000 0.346 324 W C 0.241 176.692 176.519 -0.113 0.000 1.071 324 W CA -0.800 56.413 57.345 -0.221 0.000 1.206 324 W CB 1.051 30.298 29.460 -0.355 0.000 1.413 324 W HN 0.431 nan 8.180 nan 0.000 0.542 325 E N 1.747 122.058 120.200 0.185 0.000 2.404 325 E HA 0.064 4.415 4.350 0.001 0.000 0.261 325 E C 0.030 176.695 176.600 0.107 0.000 1.074 325 E CA 0.042 56.501 56.400 0.098 0.000 0.917 325 E CB 0.508 30.259 29.700 0.085 0.000 0.965 325 E HN 0.115 nan 8.360 nan 0.000 0.433 326 K N 0.368 120.780 120.400 0.020 0.000 2.469 326 K HA -0.014 4.307 4.320 0.001 0.000 0.274 326 K C 0.703 177.298 176.600 -0.008 0.000 0.983 326 K CA 0.812 57.074 56.287 -0.042 0.000 0.974 326 K CB 0.432 32.792 32.500 -0.234 0.000 0.913 326 K HN 0.672 nan 8.250 nan 0.000 0.493 327 T N -0.502 114.089 114.554 0.061 0.000 3.122 327 T HA 0.075 4.426 4.350 0.001 0.000 0.250 327 T C -0.114 174.686 174.700 0.165 0.000 1.067 327 T CA -0.069 62.104 62.100 0.121 0.000 0.966 327 T CB -0.321 68.633 68.868 0.144 0.000 1.002 327 T HN 0.554 nan 8.240 nan 0.000 0.542 328 Y N -1.612 118.687 120.300 -0.001 0.000 2.625 328 Y HA 0.710 5.261 4.550 0.001 0.000 0.338 328 Y C -1.536 174.371 175.900 0.011 0.000 1.123 328 Y CA -2.166 55.921 58.100 -0.021 0.000 1.046 328 Y CB 0.619 39.025 38.460 -0.089 0.000 1.299 328 Y HN -0.186 nan 8.280 nan 0.000 0.464 329 D N 2.086 122.512 120.400 0.044 0.000 2.264 329 D HA 0.111 4.752 4.640 0.001 0.000 0.250 329 D C 0.440 176.824 176.300 0.141 0.000 1.113 329 D CA -0.101 53.898 54.000 -0.003 0.000 0.871 329 D CB 1.856 42.682 40.800 0.043 0.000 1.167 329 D HN 0.844 nan 8.370 nan 0.000 0.447 330 E N 1.231 121.459 120.200 0.047 0.000 2.114 330 E HA -0.214 4.136 4.350 0.001 0.000 0.199 330 E C 0.602 177.305 176.600 0.172 0.000 1.008 330 E CA 1.224 57.733 56.400 0.182 0.000 0.810 330 E CB 0.182 29.917 29.700 0.059 0.000 0.739 330 E HN 0.266 nan 8.360 nan 0.000 0.456 331 K N 1.489 121.941 120.400 0.086 0.000 2.367 331 K HA 0.053 4.374 4.320 0.001 0.000 0.263 331 K C -1.388 175.250 176.600 0.064 0.000 1.000 331 K CA -0.420 55.903 56.287 0.059 0.000 0.891 331 K CB 1.184 33.660 32.500 -0.040 0.000 1.117 331 K HN -0.236 nan 8.250 nan 0.000 0.443 332 D N 3.592 124.042 120.400 0.083 0.000 2.359 332 D HA 0.128 4.769 4.640 0.001 0.000 0.230 332 D C -0.353 175.842 176.300 -0.175 0.000 1.118 332 D CA -0.216 53.766 54.000 -0.030 0.000 0.844 332 D CB 0.922 41.707 40.800 -0.025 0.000 1.059 332 D HN 0.635 nan 8.370 nan 0.000 0.493 333 N N 2.756 121.427 118.700 -0.048 0.000 2.383 333 N HA 0.049 4.790 4.740 0.001 0.000 0.192 333 N C -0.307 175.298 175.510 0.158 0.000 1.141 333 N CA -0.220 52.861 53.050 0.051 0.000 0.851 333 N CB -0.130 38.408 38.487 0.084 0.000 0.976 333 N HN 0.332 nan 8.380 nan 0.000 0.465 334 F N 0.050 120.127 119.950 0.211 0.000 3.067 334 F HA -0.262 4.266 4.527 0.001 0.000 0.279 334 F C 0.458 176.334 175.800 0.127 0.000 0.945 334 F CA 0.137 58.238 58.000 0.169 0.000 0.948 334 F CB -1.856 37.241 39.000 0.161 0.000 0.898 334 F HN 0.263 nan 8.300 nan 0.000 0.746 335 D N -1.135 119.414 120.400 0.248 0.000 2.354 335 D HA 0.039 4.680 4.640 0.001 0.000 0.209 335 D C 1.321 177.710 176.300 0.149 0.000 1.015 335 D CA 0.873 54.976 54.000 0.172 0.000 0.867 335 D CB 0.397 41.271 40.800 0.123 0.000 0.933 335 D HN 0.336 nan 8.370 nan 0.000 0.520 336 S N 0.942 116.743 115.700 0.170 0.000 2.617 336 S HA 0.143 4.614 4.470 0.001 0.000 0.283 336 S C 0.516 175.201 174.600 0.143 0.000 1.189 336 S CA -0.685 57.599 58.200 0.139 0.000 1.036 336 S CB 1.590 64.870 63.200 0.134 0.000 1.014 336 S HN -0.031 nan 8.310 nan 0.000 0.522 337 D N 2.034 122.497 120.400 0.105 0.000 2.340 337 D HA 0.081 4.721 4.640 0.001 0.000 0.220 337 D C 0.269 176.620 176.300 0.084 0.000 1.039 337 D CA 0.291 54.344 54.000 0.088 0.000 0.866 337 D CB 0.005 40.845 40.800 0.067 0.000 0.913 337 D HN 0.343 nan 8.370 nan 0.000 0.523 338 K N 0.923 121.383 120.400 0.100 0.000 2.240 338 K HA 0.234 4.555 4.320 0.001 0.000 0.271 338 K C -0.744 175.942 176.600 0.142 0.000 1.018 338 K CA -0.989 55.358 56.287 0.098 0.000 0.874 338 K CB 1.044 33.595 32.500 0.084 0.000 1.098 338 K HN 0.020 nan 8.250 nan 0.000 0.458 339 L N 4.588 125.892 121.223 0.136 0.000 2.490 339 L HA 0.036 4.377 4.340 0.001 0.000 0.274 339 L C 0.510 177.530 176.870 0.251 0.000 1.201 339 L CA 0.533 55.497 54.840 0.207 0.000 0.869 339 L CB 0.306 42.436 42.059 0.118 0.000 1.123 339 L HN 0.680 nan 8.230 nan 0.000 0.484 340 N N 3.797 122.725 118.700 0.381 0.000 2.407 340 N HA -0.140 4.601 4.740 0.001 0.000 0.250 340 N C 1.304 176.877 175.510 0.105 0.000 1.236 340 N CA 0.274 53.448 53.050 0.206 0.000 0.879 340 N CB 0.497 39.036 38.487 0.088 0.000 1.088 340 N HN 0.854 nan 8.380 nan 0.000 0.450 341 I N 3.221 123.816 120.570 0.041 0.000 2.567 341 I HA -0.246 3.924 4.170 0.001 0.000 0.257 341 I C 1.423 177.523 176.117 -0.028 0.000 1.184 341 I CA 1.008 62.326 61.300 0.029 0.000 1.451 341 I CB -0.059 37.966 38.000 0.041 0.000 1.089 341 I HN 0.545 nan 8.210 nan 0.000 0.441 342 N N 0.215 118.820 118.700 -0.157 0.000 2.515 342 N HA -0.036 4.705 4.740 0.001 0.000 0.185 342 N C -0.156 175.139 175.510 -0.359 0.000 1.109 342 N CA 0.437 53.305 53.050 -0.303 0.000 0.903 342 N CB 0.106 38.295 38.487 -0.495 0.000 0.969 342 N HN 0.157 nan 8.380 nan 0.000 0.450 343 F N 1.507 121.360 119.950 -0.162 0.000 2.396 343 F HA 0.319 4.846 4.527 0.001 0.000 0.343 343 F C 0.819 176.522 175.800 -0.161 0.000 1.104 343 F CA -0.323 57.566 58.000 -0.184 0.000 1.161 343 F CB 0.962 39.868 39.000 -0.157 0.000 1.146 343 F HN -0.237 nan 8.300 nan 0.000 0.522 344 Q N 0.810 120.666 119.800 0.093 0.000 2.528 344 Q HA 0.685 5.025 4.340 0.001 0.000 0.289 344 Q C -0.980 175.090 176.000 0.117 0.000 1.091 344 Q CA -1.053 54.801 55.803 0.085 0.000 0.797 344 Q CB 2.731 31.554 28.738 0.142 0.000 1.466 344 Q HN 0.735 nan 8.270 nan 0.000 0.436 345 S N -0.404 115.383 115.700 0.144 0.000 2.709 345 S HA 0.656 5.127 4.470 0.001 0.000 0.302 345 S C -0.754 173.778 174.600 -0.112 0.000 1.127 345 S CA -0.890 57.296 58.200 -0.024 0.000 0.905 345 S CB 0.698 63.846 63.200 -0.088 0.000 1.151 345 S HN 0.481 nan 8.310 nan 0.000 0.510 346 L N 1.957 122.951 121.223 -0.381 0.000 2.281 346 L HA 0.521 4.861 4.340 0.001 0.000 0.285 346 L C 1.192 177.886 176.870 -0.294 0.000 1.074 346 L CA -0.382 54.135 54.840 -0.538 0.000 0.817 346 L CB 0.329 42.029 42.059 -0.598 0.000 1.168 346 L HN 0.934 nan 8.230 nan 0.000 0.434 347 R N 1.333 121.708 120.500 -0.209 0.000 2.902 347 R HA -0.236 4.105 4.340 0.001 0.000 0.237 347 R C 0.035 176.176 176.300 -0.265 0.000 0.777 347 R CA 2.035 58.041 56.100 -0.156 0.000 1.747 347 R CB -1.243 28.928 30.300 -0.215 0.000 1.248 347 R HN 0.734 nan 8.270 nan 0.000 0.577 348 I N -1.651 118.637 120.570 -0.472 0.000 2.934 348 I HA 0.636 4.806 4.170 0.001 0.000 0.306 348 I C -2.711 172.759 176.117 -1.078 0.000 1.110 348 I CA -2.935 57.891 61.300 -0.790 0.000 1.019 348 I CB 2.376 40.138 38.000 -0.397 0.000 1.227 348 I HN -0.275 nan 8.210 nan 0.000 0.434 349 P HA 0.209 nan 4.420 nan 0.000 0.268 349 P C -0.640 176.502 177.300 -0.264 0.000 1.205 349 P CA 0.044 62.797 63.100 -0.579 0.000 0.771 349 P CB 0.560 32.099 31.700 -0.268 0.000 0.858 350 L N 2.104 123.261 121.223 -0.109 0.000 2.426 350 L HA 0.301 4.642 4.340 0.001 0.000 0.271 350 L C 1.431 178.269 176.870 -0.053 0.000 1.169 350 L CA 0.214 55.008 54.840 -0.076 0.000 0.836 350 L CB 0.257 42.289 42.059 -0.046 0.000 1.112 350 L HN 0.494 nan 8.230 nan 0.000 0.465 351 T N -2.607 111.918 114.554 -0.047 0.000 2.910 351 T HA 0.275 4.626 4.350 0.001 0.000 0.287 351 T C 0.739 175.434 174.700 -0.009 0.000 1.050 351 T CA -0.883 61.198 62.100 -0.033 0.000 1.011 351 T CB 1.578 70.416 68.868 -0.050 0.000 1.195 351 T HN 0.472 nan 8.240 nan 0.000 0.540 352 E N 0.693 120.888 120.200 -0.008 0.000 2.267 352 E HA -0.122 4.228 4.350 0.001 0.000 0.197 352 E C 1.485 178.069 176.600 -0.028 0.000 0.998 352 E CA 0.887 57.296 56.400 0.015 0.000 0.830 352 E CB -0.254 29.442 29.700 -0.006 0.000 0.751 352 E HN 0.509 nan 8.360 nan 0.000 0.491 353 N N 0.096 118.736 118.700 -0.101 0.000 2.457 353 N HA 0.007 4.748 4.740 0.001 0.000 0.180 353 N C 1.740 177.203 175.510 -0.078 0.000 1.050 353 N CA 0.476 53.394 53.050 -0.221 0.000 0.906 353 N CB 0.255 38.642 38.487 -0.166 0.000 0.968 353 N HN 0.288 nan 8.380 nan 0.000 0.445 354 I N -0.630 119.976 120.570 0.061 0.000 3.039 354 I HA 0.196 4.367 4.170 0.001 0.000 0.270 354 I C 0.500 176.745 176.117 0.213 0.000 1.150 354 I CA 0.087 61.462 61.300 0.126 0.000 1.448 354 I CB 0.290 38.300 38.000 0.017 0.000 1.197 354 I HN -0.100 nan 8.210 nan 0.000 0.450 355 A N -0.024 122.884 122.820 0.147 0.000 2.520 355 A HA 0.744 5.064 4.320 0.001 0.000 0.298 355 A C -0.818 176.807 177.584 0.068 0.000 1.051 355 A CA -0.334 51.728 52.037 0.042 0.000 0.690 355 A CB 1.816 20.767 19.000 -0.082 0.000 1.281 355 A HN -0.012 nan 8.150 nan 0.000 0.402 356 S N 1.147 116.859 115.700 0.021 0.000 2.548 356 S HA 0.594 5.065 4.470 0.001 0.000 0.276 356 S C -0.290 174.289 174.600 -0.035 0.000 1.129 356 S CA -0.518 57.708 58.200 0.044 0.000 0.931 356 S CB 1.047 64.352 63.200 0.174 0.000 1.068 356 S HN 0.679 nan 8.310 nan 0.000 0.480 357 L N 3.952 125.166 121.223 -0.014 0.000 2.616 357 L HA 0.393 4.734 4.340 0.001 0.000 0.229 357 L C 1.799 178.690 176.870 0.036 0.000 1.110 357 L CA 0.175 55.011 54.840 -0.008 0.000 0.884 357 L CB 0.072 42.141 42.059 0.016 0.000 1.115 357 L HN 0.591 nan 8.230 nan 0.000 0.481 358 K N -0.159 120.268 120.400 0.044 0.000 2.308 358 K HA 0.183 4.504 4.320 0.001 0.000 0.197 358 K C 2.197 178.833 176.600 0.059 0.000 1.049 358 K CA 0.704 57.023 56.287 0.053 0.000 0.991 358 K CB 0.162 32.692 32.500 0.050 0.000 0.836 358 K HN 0.170 nan 8.250 nan 0.000 0.500 359 A N 2.007 124.869 122.820 0.071 0.000 1.892 359 A HA -0.168 4.152 4.320 0.001 0.000 0.218 359 A C 1.116 178.737 177.584 0.062 0.000 1.188 359 A CA 1.426 53.513 52.037 0.084 0.000 0.631 359 A CB -0.097 18.979 19.000 0.126 0.000 0.822 359 A HN 0.154 nan 8.150 nan 0.000 0.447 360 K N -0.354 120.076 120.400 0.051 0.000 2.640 360 K HA 0.336 4.657 4.320 0.001 0.000 0.245 360 K C -1.029 175.615 176.600 0.074 0.000 0.962 360 K CA -0.667 55.656 56.287 0.060 0.000 0.896 360 K CB 0.968 33.504 32.500 0.060 0.000 1.147 360 K HN 0.088 nan 8.250 nan 0.000 0.445 361 K N 2.104 122.550 120.400 0.076 0.000 2.489 361 K HA 0.095 4.416 4.320 0.001 0.000 0.278 361 K C 0.840 177.507 176.600 0.111 0.000 1.000 361 K CA 1.980 58.319 56.287 0.088 0.000 1.012 361 K CB 0.303 32.849 32.500 0.076 0.000 0.903 361 K HN 0.773 nan 8.250 nan 0.000 0.485 362 G N 2.699 111.584 108.800 0.141 0.000 2.179 362 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 362 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 362 G C -0.314 174.727 174.900 0.235 0.000 0.977 362 G CA 0.233 45.441 45.100 0.180 0.000 0.641 362 G HN 0.703 nan 8.290 nan 0.000 0.533 363 N N -0.636 118.180 118.700 0.194 0.000 2.240 363 N HA 0.549 5.289 4.740 0.001 0.000 0.302 363 N C -1.272 174.235 175.510 -0.005 0.000 1.106 363 N CA -0.817 52.343 53.050 0.183 0.000 0.778 363 N CB 2.201 40.779 38.487 0.153 0.000 1.431 363 N HN 0.128 nan 8.380 nan 0.000 0.479 364 L N 1.961 123.032 121.223 -0.253 0.000 2.260 364 L HA 0.316 4.656 4.340 0.001 0.000 0.289 364 L C 0.188 176.955 176.870 -0.173 0.000 1.057 364 L CA -0.154 54.399 54.840 -0.479 0.000 0.811 364 L CB 0.204 41.585 42.059 -1.131 0.000 1.184 364 L HN 0.476 nan 8.230 nan 0.000 0.429 365 R N 5.765 126.150 120.500 -0.192 0.000 2.207 365 R HA 0.529 4.870 4.340 0.001 0.000 0.334 365 R C -1.501 174.576 176.300 -0.372 0.000 1.013 365 R CA -0.469 55.468 56.100 -0.273 0.000 0.858 365 R CB 0.472 30.542 30.300 -0.384 0.000 1.094 365 R HN 0.737 nan 8.270 nan 0.000 0.457 366 L N 5.814 126.889 121.223 -0.247 0.000 2.287 366 L HA 0.372 4.713 4.340 0.001 0.000 0.287 366 L C -0.951 175.782 176.870 -0.228 0.000 1.022 366 L CA -0.964 53.769 54.840 -0.178 0.000 0.814 366 L CB 1.213 43.260 42.059 -0.020 0.000 1.217 366 L HN 0.630 nan 8.230 nan 0.000 0.420 367 Y N 1.319 121.619 120.300 -0.001 0.000 2.367 367 Y HA 0.326 4.876 4.550 0.001 0.000 0.342 367 Y C 1.232 177.133 175.900 0.001 0.000 0.979 367 Y CA -0.500 57.604 58.100 0.008 0.000 1.161 367 Y CB 1.236 39.692 38.460 -0.007 0.000 1.155 367 Y HN 0.663 nan 8.280 nan 0.000 0.503 368 G N 4.464 113.351 108.800 0.145 0.000 2.224 368 G HA2 0.142 4.103 3.960 0.001 0.000 0.239 368 G HA3 0.142 4.103 3.960 0.001 0.000 0.239 368 G C 0.183 175.119 174.900 0.060 0.000 1.240 368 G CA -0.280 44.868 45.100 0.081 0.000 0.896 368 G HN 0.479 nan 8.290 nan 0.000 0.496 369 K N 1.619 122.033 120.400 0.024 0.000 1.908 369 K HA 0.297 4.618 4.320 0.001 0.000 0.286 369 K C 0.489 177.088 176.600 -0.002 0.000 0.951 369 K CA -0.658 55.636 56.287 0.011 0.000 0.966 369 K CB 0.147 32.651 32.500 0.008 0.000 3.230 369 K HN 0.632 nan 8.250 nan 0.000 1.118 370 E N 1.457 121.656 120.200 -0.002 0.000 2.369 370 E HA 0.125 4.475 4.350 0.001 0.000 0.255 370 E C 0.065 176.650 176.600 -0.025 0.000 1.172 370 E CA -0.275 56.126 56.400 0.002 0.000 0.932 370 E CB 0.620 30.341 29.700 0.034 0.000 1.040 370 E HN 0.487 nan 8.360 nan 0.000 0.454 371 S N 0.476 116.168 115.700 -0.014 0.000 2.606 371 S HA 0.033 4.504 4.470 0.001 0.000 0.257 371 S C 1.052 175.592 174.600 -0.099 0.000 1.327 371 S CA -0.481 57.688 58.200 -0.053 0.000 0.984 371 S CB 0.319 63.521 63.200 0.003 0.000 0.941 371 S HN 0.534 nan 8.310 nan 0.000 0.576 372 L N 0.805 121.881 121.223 -0.244 0.000 2.549 372 L HA -0.025 4.316 4.340 0.001 0.000 0.229 372 L C 2.303 179.162 176.870 -0.018 0.000 1.158 372 L CA 1.260 55.860 54.840 -0.400 0.000 0.842 372 L CB -0.898 40.473 42.059 -1.146 0.000 0.952 372 L HN 1.020 nan 8.230 nan 0.000 0.452 373 T N -5.614 109.042 114.554 0.170 0.000 3.105 373 T HA 0.062 4.413 4.350 0.001 0.000 0.253 373 T C 0.767 175.624 174.700 0.262 0.000 1.047 373 T CA -0.207 62.112 62.100 0.365 0.000 0.944 373 T CB 0.229 69.392 68.868 0.492 0.000 1.016 373 T HN 0.078 nan 8.240 nan 0.000 0.544 374 S N 2.159 117.963 115.700 0.174 0.000 2.513 374 S HA 0.348 4.819 4.470 0.001 0.000 0.276 374 S C 1.250 175.928 174.600 0.131 0.000 1.254 374 S CA -0.336 57.974 58.200 0.183 0.000 1.053 374 S CB 0.848 64.145 63.200 0.162 0.000 0.958 374 S HN 0.513 nan 8.310 nan 0.000 0.491 375 T N 2.895 117.513 114.554 0.107 0.000 3.235 375 T HA 0.274 4.625 4.350 0.001 0.000 0.251 375 T C 0.634 175.071 174.700 -0.437 0.000 1.060 375 T CA 0.033 62.041 62.100 -0.152 0.000 0.949 375 T CB -0.479 68.252 68.868 -0.230 0.000 1.020 375 T HN 0.527 nan 8.240 nan 0.000 0.564 376 F N 1.669 121.605 119.950 -0.023 0.000 2.435 376 F HA 0.375 4.903 4.527 0.001 0.000 0.227 376 F C 1.038 176.797 175.800 -0.069 0.000 1.040 376 F CA -0.372 57.601 58.000 -0.044 0.000 1.025 376 F CB -0.181 38.800 39.000 -0.031 0.000 1.256 376 F HN -0.070 nan 8.300 nan 0.000 0.664 377 T N 2.251 116.899 114.554 0.157 0.000 2.893 377 T HA 0.363 4.713 4.350 0.001 0.000 0.324 377 T C -0.760 173.945 174.700 0.009 0.000 1.082 377 T CA -0.539 61.584 62.100 0.037 0.000 0.983 377 T CB 0.648 69.535 68.868 0.032 0.000 1.005 377 T HN 0.082 nan 8.240 nan 0.000 0.475 378 Q N 1.579 121.365 119.800 -0.023 0.000 2.282 378 Q HA 0.645 4.986 4.340 0.001 0.000 0.260 378 Q C -0.339 175.656 176.000 -0.009 0.000 0.964 378 Q CA -0.930 54.863 55.803 -0.018 0.000 0.880 378 Q CB 2.093 30.825 28.738 -0.010 0.000 1.286 378 Q HN 0.702 nan 8.270 nan 0.000 0.445 379 A N 3.348 126.165 122.820 -0.006 0.000 2.922 379 A HA 0.397 4.717 4.320 0.001 0.000 0.298 379 A C -1.146 176.452 177.584 0.024 0.000 1.588 379 A CA 0.029 52.062 52.037 -0.007 0.000 1.288 379 A CB -0.521 18.478 19.000 -0.000 0.000 1.130 379 A HN 0.501 nan 8.150 nan 0.000 0.557 380 F N 3.319 123.147 119.950 -0.203 0.000 2.630 380 F HA 0.575 5.103 4.527 0.001 0.000 0.325 380 F C -1.130 174.545 175.800 -0.209 0.000 1.184 380 F CA -2.166 55.691 58.000 -0.238 0.000 1.011 380 F CB 1.281 40.114 39.000 -0.278 0.000 1.268 380 F HN 0.494 nan 8.300 nan 0.000 0.480 381 I N 3.229 123.629 120.570 -0.285 0.000 2.646 381 I HA 1.049 5.220 4.170 0.001 0.000 0.299 381 I C -1.034 174.806 176.117 -0.462 0.000 1.036 381 I CA -0.700 60.334 61.300 -0.443 0.000 1.074 381 I CB 1.949 39.643 38.000 -0.509 0.000 1.258 381 I HN 0.792 nan 8.210 nan 0.000 0.430 382 A N 4.256 126.903 122.820 -0.288 0.000 2.609 382 A HA 0.945 5.266 4.320 0.001 0.000 0.291 382 A C -1.148 176.495 177.584 0.098 0.000 1.096 382 A CA -0.988 50.985 52.037 -0.107 0.000 0.684 382 A CB 1.860 20.705 19.000 -0.257 0.000 1.282 382 A HN 0.967 nan 8.150 nan 0.000 0.412 383 R N -0.029 120.504 120.500 0.055 0.000 2.808 383 R HA 0.789 5.130 4.340 0.001 0.000 0.272 383 R C -0.837 175.173 176.300 -0.483 0.000 0.995 383 R CA -0.871 55.076 56.100 -0.255 0.000 0.917 383 R CB 0.984 30.942 30.300 -0.571 0.000 1.217 383 R HN 0.610 nan 8.270 nan 0.000 0.471 384 R N 0.640 120.632 120.500 -0.847 0.000 2.543 384 R HA 0.137 4.477 4.340 0.001 0.000 0.277 384 R C -0.591 175.419 176.300 -0.483 0.000 1.074 384 R CA -0.210 55.299 56.100 -0.984 0.000 1.076 384 R CB 0.406 30.236 30.300 -0.785 0.000 0.993 384 R HN 0.473 nan 8.270 nan 0.000 0.459 385 W N 2.413 123.417 121.300 -0.494 0.000 2.322 385 W HA 0.042 4.703 4.660 0.001 0.000 0.328 385 W C 0.710 177.062 176.519 -0.279 0.000 1.395 385 W CA 0.042 57.219 57.345 -0.279 0.000 1.267 385 W CB 0.155 29.657 29.460 0.070 0.000 1.259 385 W HN 0.572 nan 8.180 nan 0.000 0.560 386 Q N 1.583 121.355 119.800 -0.046 0.000 2.139 386 Q HA 0.176 4.517 4.340 0.001 0.000 0.219 386 Q C 0.179 176.168 176.000 -0.018 0.000 0.805 386 Q CA -0.011 55.761 55.803 -0.051 0.000 1.024 386 Q CB 1.148 29.826 28.738 -0.100 0.000 1.163 386 Q HN 0.338 nan 8.270 nan 0.000 0.485 387 S N -1.334 114.386 115.700 0.034 0.000 2.565 387 S HA 0.370 4.841 4.470 0.001 0.000 0.269 387 S C -0.638 173.983 174.600 0.036 0.000 1.153 387 S CA -0.593 57.599 58.200 -0.013 0.000 0.835 387 S CB 0.490 63.757 63.200 0.111 0.000 1.122 387 S HN 0.154 nan 8.310 nan 0.000 0.462 388 F N 1.725 121.820 119.950 0.241 0.000 2.604 388 F HA 0.377 4.904 4.527 0.001 0.000 0.298 388 F C 1.267 177.088 175.800 0.035 0.000 1.131 388 F CA 0.433 58.547 58.000 0.190 0.000 1.457 388 F CB 0.142 39.233 39.000 0.152 0.000 1.095 388 F HN 0.379 nan 8.300 nan 0.000 0.574 389 K N 0.831 121.333 120.400 0.170 0.000 2.507 389 K HA 0.504 4.825 4.320 0.001 0.000 0.252 389 K C -1.330 175.265 176.600 -0.007 0.000 0.943 389 K CA -0.585 55.691 56.287 -0.018 0.000 0.808 389 K CB 1.404 33.918 32.500 0.023 0.000 1.142 389 K HN -0.018 nan 8.250 nan 0.000 0.426 390 F N -0.327 119.474 119.950 -0.248 0.000 2.799 390 F HA 0.456 4.983 4.527 0.001 0.000 0.316 390 F C -2.039 173.553 175.800 -0.346 0.000 1.155 390 F CA -1.195 56.589 58.000 -0.360 0.000 0.916 390 F CB 0.930 39.594 39.000 -0.560 0.000 1.294 390 F HN 0.248 nan 8.300 nan 0.000 0.447 391 D N 1.524 121.898 120.400 -0.044 0.000 2.362 391 D HA 0.707 5.348 4.640 0.001 0.000 0.247 391 D C -0.999 175.335 176.300 0.057 0.000 1.050 391 D CA -0.187 53.758 54.000 -0.092 0.000 0.839 391 D CB 2.038 42.735 40.800 -0.171 0.000 1.283 391 D HN 0.978 nan 8.370 nan 0.000 0.477 392 A N 1.191 124.065 122.820 0.089 0.000 2.386 392 A HA 0.805 5.125 4.320 0.001 0.000 0.311 392 A C -0.448 177.100 177.584 -0.061 0.000 1.068 392 A CA -0.534 51.510 52.037 0.012 0.000 0.743 392 A CB 1.254 20.377 19.000 0.206 0.000 1.258 392 A HN 0.528 nan 8.150 nan 0.000 0.429 393 S N 0.194 115.797 115.700 -0.162 0.000 2.625 393 S HA 0.915 5.386 4.470 0.001 0.000 0.271 393 S C -0.464 174.188 174.600 0.087 0.000 1.161 393 S CA -0.123 58.122 58.200 0.075 0.000 0.820 393 S CB 1.700 65.027 63.200 0.212 0.000 1.137 393 S HN 1.653 nan 8.310 nan 0.000 0.470 394 T N -0.124 114.549 114.554 0.198 0.000 2.711 394 T HA 0.796 5.147 4.350 0.001 0.000 0.302 394 T C -1.742 172.778 174.700 -0.300 0.000 1.373 394 T CA 0.086 62.107 62.100 -0.133 0.000 1.000 394 T CB 1.208 70.247 68.868 0.284 0.000 1.483 394 T HN 1.809 nan 8.240 nan 0.000 0.499 395 S N 0.392 115.784 115.700 -0.515 0.000 2.546 395 S HA 0.826 5.297 4.470 0.001 0.000 0.274 395 S C -1.509 173.088 174.600 -0.004 0.000 1.121 395 S CA -0.663 57.389 58.200 -0.247 0.000 0.887 395 S CB 1.599 64.454 63.200 -0.575 0.000 1.094 395 S HN 0.996 nan 8.310 nan 0.000 0.474 396 V N 1.386 121.287 119.914 -0.022 0.000 2.841 396 V HA 0.828 4.948 4.120 0.001 0.000 0.310 396 V C -0.822 175.082 176.094 -0.316 0.000 1.090 396 V CA -0.221 61.892 62.300 -0.312 0.000 0.930 396 V CB 2.188 33.611 31.823 -0.668 0.000 1.014 396 V HN 1.209 nan 8.190 nan 0.000 0.425 397 S N 6.357 121.728 115.700 -0.548 0.000 2.456 397 S HA 0.841 5.312 4.470 0.001 0.000 0.316 397 S C -1.423 173.037 174.600 -0.235 0.000 1.089 397 S CA -0.370 57.478 58.200 -0.588 0.000 1.101 397 S CB 0.860 63.404 63.200 -1.095 0.000 0.995 397 S HN 0.859 nan 8.310 nan 0.000 0.468 398 F N 3.083 122.843 119.950 -0.316 0.000 2.654 398 F HA 0.487 5.014 4.527 0.001 0.000 0.314 398 F C -0.926 174.782 175.800 -0.153 0.000 1.116 398 F CA -0.691 57.174 58.000 -0.226 0.000 1.017 398 F CB 1.843 40.721 39.000 -0.205 0.000 1.285 398 F HN 0.435 nan 8.300 nan 0.000 0.448 399 S N 6.477 121.845 115.700 -0.553 0.000 2.150 399 S HA 0.357 4.827 4.470 0.001 0.000 0.171 399 S C -2.818 171.389 174.600 -0.656 0.000 1.620 399 S CA -1.080 56.845 58.200 -0.458 0.000 1.190 399 S CB 0.437 63.468 63.200 -0.282 0.000 1.102 399 S HN 0.337 nan 8.310 nan 0.000 0.464 400 P HA 0.282 nan 4.420 nan 0.000 0.275 400 P C -0.464 176.562 177.300 -0.457 0.000 1.228 400 P CA -0.155 62.567 63.100 -0.630 0.000 0.786 400 P CB 0.797 32.303 31.700 -0.322 0.000 0.927 401 D N -0.853 119.153 120.400 -0.656 0.000 2.535 401 D HA 0.148 4.789 4.640 0.001 0.000 0.229 401 D C -0.117 175.178 176.300 -1.674 0.000 1.238 401 D CA -0.286 53.050 54.000 -1.107 0.000 0.824 401 D CB 0.035 40.434 40.800 -0.669 0.000 1.045 401 D HN 0.321 nan 8.370 nan 0.000 0.500 402 T N -1.070 112.835 114.554 -1.081 0.000 2.853 402 T HA 0.362 4.713 4.350 0.001 0.000 0.311 402 T C -0.142 174.422 174.700 -0.226 0.000 1.307 402 T CA -0.865 60.679 62.100 -0.927 0.000 1.019 402 T CB 0.395 68.766 68.868 -0.828 0.000 1.264 402 T HN -0.082 nan 8.240 nan 0.000 0.497 403 F N 1.230 121.347 119.950 0.278 0.000 2.546 403 F HA 0.195 4.722 4.527 0.001 0.000 0.298 403 F C 1.984 177.856 175.800 0.119 0.000 1.120 403 F CA 0.396 58.545 58.000 0.248 0.000 1.456 403 F CB -0.795 38.347 39.000 0.237 0.000 1.088 403 F HN 0.544 nan 8.300 nan 0.000 0.572 404 Q N 0.451 120.169 119.800 -0.138 0.000 2.482 404 Q HA 0.033 4.373 4.340 0.001 0.000 0.209 404 Q C -0.015 175.996 176.000 0.018 0.000 0.961 404 Q CA 0.515 56.304 55.803 -0.024 0.000 0.945 404 Q CB -0.036 28.613 28.738 -0.148 0.000 1.012 404 Q HN 0.604 nan 8.270 nan 0.000 0.515 405 Q N -0.421 119.405 119.800 0.043 0.000 2.333 405 Q HA 0.688 5.028 4.340 0.001 0.000 0.267 405 Q C -1.329 174.867 176.000 0.328 0.000 1.012 405 Q CA -0.571 55.331 55.803 0.165 0.000 0.824 405 Q CB 2.357 31.126 28.738 0.052 0.000 1.290 405 Q HN 0.095 nan 8.270 nan 0.000 0.449 406 A N 1.251 124.285 122.820 0.358 0.000 2.566 406 A HA 0.880 5.201 4.320 0.001 0.000 0.297 406 A C -1.814 175.698 177.584 -0.121 0.000 1.059 406 A CA -0.388 51.796 52.037 0.244 0.000 0.691 406 A CB 1.638 20.715 19.000 0.127 0.000 1.282 406 A HN 0.687 nan 8.150 nan 0.000 0.401 407 A N 0.537 123.189 122.820 -0.281 0.000 2.455 407 A HA 1.008 5.328 4.320 0.001 0.000 0.300 407 A C 0.036 177.562 177.584 -0.097 0.000 1.040 407 A CA 0.158 51.937 52.037 -0.430 0.000 0.697 407 A CB 1.435 19.746 19.000 -1.149 0.000 1.265 407 A HN 2.690 nan 8.150 nan 0.000 0.407 408 G N -0.464 108.387 108.800 0.085 0.000 2.364 408 G HA2 0.572 4.532 3.960 0.001 0.000 0.286 408 G HA3 0.572 4.532 3.960 0.001 0.000 0.286 408 G C -2.179 172.848 174.900 0.211 0.000 1.241 408 G CA -0.156 45.039 45.100 0.158 0.000 0.887 408 G HN 1.560 nan 8.290 nan 0.000 0.484 409 L N 0.564 121.892 121.223 0.176 0.000 2.346 409 L HA 0.874 5.215 4.340 0.001 0.000 0.276 409 L C -0.423 176.573 176.870 0.210 0.000 1.006 409 L CA -0.136 54.862 54.840 0.263 0.000 0.817 409 L CB 2.204 44.478 42.059 0.358 0.000 1.272 409 L HN 0.660 nan 8.230 nan 0.000 0.421 410 T N 3.162 117.917 114.554 0.336 0.000 2.916 410 T HA 0.406 4.756 4.350 0.001 0.000 0.298 410 T C -1.105 173.939 174.700 0.574 0.000 1.031 410 T CA -0.371 61.940 62.100 0.351 0.000 0.993 410 T CB 1.073 69.980 68.868 0.065 0.000 1.045 410 T HN 0.601 nan 8.240 nan 0.000 0.454 411 C N 3.479 123.152 119.300 0.620 0.000 2.295 411 C HA 0.722 5.183 4.460 0.001 0.000 0.331 411 C C -0.565 174.808 174.990 0.639 0.000 1.280 411 C CA -0.782 58.610 59.018 0.622 0.000 1.746 411 C CB -1.072 26.903 27.740 0.393 0.000 2.328 411 C HN 0.926 nan 8.230 nan 0.000 0.521 412 Y N 2.033 122.628 120.300 0.491 0.000 2.433 412 Y HA 0.463 5.013 4.550 0.001 0.000 0.337 412 Y C -0.401 175.776 175.900 0.463 0.000 1.026 412 Y CA -0.617 57.803 58.100 0.535 0.000 1.037 412 Y CB 0.938 39.791 38.460 0.654 0.000 1.245 412 Y HN 0.715 nan 8.280 nan 0.000 0.443 413 Y N 3.967 124.222 120.300 -0.076 0.000 2.569 413 Y HA 0.299 4.850 4.550 0.001 0.000 0.278 413 Y C -0.164 175.625 175.900 -0.186 0.000 1.130 413 Y CA 1.019 59.101 58.100 -0.030 0.000 1.280 413 Y CB 0.490 38.920 38.460 -0.050 0.000 1.379 413 Y HN 0.750 nan 8.280 nan 0.000 0.508 414 N N -2.416 116.165 118.700 -0.198 0.000 3.243 414 N HA 0.098 4.838 4.740 0.001 0.000 0.280 414 N C 0.347 175.780 175.510 -0.129 0.000 1.545 414 N CA 0.196 53.170 53.050 -0.127 0.000 0.854 414 N CB 0.345 38.937 38.487 0.175 0.000 1.612 414 N HN 0.009 nan 8.380 nan 0.000 0.577 415 T N -2.948 111.719 114.554 0.189 0.000 2.977 415 T HA -0.150 4.201 4.350 0.001 0.000 0.271 415 T C 0.597 175.626 174.700 0.549 0.000 1.105 415 T CA 1.675 64.024 62.100 0.415 0.000 1.116 415 T CB -0.559 68.512 68.868 0.340 0.000 0.878 415 T HN 0.781 nan 8.240 nan 0.000 0.509 416 E N 0.335 120.706 120.200 0.284 0.000 2.624 416 E HA 0.233 4.584 4.350 0.001 0.000 0.210 416 E C -0.415 176.096 176.600 -0.148 0.000 0.997 416 E CA -0.684 55.788 56.400 0.121 0.000 0.999 416 E CB 0.243 30.052 29.700 0.182 0.000 1.040 416 E HN 0.281 nan 8.360 nan 0.000 0.469 417 N N 2.054 120.686 118.700 -0.112 0.000 2.621 417 N HA 0.162 4.903 4.740 0.001 0.000 0.271 417 N C -1.558 173.947 175.510 -0.009 0.000 1.181 417 N CA -0.398 52.564 53.050 -0.147 0.000 0.805 417 N CB 1.048 39.517 38.487 -0.029 0.000 1.351 417 N HN 0.305 nan 8.380 nan 0.000 0.539 418 W N 0.315 121.632 121.300 0.029 0.000 2.926 418 W HA 0.545 5.205 4.660 0.001 0.000 0.361 418 W C -1.170 175.430 176.519 0.134 0.000 1.195 418 W CA -0.944 56.468 57.345 0.111 0.000 1.177 418 W CB 0.490 30.060 29.460 0.183 0.000 1.453 418 W HN 0.259 nan 8.180 nan 0.000 0.571 419 S N 0.243 116.297 115.700 0.589 0.000 2.607 419 S HA 0.815 5.286 4.470 0.001 0.000 0.273 419 S C -1.222 173.637 174.600 0.432 0.000 1.148 419 S CA -0.555 57.885 58.200 0.401 0.000 0.833 419 S CB 2.643 65.695 63.200 -0.246 0.000 1.130 419 S HN 0.828 nan 8.310 nan 0.000 0.470 420 T N 0.339 115.016 114.554 0.205 0.000 2.942 420 T HA 0.550 4.900 4.350 0.001 0.000 0.327 420 T C -1.878 172.622 174.700 -0.333 0.000 1.360 420 T CA -0.655 61.397 62.100 -0.080 0.000 1.055 420 T CB 1.230 70.115 68.868 0.028 0.000 1.261 420 T HN 0.891 nan 8.240 nan 0.000 0.485 421 I N 3.387 123.607 120.570 -0.583 0.000 2.354 421 I HA 0.558 4.729 4.170 0.001 0.000 0.292 421 I C -0.552 175.529 176.117 -0.060 0.000 0.989 421 I CA -0.408 60.719 61.300 -0.288 0.000 1.188 421 I CB 1.168 38.995 38.000 -0.288 0.000 1.342 421 I HN 0.670 nan 8.210 nan 0.000 0.457 422 Q N 5.391 125.205 119.800 0.023 0.000 2.394 422 Q HA 0.502 4.842 4.340 0.001 0.000 0.273 422 Q C -1.364 174.696 176.000 0.100 0.000 1.089 422 Q CA -0.956 54.883 55.803 0.059 0.000 0.812 422 Q CB 3.180 31.961 28.738 0.072 0.000 1.353 422 Q HN 0.447 nan 8.270 nan 0.000 0.438 423 V N 1.653 121.640 119.914 0.122 0.000 2.432 423 V HA 0.501 4.622 4.120 0.001 0.000 0.275 423 V C 0.159 176.413 176.094 0.267 0.000 1.043 423 V CA 0.212 62.620 62.300 0.180 0.000 0.925 423 V CB 1.287 33.229 31.823 0.199 0.000 0.985 423 V HN 0.897 nan 8.190 nan 0.000 0.466 424 T N 3.755 118.448 114.554 0.233 0.000 2.630 424 T HA 0.549 4.899 4.350 0.001 0.000 0.300 424 T C -2.351 172.518 174.700 0.281 0.000 1.261 424 T CA -0.494 61.771 62.100 0.275 0.000 1.060 424 T CB 1.193 70.209 68.868 0.246 0.000 1.670 424 T HN 0.658 nan 8.240 nan 0.000 0.473 425 W N 1.839 123.184 121.300 0.074 0.000 3.127 425 W HA 0.715 5.376 4.660 0.001 0.000 0.330 425 W C -1.444 175.138 176.519 0.105 0.000 1.187 425 W CA -0.507 56.865 57.345 0.044 0.000 1.198 425 W CB 1.343 30.790 29.460 -0.021 0.000 1.408 425 W HN 0.692 nan 8.180 nan 0.000 0.529 426 N N 3.174 121.502 118.700 -0.619 0.000 2.229 426 N HA 0.135 4.875 4.740 0.001 0.000 0.298 426 N C 0.149 174.847 175.510 -1.354 0.000 1.114 426 N CA -0.263 52.398 53.050 -0.649 0.000 0.776 426 N CB 2.213 40.516 38.487 -0.306 0.000 1.501 426 N HN 0.663 nan 8.380 nan 0.000 0.474 427 E N 0.822 120.497 120.200 -0.876 0.000 2.118 427 E HA -0.150 4.201 4.350 0.001 0.000 0.195 427 E C 0.243 176.587 176.600 -0.427 0.000 0.992 427 E CA 1.783 57.793 56.400 -0.651 0.000 0.804 427 E CB 0.217 29.863 29.700 -0.091 0.000 0.741 427 E HN 0.551 nan 8.360 nan 0.000 0.458 428 D N -0.779 119.423 120.400 -0.330 0.000 2.338 428 D HA 0.049 4.690 4.640 0.001 0.000 0.208 428 D C 1.070 177.245 176.300 -0.209 0.000 0.997 428 D CA 0.569 54.450 54.000 -0.197 0.000 0.880 428 D CB 0.245 40.969 40.800 -0.127 0.000 0.980 428 D HN 0.094 nan 8.370 nan 0.000 0.509 429 K N 0.286 120.515 120.400 -0.286 0.000 2.358 429 K HA 0.327 4.648 4.320 0.001 0.000 0.200 429 K C 1.068 177.514 176.600 -0.256 0.000 1.030 429 K CA 0.258 56.414 56.287 -0.219 0.000 1.097 429 K CB 1.842 34.245 32.500 -0.162 0.000 0.862 429 K HN 0.067 nan 8.250 nan 0.000 0.534 430 G N 2.405 110.934 108.800 -0.451 0.000 2.528 430 G HA2 -0.345 3.616 3.960 0.001 0.000 0.262 430 G HA3 -0.345 3.616 3.960 0.001 0.000 0.262 430 G C -0.580 174.154 174.900 -0.277 0.000 1.200 430 G CA -0.348 44.517 45.100 -0.391 0.000 0.951 430 G HN 0.315 nan 8.290 nan 0.000 0.566 431 R N 0.004 120.496 120.500 -0.014 0.000 2.538 431 R HA 0.401 4.741 4.340 0.001 0.000 0.282 431 R C 0.597 176.888 176.300 -0.015 0.000 1.009 431 R CA 0.850 56.974 56.100 0.040 0.000 1.063 431 R CB 0.315 30.626 30.300 0.020 0.000 0.945 431 R HN 1.341 nan 8.270 nan 0.000 0.414 432 V N 1.122 121.052 119.914 0.026 0.000 3.159 432 V HA 0.566 4.686 4.120 0.001 0.000 0.308 432 V C -0.336 175.787 176.094 0.049 0.000 1.190 432 V CA -1.152 61.156 62.300 0.014 0.000 1.037 432 V CB 2.040 33.854 31.823 -0.015 0.000 1.060 432 V HN 0.563 nan 8.190 nan 0.000 0.437 433 I N 2.128 122.708 120.570 0.017 0.000 2.385 433 I HA 0.651 4.822 4.170 0.001 0.000 0.294 433 I C -0.531 175.606 176.117 0.032 0.000 0.988 433 I CA 0.224 61.532 61.300 0.014 0.000 1.265 433 I CB 1.534 39.467 38.000 -0.111 0.000 1.388 433 I HN 0.796 nan 8.210 nan 0.000 0.480 434 D N 5.389 125.829 120.400 0.067 0.000 2.579 434 D HA 0.546 5.187 4.640 0.001 0.000 0.257 434 D C -1.285 175.079 176.300 0.105 0.000 1.176 434 D CA -0.352 53.699 54.000 0.086 0.000 0.914 434 D CB 2.445 43.301 40.800 0.094 0.000 1.431 434 D HN 0.082 nan 8.370 nan 0.000 0.454 435 I N 1.637 122.291 120.570 0.141 0.000 2.465 435 I HA 0.419 4.590 4.170 0.001 0.000 0.291 435 I C -0.503 175.750 176.117 0.227 0.000 1.014 435 I CA -0.768 60.646 61.300 0.191 0.000 1.093 435 I CB 1.501 39.670 38.000 0.281 0.000 1.267 435 I HN 0.151 nan 8.210 nan 0.000 0.431 436 V N 5.062 125.140 119.914 0.272 0.000 2.735 436 V HA 0.688 4.808 4.120 0.001 0.000 0.310 436 V C -0.200 176.148 176.094 0.424 0.000 1.061 436 V CA -0.574 61.941 62.300 0.358 0.000 0.913 436 V CB 2.240 34.324 31.823 0.436 0.000 1.005 436 V HN 1.004 nan 8.190 nan 0.000 0.428 437 C N 1.280 120.715 119.300 0.225 0.000 3.241 437 C HA 0.900 5.361 4.460 0.001 0.000 0.312 437 C C -0.594 174.056 174.990 -0.566 0.000 1.350 437 C CA -1.055 57.918 59.018 -0.075 0.000 1.415 437 C CB 0.861 28.725 27.740 0.206 0.000 1.770 437 C HN 1.101 nan 8.230 nan 0.000 0.466 438 C N 2.330 121.028 119.300 -1.004 0.000 2.481 438 C HA 0.768 5.228 4.460 0.001 0.000 0.324 438 C C -1.362 173.260 174.990 -0.613 0.000 1.170 438 C CA 0.193 58.558 59.018 -1.088 0.000 1.361 438 C CB 0.661 27.371 27.740 -1.716 0.000 1.977 438 C HN 1.040 nan 8.230 nan 0.000 0.459 439 D N 4.764 124.945 120.400 -0.365 0.000 2.454 439 D HA 0.272 4.912 4.640 0.001 0.000 0.247 439 D C 0.137 176.403 176.300 -0.056 0.000 1.129 439 D CA 0.149 54.096 54.000 -0.089 0.000 0.877 439 D CB 0.263 41.086 40.800 0.039 0.000 1.082 439 D HN 0.635 nan 8.370 nan 0.000 0.537 440 N N 3.706 122.380 118.700 -0.044 0.000 2.714 440 N HA -0.286 4.454 4.740 0.001 0.000 0.252 440 N C 0.131 175.657 175.510 0.026 0.000 1.014 440 N CA 0.770 53.793 53.050 -0.044 0.000 0.735 440 N CB -1.173 37.252 38.487 -0.104 0.000 0.924 440 N HN 0.645 nan 8.380 nan 0.000 0.540 441 F N -2.089 117.662 119.950 -0.332 0.000 2.794 441 F HA -0.313 4.215 4.527 0.001 0.000 0.335 441 F C 0.402 175.921 175.800 -0.467 0.000 0.653 441 F CA 1.346 59.086 58.000 -0.434 0.000 1.266 441 F CB -1.548 37.369 39.000 -0.138 0.000 1.666 441 F HN 0.564 nan 8.300 nan 0.000 0.314 442 H N 1.129 119.912 119.070 -0.478 0.000 2.640 442 H HA 0.539 5.096 4.556 0.001 0.000 0.297 442 H C -0.409 174.631 175.328 -0.480 0.000 1.073 442 H CA -0.393 55.430 56.048 -0.375 0.000 1.305 442 H CB 0.133 29.803 29.762 -0.154 0.000 1.404 442 H HN 0.022 nan 8.280 nan 0.000 0.459 443 F N 3.503 123.040 119.950 -0.688 0.000 2.379 443 F HA 0.327 4.854 4.527 0.001 0.000 0.332 443 F C 0.506 175.990 175.800 -0.527 0.000 1.096 443 F CA -0.200 57.495 58.000 -0.509 0.000 1.105 443 F CB 1.248 40.038 39.000 -0.350 0.000 1.189 443 F HN 0.639 nan 8.300 nan 0.000 0.515 447 L N 0.365 121.629 121.223 0.069 0.000 2.240 447 L HA 0.043 4.383 4.340 0.001 0.000 0.211 447 L C 1.248 178.141 176.870 0.038 0.000 1.106 447 L CA 1.037 55.911 54.840 0.057 0.000 0.793 447 L CB -0.474 41.628 42.059 0.071 0.000 0.927 447 L HN 0.068 nan 8.230 nan 0.000 0.446 448 K N -0.097 120.324 120.400 0.035 0.000 1.699 448 K HA -0.354 3.966 4.320 0.001 0.000 0.127 448 K C 1.456 178.061 176.600 0.009 0.000 1.157 448 K CA 2.001 58.298 56.287 0.017 0.000 0.341 448 K CB -1.477 31.030 32.500 0.012 0.000 0.645 448 K HN 0.321 nan 8.250 nan 0.000 0.848 449 S N 1.142 116.843 115.700 0.001 0.000 2.522 449 S HA -0.002 4.468 4.470 0.001 0.000 0.227 449 S C 0.761 175.362 174.600 0.001 0.000 0.986 449 S CA 0.820 59.016 58.200 -0.007 0.000 0.929 449 S CB -0.167 63.025 63.200 -0.012 0.000 0.769 449 S HN 0.382 nan 8.310 nan 0.000 0.529 450 N N 3.317 122.025 118.700 0.014 0.000 2.652 450 N HA 0.151 4.891 4.740 0.001 0.000 0.259 450 N C 0.477 176.004 175.510 0.029 0.000 1.240 450 N CA 0.138 53.202 53.050 0.023 0.000 0.951 450 N CB 0.202 38.708 38.487 0.031 0.000 1.281 450 N HN 0.588 nan 8.380 nan 0.000 0.507 451 V N -1.535 118.389 119.914 0.017 0.000 3.376 451 V HA 0.259 4.380 4.120 0.001 0.000 0.303 451 V C 0.654 176.753 176.094 0.008 0.000 1.100 451 V CA -0.536 61.773 62.300 0.016 0.000 1.126 451 V CB 0.511 32.337 31.823 0.005 0.000 1.085 451 V HN 0.016 nan 8.190 nan 0.000 0.480 452 I N 2.603 123.166 120.570 -0.011 0.000 2.354 452 I HA 0.452 4.622 4.170 0.001 0.000 0.286 452 I C -2.426 173.695 176.117 0.007 0.000 1.007 452 I CA -1.986 59.301 61.300 -0.021 0.000 1.167 452 I CB 1.609 39.514 38.000 -0.158 0.000 1.320 452 I HN 0.517 nan 8.210 nan 0.000 0.458 453 P HA 0.184 nan 4.420 nan 0.000 0.268 453 P C -0.601 176.706 177.300 0.011 0.000 1.204 453 P CA 0.096 63.197 63.100 0.003 0.000 0.768 453 P CB 0.476 32.172 31.700 -0.007 0.000 0.842 454 I N 5.007 125.524 120.570 -0.088 0.000 2.321 454 I HA 0.275 4.445 4.170 0.001 0.000 0.291 454 I C -1.999 173.919 176.117 -0.332 0.000 0.998 454 I CA -2.641 58.463 61.300 -0.327 0.000 1.227 454 I CB 1.204 39.081 38.000 -0.206 0.000 1.368 454 I HN 0.137 nan 8.210 nan 0.000 0.466 455 P HA 0.048 nan 4.420 nan 0.000 0.266 455 P C 0.310 177.485 177.300 -0.208 0.000 1.195 455 P CA -0.189 62.749 63.100 -0.269 0.000 0.768 455 P CB 0.564 32.102 31.700 -0.270 0.000 0.838 456 K N 1.795 122.120 120.400 -0.125 0.000 2.211 456 K HA -0.161 4.160 4.320 0.001 0.000 0.204 456 K C 1.011 177.557 176.600 -0.090 0.000 1.047 456 K CA 1.607 57.839 56.287 -0.093 0.000 0.935 456 K CB -0.252 32.212 32.500 -0.060 0.000 0.728 456 K HN 0.626 nan 8.250 nan 0.000 0.452 457 D N 0.262 120.607 120.400 -0.092 0.000 2.339 457 D HA -0.036 4.604 4.640 0.001 0.000 0.217 457 D C 0.297 176.560 176.300 -0.062 0.000 1.050 457 D CA -0.031 53.932 54.000 -0.062 0.000 0.856 457 D CB -0.038 40.739 40.800 -0.038 0.000 0.922 457 D HN -0.208 nan 8.370 nan 0.000 0.518 458 V N 1.703 121.547 119.914 -0.116 0.000 2.439 458 V HA 0.035 4.156 4.120 0.001 0.000 0.271 458 V C 1.540 177.598 176.094 -0.061 0.000 1.040 458 V CA -0.085 62.162 62.300 -0.088 0.000 1.002 458 V CB 0.998 32.692 31.823 -0.214 0.000 1.000 458 V HN 0.158 nan 8.190 nan 0.000 0.477 459 E N 4.078 124.277 120.200 -0.001 0.000 2.030 459 E HA -0.020 4.330 4.350 0.001 0.000 0.189 459 E C -0.324 176.157 176.600 -0.198 0.000 0.974 459 E CA 0.542 56.900 56.400 -0.070 0.000 0.807 459 E CB 0.216 29.939 29.700 0.039 0.000 0.771 459 E HN 0.667 nan 8.360 nan 0.000 0.451 460 Y N 0.356 120.656 120.300 -0.001 0.000 2.331 460 Y HA 0.312 4.863 4.550 0.001 0.000 0.338 460 Y C -0.596 175.282 175.900 -0.036 0.000 0.976 460 Y CA -0.859 57.203 58.100 -0.063 0.000 1.137 460 Y CB 1.139 39.527 38.460 -0.119 0.000 1.172 460 Y HN 0.027 nan 8.280 nan 0.000 0.478 461 I N 4.341 124.969 120.570 0.098 0.000 2.325 461 I HA 0.115 4.286 4.170 0.001 0.000 0.291 461 I C 0.152 176.359 176.117 0.150 0.000 1.019 461 I CA -0.380 61.056 61.300 0.227 0.000 1.302 461 I CB 0.155 38.312 38.000 0.261 0.000 1.401 461 I HN 0.476 nan 8.210 nan 0.000 0.485 462 H N 7.196 126.398 119.070 0.220 0.000 2.646 462 H HA 0.475 5.032 4.556 0.001 0.000 0.325 462 H C -0.542 175.017 175.328 0.384 0.000 1.075 462 H CA -0.273 55.900 56.048 0.209 0.000 1.421 462 H CB 1.052 30.745 29.762 -0.116 0.000 1.461 462 H HN 0.371 nan 8.280 nan 0.000 0.525 463 L N 3.080 124.683 121.223 0.633 0.000 2.386 463 L HA 0.452 4.792 4.340 0.001 0.000 0.271 463 L C -0.180 177.052 176.870 0.603 0.000 0.993 463 L CA -0.620 54.595 54.840 0.624 0.000 0.819 463 L CB 2.339 44.646 42.059 0.413 0.000 1.294 463 L HN 0.451 nan 8.230 nan 0.000 0.414 464 K N 1.855 122.547 120.400 0.486 0.000 2.469 464 K HA 0.733 5.054 4.320 0.001 0.000 0.254 464 K C -2.028 174.712 176.600 0.233 0.000 0.939 464 K CA -0.589 55.786 56.287 0.146 0.000 0.812 464 K CB 3.092 35.294 32.500 -0.496 0.000 1.301 464 K HN 0.314 nan 8.250 nan 0.000 0.433 465 V N 2.795 122.775 119.914 0.109 0.000 2.604 465 V HA 0.448 4.569 4.120 0.001 0.000 0.305 465 V C -1.507 174.465 176.094 -0.202 0.000 1.043 465 V CA -0.412 61.858 62.300 -0.050 0.000 0.888 465 V CB 1.845 33.593 31.823 -0.126 0.000 0.995 465 V HN 0.891 nan 8.190 nan 0.000 0.429 466 E N 4.916 124.974 120.200 -0.237 0.000 2.102 466 E HA 0.446 4.796 4.350 0.001 0.000 0.263 466 E C -1.149 175.239 176.600 -0.353 0.000 0.894 466 E CA -0.473 55.749 56.400 -0.297 0.000 0.746 466 E CB 2.088 31.661 29.700 -0.210 0.000 1.129 466 E HN 0.525 nan 8.360 nan 0.000 0.416 467 V N 4.462 123.973 119.914 -0.671 0.000 2.406 467 V HA 0.289 4.410 4.120 0.001 0.000 0.272 467 V C 0.244 176.072 176.094 -0.442 0.000 1.043 467 V CA -0.515 61.349 62.300 -0.727 0.000 0.915 467 V CB 0.863 31.649 31.823 -1.729 0.000 0.988 467 V HN 0.573 nan 8.190 nan 0.000 0.466 468 R N 4.221 124.611 120.500 -0.184 0.000 2.629 468 R HA 0.476 4.816 4.340 0.001 0.000 0.277 468 R C 0.269 176.570 176.300 0.002 0.000 1.637 468 R CA -0.278 55.769 56.100 -0.090 0.000 1.663 468 R CB 0.814 31.068 30.300 -0.076 0.000 1.228 468 R HN 0.621 nan 8.270 nan 0.000 0.632 469 V N 0.737 120.690 119.914 0.066 0.000 0.683 469 V HA -0.486 3.635 4.120 0.001 0.000 0.092 469 V C 2.091 178.272 176.094 0.145 0.000 0.896 469 V CA 2.344 64.721 62.300 0.129 0.000 3.121 469 V CB -0.839 31.005 31.823 0.036 0.000 0.258 469 V HN 0.638 nan 8.190 nan 0.000 0.207 470 E N 2.495 122.738 120.200 0.073 0.000 2.358 470 E HA 0.017 4.368 4.350 0.001 0.000 0.195 470 E C 0.841 177.492 176.600 0.087 0.000 1.010 470 E CA 1.438 57.882 56.400 0.073 0.000 0.856 470 E CB -0.272 29.438 29.700 0.015 0.000 0.795 470 E HN 1.062 nan 8.360 nan 0.000 0.504 471 T N -1.249 113.350 114.554 0.076 0.000 2.887 471 T HA 0.601 4.951 4.350 0.001 0.000 0.292 471 T C -0.625 174.152 174.700 0.128 0.000 1.087 471 T CA -0.951 61.180 62.100 0.051 0.000 1.009 471 T CB 1.627 70.468 68.868 -0.045 0.000 1.203 471 T HN 0.251 nan 8.240 nan 0.000 0.518 472 Y N -1.390 118.929 120.300 0.030 0.000 2.625 472 Y HA 0.815 5.365 4.550 0.001 0.000 0.338 472 Y C -1.082 174.815 175.900 -0.005 0.000 1.123 472 Y CA -1.193 56.866 58.100 -0.067 0.000 1.046 472 Y CB 1.709 40.087 38.460 -0.136 0.000 1.299 472 Y HN 1.005 nan 8.280 nan 0.000 0.464 473 Q N 1.300 121.117 119.800 0.029 0.000 2.386 473 Q HA 0.441 4.782 4.340 0.001 0.000 0.274 473 Q C -2.283 173.698 176.000 -0.031 0.000 1.011 473 Q CA -0.739 55.078 55.803 0.023 0.000 0.867 473 Q CB 2.284 31.032 28.738 0.017 0.000 1.409 473 Q HN 0.794 nan 8.270 nan 0.000 0.395 474 Y N 0.272 120.750 120.300 0.296 0.000 2.403 474 Y HA 0.656 5.206 4.550 0.001 0.000 0.323 474 Y C 0.171 176.207 175.900 0.225 0.000 1.226 474 Y CA -0.150 58.109 58.100 0.265 0.000 1.235 474 Y CB 2.257 40.912 38.460 0.325 0.000 1.248 474 Y HN 0.523 nan 8.280 nan 0.000 0.489 475 S N 0.360 116.309 115.700 0.415 0.000 2.661 475 S HA 0.652 5.123 4.470 0.001 0.000 0.285 475 S C -1.774 173.167 174.600 0.567 0.000 1.138 475 S CA -0.913 57.510 58.200 0.371 0.000 0.855 475 S CB 1.782 65.119 63.200 0.228 0.000 1.136 475 S HN 0.557 nan 8.310 nan 0.000 0.484 476 Y N -1.131 119.421 120.300 0.421 0.000 2.609 476 Y HA 0.880 5.431 4.550 0.001 0.000 0.342 476 Y C -0.659 175.236 175.900 -0.009 0.000 1.058 476 Y CA -0.980 57.298 58.100 0.296 0.000 1.055 476 Y CB 1.396 39.903 38.460 0.078 0.000 1.292 476 Y HN 0.576 nan 8.280 nan 0.000 0.476 477 S N 1.182 116.709 115.700 -0.288 0.000 2.572 477 S HA 0.507 4.978 4.470 0.001 0.000 0.274 477 S C -1.088 173.438 174.600 -0.123 0.000 1.150 477 S CA -0.616 57.209 58.200 -0.626 0.000 0.944 477 S CB 0.400 62.746 63.200 -1.424 0.000 1.071 477 S HN 0.599 nan 8.310 nan 0.000 0.479 478 F N 2.368 122.344 119.950 0.043 0.000 2.754 478 F HA 0.218 4.745 4.527 0.001 0.000 0.297 478 F C 1.758 177.599 175.800 0.069 0.000 1.122 478 F CA 0.054 58.126 58.000 0.121 0.000 1.400 478 F CB 0.082 39.159 39.000 0.129 0.000 1.117 478 F HN 0.692 nan 8.300 nan 0.000 0.587 479 D N -2.303 118.136 120.400 0.066 0.000 2.469 479 D HA 0.199 4.840 4.640 0.001 0.000 0.213 479 D C 1.796 177.959 176.300 -0.227 0.000 1.135 479 D CA 0.681 54.675 54.000 -0.011 0.000 0.834 479 D CB -0.140 40.650 40.800 -0.015 0.000 1.009 479 D HN 0.182 nan 8.370 nan 0.000 0.507 480 G N 0.786 109.195 108.800 -0.652 0.000 2.168 480 G HA2 -0.322 3.638 3.960 0.001 0.000 0.263 480 G HA3 -0.322 3.638 3.960 0.001 0.000 0.263 480 G C 0.806 175.353 174.900 -0.587 0.000 0.977 480 G CA 0.861 45.256 45.100 -1.176 0.000 0.659 480 G HN 0.471 nan 8.290 nan 0.000 0.533 481 I N -0.861 119.442 120.570 -0.445 0.000 4.033 481 I HA 0.207 4.377 4.170 0.001 0.000 0.296 481 I C 0.594 176.598 176.117 -0.188 0.000 1.210 481 I CA -0.142 61.030 61.300 -0.212 0.000 1.341 481 I CB 0.182 38.115 38.000 -0.111 0.000 1.369 481 I HN -0.006 nan 8.210 nan 0.000 0.453 482 N N 1.151 119.684 118.700 -0.279 0.000 2.437 482 N HA 0.205 4.946 4.740 0.001 0.000 0.259 482 N C -1.664 173.649 175.510 -0.327 0.000 0.983 482 N CA -0.177 52.765 53.050 -0.180 0.000 0.937 482 N CB 1.113 39.529 38.487 -0.119 0.000 1.122 482 N HN 0.033 nan 8.380 nan 0.000 0.499 483 W N 0.926 122.129 121.300 -0.161 0.000 2.551 483 W HA 0.356 5.017 4.660 0.001 0.000 0.330 483 W C 0.631 176.972 176.519 -0.298 0.000 1.063 483 W CA -0.640 56.564 57.345 -0.235 0.000 1.222 483 W CB 1.211 30.590 29.460 -0.134 0.000 1.349 483 W HN 0.326 nan 8.180 nan 0.000 0.536 484 S N 2.245 117.768 115.700 -0.295 0.000 2.473 484 S HA 0.561 5.032 4.470 0.001 0.000 0.307 484 S C -0.640 173.896 174.600 -0.107 0.000 1.094 484 S CA -1.080 56.966 58.200 -0.257 0.000 1.070 484 S CB 1.045 64.027 63.200 -0.364 0.000 1.019 484 S HN 0.449 nan 8.310 nan 0.000 0.480 485 K N 2.199 122.612 120.400 0.021 0.000 2.326 485 K HA 0.376 4.697 4.320 0.001 0.000 0.275 485 K C -0.683 176.015 176.600 0.164 0.000 1.018 485 K CA -0.508 55.839 56.287 0.100 0.000 0.962 485 K CB 0.916 33.455 32.500 0.065 0.000 0.953 485 K HN 0.520 nan 8.250 nan 0.000 0.475 486 V N 5.230 125.292 119.914 0.246 0.000 2.465 486 V HA 0.160 4.281 4.120 0.001 0.000 0.279 486 V C -1.909 174.293 176.094 0.181 0.000 1.045 486 V CA -1.727 60.729 62.300 0.260 0.000 0.938 486 V CB 1.212 33.237 31.823 0.338 0.000 0.986 486 V HN 0.730 nan 8.190 nan 0.000 0.467 487 P HA 0.367 nan 4.420 nan 0.000 0.237 487 P C -0.638 176.670 177.300 0.014 0.000 1.788 487 P CA 0.106 63.239 63.100 0.055 0.000 1.061 487 P CB 0.385 32.111 31.700 0.043 0.000 1.967 488 A N 4.558 127.373 122.820 -0.007 0.000 2.547 488 A HA 0.488 4.809 4.320 0.001 0.000 0.279 488 A C -0.593 176.776 177.584 -0.358 0.000 1.088 488 A CA -0.539 51.382 52.037 -0.193 0.000 0.796 488 A CB 0.841 19.781 19.000 -0.100 0.000 1.308 488 A HN 0.139 nan 8.150 nan 0.000 0.415 489 I N 2.442 122.753 120.570 -0.431 0.000 2.365 489 I HA 0.461 4.631 4.170 0.001 0.000 0.291 489 I C -0.551 175.165 176.117 -0.669 0.000 1.004 489 I CA -0.393 60.672 61.300 -0.392 0.000 1.311 489 I CB 0.220 38.082 38.000 -0.230 0.000 1.401 489 I HN 0.484 nan 8.210 nan 0.000 0.491 490 F N 3.423 123.102 119.950 -0.452 0.000 2.507 490 F HA 0.398 4.925 4.527 0.001 0.000 0.327 490 F C 0.752 176.242 175.800 -0.518 0.000 1.068 490 F CA -0.805 56.833 58.000 -0.603 0.000 0.965 490 F CB 1.239 39.553 39.000 -1.143 0.000 1.192 490 F HN 0.373 nan 8.300 nan 0.000 0.476 491 E N 0.746 120.877 120.200 -0.116 0.000 2.167 491 E HA 0.189 4.540 4.350 0.001 0.000 0.284 491 E C 0.212 176.878 176.600 0.110 0.000 1.016 491 E CA -0.199 56.166 56.400 -0.059 0.000 0.817 491 E CB 1.270 30.872 29.700 -0.163 0.000 1.080 491 E HN 0.599 nan 8.360 nan 0.000 0.397 492 S N 3.219 119.084 115.700 0.274 0.000 2.399 492 S HA -0.211 4.260 4.470 0.001 0.000 0.231 492 S C 1.830 176.513 174.600 0.139 0.000 1.022 492 S CA 1.200 59.663 58.200 0.439 0.000 0.983 492 S CB -0.176 63.362 63.200 0.563 0.000 0.803 492 S HN 0.566 nan 8.310 nan 0.000 0.480 493 R N 1.752 122.231 120.500 -0.035 0.000 2.193 493 R HA 0.009 4.350 4.340 0.001 0.000 0.229 493 R C 1.482 177.553 176.300 -0.383 0.000 1.110 493 R CA 1.257 57.226 56.100 -0.220 0.000 0.988 493 R CB -0.342 29.609 30.300 -0.581 0.000 0.871 493 R HN 0.255 nan 8.270 nan 0.000 0.458 494 K N 0.761 120.888 120.400 -0.456 0.000 2.459 494 K HA 0.134 4.454 4.320 0.001 0.000 0.193 494 K C 0.556 177.029 176.600 -0.212 0.000 1.030 494 K CA 0.352 56.211 56.287 -0.714 0.000 1.026 494 K CB 0.306 32.366 32.500 -0.733 0.000 0.809 494 K HN 0.249 nan 8.250 nan 0.000 0.504 495 L N 1.697 122.858 121.223 -0.104 0.000 3.084 495 L HA 0.148 4.488 4.340 0.001 0.000 0.238 495 L C -0.079 176.768 176.870 -0.037 0.000 1.327 495 L CA -0.495 54.307 54.840 -0.063 0.000 1.094 495 L CB 0.223 42.200 42.059 -0.136 0.000 1.477 495 L HN -0.001 nan 8.230 nan 0.000 0.514 496 S N -3.881 111.764 115.700 -0.091 0.000 2.568 496 S HA 0.367 4.837 4.470 0.001 0.000 0.293 496 S C 0.358 174.885 174.600 -0.121 0.000 1.089 496 S CA -0.803 57.418 58.200 0.036 0.000 0.945 496 S CB 2.262 65.586 63.200 0.207 0.000 1.077 496 S HN 0.099 nan 8.310 nan 0.000 0.485 497 D N 1.630 122.083 120.400 0.089 0.000 2.158 497 D HA -0.126 4.515 4.640 0.001 0.000 0.197 497 D C 0.885 177.211 176.300 0.044 0.000 0.995 497 D CA 1.965 56.037 54.000 0.120 0.000 0.846 497 D CB -0.456 40.496 40.800 0.254 0.000 0.941 497 D HN 0.794 nan 8.370 nan 0.000 0.456 498 D N -1.551 118.909 120.400 0.101 0.000 2.317 498 D HA -0.092 4.549 4.640 0.001 0.000 0.211 498 D C 1.459 177.837 176.300 0.130 0.000 0.966 498 D CA 0.414 54.448 54.000 0.056 0.000 0.876 498 D CB -0.007 40.826 40.800 0.054 0.000 0.927 498 D HN 0.287 nan 8.370 nan 0.000 0.519 499 Y N 1.086 121.429 120.300 0.071 0.000 2.500 499 Y HA 0.123 4.674 4.550 0.001 0.000 0.284 499 Y C 0.708 176.530 175.900 -0.130 0.000 1.118 499 Y CA -0.142 57.987 58.100 0.049 0.000 1.241 499 Y CB 0.232 38.684 38.460 -0.013 0.000 1.171 499 Y HN -0.147 nan 8.280 nan 0.000 0.540 500 V N 2.605 122.389 119.914 -0.217 0.000 2.740 500 V HA 0.145 4.266 4.120 0.001 0.000 0.303 500 V C -0.041 175.868 176.094 -0.308 0.000 1.054 500 V CA -0.777 61.338 62.300 -0.308 0.000 1.106 500 V CB 0.418 31.979 31.823 -0.437 0.000 0.957 500 V HN 0.460 nan 8.190 nan 0.000 0.486 501 Q N 3.684 123.321 119.800 -0.270 0.000 2.318 501 Q HA 0.713 5.053 4.340 0.001 0.000 0.222 501 Q C 0.278 176.196 176.000 -0.137 0.000 1.003 501 Q CA -0.110 55.561 55.803 -0.219 0.000 0.936 501 Q CB 1.206 29.830 28.738 -0.190 0.000 1.204 501 Q HN 2.081 nan 8.270 nan 0.000 0.524 502 G N -0.886 107.854 108.800 -0.100 0.000 2.612 502 G HA2 -0.061 3.899 3.960 0.001 0.000 0.686 502 G HA3 -0.061 3.899 3.960 0.001 0.000 0.686 502 G C 0.265 175.188 174.900 0.040 0.000 1.274 502 G CA -0.358 44.725 45.100 -0.029 0.000 0.849 502 G HN 0.930 nan 8.290 nan 0.000 0.595 503 G N -0.475 108.381 108.800 0.095 0.000 2.511 503 G HA2 0.497 4.458 3.960 0.001 0.000 0.217 503 G HA3 0.497 4.458 3.960 0.001 0.000 0.217 503 G C 0.965 175.941 174.900 0.127 0.000 1.133 503 G CA 1.278 46.498 45.100 0.201 0.000 0.792 503 G HN 1.734 nan 8.290 nan 0.000 0.539 504 G N 0.208 108.970 108.800 -0.064 0.000 2.468 504 G HA2 0.494 4.455 3.960 0.001 0.000 0.315 504 G HA3 0.494 4.455 3.960 0.001 0.000 0.315 504 G C -0.601 173.905 174.900 -0.657 0.000 1.203 504 G CA -0.817 43.955 45.100 -0.546 0.000 0.962 504 G HN 0.352 nan 8.290 nan 0.000 0.476 505 F N 0.772 119.797 119.950 -1.541 0.000 2.566 505 F HA 0.521 5.048 4.527 0.001 0.000 0.347 505 F C -0.855 174.612 175.800 -0.554 0.000 1.515 505 F CA -2.122 55.430 58.000 -0.745 0.000 1.103 505 F CB 0.270 38.974 39.000 -0.493 0.000 1.385 505 F HN 0.198 nan 8.300 nan 0.000 0.560 506 F N 0.184 119.861 119.950 -0.456 0.000 2.724 506 F HA 0.247 4.775 4.527 0.001 0.000 0.310 506 F C 1.519 176.780 175.800 -0.898 0.000 1.107 506 F CA -0.266 57.202 58.000 -0.885 0.000 1.218 506 F CB -0.109 37.916 39.000 -1.624 0.000 1.042 506 F HN 0.297 nan 8.300 nan 0.000 0.540 507 T N -2.406 111.797 114.554 -0.584 0.000 3.166 507 T HA 0.796 5.147 4.350 0.001 0.000 0.182 507 T C 0.873 175.065 174.700 -0.846 0.000 0.810 507 T CA 0.218 61.609 62.100 -1.182 0.000 1.441 507 T CB 0.440 68.626 68.868 -1.137 0.000 2.201 507 T HN 0.245 nan 8.240 nan 0.000 0.414 508 G N 0.182 108.472 108.800 -0.850 0.000 2.356 508 G HA2 0.522 4.483 3.960 0.001 0.000 0.300 508 G HA3 0.522 4.483 3.960 0.001 0.000 0.300 508 G C -1.187 173.547 174.900 -0.277 0.000 1.331 508 G CA -0.498 44.429 45.100 -0.289 0.000 0.905 508 G HN 0.952 nan 8.290 nan 0.000 0.587 509 A N -0.465 122.213 122.820 -0.236 0.000 2.401 509 A HA 0.780 5.101 4.320 0.001 0.000 0.259 509 A C -0.761 176.607 177.584 -0.360 0.000 1.103 509 A CA 0.147 51.904 52.037 -0.466 0.000 0.789 509 A CB 0.070 18.165 19.000 -1.508 0.000 1.035 509 A HN 0.935 nan 8.150 nan 0.000 0.491 510 F N 0.658 120.535 119.950 -0.123 0.000 2.556 510 F HA 0.614 5.141 4.527 0.001 0.000 0.327 510 F C 0.201 176.296 175.800 0.491 0.000 1.059 510 F CA -0.655 57.411 58.000 0.110 0.000 0.953 510 F CB 2.277 41.223 39.000 -0.089 0.000 1.227 510 F HN 0.406 nan 8.300 nan 0.000 0.478 511 V N 1.546 121.848 119.914 0.646 0.000 2.638 511 V HA 0.964 5.084 4.120 0.001 0.000 0.306 511 V C -0.600 175.836 176.094 0.570 0.000 1.052 511 V CA 0.145 62.858 62.300 0.689 0.000 0.885 511 V CB 1.151 33.386 31.823 0.687 0.000 0.999 511 V HN 0.923 nan 8.190 nan 0.000 0.424 512 G N 5.490 114.661 108.800 0.619 0.000 2.731 512 G HA2 0.657 4.618 3.960 0.001 0.000 0.309 512 G HA3 0.657 4.618 3.960 0.001 0.000 0.309 512 G C -1.291 173.875 174.900 0.443 0.000 1.273 512 G CA -0.197 45.154 45.100 0.418 0.000 0.798 512 G HN 1.371 nan 8.290 nan 0.000 0.509 513 I N -0.989 119.686 120.570 0.174 0.000 2.647 513 I HA 0.749 4.920 4.170 0.001 0.000 0.295 513 I C -1.336 174.714 176.117 -0.113 0.000 1.078 513 I CA -1.129 60.129 61.300 -0.069 0.000 1.048 513 I CB 2.541 40.187 38.000 -0.589 0.000 1.239 513 I HN 0.659 nan 8.210 nan 0.000 0.421 514 N N 4.259 122.886 118.700 -0.121 0.000 2.732 514 N HA 0.522 5.262 4.740 0.001 0.000 0.259 514 N C -1.867 173.606 175.510 -0.062 0.000 1.402 514 N CA -0.589 52.391 53.050 -0.117 0.000 0.829 514 N CB 2.224 40.498 38.487 -0.354 0.000 1.495 514 N HN 0.887 nan 8.380 nan 0.000 0.511 515 C N 1.253 120.495 119.300 -0.098 0.000 2.516 515 C HA 0.666 5.127 4.460 0.001 0.000 0.338 515 C C -0.985 173.938 174.990 -0.110 0.000 1.132 515 C CA -0.619 58.302 59.018 -0.161 0.000 1.310 515 C CB -0.809 26.837 27.740 -0.155 0.000 1.898 515 C HN 0.661 nan 8.230 nan 0.000 0.452 516 I N 5.115 125.628 120.570 -0.096 0.000 2.354 516 I HA 0.402 4.573 4.170 0.001 0.000 0.292 516 I C -0.752 175.393 176.117 0.047 0.000 0.989 516 I CA 0.273 61.553 61.300 -0.033 0.000 1.188 516 I CB 1.494 39.466 38.000 -0.047 0.000 1.342 516 I HN 0.601 nan 8.210 nan 0.000 0.457 517 D N 7.023 127.449 120.400 0.044 0.000 2.358 517 D HA 0.266 4.906 4.640 0.001 0.000 0.253 517 D C 0.650 176.957 176.300 0.013 0.000 1.288 517 D CA -0.410 53.622 54.000 0.053 0.000 0.950 517 D CB 1.141 41.987 40.800 0.077 0.000 1.197 517 D HN 0.230 nan 8.370 nan 0.000 0.550 518 I N 2.294 122.866 120.570 0.004 0.000 2.614 518 I HA -0.157 4.014 4.170 0.001 0.000 0.258 518 I C 2.347 178.447 176.117 -0.028 0.000 1.189 518 I CA 1.052 62.349 61.300 -0.006 0.000 1.462 518 I CB -1.463 36.542 38.000 0.009 0.000 1.092 518 I HN 0.500 nan 8.210 nan 0.000 0.442 519 T N -1.402 113.122 114.554 -0.050 0.000 2.867 519 T HA 0.021 4.372 4.350 0.001 0.000 0.268 519 T C 1.724 176.391 174.700 -0.055 0.000 1.057 519 T CA 1.292 63.349 62.100 -0.072 0.000 1.136 519 T CB -0.236 68.567 68.868 -0.110 0.000 0.874 519 T HN 0.479 nan 8.240 nan 0.000 0.466 520 G N 1.220 109.996 108.800 -0.040 0.000 2.179 520 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 520 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 520 G C 0.754 175.633 174.900 -0.035 0.000 0.990 520 G CA 0.166 45.244 45.100 -0.036 0.000 0.646 520 G HN 0.496 nan 8.290 nan 0.000 0.517 521 N N 1.458 120.135 118.700 -0.038 0.000 2.467 521 N HA 0.039 4.780 4.740 0.001 0.000 0.184 521 N C 1.048 176.557 175.510 -0.001 0.000 1.106 521 N CA 0.708 53.737 53.050 -0.035 0.000 0.892 521 N CB -0.272 38.178 38.487 -0.061 0.000 0.969 521 N HN 0.509 nan 8.380 nan 0.000 0.454 522 N N 0.560 119.275 118.700 0.025 0.000 2.754 522 N HA -0.202 4.539 4.740 0.001 0.000 0.248 522 N C -0.214 175.386 175.510 0.151 0.000 1.093 522 N CA 0.568 53.667 53.050 0.081 0.000 0.699 522 N CB -1.404 37.108 38.487 0.041 0.000 1.016 522 N HN 0.461 nan 8.380 nan 0.000 0.552 523 K N 1.633 122.105 120.400 0.121 0.000 2.484 523 K HA 0.061 4.381 4.320 0.001 0.000 0.280 523 K C -2.159 174.584 176.600 0.238 0.000 1.013 523 K CA -0.591 55.783 56.287 0.144 0.000 1.029 523 K CB 0.654 33.203 32.500 0.082 0.000 0.902 523 K HN -0.001 nan 8.250 nan 0.000 0.481 524 P HA 0.184 nan 4.420 nan 0.000 0.284 524 P C -1.637 175.736 177.300 0.122 0.000 1.253 524 P CA -0.588 62.524 63.100 0.021 0.000 0.800 524 P CB 1.691 33.329 31.700 -0.102 0.000 0.961 525 A N 2.562 125.344 122.820 -0.065 0.000 2.330 525 A HA 0.537 4.857 4.320 0.001 0.000 0.313 525 A C -0.773 176.630 177.584 -0.301 0.000 1.124 525 A CA -0.527 51.380 52.037 -0.217 0.000 0.774 525 A CB 0.595 19.210 19.000 -0.642 0.000 1.198 525 A HN 0.391 nan 8.150 nan 0.000 0.465 526 D N 1.621 121.825 120.400 -0.326 0.000 2.256 526 D HA 0.526 5.167 4.640 0.001 0.000 0.240 526 D C -1.186 174.994 176.300 -0.201 0.000 1.062 526 D CA 0.459 54.360 54.000 -0.165 0.000 0.832 526 D CB 1.069 41.844 40.800 -0.041 0.000 1.135 526 D HN 0.312 nan 8.370 nan 0.000 0.484 527 F N 0.970 120.957 119.950 0.061 0.000 2.427 527 F HA 0.148 4.676 4.527 0.001 0.000 0.346 527 F C 1.509 177.473 175.800 0.273 0.000 1.120 527 F CA -0.793 57.296 58.000 0.148 0.000 1.033 527 F CB 1.693 40.746 39.000 0.088 0.000 1.126 527 F HN 0.190 nan 8.300 nan 0.000 0.462 528 D N 2.004 122.614 120.400 0.350 0.000 2.271 528 D HA -0.021 4.620 4.640 0.001 0.000 0.206 528 D C -0.572 176.007 176.300 0.464 0.000 0.967 528 D CA 1.141 55.292 54.000 0.250 0.000 0.867 528 D CB 0.285 40.967 40.800 -0.197 0.000 0.960 528 D HN 0.416 nan 8.370 nan 0.000 0.509 529 Y N -3.234 117.319 120.300 0.422 0.000 2.713 529 Y HA 0.514 5.064 4.550 0.001 0.000 0.335 529 Y C -1.990 174.065 175.900 0.258 0.000 1.222 529 Y CA -1.994 56.196 58.100 0.149 0.000 1.061 529 Y CB 0.580 39.094 38.460 0.091 0.000 1.314 529 Y HN -0.197 nan 8.280 nan 0.000 0.453 530 F N 1.934 121.949 119.950 0.110 0.000 2.562 530 F HA 0.641 5.169 4.527 0.001 0.000 0.319 530 F C -1.407 174.582 175.800 0.315 0.000 1.154 530 F CA -1.183 56.985 58.000 0.280 0.000 0.931 530 F CB 1.388 40.605 39.000 0.362 0.000 1.198 530 F HN 1.019 nan 8.300 nan 0.000 0.444 531 C N 6.910 126.129 119.300 -0.134 0.000 2.351 531 C HA 0.663 5.124 4.460 0.001 0.000 0.326 531 C C -1.546 173.364 174.990 -0.134 0.000 1.272 531 C CA -0.490 58.519 59.018 -0.015 0.000 1.650 531 C CB 0.006 27.784 27.740 0.063 0.000 2.257 531 C HN 0.788 nan 8.230 nan 0.000 0.505 532 Y N 4.949 125.224 120.300 -0.042 0.000 2.331 532 Y HA 0.533 5.084 4.550 0.001 0.000 0.326 532 Y C -0.517 175.409 175.900 0.042 0.000 1.020 532 Y CA -0.430 57.636 58.100 -0.056 0.000 1.136 532 Y CB 0.588 38.984 38.460 -0.106 0.000 1.157 532 Y HN 0.718 nan 8.280 nan 0.000 0.444 533 K N 5.804 125.968 120.400 -0.393 0.000 2.545 533 K HA 0.348 4.669 4.320 0.001 0.000 0.252 533 K C -1.118 175.274 176.600 -0.346 0.000 0.948 533 K CA -0.452 55.674 56.287 -0.269 0.000 0.827 533 K CB 1.264 33.694 32.500 -0.117 0.000 1.128 533 K HN 0.821 nan 8.250 nan 0.000 0.429 534 E N 2.550 122.567 120.200 -0.304 0.000 2.318 534 E HA 0.175 4.525 4.350 0.001 0.000 0.265 534 E C -0.358 176.202 176.600 -0.066 0.000 1.069 534 E CA -0.476 55.824 56.400 -0.167 0.000 0.893 534 E CB 1.312 30.956 29.700 -0.092 0.000 1.076 534 E HN 0.601 nan 8.360 nan 0.000 0.414 535 E N 0.000 120.185 120.200 -0.025 0.000 2.725 535 E HA 0.000 4.351 4.350 0.001 0.000 0.291 535 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 535 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440