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 2i4q_1_B DATA FIRST_RESID 0 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSRL DATA SEQUENCE YTAcVYHKLF DASDSSSYKH NGTELTLRYS TGTVSGFLSQ DIITVGGITV DATA SEQUENCE TQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSENSQSLGG QIVLGGSDPQ HYEGNFHYIN LIKTGVWQIQ DATA SEQUENCE MKGVSVGSST LLcEDGcLAL VDTGASYISG STSSIEKLME ALGAKKRLFD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYSSKK LcTLAIHAMD DATA SEQUENCE IPPPTGPTWA LGATFIRKFY TEFDRRNNRI GFALAR 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.525 175.510 0.025 0.000 1.280 0 N CA 0.000 53.063 53.050 0.021 0.000 0.885 0 N CB 0.000 38.497 38.487 0.016 0.000 1.341 1 T N -0.080 114.489 114.554 0.027 0.000 2.855 1 T HA 0.590 4.940 4.350 0.000 0.000 0.281 1 T C -0.544 174.181 174.700 0.042 0.000 1.007 1 T CA -0.006 62.111 62.100 0.028 0.000 1.009 1 T CB 1.979 70.858 68.868 0.019 0.000 0.983 1 T HN -0.132 nan 8.240 nan 0.000 0.455 2 T N 1.740 116.320 114.554 0.043 0.000 2.908 2 T HA 0.657 5.007 4.350 0.000 0.000 0.290 2 T C -0.877 173.847 174.700 0.039 0.000 1.034 2 T CA -0.565 61.568 62.100 0.055 0.000 1.010 2 T CB 1.573 70.478 68.868 0.062 0.000 1.068 2 T HN 0.507 nan 8.240 nan 0.000 0.481 3 S N 1.905 117.626 115.700 0.036 0.000 2.776 3 S HA 0.579 5.049 4.470 0.000 0.000 0.284 3 S C -0.591 173.997 174.600 -0.020 0.000 1.160 3 S CA -0.730 57.476 58.200 0.010 0.000 1.051 3 S CB 0.416 63.620 63.200 0.007 0.000 1.037 3 S HN 0.782 nan 8.310 nan 0.000 0.485 4 S N 3.214 118.902 115.700 -0.021 0.000 2.549 4 S HA 0.847 5.317 4.470 0.000 0.000 0.297 4 S C -0.647 173.909 174.600 -0.073 0.000 1.115 4 S CA -0.674 57.496 58.200 -0.050 0.000 1.059 4 S CB 1.539 64.741 63.200 0.004 0.000 1.046 4 S HN 0.580 nan 8.310 nan 0.000 0.506 5 V N 3.220 123.049 119.914 -0.142 0.000 2.444 5 V HA 0.390 4.510 4.120 0.000 0.000 0.294 5 V C -0.165 175.888 176.094 -0.068 0.000 1.022 5 V CA -0.754 61.478 62.300 -0.112 0.000 0.850 5 V CB 1.260 32.952 31.823 -0.217 0.000 0.992 5 V HN 0.921 nan 8.190 nan 0.000 0.426 6 I N 5.594 126.166 120.570 0.002 0.000 2.588 6 I HA 0.212 4.382 4.170 0.000 0.000 0.283 6 I C -0.157 175.985 176.117 0.042 0.000 1.119 6 I CA 0.355 61.673 61.300 0.031 0.000 1.419 6 I CB 0.551 38.578 38.000 0.045 0.000 1.394 6 I HN 0.379 nan 8.210 nan 0.000 0.562 7 L N 5.268 126.517 121.223 0.044 0.000 2.330 7 L HA 0.511 4.851 4.340 0.000 0.000 0.271 7 L C -0.124 176.706 176.870 -0.066 0.000 1.013 7 L CA -0.714 54.144 54.840 0.030 0.000 0.816 7 L CB 1.828 43.958 42.059 0.118 0.000 1.287 7 L HN 0.474 nan 8.230 nan 0.000 0.435 8 T N 1.067 115.455 114.554 -0.277 0.000 2.795 8 T HA 0.202 4.552 4.350 0.000 0.000 0.282 8 T C -0.194 174.165 174.700 -0.568 0.000 0.980 8 T CA -0.408 61.446 62.100 -0.411 0.000 1.012 8 T CB 0.844 69.375 68.868 -0.561 0.000 0.936 8 T HN 0.385 nan 8.240 nan 0.000 0.457 9 N N 2.557 121.025 118.700 -0.387 0.000 2.439 9 N HA 0.112 4.852 4.740 0.000 0.000 0.249 9 N C -1.526 173.777 175.510 -0.345 0.000 1.003 9 N CA -0.572 52.127 53.050 -0.585 0.000 0.942 9 N CB 0.238 38.483 38.487 -0.403 0.000 1.115 9 N HN 0.617 nan 8.380 nan 0.000 0.505 10 Y N 5.484 125.524 120.300 -0.434 0.000 2.454 10 Y HA 0.286 4.836 4.550 0.000 0.000 0.345 10 Y C 0.864 176.636 175.900 -0.213 0.000 0.970 10 Y CA -0.248 57.742 58.100 -0.184 0.000 1.204 10 Y CB 0.283 38.771 38.460 0.046 0.000 1.122 10 Y HN 0.681 nan 8.280 nan 0.000 0.514 11 M N 4.373 123.622 119.600 -0.585 0.000 2.762 11 M HA -0.377 4.103 4.480 0.000 0.000 0.190 11 M C 0.028 176.129 176.300 -0.331 0.000 0.586 11 M CA 1.473 56.449 55.300 -0.541 0.000 0.620 11 M CB -1.064 31.055 32.600 -0.802 0.000 2.269 11 M HN 0.812 nan 8.290 nan 0.000 0.563 12 D N -1.665 118.575 120.400 -0.266 0.000 3.079 12 D HA -0.168 4.472 4.640 0.000 0.000 0.214 12 D C 0.986 177.300 176.300 0.023 0.000 1.145 12 D CA 1.936 55.901 54.000 -0.058 0.000 0.958 12 D CB -1.093 39.829 40.800 0.203 0.000 1.117 12 D HN 0.834 nan 8.370 nan 0.000 0.416 13 T N -4.529 109.950 114.554 -0.124 0.000 2.986 13 T HA 0.238 4.588 4.350 0.000 0.000 0.264 13 T C 0.515 175.201 174.700 -0.024 0.000 0.964 13 T CA -0.281 61.782 62.100 -0.061 0.000 0.895 13 T CB 0.742 69.569 68.868 -0.069 0.000 1.163 13 T HN 0.117 nan 8.240 nan 0.000 0.517 14 Q N 0.193 119.954 119.800 -0.065 0.000 2.331 14 Q HA 0.582 4.922 4.340 0.000 0.000 0.272 14 Q C -2.071 173.795 176.000 -0.224 0.000 1.062 14 Q CA -0.819 55.035 55.803 0.086 0.000 0.806 14 Q CB 2.553 31.537 28.738 0.410 0.000 1.312 14 Q HN 0.398 nan 8.270 nan 0.000 0.431 15 Y N 1.572 121.828 120.300 -0.073 0.000 2.386 15 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 15 Y C -1.087 174.796 175.900 -0.029 0.000 1.002 15 Y CA -0.848 57.078 58.100 -0.290 0.000 1.068 15 Y CB 1.549 39.532 38.460 -0.795 0.000 1.203 15 Y HN 0.555 nan 8.280 nan 0.000 0.443 16 Y N -0.042 120.323 120.300 0.108 0.000 2.558 16 Y HA 0.936 5.486 4.550 0.000 0.000 0.333 16 Y C -0.469 175.524 175.900 0.156 0.000 1.125 16 Y CA -1.655 56.498 58.100 0.089 0.000 1.039 16 Y CB 1.255 39.729 38.460 0.023 0.000 1.331 16 Y HN 0.688 nan 8.280 nan 0.000 0.456 17 G N 0.517 109.539 108.800 0.371 0.000 3.015 17 G HA2 0.592 4.552 3.960 0.000 0.000 0.281 17 G HA3 0.592 4.552 3.960 0.000 0.000 0.281 17 G C -1.680 173.389 174.900 0.281 0.000 1.386 17 G CA -1.302 43.994 45.100 0.328 0.000 0.959 17 G HN 0.661 nan 8.290 nan 0.000 0.522 18 E N -0.391 119.941 120.200 0.220 0.000 2.283 18 E HA 0.457 4.807 4.350 0.000 0.000 0.278 18 E C -0.216 176.482 176.600 0.164 0.000 1.027 18 E CA -0.217 56.275 56.400 0.153 0.000 0.843 18 E CB 1.952 31.715 29.700 0.104 0.000 1.062 18 E HN 0.512 nan 8.360 nan 0.000 0.401 19 I N -1.851 118.785 120.570 0.110 0.000 2.846 19 I HA 0.731 4.901 4.170 0.000 0.000 0.307 19 I C -0.009 176.162 176.117 0.090 0.000 1.053 19 I CA -1.168 60.184 61.300 0.086 0.000 1.050 19 I CB 2.106 40.114 38.000 0.014 0.000 1.239 19 I HN 0.448 nan 8.210 nan 0.000 0.439 20 G N 4.958 113.796 108.800 0.064 0.000 2.372 20 G HA2 0.711 4.671 3.960 0.000 0.000 0.323 20 G HA3 0.711 4.671 3.960 0.000 0.000 0.323 20 G C -0.873 174.059 174.900 0.054 0.000 1.152 20 G CA -0.691 44.455 45.100 0.077 0.000 0.906 20 G HN 0.595 nan 8.290 nan 0.000 0.460 21 I N 1.848 122.487 120.570 0.115 0.000 2.433 21 I HA 0.701 4.871 4.170 0.000 0.000 0.292 21 I C 0.715 176.975 176.117 0.240 0.000 1.001 21 I CA -0.267 61.037 61.300 0.006 0.000 1.119 21 I CB 1.704 39.477 38.000 -0.379 0.000 1.289 21 I HN 0.953 nan 8.210 nan 0.000 0.438 22 G N 4.170 113.101 108.800 0.218 0.000 2.549 22 G HA2 -0.104 3.856 3.960 0.000 0.000 0.404 22 G HA3 -0.104 3.856 3.960 0.000 0.000 0.404 22 G C -0.669 174.345 174.900 0.189 0.000 1.292 22 G CA -0.884 44.403 45.100 0.311 0.000 0.935 22 G HN 0.571 nan 8.290 nan 0.000 0.512 23 T N 3.321 117.977 114.554 0.171 0.000 2.985 23 T HA 0.632 4.982 4.350 0.000 0.000 0.315 23 T C -2.298 172.455 174.700 0.088 0.000 1.001 23 T CA -0.336 61.831 62.100 0.112 0.000 1.016 23 T CB 2.352 71.283 68.868 0.104 0.000 0.993 23 T HN 0.669 nan 8.240 nan 0.000 0.454 24 P HA 0.313 nan 4.420 nan 0.000 0.273 24 P C -2.811 174.539 177.300 0.083 0.000 1.250 24 P CA -1.695 61.442 63.100 0.061 0.000 0.793 24 P CB -0.352 31.371 31.700 0.037 0.000 1.011 25 P HA 0.149 nan 4.420 nan 0.000 0.271 25 P C -0.610 176.730 177.300 0.067 0.000 1.226 25 P CA 0.286 63.439 63.100 0.087 0.000 0.765 25 P CB 0.431 32.167 31.700 0.060 0.000 0.835 26 Q N 1.276 121.145 119.800 0.116 0.000 2.257 26 Q HA 0.336 4.676 4.340 0.000 0.000 0.255 26 Q C -0.096 175.816 176.000 -0.146 0.000 0.920 26 Q CA -0.354 55.446 55.803 -0.005 0.000 0.927 26 Q CB 1.017 29.817 28.738 0.103 0.000 1.229 26 Q HN 0.357 nan 8.270 nan 0.000 0.433 27 T N 3.392 117.759 114.554 -0.312 0.000 2.771 27 T HA 0.461 4.811 4.350 0.000 0.000 0.291 27 T C -0.792 173.580 174.700 -0.547 0.000 0.954 27 T CA -0.103 61.842 62.100 -0.258 0.000 1.045 27 T CB 0.123 68.913 68.868 -0.130 0.000 0.917 27 T HN 0.243 nan 8.240 nan 0.000 0.484 28 F N 1.572 121.495 119.950 -0.045 0.000 2.546 28 F HA 0.488 5.015 4.527 0.000 0.000 0.320 28 F C 0.536 176.289 175.800 -0.079 0.000 1.076 28 F CA -1.328 56.622 58.000 -0.083 0.000 0.928 28 F CB 1.700 40.605 39.000 -0.158 0.000 1.189 28 F HN 0.212 nan 8.300 nan 0.000 0.465 29 K N 2.462 122.920 120.400 0.096 0.000 2.248 29 K HA 0.615 4.935 4.320 0.000 0.000 0.281 29 K C -0.987 175.592 176.600 -0.035 0.000 1.054 29 K CA -0.628 55.702 56.287 0.072 0.000 0.903 29 K CB 1.385 33.899 32.500 0.022 0.000 1.077 29 K HN 0.474 nan 8.250 nan 0.000 0.474 30 V N -0.341 119.504 119.914 -0.114 0.000 2.823 30 V HA 0.488 4.609 4.120 0.000 0.000 0.312 30 V C -0.253 175.574 176.094 -0.445 0.000 1.072 30 V CA -1.170 60.892 62.300 -0.397 0.000 0.937 30 V CB 1.779 33.212 31.823 -0.648 0.000 1.013 30 V HN 0.361 nan 8.190 nan 0.000 0.430 31 V N 3.796 123.360 119.914 -0.584 0.000 2.488 31 V HA 0.355 4.475 4.120 0.000 0.000 0.277 31 V C -0.230 175.599 176.094 -0.442 0.000 1.046 31 V CA 0.152 62.182 62.300 -0.451 0.000 0.986 31 V CB 0.602 32.011 31.823 -0.690 0.000 0.989 31 V HN 0.719 nan 8.190 nan 0.000 0.475 32 F N 3.442 123.398 119.950 0.011 0.000 2.404 32 F HA 0.389 4.916 4.527 0.000 0.000 0.358 32 F C 0.342 176.194 175.800 0.086 0.000 1.120 32 F CA -0.324 57.710 58.000 0.056 0.000 1.144 32 F CB 0.897 39.953 39.000 0.093 0.000 1.133 32 F HN 0.442 nan 8.300 nan 0.000 0.495 33 D N 2.041 122.476 120.400 0.058 0.000 2.440 33 D HA 0.127 4.767 4.640 0.000 0.000 0.252 33 D C 0.875 177.132 176.300 -0.073 0.000 1.180 33 D CA -0.420 53.549 54.000 -0.052 0.000 0.894 33 D CB 1.138 41.901 40.800 -0.063 0.000 1.111 33 D HN 0.532 nan 8.370 nan 0.000 0.544 34 T N -0.177 114.243 114.554 -0.224 0.000 3.072 34 T HA 0.068 4.418 4.350 0.000 0.000 0.266 34 T C 1.706 176.484 174.700 0.129 0.000 1.127 34 T CA 0.554 62.547 62.100 -0.179 0.000 1.107 34 T CB 0.078 68.501 68.868 -0.741 0.000 0.910 34 T HN 0.310 nan 8.240 nan 0.000 0.513 35 G N 1.077 109.931 108.800 0.091 0.000 2.920 35 G HA2 0.361 4.321 3.960 0.000 0.000 0.208 35 G HA3 0.361 4.321 3.960 0.000 0.000 0.208 35 G C 0.428 175.452 174.900 0.206 0.000 1.159 35 G CA 0.202 45.403 45.100 0.169 0.000 0.784 35 G HN 0.804 nan 8.290 nan 0.000 0.535 36 S N -2.099 113.724 115.700 0.205 0.000 2.651 36 S HA 0.645 5.115 4.470 0.000 0.000 0.279 36 S C 0.028 174.738 174.600 0.183 0.000 1.148 36 S CA -0.172 58.165 58.200 0.228 0.000 0.837 36 S CB 1.926 65.354 63.200 0.381 0.000 1.138 36 S HN -0.062 nan 8.310 nan 0.000 0.478 37 S N 0.312 116.110 115.700 0.162 0.000 2.733 37 S HA 0.373 4.843 4.470 0.000 0.000 0.247 37 S C -0.493 174.174 174.600 0.111 0.000 1.043 37 S CA -0.421 57.858 58.200 0.131 0.000 1.066 37 S CB -0.276 63.003 63.200 0.132 0.000 1.045 37 S HN 0.708 nan 8.310 nan 0.000 0.586 38 N N 1.053 119.835 118.700 0.137 0.000 2.370 38 N HA 0.555 5.295 4.740 0.000 0.000 0.303 38 N C -0.813 174.789 175.510 0.154 0.000 1.103 38 N CA -0.444 52.689 53.050 0.138 0.000 0.848 38 N CB 1.484 40.059 38.487 0.146 0.000 1.235 38 N HN -0.102 nan 8.380 nan 0.000 0.496 39 V N 2.402 122.383 119.914 0.112 0.000 2.686 39 V HA 0.575 4.695 4.120 0.000 0.000 0.295 39 V C -0.417 175.789 176.094 0.187 0.000 1.057 39 V CA -0.404 61.922 62.300 0.043 0.000 1.012 39 V CB 0.488 32.309 31.823 -0.003 0.000 1.006 39 V HN 0.722 nan 8.190 nan 0.000 0.477 40 W N 3.829 125.082 121.300 -0.079 0.000 3.645 40 W HA 0.698 5.358 4.660 0.000 0.000 0.285 40 W C -1.996 174.389 176.519 -0.223 0.000 1.266 40 W CA -1.098 56.195 57.345 -0.086 0.000 1.212 40 W CB 0.789 30.201 29.460 -0.079 0.000 1.306 40 W HN 0.581 nan 8.180 nan 0.000 0.552 41 V N -0.932 118.973 119.914 -0.015 0.000 3.102 41 V HA 0.741 4.861 4.120 0.000 0.000 0.312 41 V C -2.747 173.394 176.094 0.078 0.000 1.135 41 V CA -3.049 59.059 62.300 -0.320 0.000 1.022 41 V CB 1.676 32.857 31.823 -1.071 0.000 1.056 41 V HN 0.323 nan 8.190 nan 0.000 0.436 42 P HA 0.276 nan 4.420 nan 0.000 0.269 42 P C -0.466 176.925 177.300 0.152 0.000 1.215 42 P CA 0.298 63.490 63.100 0.154 0.000 0.780 42 P CB 0.712 32.517 31.700 0.175 0.000 0.898 43 S N 0.070 115.843 115.700 0.122 0.000 2.593 43 S HA 0.285 4.755 4.470 0.000 0.000 0.297 43 S C 1.396 176.090 174.600 0.157 0.000 1.112 43 S CA -0.190 58.102 58.200 0.153 0.000 1.043 43 S CB 0.437 63.691 63.200 0.089 0.000 1.054 43 S HN 0.454 nan 8.310 nan 0.000 0.516 44 S N 3.361 119.152 115.700 0.152 0.000 2.423 44 S HA -0.024 4.446 4.470 0.000 0.000 0.231 44 S C 1.209 175.866 174.600 0.096 0.000 1.014 44 S CA 0.681 58.939 58.200 0.095 0.000 0.965 44 S CB -0.379 62.840 63.200 0.032 0.000 0.785 44 S HN 0.762 nan 8.310 nan 0.000 0.495 45 K N 0.294 120.779 120.400 0.141 0.000 2.486 45 K HA 0.140 4.460 4.320 0.000 0.000 0.194 45 K C 0.612 177.294 176.600 0.136 0.000 1.033 45 K CA 0.036 56.409 56.287 0.143 0.000 1.004 45 K CB -0.417 32.212 32.500 0.215 0.000 0.798 45 K HN 0.440 nan 8.250 nan 0.000 0.495 46 c N 2.853 121.531 118.600 0.130 0.000 2.651 46 c HA 0.078 4.648 4.570 0.000 0.000 0.410 46 c C 1.123 175.296 174.090 0.138 0.000 1.372 46 c CA -0.439 55.964 56.329 0.125 0.000 1.707 46 c CB -0.904 41.660 42.510 0.090 0.000 2.501 46 c HN 0.387 nan 8.230 nan 0.000 0.598 47 S N 5.154 120.963 115.700 0.181 0.000 2.560 47 S HA 0.164 4.634 4.470 0.000 0.000 0.284 47 S C 1.328 176.007 174.600 0.131 0.000 1.327 47 S CA -0.156 58.125 58.200 0.136 0.000 1.055 47 S CB 0.472 63.740 63.200 0.114 0.000 0.868 47 S HN 0.846 nan 8.310 nan 0.000 0.506 48 R N 3.559 124.089 120.500 0.049 0.000 2.323 48 R HA 0.126 4.466 4.340 0.000 0.000 0.198 48 R C 1.611 177.904 176.300 -0.011 0.000 0.988 48 R CA 0.316 56.425 56.100 0.015 0.000 1.041 48 R CB -0.875 29.410 30.300 -0.025 0.000 0.926 48 R HN 0.680 nan 8.270 nan 0.000 0.476 49 L N -0.324 120.871 121.223 -0.046 0.000 2.141 49 L HA -0.093 4.247 4.340 0.000 0.000 0.209 49 L C 0.307 177.083 176.870 -0.157 0.000 1.094 49 L CA 0.881 55.641 54.840 -0.134 0.000 0.763 49 L CB -0.423 41.499 42.059 -0.228 0.000 0.908 49 L HN 0.022 nan 8.230 nan 0.000 0.437 50 Y N 0.993 121.302 120.300 0.014 0.000 2.637 50 Y HA -0.032 4.518 4.550 0.000 0.000 0.350 50 Y C 1.927 177.843 175.900 0.026 0.000 1.069 50 Y CA -0.107 58.011 58.100 0.031 0.000 1.397 50 Y CB 0.085 38.568 38.460 0.037 0.000 1.163 50 Y HN 0.055 nan 8.280 nan 0.000 0.527 51 T N -1.206 113.448 114.554 0.166 0.000 2.962 51 T HA -0.187 4.163 4.350 0.000 0.000 0.270 51 T C 2.081 176.871 174.700 0.151 0.000 1.088 51 T CA 0.889 63.060 62.100 0.118 0.000 1.127 51 T CB -0.128 68.833 68.868 0.155 0.000 0.883 51 T HN 0.666 nan 8.240 nan 0.000 0.493 52 A N 0.859 123.797 122.820 0.197 0.000 1.902 52 A HA -0.052 4.268 4.320 0.000 0.000 0.217 52 A C 2.657 180.340 177.584 0.166 0.000 1.181 52 A CA 1.401 53.556 52.037 0.196 0.000 0.623 52 A CB -1.384 17.788 19.000 0.287 0.000 0.818 52 A HN 0.685 nan 8.150 nan 0.000 0.443 53 c N -1.102 117.591 118.600 0.155 0.000 2.432 53 c HA 0.002 4.572 4.570 0.000 0.000 0.280 53 c C 2.642 176.746 174.090 0.023 0.000 1.353 53 c CA 0.822 57.226 56.329 0.125 0.000 1.766 53 c CB -1.167 41.415 42.510 0.121 0.000 1.924 53 c HN 0.462 nan 8.230 nan 0.000 0.509 54 V N -1.149 118.706 119.914 -0.098 0.000 2.515 54 V HA -0.181 3.939 4.120 0.000 0.000 0.250 54 V C 1.311 177.143 176.094 -0.437 0.000 1.058 54 V CA 1.720 63.829 62.300 -0.318 0.000 1.064 54 V CB -0.669 30.837 31.823 -0.528 0.000 0.675 54 V HN 0.651 nan 8.190 nan 0.000 0.461 55 Y N -1.820 118.412 120.300 -0.112 0.000 2.658 55 Y HA 0.372 4.922 4.550 0.000 0.000 0.276 55 Y C 0.793 176.476 175.900 -0.362 0.000 1.167 55 Y CA -0.478 57.488 58.100 -0.223 0.000 1.230 55 Y CB 0.221 38.513 38.460 -0.280 0.000 1.144 55 Y HN 0.288 nan 8.280 nan 0.000 0.529 56 H N -0.442 118.678 119.070 0.085 0.000 2.855 56 H HA 0.343 4.899 4.556 0.000 0.000 0.363 56 H C -0.762 174.602 175.328 0.061 0.000 1.185 56 H CA -1.487 54.596 56.048 0.058 0.000 1.174 56 H CB 1.775 31.574 29.762 0.061 0.000 1.857 56 H HN -0.100 nan 8.280 nan 0.000 0.565 57 K N 1.250 121.792 120.400 0.238 0.000 2.298 57 K HA 0.328 4.648 4.320 0.000 0.000 0.280 57 K C -0.866 175.940 176.600 0.342 0.000 1.032 57 K CA -0.170 56.204 56.287 0.145 0.000 0.958 57 K CB 0.148 32.602 32.500 -0.077 0.000 0.978 57 K HN 0.339 nan 8.250 nan 0.000 0.472 58 L N 5.011 126.400 121.223 0.277 0.000 2.329 58 L HA 0.441 4.781 4.340 0.000 0.000 0.279 58 L C -0.337 176.806 176.870 0.455 0.000 1.014 58 L CA -1.097 53.949 54.840 0.344 0.000 0.814 58 L CB 1.181 43.347 42.059 0.179 0.000 1.257 58 L HN 0.594 nan 8.230 nan 0.000 0.424 59 F N 2.807 122.990 119.950 0.389 0.000 2.444 59 F HA 0.148 4.675 4.527 0.000 0.000 0.360 59 F C 0.368 176.268 175.800 0.166 0.000 1.106 59 F CA -0.199 58.019 58.000 0.364 0.000 1.170 59 F CB 0.524 39.658 39.000 0.223 0.000 1.113 59 F HN 0.435 nan 8.300 nan 0.000 0.521 60 D N 5.580 125.692 120.400 -0.479 0.000 2.428 60 D HA 0.261 4.901 4.640 0.000 0.000 0.221 60 D C 0.764 176.538 176.300 -0.877 0.000 1.123 60 D CA 0.114 53.824 54.000 -0.484 0.000 0.869 60 D CB 1.646 42.297 40.800 -0.248 0.000 1.032 60 D HN 0.724 nan 8.370 nan 0.000 0.506 61 A N 2.786 125.084 122.820 -0.871 0.000 2.015 61 A HA -0.154 4.166 4.320 0.000 0.000 0.219 61 A C 2.100 179.337 177.584 -0.577 0.000 1.163 61 A CA 1.680 53.141 52.037 -0.960 0.000 0.646 61 A CB -0.300 17.914 19.000 -1.311 0.000 0.806 61 A HN 0.572 nan 8.150 nan 0.000 0.448 62 S N -0.063 115.423 115.700 -0.357 0.000 2.423 62 S HA -0.115 4.355 4.470 0.000 0.000 0.231 62 S C 0.776 175.309 174.600 -0.112 0.000 1.014 62 S CA 1.271 59.374 58.200 -0.163 0.000 0.965 62 S CB -0.345 62.790 63.200 -0.108 0.000 0.785 62 S HN 0.459 nan 8.310 nan 0.000 0.495 63 D N 1.405 121.708 120.400 -0.161 0.000 2.319 63 D HA 0.256 4.896 4.640 0.000 0.000 0.230 63 D C -0.047 176.223 176.300 -0.051 0.000 1.094 63 D CA 0.235 54.178 54.000 -0.096 0.000 0.856 63 D CB 0.452 41.188 40.800 -0.108 0.000 0.915 63 D HN 0.382 nan 8.370 nan 0.000 0.517 64 S N -0.201 115.482 115.700 -0.029 0.000 2.605 64 S HA 0.246 4.716 4.470 0.000 0.000 0.308 64 S C 1.037 175.732 174.600 0.158 0.000 1.113 64 S CA -0.624 57.633 58.200 0.094 0.000 1.049 64 S CB 1.202 64.521 63.200 0.197 0.000 1.001 64 S HN 0.019 nan 8.310 nan 0.000 0.480 65 S N 3.151 118.932 115.700 0.134 0.000 2.561 65 S HA -0.019 4.451 4.470 0.000 0.000 0.225 65 S C 1.274 175.965 174.600 0.153 0.000 0.977 65 S CA 0.748 59.026 58.200 0.130 0.000 0.926 65 S CB -0.333 62.919 63.200 0.088 0.000 0.769 65 S HN 0.777 nan 8.310 nan 0.000 0.533 66 S N -0.507 115.307 115.700 0.190 0.000 2.524 66 S HA 0.220 4.690 4.470 0.000 0.000 0.215 66 S C 0.236 174.977 174.600 0.236 0.000 0.986 66 S CA -0.723 57.585 58.200 0.179 0.000 0.911 66 S CB -0.797 62.499 63.200 0.159 0.000 0.805 66 S HN 0.644 nan 8.310 nan 0.000 0.501 67 Y N 3.024 123.437 120.300 0.188 0.000 2.526 67 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 67 Y C 0.024 176.027 175.900 0.172 0.000 1.156 67 Y CA -0.090 58.150 58.100 0.234 0.000 1.419 67 Y CB 0.392 39.026 38.460 0.290 0.000 1.250 67 Y HN 0.004 nan 8.280 nan 0.000 0.540 68 K N 5.672 125.778 120.400 -0.490 0.000 2.345 68 K HA 0.183 4.503 4.320 0.000 0.000 0.255 68 K C -1.006 175.150 176.600 -0.740 0.000 0.934 68 K CA -0.900 55.090 56.287 -0.495 0.000 0.801 68 K CB 0.670 33.064 32.500 -0.177 0.000 1.137 68 K HN 0.813 nan 8.250 nan 0.000 0.424 69 H N 3.277 121.976 119.070 -0.619 0.000 2.615 69 H HA 0.197 4.753 4.556 0.000 0.000 0.363 69 H C -1.108 174.140 175.328 -0.133 0.000 1.148 69 H CA 0.563 56.412 56.048 -0.331 0.000 1.401 69 H CB 1.081 30.791 29.762 -0.088 0.000 1.461 69 H HN 0.644 nan 8.280 nan 0.000 0.588 70 N N 2.766 121.045 118.700 -0.701 0.000 3.321 70 N HA 0.023 4.763 4.740 0.000 0.000 0.217 70 N C -0.390 174.890 175.510 -0.383 0.000 1.405 70 N CA -0.003 52.800 53.050 -0.411 0.000 0.799 70 N CB 0.319 38.698 38.487 -0.180 0.000 1.619 70 N HN 0.872 nan 8.380 nan 0.000 0.648 71 G N 1.373 109.913 108.800 -0.433 0.000 3.374 71 G HA2 0.036 3.996 3.960 0.000 0.000 0.252 71 G HA3 0.036 3.996 3.960 0.000 0.000 0.252 71 G C 0.232 175.125 174.900 -0.012 0.000 1.326 71 G CA 0.243 45.238 45.100 -0.175 0.000 1.133 71 G HN 0.404 nan 8.290 nan 0.000 0.528 72 T N 1.590 116.142 114.554 -0.003 0.000 2.817 72 T HA 0.142 4.492 4.350 0.000 0.000 0.295 72 T C 0.467 175.192 174.700 0.041 0.000 0.958 72 T CA 0.149 62.254 62.100 0.009 0.000 1.157 72 T CB 1.318 70.178 68.868 -0.014 0.000 0.898 72 T HN 0.398 nan 8.240 nan 0.000 0.536 73 E N 1.906 122.128 120.200 0.036 0.000 2.392 73 E HA 0.399 4.749 4.350 0.000 0.000 0.259 73 E C -0.521 176.076 176.600 -0.005 0.000 1.108 73 E CA -0.654 55.770 56.400 0.039 0.000 0.916 73 E CB 0.444 30.158 29.700 0.025 0.000 0.989 73 E HN 0.318 nan 8.360 nan 0.000 0.432 74 L N -1.243 119.962 121.223 -0.030 0.000 2.556 74 L HA 0.475 4.815 4.340 0.000 0.000 0.257 74 L C -0.685 176.123 176.870 -0.104 0.000 0.955 74 L CA -0.773 54.028 54.840 -0.065 0.000 0.850 74 L CB 0.942 42.958 42.059 -0.072 0.000 1.398 74 L HN 0.236 nan 8.230 nan 0.000 0.412 75 T N 3.101 117.589 114.554 -0.109 0.000 2.807 75 T HA 0.812 5.162 4.350 0.000 0.000 0.279 75 T C -0.354 174.236 174.700 -0.183 0.000 0.993 75 T CA -0.258 61.755 62.100 -0.145 0.000 0.970 75 T CB 1.231 70.036 68.868 -0.104 0.000 0.950 75 T HN 0.565 nan 8.240 nan 0.000 0.441 76 L N 4.170 125.232 121.223 -0.268 0.000 2.298 76 L HA 0.565 4.905 4.340 0.000 0.000 0.284 76 L C 0.094 176.696 176.870 -0.447 0.000 1.013 76 L CA -0.827 53.790 54.840 -0.372 0.000 0.824 76 L CB 1.297 43.099 42.059 -0.429 0.000 1.221 76 L HN 0.417 nan 8.230 nan 0.000 0.418 77 R N 3.351 123.596 120.500 -0.425 0.000 2.310 77 R HA 0.549 4.889 4.340 0.000 0.000 0.324 77 R C -1.297 174.784 176.300 -0.365 0.000 0.955 77 R CA -0.596 55.332 56.100 -0.287 0.000 0.830 77 R CB 1.117 31.341 30.300 -0.127 0.000 1.154 77 R HN 0.363 nan 8.270 nan 0.000 0.458 78 Y N 0.124 120.478 120.300 0.089 0.000 2.519 78 Y HA 0.189 4.739 4.550 0.000 0.000 0.324 78 Y C 1.748 177.692 175.900 0.073 0.000 1.214 78 Y CA -0.692 57.468 58.100 0.099 0.000 1.260 78 Y CB 1.366 39.914 38.460 0.147 0.000 1.311 78 Y HN 0.538 nan 8.280 nan 0.000 0.505 79 S N -0.104 115.743 115.700 0.243 0.000 2.393 79 S HA -0.276 4.194 4.470 0.000 0.000 0.234 79 S C 1.697 176.372 174.600 0.125 0.000 1.064 79 S CA 2.584 60.875 58.200 0.151 0.000 1.088 79 S CB -0.592 62.689 63.200 0.136 0.000 0.939 79 S HN 0.939 nan 8.310 nan 0.000 0.448 80 T N -2.007 112.628 114.554 0.134 0.000 3.087 80 T HA 0.439 4.789 4.350 0.000 0.000 0.237 80 T C 0.893 175.622 174.700 0.048 0.000 0.990 80 T CA 0.412 62.553 62.100 0.067 0.000 1.160 80 T CB -0.247 68.634 68.868 0.021 0.000 0.923 80 T HN 0.401 nan 8.240 nan 0.000 0.442 81 G N 0.236 109.085 108.800 0.082 0.000 2.568 81 G HA2 0.590 4.550 3.960 0.000 0.000 0.313 81 G HA3 0.590 4.550 3.960 0.000 0.000 0.313 81 G C -1.433 173.659 174.900 0.319 0.000 1.227 81 G CA -0.605 44.551 45.100 0.093 0.000 0.979 81 G HN 0.265 nan 8.290 nan 0.000 0.486 82 T N -0.260 114.493 114.554 0.331 0.000 2.921 82 T HA 0.581 4.931 4.350 0.000 0.000 0.297 82 T C -0.387 174.365 174.700 0.087 0.000 1.013 82 T CA -0.369 61.835 62.100 0.174 0.000 0.990 82 T CB 1.499 70.402 68.868 0.059 0.000 1.023 82 T HN 1.124 nan 8.240 nan 0.000 0.447 83 V N 0.133 119.954 119.914 -0.154 0.000 3.001 83 V HA 1.013 5.133 4.120 0.000 0.000 0.314 83 V C -0.510 175.356 176.094 -0.381 0.000 1.099 83 V CA -0.621 61.426 62.300 -0.421 0.000 0.989 83 V CB 2.212 33.470 31.823 -0.941 0.000 1.040 83 V HN 0.802 nan 8.190 nan 0.000 0.434 84 S N 0.402 115.888 115.700 -0.357 0.000 2.595 84 S HA 1.036 5.506 4.470 0.000 0.000 0.281 84 S C 0.078 174.542 174.600 -0.226 0.000 1.117 84 S CA 0.128 58.179 58.200 -0.247 0.000 0.873 84 S CB 1.818 64.931 63.200 -0.145 0.000 1.108 84 S HN 1.788 nan 8.310 nan 0.000 0.477 85 G N 0.657 109.374 108.800 -0.138 0.000 2.485 85 G HA2 0.564 4.524 3.960 0.000 0.000 0.182 85 G HA3 0.564 4.524 3.960 0.000 0.000 0.182 85 G C -2.047 172.885 174.900 0.053 0.000 1.172 85 G CA -0.309 44.748 45.100 -0.073 0.000 0.996 85 G HN 0.952 nan 8.290 nan 0.000 0.496 86 F N -1.557 118.333 119.950 -0.101 0.000 2.685 86 F HA 0.888 5.415 4.527 0.000 0.000 0.315 86 F C -1.371 174.330 175.800 -0.164 0.000 1.126 86 F CA -1.550 56.383 58.000 -0.113 0.000 0.950 86 F CB 0.955 39.901 39.000 -0.090 0.000 1.360 86 F HN 0.452 nan 8.300 nan 0.000 0.469 87 L N 1.788 122.992 121.223 -0.032 0.000 2.375 87 L HA 0.716 5.056 4.340 0.000 0.000 0.271 87 L C -0.125 176.598 176.870 -0.244 0.000 1.107 87 L CA 0.087 54.796 54.840 -0.217 0.000 0.806 87 L CB 1.299 43.276 42.059 -0.137 0.000 1.146 87 L HN 0.853 nan 8.230 nan 0.000 0.447 88 S N 1.240 116.630 115.700 -0.517 0.000 2.618 88 S HA 0.570 5.040 4.470 0.000 0.000 0.277 88 S C -1.156 173.194 174.600 -0.416 0.000 1.138 88 S CA -0.691 57.266 58.200 -0.405 0.000 0.844 88 S CB 2.378 65.397 63.200 -0.302 0.000 1.127 88 S HN 0.536 nan 8.310 nan 0.000 0.474 89 Q N 0.838 120.551 119.800 -0.145 0.000 2.365 89 Q HA 0.635 4.975 4.340 0.000 0.000 0.269 89 Q C -1.888 174.238 176.000 0.210 0.000 1.061 89 Q CA -0.449 55.367 55.803 0.021 0.000 0.816 89 Q CB 1.583 30.300 28.738 -0.035 0.000 1.325 89 Q HN 0.687 nan 8.270 nan 0.000 0.446 90 D N 1.514 122.077 120.400 0.273 0.000 2.764 90 D HA 0.311 4.951 4.640 0.000 0.000 0.293 90 D C -1.261 175.122 176.300 0.139 0.000 1.287 90 D CA -0.464 53.693 54.000 0.261 0.000 0.768 90 D CB 1.270 42.302 40.800 0.387 0.000 1.288 90 D HN 0.554 nan 8.370 nan 0.000 0.426 91 I N 1.728 122.364 120.570 0.110 0.000 2.441 91 I HA 0.318 4.488 4.170 0.000 0.000 0.287 91 I C 0.161 176.282 176.117 0.006 0.000 1.049 91 I CA -0.263 61.071 61.300 0.056 0.000 1.381 91 I CB 0.726 38.764 38.000 0.064 0.000 1.409 91 I HN 0.151 nan 8.210 nan 0.000 0.523 92 I N 5.267 125.821 120.570 -0.025 0.000 2.378 92 I HA 0.233 4.403 4.170 0.000 0.000 0.291 92 I C -0.102 176.007 176.117 -0.013 0.000 0.992 92 I CA -0.435 60.828 61.300 -0.062 0.000 1.154 92 I CB 1.856 39.783 38.000 -0.121 0.000 1.315 92 I HN 0.476 nan 8.210 nan 0.000 0.448 93 T N 5.935 120.491 114.554 0.004 0.000 2.727 93 T HA 0.290 4.640 4.350 0.000 0.000 0.298 93 T C 0.012 174.733 174.700 0.035 0.000 0.942 93 T CA -0.299 61.814 62.100 0.022 0.000 0.997 93 T CB 0.665 69.552 68.868 0.031 0.000 0.917 93 T HN 0.237 nan 8.240 nan 0.000 0.487 94 V N 3.221 123.156 119.914 0.036 0.000 2.257 94 V HA 0.528 4.648 4.120 0.000 0.000 0.269 94 V C 1.068 177.172 176.094 0.018 0.000 1.040 94 V CA -0.759 61.572 62.300 0.052 0.000 0.813 94 V CB 0.359 32.219 31.823 0.061 0.000 1.065 94 V HN 1.143 nan 8.190 nan 0.000 0.457 95 G N 3.364 112.176 108.800 0.021 0.000 2.359 95 G HA2 0.113 4.073 3.960 0.000 0.000 0.298 95 G HA3 0.113 4.073 3.960 0.000 0.000 0.298 95 G C 1.109 176.014 174.900 0.009 0.000 1.030 95 G CA 0.484 45.588 45.100 0.007 0.000 1.149 95 G HN 2.123 nan 8.290 nan 0.000 0.512 96 G N -1.338 107.471 108.800 0.015 0.000 2.205 96 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 96 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 96 G C 0.466 175.373 174.900 0.013 0.000 0.980 96 G CA 0.535 45.644 45.100 0.015 0.000 0.632 96 G HN 1.356 nan 8.290 nan 0.000 0.533 97 I N 2.021 122.597 120.570 0.011 0.000 2.412 97 I HA 0.512 4.682 4.170 0.000 0.000 0.296 97 I C 0.711 176.834 176.117 0.010 0.000 0.987 97 I CA -0.188 61.116 61.300 0.008 0.000 1.180 97 I CB 1.917 39.919 38.000 0.004 0.000 1.340 97 I HN 0.247 nan 8.210 nan 0.000 0.455 98 T N 3.485 118.045 114.554 0.009 0.000 2.855 98 T HA 0.717 5.067 4.350 0.000 0.000 0.281 98 T C -0.743 173.961 174.700 0.006 0.000 1.007 98 T CA -0.819 61.288 62.100 0.011 0.000 1.009 98 T CB 1.977 70.856 68.868 0.018 0.000 0.983 98 T HN 0.363 nan 8.240 nan 0.000 0.455 99 V N 2.280 122.198 119.914 0.006 0.000 2.752 99 V HA 0.478 4.598 4.120 0.000 0.000 0.302 99 V C -0.395 175.707 176.094 0.012 0.000 1.133 99 V CA -0.505 61.797 62.300 0.003 0.000 0.919 99 V CB 2.335 34.153 31.823 -0.009 0.000 1.026 99 V HN 1.198 nan 8.190 nan 0.000 0.429 100 T N 5.796 120.361 114.554 0.019 0.000 2.853 100 T HA 0.456 4.806 4.350 0.000 0.000 0.298 100 T C -0.446 174.276 174.700 0.037 0.000 0.978 100 T CA 0.397 62.517 62.100 0.035 0.000 1.152 100 T CB 0.827 69.714 68.868 0.031 0.000 0.914 100 T HN 0.797 nan 8.240 nan 0.000 0.539 101 Q N 2.576 122.415 119.800 0.065 0.000 2.309 101 Q HA 0.433 4.773 4.340 0.000 0.000 0.273 101 Q C -1.352 174.739 176.000 0.151 0.000 1.040 101 Q CA -0.618 55.233 55.803 0.081 0.000 0.834 101 Q CB 1.393 30.163 28.738 0.053 0.000 1.345 101 Q HN 0.465 nan 8.270 nan 0.000 0.414 102 M N 5.037 124.697 119.600 0.100 0.000 2.084 102 M HA 0.395 4.875 4.480 0.000 0.000 0.351 102 M C -1.042 175.324 176.300 0.110 0.000 1.240 102 M CA -0.205 55.129 55.300 0.056 0.000 1.083 102 M CB -0.310 32.285 32.600 -0.008 0.000 1.593 102 M HN 0.683 nan 8.290 nan 0.000 0.463 103 F N 0.608 120.501 119.950 -0.094 0.000 2.664 103 F HA 0.929 5.456 4.527 0.000 0.000 0.329 103 F C 0.082 175.805 175.800 -0.128 0.000 1.090 103 F CA -1.524 56.408 58.000 -0.113 0.000 0.978 103 F CB 0.819 39.706 39.000 -0.188 0.000 1.378 103 F HN 0.474 nan 8.300 nan 0.000 0.495 104 G N 0.634 109.417 108.800 -0.029 0.000 2.335 104 G HA2 0.437 4.397 3.960 0.000 0.000 0.316 104 G HA3 0.437 4.397 3.960 0.000 0.000 0.316 104 G C -1.289 173.500 174.900 -0.185 0.000 1.129 104 G CA -0.609 44.373 45.100 -0.197 0.000 0.899 104 G HN 0.691 nan 8.290 nan 0.000 0.448 105 E N 1.255 121.113 120.200 -0.570 0.000 2.223 105 E HA 0.259 4.609 4.350 0.000 0.000 0.282 105 E C -0.455 175.863 176.600 -0.471 0.000 1.046 105 E CA -0.267 55.829 56.400 -0.507 0.000 0.857 105 E CB 1.903 31.074 29.700 -0.882 0.000 1.055 105 E HN 0.168 nan 8.360 nan 0.000 0.409 106 V N 3.522 123.318 119.914 -0.197 0.000 2.394 106 V HA 0.096 4.216 4.120 0.000 0.000 0.282 106 V C 1.064 177.073 176.094 -0.143 0.000 1.031 106 V CA -0.110 62.053 62.300 -0.229 0.000 0.881 106 V CB 1.433 33.055 31.823 -0.334 0.000 0.982 106 V HN 0.885 nan 8.190 nan 0.000 0.451 107 T N 0.500 114.980 114.554 -0.124 0.000 2.971 107 T HA 0.309 4.659 4.350 0.000 0.000 0.252 107 T C 0.349 174.923 174.700 -0.210 0.000 1.022 107 T CA -0.108 61.965 62.100 -0.044 0.000 0.980 107 T CB 0.278 69.209 68.868 0.106 0.000 1.044 107 T HN 0.586 nan 8.240 nan 0.000 0.501 108 E N 1.094 121.060 120.200 -0.390 0.000 2.165 108 E HA 0.594 4.944 4.350 0.000 0.000 0.266 108 E C -1.403 174.742 176.600 -0.758 0.000 0.889 108 E CA -0.379 55.553 56.400 -0.779 0.000 0.756 108 E CB 2.053 31.521 29.700 -0.386 0.000 1.131 108 E HN 0.233 nan 8.360 nan 0.000 0.411 109 M N 4.402 123.410 119.600 -0.987 0.000 2.167 109 M HA 0.270 4.750 4.480 0.000 0.000 0.218 109 M C -2.854 173.420 176.300 -0.043 0.000 0.968 109 M CA -1.774 53.266 55.300 -0.433 0.000 1.004 109 M CB 1.495 33.902 32.600 -0.321 0.000 2.485 109 M HN 0.145 nan 8.290 nan 0.000 0.404 110 P HA 0.139 nan 4.420 nan 0.000 0.267 110 P C 0.100 177.576 177.300 0.294 0.000 1.200 110 P CA 0.176 63.445 63.100 0.282 0.000 0.772 110 P CB 0.777 32.618 31.700 0.235 0.000 0.855 111 A N 3.796 126.751 122.820 0.224 0.000 1.933 111 A HA -0.089 4.231 4.320 0.000 0.000 0.218 111 A C 1.049 178.686 177.584 0.088 0.000 1.175 111 A CA 1.115 53.247 52.037 0.158 0.000 0.628 111 A CB -0.730 18.340 19.000 0.116 0.000 0.814 111 A HN 0.558 nan 8.150 nan 0.000 0.444 112 L N 1.101 122.362 121.223 0.062 0.000 2.255 112 L HA 0.303 4.643 4.340 0.000 0.000 0.289 112 L C -1.945 174.887 176.870 -0.064 0.000 1.046 112 L CA -1.469 53.364 54.840 -0.012 0.000 0.816 112 L CB 1.833 43.891 42.059 -0.002 0.000 1.197 112 L HN 0.144 nan 8.230 nan 0.000 0.427 113 P HA 0.125 nan 4.420 nan 0.000 0.282 113 P C 0.835 177.963 177.300 -0.287 0.000 1.327 113 P CA 0.094 63.026 63.100 -0.281 0.000 0.949 113 P CB 0.271 31.762 31.700 -0.349 0.000 1.445 114 F N -0.643 119.326 119.950 0.031 0.000 2.699 114 F HA 0.040 4.567 4.527 0.000 0.000 0.298 114 F C 2.327 178.155 175.800 0.047 0.000 1.154 114 F CA 0.522 58.534 58.000 0.021 0.000 1.457 114 F CB -0.472 38.575 39.000 0.079 0.000 1.106 114 F HN -0.172 nan 8.300 nan 0.000 0.585 115 M N -0.272 119.406 119.600 0.130 0.000 2.296 115 M HA -0.095 4.385 4.480 0.000 0.000 0.265 115 M C 2.040 178.297 176.300 -0.071 0.000 1.064 115 M CA 1.418 56.734 55.300 0.026 0.000 1.109 115 M CB -0.829 31.782 32.600 0.019 0.000 1.396 115 M HN 0.241 nan 8.290 nan 0.000 0.430 116 L N -0.606 120.568 121.223 -0.081 0.000 2.313 116 L HA 0.080 4.420 4.340 0.000 0.000 0.214 116 L C 1.178 177.931 176.870 -0.195 0.000 1.119 116 L CA -0.244 54.527 54.840 -0.116 0.000 0.809 116 L CB -0.891 41.121 42.059 -0.079 0.000 0.933 116 L HN 0.082 nan 8.230 nan 0.000 0.449 117 A N 0.898 123.566 122.820 -0.254 0.000 2.515 117 A HA 0.022 4.342 4.320 0.000 0.000 0.263 117 A C 1.140 178.421 177.584 -0.504 0.000 1.096 117 A CA -0.074 51.586 52.037 -0.628 0.000 0.769 117 A CB 0.141 18.510 19.000 -1.051 0.000 1.040 117 A HN 0.199 nan 8.150 nan 0.000 0.505 118 E N 1.894 121.746 120.200 -0.580 0.000 2.371 118 E HA 0.002 4.352 4.350 0.000 0.000 0.194 118 E C 0.186 176.361 176.600 -0.707 0.000 1.012 118 E CA 0.375 56.432 56.400 -0.570 0.000 0.860 118 E CB -0.158 29.153 29.700 -0.650 0.000 0.811 118 E HN 0.784 nan 8.360 nan 0.000 0.502 119 F N 0.151 119.651 119.950 -0.751 0.000 2.371 119 F HA 0.349 4.876 4.527 0.000 0.000 0.329 119 F C 0.954 176.453 175.800 -0.502 0.000 1.107 119 F CA -0.913 56.665 58.000 -0.703 0.000 1.137 119 F CB 0.747 39.398 39.000 -0.580 0.000 1.214 119 F HN -0.358 nan 8.300 nan 0.000 0.536 120 D N 0.995 121.213 120.400 -0.304 0.000 2.216 120 D HA 0.203 4.843 4.640 0.000 0.000 0.208 120 D C 0.910 176.922 176.300 -0.481 0.000 0.960 120 D CA 1.175 54.901 54.000 -0.457 0.000 0.861 120 D CB 0.331 41.098 40.800 -0.055 0.000 0.985 120 D HN 0.768 nan 8.370 nan 0.000 0.493 121 G N -0.578 107.934 108.800 -0.481 0.000 2.870 121 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 121 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 121 G C -1.644 172.648 174.900 -1.014 0.000 1.324 121 G CA -0.362 44.017 45.100 -1.200 0.000 0.808 121 G HN -0.046 nan 8.290 nan 0.000 0.535 122 V N -0.319 118.796 119.914 -1.332 0.000 2.808 122 V HA 0.543 4.663 4.120 0.000 0.000 0.308 122 V C -0.722 175.004 176.094 -0.614 0.000 1.099 122 V CA -0.674 61.123 62.300 -0.838 0.000 0.920 122 V CB 1.845 33.337 31.823 -0.552 0.000 1.014 122 V HN 0.567 nan 8.190 nan 0.000 0.425 123 V N 3.358 122.958 119.914 -0.523 0.000 2.293 123 V HA 0.543 4.663 4.120 0.000 0.000 0.275 123 V C 0.904 176.907 176.094 -0.152 0.000 1.021 123 V CA -0.307 61.784 62.300 -0.349 0.000 0.815 123 V CB 1.469 33.001 31.823 -0.486 0.000 1.025 123 V HN 1.022 nan 8.190 nan 0.000 0.448 124 G N 5.451 114.224 108.800 -0.045 0.000 2.354 124 G HA2 0.327 4.287 3.960 0.000 0.000 0.266 124 G HA3 0.327 4.287 3.960 0.000 0.000 0.266 124 G C 0.547 175.453 174.900 0.009 0.000 1.242 124 G CA -0.384 44.734 45.100 0.030 0.000 0.923 124 G HN 0.535 nan 8.290 nan 0.000 0.476 125 M N 2.978 122.564 119.600 -0.024 0.000 2.419 125 M HA 0.189 4.669 4.480 0.000 0.000 0.252 125 M C 1.343 177.706 176.300 0.105 0.000 1.143 125 M CA -0.728 54.491 55.300 -0.136 0.000 0.985 125 M CB 0.117 32.467 32.600 -0.417 0.000 1.489 125 M HN 0.504 nan 8.290 nan 0.000 0.484 126 G N -0.002 108.907 108.800 0.180 0.000 2.535 126 G HA2 0.458 4.418 3.960 0.000 0.000 0.282 126 G HA3 0.458 4.418 3.960 0.000 0.000 0.282 126 G C -0.704 174.256 174.900 0.100 0.000 1.350 126 G CA -0.499 44.775 45.100 0.290 0.000 1.039 126 G HN 0.150 nan 8.290 nan 0.000 0.509 127 F N -1.109 118.870 119.950 0.049 0.000 2.370 127 F HA 0.327 4.854 4.527 0.000 0.000 0.324 127 F C 1.635 177.449 175.800 0.024 0.000 1.116 127 F CA -0.540 57.459 58.000 -0.002 0.000 1.123 127 F CB 1.497 40.419 39.000 -0.130 0.000 1.238 127 F HN 0.285 nan 8.300 nan 0.000 0.536 128 I N 0.837 121.535 120.570 0.214 0.000 2.530 128 I HA -0.257 3.913 4.170 0.000 0.000 0.257 128 I C 1.646 177.824 176.117 0.101 0.000 1.179 128 I CA 1.424 62.801 61.300 0.129 0.000 1.440 128 I CB -0.070 37.991 38.000 0.101 0.000 1.087 128 I HN 0.701 nan 8.210 nan 0.000 0.440 129 E N 0.271 120.536 120.200 0.108 0.000 2.150 129 E HA -0.211 4.139 4.350 0.000 0.000 0.193 129 E C 1.729 178.352 176.600 0.039 0.000 0.985 129 E CA 1.008 57.433 56.400 0.042 0.000 0.814 129 E CB 0.010 29.700 29.700 -0.016 0.000 0.752 129 E HN 0.578 nan 8.360 nan 0.000 0.466 130 Q N -0.242 119.601 119.800 0.071 0.000 2.320 130 Q HA 0.256 4.596 4.340 0.000 0.000 0.201 130 Q C -0.231 175.806 176.000 0.061 0.000 0.910 130 Q CA -0.064 55.776 55.803 0.062 0.000 0.946 130 Q CB 0.918 29.709 28.738 0.088 0.000 1.062 130 Q HN 0.084 nan 8.270 nan 0.000 0.503 131 A N 1.543 124.402 122.820 0.065 0.000 2.396 131 A HA 0.277 4.597 4.320 0.000 0.000 0.279 131 A C 0.033 177.632 177.584 0.026 0.000 1.165 131 A CA -0.265 51.804 52.037 0.054 0.000 0.824 131 A CB -0.123 18.914 19.000 0.060 0.000 1.100 131 A HN 0.262 nan 8.150 nan 0.000 0.516 132 I N 2.242 122.818 120.570 0.010 0.000 2.556 132 I HA 0.338 4.508 4.170 0.000 0.000 0.284 132 I C 1.459 177.570 176.117 -0.010 0.000 1.114 132 I CA 1.392 62.685 61.300 -0.012 0.000 1.418 132 I CB 0.826 38.803 38.000 -0.039 0.000 1.394 132 I HN 1.007 nan 8.210 nan 0.000 0.552 133 G N 5.423 114.216 108.800 -0.013 0.000 2.143 133 G HA2 -0.358 3.602 3.960 0.000 0.000 0.249 133 G HA3 -0.358 3.602 3.960 0.000 0.000 0.249 133 G C 0.767 175.664 174.900 -0.004 0.000 0.981 133 G CA 0.407 45.500 45.100 -0.012 0.000 0.665 133 G HN 1.022 nan 8.290 nan 0.000 0.528 134 R N -2.877 117.625 120.500 0.004 0.000 3.847 134 R HA -0.162 4.178 4.340 0.000 0.000 0.304 134 R C 0.121 176.430 176.300 0.014 0.000 1.203 134 R CA 1.409 57.515 56.100 0.011 0.000 0.835 134 R CB -2.667 27.637 30.300 0.007 0.000 1.253 134 R HN 1.202 nan 8.270 nan 0.000 0.516 135 V N 1.351 121.274 119.914 0.015 0.000 2.637 135 V HA 0.137 4.257 4.120 0.000 0.000 0.296 135 V C 0.983 177.096 176.094 0.031 0.000 1.046 135 V CA 0.561 62.871 62.300 0.017 0.000 1.066 135 V CB 1.444 33.275 31.823 0.013 0.000 0.968 135 V HN 0.413 nan 8.190 nan 0.000 0.483 136 T N 8.467 123.038 114.554 0.029 0.000 2.784 136 T HA 0.175 4.525 4.350 0.000 0.000 0.291 136 T C -2.190 172.536 174.700 0.045 0.000 0.942 136 T CA -0.454 61.667 62.100 0.036 0.000 1.161 136 T CB 0.582 69.465 68.868 0.025 0.000 0.885 136 T HN 0.521 nan 8.240 nan 0.000 0.534 137 P HA 0.204 nan 4.420 nan 0.000 0.272 137 P C 1.148 178.486 177.300 0.062 0.000 1.230 137 P CA -0.474 62.666 63.100 0.066 0.000 0.788 137 P CB 0.654 32.403 31.700 0.083 0.000 0.949 138 I N 0.968 121.574 120.570 0.060 0.000 2.286 138 I HA -0.240 3.930 4.170 0.000 0.000 0.248 138 I C 1.880 178.037 176.117 0.068 0.000 1.115 138 I CA 1.344 62.675 61.300 0.051 0.000 1.392 138 I CB -0.184 37.840 38.000 0.040 0.000 1.065 138 I HN 0.228 nan 8.210 nan 0.000 0.418 139 F N 1.592 121.506 119.950 -0.061 0.000 2.234 139 F HA -0.253 4.274 4.527 0.000 0.000 0.299 139 F C 1.827 177.624 175.800 -0.004 0.000 1.087 139 F CA 1.974 59.939 58.000 -0.060 0.000 1.340 139 F CB -0.131 38.803 39.000 -0.111 0.000 1.031 139 F HN 0.159 nan 8.300 nan 0.000 0.500 140 D N -0.225 120.190 120.400 0.026 0.000 2.117 140 D HA -0.197 4.443 4.640 0.000 0.000 0.197 140 D C 1.688 177.936 176.300 -0.086 0.000 0.987 140 D CA 1.664 55.644 54.000 -0.033 0.000 0.829 140 D CB -0.357 40.463 40.800 0.033 0.000 0.961 140 D HN 0.371 nan 8.370 nan 0.000 0.460 141 N N -0.236 118.431 118.700 -0.056 0.000 2.223 141 N HA -0.056 4.684 4.740 0.000 0.000 0.185 141 N C 1.533 176.986 175.510 -0.096 0.000 1.016 141 N CA 0.463 53.481 53.050 -0.055 0.000 0.863 141 N CB 0.097 38.571 38.487 -0.021 0.000 0.983 141 N HN 0.166 nan 8.380 nan 0.000 0.429 142 I N 0.444 120.917 120.570 -0.162 0.000 2.406 142 I HA -0.138 4.032 4.170 0.000 0.000 0.249 142 I C 1.800 177.763 176.117 -0.257 0.000 1.122 142 I CA 0.684 61.866 61.300 -0.196 0.000 1.431 142 I CB -0.041 37.828 38.000 -0.218 0.000 1.087 142 I HN 0.113 nan 8.210 nan 0.000 0.424 143 I N 0.175 120.521 120.570 -0.374 0.000 2.264 143 I HA -0.299 3.871 4.170 0.000 0.000 0.248 143 I C 2.535 178.566 176.117 -0.142 0.000 1.111 143 I CA 1.225 62.351 61.300 -0.289 0.000 1.382 143 I CB -0.224 37.607 38.000 -0.282 0.000 1.060 143 I HN 0.148 nan 8.210 nan 0.000 0.418 144 S N 0.387 116.020 115.700 -0.111 0.000 2.383 144 S HA -0.229 4.241 4.470 0.000 0.000 0.227 144 S C 1.872 176.442 174.600 -0.050 0.000 1.026 144 S CA 1.443 59.605 58.200 -0.062 0.000 0.981 144 S CB -0.296 62.877 63.200 -0.045 0.000 0.818 144 S HN 0.607 nan 8.310 nan 0.000 0.472 145 Q N 0.785 120.550 119.800 -0.057 0.000 2.436 145 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 145 Q C 1.096 177.074 176.000 -0.037 0.000 0.965 145 Q CA 0.700 56.479 55.803 -0.040 0.000 0.910 145 Q CB -0.550 28.167 28.738 -0.035 0.000 0.980 145 Q HN 0.407 nan 8.270 nan 0.000 0.491 146 G N 1.240 110.011 108.800 -0.049 0.000 2.273 146 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 146 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 146 G C 0.566 175.451 174.900 -0.025 0.000 1.047 146 G CA 0.431 45.509 45.100 -0.036 0.000 0.869 146 G HN 0.695 nan 8.290 nan 0.000 0.502 147 V N -3.049 116.848 119.914 -0.030 0.000 3.431 147 V HA 0.505 4.625 4.120 0.000 0.000 0.253 147 V C 1.540 177.632 176.094 -0.004 0.000 1.184 147 V CA 0.401 62.692 62.300 -0.014 0.000 1.104 147 V CB -0.102 31.713 31.823 -0.013 0.000 0.799 147 V HN 0.374 nan 8.190 nan 0.000 0.462 148 L N 1.012 122.228 121.223 -0.011 0.000 2.439 148 L HA 0.260 4.600 4.340 0.000 0.000 0.269 148 L C 1.695 178.585 176.870 0.032 0.000 1.179 148 L CA 0.060 54.911 54.840 0.018 0.000 0.828 148 L CB 0.478 42.550 42.059 0.021 0.000 1.106 148 L HN 0.097 nan 8.230 nan 0.000 0.467 149 K N 0.742 121.172 120.400 0.051 0.000 2.026 149 K HA -0.034 4.286 4.320 0.000 0.000 0.208 149 K C 0.179 176.813 176.600 0.056 0.000 1.048 149 K CA 1.360 57.678 56.287 0.051 0.000 0.929 149 K CB 0.222 32.758 32.500 0.060 0.000 0.713 149 K HN 0.544 nan 8.250 nan 0.000 0.439 150 E N -0.387 119.861 120.200 0.080 0.000 2.408 150 E HA 0.104 4.454 4.350 0.000 0.000 0.275 150 E C -1.519 175.165 176.600 0.139 0.000 0.935 150 E CA -0.573 55.878 56.400 0.086 0.000 0.775 150 E CB 1.759 31.505 29.700 0.076 0.000 1.277 150 E HN -0.006 nan 8.360 nan 0.000 0.455 151 D N 1.969 122.455 120.400 0.144 0.000 2.801 151 D HA 0.130 4.770 4.640 0.000 0.000 0.232 151 D C -0.407 176.107 176.300 0.357 0.000 1.128 151 D CA 0.376 54.525 54.000 0.249 0.000 1.003 151 D CB -0.045 40.859 40.800 0.173 0.000 1.110 151 D HN 0.172 nan 8.370 nan 0.000 0.477 152 V N -1.564 118.565 119.914 0.358 0.000 3.114 152 V HA 0.873 4.993 4.120 0.000 0.000 0.308 152 V C -1.057 175.136 176.094 0.164 0.000 1.168 152 V CA -1.218 61.159 62.300 0.128 0.000 1.015 152 V CB 2.192 34.005 31.823 -0.016 0.000 1.050 152 V HN 0.026 nan 8.190 nan 0.000 0.433 153 F N 0.108 119.976 119.950 -0.136 0.000 2.613 153 F HA 0.965 5.492 4.527 0.000 0.000 0.310 153 F C -0.461 175.293 175.800 -0.076 0.000 1.085 153 F CA -0.701 57.191 58.000 -0.179 0.000 0.945 153 F CB 1.592 40.317 39.000 -0.458 0.000 1.298 153 F HN 0.590 nan 8.300 nan 0.000 0.455 154 S N 1.151 116.903 115.700 0.086 0.000 2.599 154 S HA 0.770 5.240 4.470 0.000 0.000 0.287 154 S C -1.731 172.775 174.600 -0.157 0.000 1.105 154 S CA -0.637 57.569 58.200 0.009 0.000 0.899 154 S CB 1.843 65.100 63.200 0.095 0.000 1.100 154 S HN 0.509 nan 8.310 nan 0.000 0.482 155 F N 1.778 121.473 119.950 -0.424 0.000 2.529 155 F HA 0.483 5.010 4.527 0.000 0.000 0.320 155 F C -0.796 174.613 175.800 -0.652 0.000 1.118 155 F CA -0.715 57.014 58.000 -0.453 0.000 0.915 155 F CB 1.412 40.134 39.000 -0.463 0.000 1.161 155 F HN 0.618 nan 8.300 nan 0.000 0.445 156 Y N 4.570 124.666 120.300 -0.339 0.000 2.328 156 Y HA 0.470 5.020 4.550 0.000 0.000 0.336 156 Y C -1.741 174.178 175.900 0.031 0.000 0.960 156 Y CA -1.560 56.464 58.100 -0.127 0.000 1.134 156 Y CB 0.707 39.190 38.460 0.039 0.000 1.166 156 Y HN 0.541 nan 8.280 nan 0.000 0.464 157 Y N 5.848 125.796 120.300 -0.587 0.000 2.334 157 Y HA 0.231 4.781 4.550 0.000 0.000 0.336 157 Y C 0.212 175.653 175.900 -0.766 0.000 0.960 157 Y CA -1.265 56.386 58.100 -0.748 0.000 1.164 157 Y CB 1.293 39.204 38.460 -0.915 0.000 1.155 157 Y HN 0.630 nan 8.280 nan 0.000 0.478 158 N N 2.421 120.816 118.700 -0.509 0.000 2.445 158 N HA 0.183 4.923 4.740 0.000 0.000 0.264 158 N C -0.490 175.044 175.510 0.040 0.000 1.227 158 N CA -0.382 52.500 53.050 -0.280 0.000 0.963 158 N CB 0.694 39.123 38.487 -0.097 0.000 1.188 158 N HN 0.564 nan 8.380 nan 0.000 0.491 159 R N 0.482 121.025 120.500 0.073 0.000 2.582 159 R HA 0.150 4.490 4.340 0.000 0.000 0.271 159 R C -0.584 175.765 176.300 0.082 0.000 1.078 159 R CA -0.256 55.906 56.100 0.103 0.000 1.127 159 R CB 0.179 30.535 30.300 0.095 0.000 1.038 159 R HN 0.532 nan 8.270 nan 0.000 0.500 160 D N 0.105 120.546 120.400 0.068 0.000 2.350 160 D HA 0.187 4.827 4.640 0.000 0.000 0.249 160 D C -0.982 175.337 176.300 0.032 0.000 1.119 160 D CA 0.198 54.209 54.000 0.019 0.000 0.886 160 D CB 0.707 41.493 40.800 -0.024 0.000 1.195 160 D HN 0.446 nan 8.370 nan 0.000 0.437 161 S N 1.950 117.663 115.700 0.022 0.000 2.614 161 S HA 0.335 4.805 4.470 0.000 0.000 0.288 161 S C 0.282 174.891 174.600 0.015 0.000 1.137 161 S CA -0.835 57.383 58.200 0.029 0.000 0.992 161 S CB 1.734 64.960 63.200 0.043 0.000 1.026 161 S HN 0.306 nan 8.310 nan 0.000 0.486 162 E N 1.574 121.782 120.200 0.013 0.000 2.502 162 E HA 0.168 4.519 4.350 0.000 0.000 0.194 162 E C 0.329 176.938 176.600 0.014 0.000 1.062 162 E CA 0.345 56.749 56.400 0.007 0.000 0.867 162 E CB 0.069 29.771 29.700 0.003 0.000 0.888 162 E HN 0.633 nan 8.360 nan 0.000 0.510 163 N N -0.274 118.439 118.700 0.020 0.000 2.401 163 N HA 0.157 4.897 4.740 0.000 0.000 0.264 163 N C -0.843 174.681 175.510 0.024 0.000 1.238 163 N CA 0.077 53.140 53.050 0.021 0.000 0.889 163 N CB 1.177 39.678 38.487 0.022 0.000 1.196 163 N HN -0.138 nan 8.380 nan 0.000 0.511 164 S N -0.060 115.655 115.700 0.025 0.000 2.588 164 S HA 0.277 4.747 4.470 0.000 0.000 0.269 164 S C -1.136 173.481 174.600 0.029 0.000 1.157 164 S CA -0.417 57.801 58.200 0.030 0.000 0.824 164 S CB 1.330 64.553 63.200 0.038 0.000 1.126 164 S HN -0.030 nan 8.310 nan 0.000 0.464 165 Q N 1.674 121.494 119.800 0.032 0.000 2.465 165 Q HA 0.329 4.669 4.340 0.000 0.000 0.361 165 Q C 0.034 176.058 176.000 0.042 0.000 0.957 165 Q CA -0.075 55.748 55.803 0.032 0.000 1.065 165 Q CB 0.556 29.312 28.738 0.030 0.000 1.274 165 Q HN 0.439 nan 8.270 nan 0.000 0.421 166 S N 0.465 116.194 115.700 0.049 0.000 2.614 166 S HA 0.284 4.754 4.470 0.000 0.000 0.265 166 S C 0.130 174.776 174.600 0.078 0.000 1.303 166 S CA -0.593 57.650 58.200 0.072 0.000 1.000 166 S CB 0.477 63.728 63.200 0.084 0.000 0.935 166 S HN 0.487 nan 8.310 nan 0.000 0.551 167 L N 3.860 125.153 121.223 0.116 0.000 2.584 167 L HA 0.246 4.586 4.340 0.000 0.000 0.272 167 L C 1.488 178.424 176.870 0.110 0.000 1.195 167 L CA 0.856 55.773 54.840 0.128 0.000 0.920 167 L CB 0.150 42.328 42.059 0.198 0.000 1.173 167 L HN 0.871 nan 8.230 nan 0.000 0.489 168 G N 3.040 111.873 108.800 0.055 0.000 2.443 168 G HA2 0.371 4.331 3.960 0.000 0.000 0.219 168 G HA3 0.371 4.331 3.960 0.000 0.000 0.219 168 G C 0.625 175.573 174.900 0.081 0.000 1.131 168 G CA 0.659 45.775 45.100 0.026 0.000 0.775 168 G HN 1.125 nan 8.290 nan 0.000 0.547 169 G N -1.946 106.905 108.800 0.084 0.000 2.343 169 G HA2 0.449 4.409 3.960 0.000 0.000 0.289 169 G HA3 0.449 4.409 3.960 0.000 0.000 0.289 169 G C -1.899 173.085 174.900 0.141 0.000 1.295 169 G CA -0.149 44.999 45.100 0.080 0.000 0.869 169 G HN 0.505 nan 8.290 nan 0.000 0.522 170 Q N -0.596 119.282 119.800 0.130 0.000 2.430 170 Q HA 0.476 4.816 4.340 0.000 0.000 0.253 170 Q C -1.960 173.953 176.000 -0.144 0.000 0.945 170 Q CA -0.717 55.102 55.803 0.028 0.000 0.964 170 Q CB 2.284 31.073 28.738 0.085 0.000 1.460 170 Q HN 0.932 nan 8.270 nan 0.000 0.428 171 I N 3.257 123.615 120.570 -0.352 0.000 2.437 171 I HA 0.591 4.761 4.170 0.000 0.000 0.298 171 I C -1.292 174.626 176.117 -0.332 0.000 0.984 171 I CA -0.767 60.157 61.300 -0.627 0.000 1.214 171 I CB 1.487 38.816 38.000 -1.119 0.000 1.365 171 I HN 0.431 nan 8.210 nan 0.000 0.469 172 V N 8.008 127.799 119.914 -0.205 0.000 2.407 172 V HA 0.361 4.481 4.120 0.000 0.000 0.291 172 V C -0.159 175.940 176.094 0.008 0.000 1.018 172 V CA -0.609 61.667 62.300 -0.040 0.000 0.842 172 V CB 1.419 33.304 31.823 0.104 0.000 0.996 172 V HN 0.532 nan 8.190 nan 0.000 0.426 173 L N 4.380 125.618 121.223 0.025 0.000 2.292 173 L HA 0.721 5.061 4.340 0.000 0.000 0.284 173 L C 1.293 178.287 176.870 0.208 0.000 1.065 173 L CA 0.210 55.160 54.840 0.184 0.000 0.806 173 L CB 0.976 43.145 42.059 0.183 0.000 1.175 173 L HN 0.903 nan 8.230 nan 0.000 0.431 174 G N 1.807 110.785 108.800 0.297 0.000 2.175 174 G HA2 -0.027 3.933 3.960 0.000 0.000 0.244 174 G HA3 -0.027 3.933 3.960 0.000 0.000 0.244 174 G C 0.268 175.262 174.900 0.158 0.000 0.982 174 G CA -0.046 45.179 45.100 0.208 0.000 0.641 174 G HN 1.277 nan 8.290 nan 0.000 0.527 175 G N -1.445 107.449 108.800 0.157 0.000 2.441 175 G HA2 0.791 4.751 3.960 0.000 0.000 0.225 175 G HA3 0.791 4.751 3.960 0.000 0.000 0.225 175 G C -0.421 174.589 174.900 0.184 0.000 1.200 175 G CA 1.036 46.222 45.100 0.145 0.000 0.947 175 G HN 2.033 nan 8.290 nan 0.000 0.484 176 S N -0.933 114.918 115.700 0.252 0.000 2.618 176 S HA 0.692 5.162 4.470 0.000 0.000 0.277 176 S C -2.182 172.627 174.600 0.348 0.000 1.138 176 S CA -0.454 57.992 58.200 0.411 0.000 0.844 176 S CB 2.685 66.227 63.200 0.571 0.000 1.127 176 S HN 0.668 nan 8.310 nan 0.000 0.474 177 D N 1.098 121.726 120.400 0.380 0.000 2.460 177 D HA 0.496 5.136 4.640 0.000 0.000 0.232 177 D C -1.973 174.236 176.300 -0.152 0.000 1.079 177 D CA -2.264 51.824 54.000 0.146 0.000 0.864 177 D CB 1.736 42.672 40.800 0.227 0.000 1.048 177 D HN 0.203 nan 8.370 nan 0.000 0.523 178 P HA -0.083 nan 4.420 nan 0.000 0.228 178 P C 1.231 178.057 177.300 -0.789 0.000 1.151 178 P CA 0.684 63.167 63.100 -1.029 0.000 0.770 178 P CB 0.360 31.686 31.700 -0.622 0.000 0.786 179 Q N -1.238 118.231 119.800 -0.551 0.000 2.291 179 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 179 Q C 0.763 176.313 176.000 -0.750 0.000 0.976 179 Q CA 1.301 56.741 55.803 -0.605 0.000 0.875 179 Q CB -0.457 27.902 28.738 -0.632 0.000 0.927 179 Q HN 0.610 nan 8.270 nan 0.000 0.450 180 H N -1.794 117.025 119.070 -0.420 0.000 2.592 180 H HA 0.142 4.698 4.556 0.000 0.000 0.279 180 H C -0.649 174.551 175.328 -0.214 0.000 1.089 180 H CA -0.381 55.407 56.048 -0.433 0.000 1.150 180 H CB 0.358 29.715 29.762 -0.675 0.000 1.575 180 H HN 0.168 nan 8.280 nan 0.000 0.547 181 Y N -1.199 118.892 120.300 -0.348 0.000 2.689 181 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 181 Y C -1.238 174.512 175.900 -0.249 0.000 1.190 181 Y CA -1.657 56.273 58.100 -0.283 0.000 1.063 181 Y CB 1.284 39.462 38.460 -0.470 0.000 1.294 181 Y HN 0.047 nan 8.280 nan 0.000 0.466 182 E N 0.938 121.140 120.200 0.003 0.000 2.312 182 E HA 0.652 5.002 4.350 0.000 0.000 0.267 182 E C 0.141 176.750 176.600 0.015 0.000 0.894 182 E CA -0.907 55.449 56.400 -0.072 0.000 0.773 182 E CB 2.229 31.893 29.700 -0.059 0.000 1.241 182 E HN 1.489 nan 8.360 nan 0.000 0.432 183 G N 1.995 110.776 108.800 -0.032 0.000 2.562 183 G HA2 -0.281 3.679 3.960 0.000 0.000 0.250 183 G HA3 -0.281 3.679 3.960 0.000 0.000 0.250 183 G C -0.837 174.064 174.900 0.001 0.000 1.269 183 G CA 0.042 45.136 45.100 -0.010 0.000 0.919 183 G HN 0.791 nan 8.290 nan 0.000 0.574 184 N N -0.918 117.774 118.700 -0.014 0.000 2.362 184 N HA 0.647 5.387 4.740 0.000 0.000 0.299 184 N C -0.448 174.994 175.510 -0.114 0.000 1.170 184 N CA -0.798 52.234 53.050 -0.030 0.000 0.825 184 N CB 1.265 39.795 38.487 0.072 0.000 1.299 184 N HN 0.416 nan 8.380 nan 0.000 0.502 185 F N 0.742 120.667 119.950 -0.043 0.000 2.518 185 F HA 0.063 4.590 4.527 0.000 0.000 0.359 185 F C 1.092 176.802 175.800 -0.150 0.000 1.118 185 F CA 0.273 58.124 58.000 -0.249 0.000 1.287 185 F CB 0.464 39.103 39.000 -0.602 0.000 1.132 185 F HN 0.353 nan 8.300 nan 0.000 0.587 186 H N 3.750 122.795 119.070 -0.041 0.000 2.489 186 H HA 0.335 4.891 4.556 0.000 0.000 0.343 186 H C -1.613 173.639 175.328 -0.127 0.000 1.086 186 H CA -0.726 55.339 56.048 0.028 0.000 1.198 186 H CB 0.975 30.822 29.762 0.142 0.000 1.490 186 H HN 0.547 nan 8.280 nan 0.000 0.504 187 Y N 3.613 123.623 120.300 -0.483 0.000 2.457 187 Y HA 0.406 4.956 4.550 0.000 0.000 0.333 187 Y C -0.058 175.613 175.900 -0.382 0.000 1.119 187 Y CA -0.900 56.983 58.100 -0.361 0.000 1.143 187 Y CB 1.510 39.815 38.460 -0.258 0.000 1.230 187 Y HN 0.446 nan 8.280 nan 0.000 0.469 188 I N 1.607 122.154 120.570 -0.039 0.000 2.478 188 I HA 0.269 4.439 4.170 0.000 0.000 0.287 188 I C -0.778 175.353 176.117 0.023 0.000 1.042 188 I CA -0.682 60.632 61.300 0.022 0.000 1.067 188 I CB 1.528 39.587 38.000 0.099 0.000 1.233 188 I HN 0.558 nan 8.210 nan 0.000 0.431 189 N N 5.455 124.170 118.700 0.024 0.000 2.479 189 N HA 0.379 5.120 4.740 0.000 0.000 0.257 189 N C -0.641 174.885 175.510 0.028 0.000 1.232 189 N CA -0.603 52.458 53.050 0.018 0.000 0.920 189 N CB 0.650 39.137 38.487 0.001 0.000 1.105 189 N HN 0.397 nan 8.380 nan 0.000 0.444 190 L N 2.220 123.459 121.223 0.027 0.000 2.467 190 L HA 0.014 4.354 4.340 0.000 0.000 0.270 190 L C 1.574 178.429 176.870 -0.024 0.000 1.205 190 L CA -0.605 54.241 54.840 0.010 0.000 0.828 190 L CB 0.314 42.348 42.059 -0.041 0.000 1.101 190 L HN 0.591 nan 8.230 nan 0.000 0.479 191 I N 0.571 121.125 120.570 -0.026 0.000 2.163 191 I HA -0.165 4.005 4.170 0.000 0.000 0.243 191 I C 1.006 177.082 176.117 -0.069 0.000 1.085 191 I CA 1.711 62.990 61.300 -0.035 0.000 1.347 191 I CB -0.982 37.003 38.000 -0.026 0.000 1.044 191 I HN 0.752 nan 8.210 nan 0.000 0.408 192 K N -1.056 119.275 120.400 -0.116 0.000 2.533 192 K HA 0.421 4.741 4.320 0.000 0.000 0.272 192 K C -0.588 175.832 176.600 -0.301 0.000 0.985 192 K CA -0.725 55.462 56.287 -0.166 0.000 0.876 192 K CB 1.191 33.601 32.500 -0.150 0.000 1.452 192 K HN -0.252 nan 8.250 nan 0.000 0.439 193 T N 0.184 114.529 114.554 -0.349 0.000 2.855 193 T HA 0.343 4.693 4.350 0.000 0.000 0.314 193 T C 1.157 175.365 174.700 -0.819 0.000 1.077 193 T CA 1.255 62.975 62.100 -0.633 0.000 1.095 193 T CB 0.628 69.265 68.868 -0.385 0.000 0.987 193 T HN 0.996 nan 8.240 nan 0.000 0.546 194 G N 0.271 108.103 108.800 -1.614 0.000 2.284 194 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 194 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 194 G C -0.100 174.368 174.900 -0.721 0.000 1.009 194 G CA -0.080 44.425 45.100 -0.993 0.000 0.625 194 G HN 0.902 nan 8.290 nan 0.000 0.501 195 V N -0.573 118.921 119.914 -0.700 0.000 2.760 195 V HA 0.574 4.694 4.120 0.000 0.000 0.309 195 V C -0.367 175.642 176.094 -0.142 0.000 1.077 195 V CA -0.855 61.310 62.300 -0.224 0.000 0.910 195 V CB 1.690 33.463 31.823 -0.083 0.000 1.008 195 V HN 0.320 nan 8.190 nan 0.000 0.424 196 W N 3.334 124.791 121.300 0.262 0.000 1.564 196 W HA 0.470 5.130 4.660 0.000 0.000 0.480 196 W C 0.543 177.152 176.519 0.150 0.000 0.699 196 W CA 0.151 57.664 57.345 0.280 0.000 1.985 196 W CB 0.181 29.846 29.460 0.342 0.000 1.738 196 W HN 0.588 nan 8.180 nan 0.000 0.218 197 Q N 3.404 123.351 119.800 0.245 0.000 2.285 197 Q HA 0.477 4.817 4.340 0.000 0.000 0.269 197 Q C -0.632 175.425 176.000 0.096 0.000 1.030 197 Q CA -0.690 55.202 55.803 0.147 0.000 0.788 197 Q CB 1.611 30.403 28.738 0.089 0.000 1.266 197 Q HN 0.478 nan 8.270 nan 0.000 0.438 198 I N -0.525 120.097 120.570 0.086 0.000 2.910 198 I HA 0.601 4.771 4.170 0.000 0.000 0.310 198 I C -0.595 175.548 176.117 0.043 0.000 1.043 198 I CA -1.261 60.076 61.300 0.060 0.000 1.053 198 I CB 1.876 39.918 38.000 0.069 0.000 1.242 198 I HN 0.501 nan 8.210 nan 0.000 0.452 199 Q N 2.860 122.681 119.800 0.035 0.000 2.314 199 Q HA 0.409 4.749 4.340 0.000 0.000 0.258 199 Q C -0.996 175.014 176.000 0.017 0.000 0.954 199 Q CA 0.251 56.068 55.803 0.024 0.000 0.890 199 Q CB 1.117 29.864 28.738 0.015 0.000 1.210 199 Q HN 0.749 nan 8.270 nan 0.000 0.410 200 M N 3.770 123.369 119.600 -0.002 0.000 2.311 200 M HA 0.362 4.842 4.480 0.000 0.000 0.325 200 M C -0.557 175.713 176.300 -0.050 0.000 1.061 200 M CA -0.113 55.172 55.300 -0.026 0.000 0.957 200 M CB 1.209 33.759 32.600 -0.084 0.000 1.646 200 M HN 0.626 nan 8.290 nan 0.000 0.434 201 K N 2.821 123.170 120.400 -0.085 0.000 2.387 201 K HA 0.453 4.773 4.320 0.000 0.000 0.198 201 K C -0.021 176.509 176.600 -0.116 0.000 1.022 201 K CA 0.007 56.194 56.287 -0.167 0.000 1.128 201 K CB 0.577 32.824 32.500 -0.421 0.000 0.853 201 K HN 0.901 nan 8.250 nan 0.000 0.523 202 G N 0.061 108.823 108.800 -0.064 0.000 2.329 202 G HA2 0.075 4.035 3.960 0.000 0.000 0.308 202 G HA3 0.075 4.035 3.960 0.000 0.000 0.308 202 G C -1.718 173.106 174.900 -0.126 0.000 1.587 202 G CA -1.074 43.987 45.100 -0.064 0.000 0.978 202 G HN -0.103 nan 8.290 nan 0.000 0.685 203 V N 1.088 120.876 119.914 -0.209 0.000 2.409 203 V HA 0.624 4.744 4.120 0.000 0.000 0.290 203 V C 0.265 176.201 176.094 -0.265 0.000 1.017 203 V CA -0.770 61.303 62.300 -0.379 0.000 0.841 203 V CB 1.436 32.888 31.823 -0.618 0.000 1.003 203 V HN 0.895 nan 8.190 nan 0.000 0.426 204 S N 3.648 119.196 115.700 -0.254 0.000 2.499 204 S HA 0.537 5.007 4.470 0.000 0.000 0.279 204 S C -0.046 174.446 174.600 -0.179 0.000 1.219 204 S CA -0.575 57.527 58.200 -0.164 0.000 1.062 204 S CB 1.729 64.858 63.200 -0.118 0.000 0.978 204 S HN 0.470 nan 8.310 nan 0.000 0.489 205 V N 3.716 123.559 119.914 -0.118 0.000 2.259 205 V HA 0.614 4.734 4.120 0.000 0.000 0.267 205 V C 1.114 177.178 176.094 -0.050 0.000 1.051 205 V CA 0.465 62.711 62.300 -0.091 0.000 0.830 205 V CB -0.567 31.213 31.823 -0.072 0.000 1.080 205 V HN 1.253 nan 8.190 nan 0.000 0.467 206 G N 5.097 113.873 108.800 -0.041 0.000 2.866 206 G HA2 -0.332 3.628 3.960 0.000 0.000 0.274 206 G HA3 -0.332 3.628 3.960 0.000 0.000 0.274 206 G C 1.135 176.017 174.900 -0.029 0.000 1.413 206 G CA 0.867 45.955 45.100 -0.020 0.000 0.997 206 G HN 0.937 nan 8.290 nan 0.000 0.559 207 S N 0.234 115.919 115.700 -0.024 0.000 2.438 207 S HA 0.410 4.880 4.470 0.000 0.000 0.220 207 S C 1.542 176.126 174.600 -0.026 0.000 1.045 207 S CA 1.305 59.491 58.200 -0.023 0.000 0.940 207 S CB -0.554 62.637 63.200 -0.016 0.000 0.863 207 S HN 2.162 nan 8.310 nan 0.000 0.539 208 S N 1.999 117.685 115.700 -0.023 0.000 2.576 208 S HA 0.346 4.816 4.470 0.000 0.000 0.276 208 S C -0.238 174.343 174.600 -0.031 0.000 1.339 208 S CA -0.537 57.650 58.200 -0.021 0.000 1.039 208 S CB 0.425 63.616 63.200 -0.015 0.000 0.902 208 S HN 0.293 nan 8.310 nan 0.000 0.516 209 T N 3.837 118.375 114.554 -0.026 0.000 3.364 209 T HA 0.265 4.615 4.350 0.000 0.000 0.323 209 T C 1.063 175.748 174.700 -0.024 0.000 1.323 209 T CA -0.358 61.722 62.100 -0.033 0.000 1.073 209 T CB -0.564 68.294 68.868 -0.017 0.000 1.150 209 T HN 0.541 nan 8.240 nan 0.000 0.727 210 L N 1.910 123.116 121.223 -0.028 0.000 2.313 210 L HA 0.241 4.581 4.340 0.000 0.000 0.214 210 L C 0.550 177.426 176.870 0.011 0.000 1.119 210 L CA 0.942 55.777 54.840 -0.009 0.000 0.809 210 L CB -0.119 41.934 42.059 -0.010 0.000 0.933 210 L HN 0.407 nan 8.230 nan 0.000 0.449 211 L N -2.436 118.793 121.223 0.009 0.000 2.333 211 L HA 0.298 4.638 4.340 0.000 0.000 0.263 211 L C 0.420 177.318 176.870 0.046 0.000 1.014 211 L CA -0.977 53.902 54.840 0.065 0.000 0.820 211 L CB 2.121 44.266 42.059 0.143 0.000 1.352 211 L HN -0.154 nan 8.230 nan 0.000 0.421 212 c N 0.772 119.439 118.600 0.111 0.000 4.235 212 c HA -0.154 4.416 4.570 0.000 0.000 0.301 212 c C 1.761 175.866 174.090 0.026 0.000 1.409 212 c CA 0.795 57.175 56.329 0.086 0.000 2.024 212 c CB -1.847 40.675 42.510 0.021 0.000 1.286 212 c HN 1.045 nan 8.230 nan 0.000 0.746 213 E N 0.144 120.361 120.200 0.028 0.000 2.077 213 E HA -0.141 4.209 4.350 0.000 0.000 0.193 213 E C 1.196 177.798 176.600 0.003 0.000 0.989 213 E CA 1.650 58.056 56.400 0.009 0.000 0.800 213 E CB 0.010 29.718 29.700 0.013 0.000 0.746 213 E HN 0.736 nan 8.360 nan 0.000 0.452 214 D N -0.242 120.167 120.400 0.015 0.000 2.491 214 D HA 0.184 4.824 4.640 0.000 0.000 0.228 214 D C 0.113 176.420 176.300 0.011 0.000 1.183 214 D CA 0.433 54.439 54.000 0.010 0.000 0.827 214 D CB 0.535 41.345 40.800 0.016 0.000 0.989 214 D HN 0.193 nan 8.370 nan 0.000 0.494 215 G N 0.618 109.423 108.800 0.007 0.000 2.722 215 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 215 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 215 G C 0.087 175.015 174.900 0.047 0.000 1.282 215 G CA -0.645 44.459 45.100 0.008 0.000 0.817 215 G HN 0.500 nan 8.290 nan 0.000 0.605 216 c N 0.365 119.000 118.600 0.058 0.000 3.292 216 c HA 0.905 5.475 4.570 0.000 0.000 0.369 216 c C 0.006 174.160 174.090 0.107 0.000 1.664 216 c CA -1.315 55.086 56.329 0.120 0.000 1.204 216 c CB 0.853 43.509 42.510 0.243 0.000 1.978 216 c HN 1.149 nan 8.230 nan 0.000 0.435 217 L N 1.277 122.598 121.223 0.164 0.000 2.334 217 L HA 0.789 5.129 4.340 0.000 0.000 0.270 217 L C 0.113 177.084 176.870 0.167 0.000 1.018 217 L CA -0.538 54.380 54.840 0.128 0.000 0.811 217 L CB 1.643 43.768 42.059 0.110 0.000 1.271 217 L HN 1.074 nan 8.230 nan 0.000 0.443 218 A N 2.690 125.570 122.820 0.101 0.000 2.569 218 A HA 0.434 4.754 4.320 0.000 0.000 0.282 218 A C -0.909 176.716 177.584 0.069 0.000 1.165 218 A CA -0.388 51.693 52.037 0.073 0.000 0.747 218 A CB 0.881 19.847 19.000 -0.056 0.000 1.215 218 A HN 0.657 nan 8.150 nan 0.000 0.431 219 L N 3.211 124.494 121.223 0.101 0.000 2.410 219 L HA 0.257 4.597 4.340 0.000 0.000 0.273 219 L C -0.439 176.487 176.870 0.094 0.000 1.144 219 L CA -0.186 54.729 54.840 0.125 0.000 0.863 219 L CB 1.115 43.253 42.059 0.132 0.000 1.140 219 L HN 0.469 nan 8.230 nan 0.000 0.463 220 V N 4.144 124.154 119.914 0.160 0.000 2.304 220 V HA 0.147 4.267 4.120 0.000 0.000 0.262 220 V C -0.145 176.045 176.094 0.160 0.000 1.061 220 V CA -0.407 61.980 62.300 0.145 0.000 0.872 220 V CB 0.874 32.808 31.823 0.185 0.000 1.077 220 V HN 0.581 nan 8.190 nan 0.000 0.480 221 D N 3.444 123.883 120.400 0.066 0.000 2.461 221 D HA 0.200 4.840 4.640 0.000 0.000 0.240 221 D C 1.377 177.637 176.300 -0.066 0.000 1.094 221 D CA -0.133 53.875 54.000 0.013 0.000 0.868 221 D CB 1.876 42.713 40.800 0.061 0.000 1.062 221 D HN 0.576 nan 8.370 nan 0.000 0.530 222 T N -0.261 114.142 114.554 -0.252 0.000 3.035 222 T HA 0.031 4.381 4.350 0.000 0.000 0.268 222 T C 1.611 176.280 174.700 -0.051 0.000 1.109 222 T CA 0.632 62.524 62.100 -0.346 0.000 1.119 222 T CB 0.108 68.294 68.868 -1.136 0.000 0.900 222 T HN 0.286 nan 8.240 nan 0.000 0.503 223 G N 0.466 109.227 108.800 -0.065 0.000 3.042 223 G HA2 0.551 4.511 3.960 0.000 0.000 0.212 223 G HA3 0.551 4.511 3.960 0.000 0.000 0.212 223 G C 0.380 175.257 174.900 -0.038 0.000 1.166 223 G CA 0.018 45.086 45.100 -0.053 0.000 0.767 223 G HN 0.811 nan 8.290 nan 0.000 0.546 224 A N -0.212 122.610 122.820 0.003 0.000 2.312 224 A HA 0.677 4.997 4.320 0.000 0.000 0.326 224 A C 1.254 178.818 177.584 -0.033 0.000 1.172 224 A CA -0.167 51.866 52.037 -0.005 0.000 0.821 224 A CB 1.329 20.356 19.000 0.044 0.000 1.166 224 A HN 0.071 nan 8.150 nan 0.000 0.493 225 S N 0.176 115.750 115.700 -0.210 0.000 2.387 225 S HA 0.065 4.535 4.470 0.000 0.000 0.226 225 S C 0.043 174.447 174.600 -0.327 0.000 1.026 225 S CA 1.200 59.151 58.200 -0.414 0.000 0.972 225 S CB -0.302 62.315 63.200 -0.972 0.000 0.814 225 S HN 0.680 nan 8.310 nan 0.000 0.477 226 Y N -0.399 120.008 120.300 0.179 0.000 2.630 226 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 226 Y C -0.010 176.007 175.900 0.194 0.000 1.051 226 Y CA -1.472 56.764 58.100 0.226 0.000 1.121 226 Y CB 0.750 39.376 38.460 0.276 0.000 1.299 226 Y HN -0.104 nan 8.280 nan 0.000 0.498 227 I N 2.084 122.890 120.570 0.393 0.000 2.496 227 I HA 0.167 4.337 4.170 0.000 0.000 0.285 227 I C -0.046 176.266 176.117 0.324 0.000 1.080 227 I CA 0.315 61.787 61.300 0.286 0.000 1.404 227 I CB 0.599 38.756 38.000 0.262 0.000 1.403 227 I HN 0.615 nan 8.210 nan 0.000 0.539 228 S N 4.193 120.051 115.700 0.263 0.000 2.599 228 S HA 0.930 5.400 4.470 0.000 0.000 0.294 228 S C -0.406 174.191 174.600 -0.004 0.000 1.094 228 S CA -0.682 57.617 58.200 0.164 0.000 0.931 228 S CB 2.153 65.443 63.200 0.150 0.000 1.093 228 S HN 0.780 nan 8.310 nan 0.000 0.488 229 G N 0.498 109.086 108.800 -0.353 0.000 2.798 229 G HA2 0.634 4.594 3.960 0.000 0.000 0.286 229 G HA3 0.634 4.594 3.960 0.000 0.000 0.286 229 G C -0.383 174.185 174.900 -0.552 0.000 1.389 229 G CA -0.507 43.996 45.100 -0.995 0.000 0.894 229 G HN 1.329 nan 8.290 nan 0.000 0.488 230 S N -0.915 114.448 115.700 -0.562 0.000 2.576 230 S HA 0.155 4.625 4.470 0.000 0.000 0.272 230 S C 1.466 175.945 174.600 -0.201 0.000 1.352 230 S CA 0.731 58.769 58.200 -0.270 0.000 1.021 230 S CB 0.964 64.044 63.200 -0.200 0.000 0.887 230 S HN 0.551 nan 8.310 nan 0.000 0.542 231 T N 2.529 117.027 114.554 -0.093 0.000 2.699 231 T HA -0.142 4.208 4.350 0.000 0.000 0.268 231 T C 2.068 176.742 174.700 -0.043 0.000 1.036 231 T CA 2.082 64.160 62.100 -0.037 0.000 1.147 231 T CB -0.632 68.236 68.868 0.002 0.000 0.862 231 T HN 0.668 nan 8.240 nan 0.000 0.446 232 S N 0.738 116.406 115.700 -0.054 0.000 2.345 232 S HA -0.070 4.400 4.470 0.000 0.000 0.220 232 S C 2.532 177.098 174.600 -0.057 0.000 1.031 232 S CA 1.140 59.318 58.200 -0.037 0.000 0.996 232 S CB -0.374 62.813 63.200 -0.022 0.000 0.882 232 S HN 0.444 nan 8.310 nan 0.000 0.445 233 S N 1.467 117.103 115.700 -0.107 0.000 2.370 233 S HA -0.052 4.418 4.470 0.000 0.000 0.226 233 S C 1.776 176.300 174.600 -0.127 0.000 1.033 233 S CA 0.964 59.103 58.200 -0.101 0.000 1.011 233 S CB -0.350 62.708 63.200 -0.236 0.000 0.852 233 S HN 0.322 nan 8.310 nan 0.000 0.457 234 I N 1.770 122.207 120.570 -0.222 0.000 2.315 234 I HA -0.093 4.077 4.170 0.000 0.000 0.248 234 I C 2.358 178.344 176.117 -0.219 0.000 1.117 234 I CA 1.114 62.280 61.300 -0.223 0.000 1.404 234 I CB -1.438 36.428 38.000 -0.222 0.000 1.071 234 I HN 0.366 nan 8.210 nan 0.000 0.419 235 E N 0.984 121.120 120.200 -0.107 0.000 2.070 235 E HA -0.256 4.094 4.350 0.000 0.000 0.197 235 E C 2.167 178.734 176.600 -0.055 0.000 1.004 235 E CA 1.571 57.947 56.400 -0.039 0.000 0.805 235 E CB -0.011 29.705 29.700 0.027 0.000 0.744 235 E HN 0.484 nan 8.360 nan 0.000 0.451 236 K N 0.254 120.631 120.400 -0.039 0.000 2.057 236 K HA -0.149 4.171 4.320 0.000 0.000 0.206 236 K C 2.193 178.772 176.600 -0.035 0.000 1.050 236 K CA 0.737 57.013 56.287 -0.018 0.000 0.935 236 K CB -0.176 32.329 32.500 0.008 0.000 0.715 236 K HN 0.035 nan 8.250 nan 0.000 0.439 237 L N 1.020 122.212 121.223 -0.051 0.000 2.046 237 L HA -0.140 4.200 4.340 0.000 0.000 0.208 237 L C 2.032 178.830 176.870 -0.119 0.000 1.077 237 L CA 1.753 56.556 54.840 -0.061 0.000 0.747 237 L CB -0.274 41.767 42.059 -0.030 0.000 0.896 237 L HN 0.182 nan 8.230 nan 0.000 0.432 238 M N -1.035 118.437 119.600 -0.213 0.000 2.254 238 M HA -0.138 4.342 4.480 0.000 0.000 0.265 238 M C 2.194 178.445 176.300 -0.083 0.000 1.066 238 M CA 1.317 56.466 55.300 -0.251 0.000 1.123 238 M CB -0.976 31.224 32.600 -0.667 0.000 1.388 238 M HN 0.414 nan 8.290 nan 0.000 0.425 239 E N 0.518 120.691 120.200 -0.046 0.000 2.150 239 E HA -0.095 4.255 4.350 0.000 0.000 0.193 239 E C 1.853 178.453 176.600 -0.000 0.000 0.985 239 E CA 1.354 57.755 56.400 0.002 0.000 0.814 239 E CB 0.122 29.828 29.700 0.010 0.000 0.752 239 E HN 0.422 nan 8.360 nan 0.000 0.466 240 A N -0.053 122.759 122.820 -0.015 0.000 2.072 240 A HA 0.002 4.322 4.320 0.000 0.000 0.216 240 A C 1.798 179.382 177.584 0.000 0.000 1.156 240 A CA 0.447 52.480 52.037 -0.008 0.000 0.701 240 A CB -0.056 18.935 19.000 -0.016 0.000 0.816 240 A HN 0.276 nan 8.150 nan 0.000 0.458 241 L N -1.318 119.903 121.223 -0.004 0.000 2.418 241 L HA 0.218 4.558 4.340 0.000 0.000 0.218 241 L C 1.852 178.746 176.870 0.040 0.000 1.125 241 L CA 1.291 56.147 54.840 0.027 0.000 0.835 241 L CB -0.763 41.312 42.059 0.026 0.000 0.953 241 L HN 0.636 nan 8.230 nan 0.000 0.454 242 G N -1.199 107.620 108.800 0.031 0.000 2.143 242 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 242 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 242 G C 0.547 175.481 174.900 0.058 0.000 0.981 242 G CA 0.261 45.385 45.100 0.041 0.000 0.665 242 G HN 0.688 nan 8.290 nan 0.000 0.528 243 A N -0.145 122.716 122.820 0.068 0.000 2.340 243 A HA 0.724 5.044 4.320 0.000 0.000 0.268 243 A C 0.380 178.077 177.584 0.187 0.000 1.100 243 A CA 0.032 52.138 52.037 0.116 0.000 0.803 243 A CB 0.727 19.796 19.000 0.115 0.000 1.043 243 A HN 0.221 nan 8.150 nan 0.000 0.488 244 K N 1.161 121.673 120.400 0.186 0.000 2.375 244 K HA 0.304 4.624 4.320 0.000 0.000 0.249 244 K C -0.843 175.777 176.600 0.032 0.000 0.942 244 K CA -0.845 55.528 56.287 0.143 0.000 0.806 244 K CB 2.153 34.685 32.500 0.054 0.000 1.227 244 K HN 0.712 nan 8.250 nan 0.000 0.430 245 K N 3.150 123.433 120.400 -0.195 0.000 2.382 245 K HA 0.011 4.331 4.320 0.000 0.000 0.286 245 K C 1.222 177.683 176.600 -0.232 0.000 1.062 245 K CA 0.108 56.110 56.287 -0.475 0.000 1.000 245 K CB 0.439 32.568 32.500 -0.619 0.000 0.954 245 K HN 0.469 nan 8.250 nan 0.000 0.470 246 R N 3.541 123.937 120.500 -0.172 0.000 2.109 246 R HA -0.134 4.206 4.340 0.000 0.000 0.227 246 R C 0.854 177.054 176.300 -0.167 0.000 1.132 246 R CA 2.108 58.142 56.100 -0.110 0.000 0.907 246 R CB -0.008 30.266 30.300 -0.044 0.000 0.825 246 R HN 0.761 nan 8.270 nan 0.000 0.432 247 L N -3.947 117.144 121.223 -0.220 0.000 2.186 247 L HA 0.139 4.479 4.340 0.000 0.000 0.182 247 L C 1.628 178.161 176.870 -0.561 0.000 1.190 247 L CA -0.156 54.425 54.840 -0.431 0.000 1.051 247 L CB 0.148 41.874 42.059 -0.554 0.000 2.162 247 L HN 0.107 nan 8.230 nan 0.000 0.494 248 F N -0.340 119.576 119.950 -0.055 0.000 2.500 248 F HA 0.223 4.750 4.527 0.000 0.000 0.285 248 F C 0.605 176.372 175.800 -0.054 0.000 1.088 248 F CA -0.091 57.889 58.000 -0.033 0.000 1.432 248 F CB 0.441 39.448 39.000 0.010 0.000 1.131 248 F HN -0.072 nan 8.300 nan 0.000 0.582 249 D N -1.754 118.706 120.400 0.100 0.000 2.450 249 D HA 0.216 4.856 4.640 0.000 0.000 0.238 249 D C -1.234 174.993 176.300 -0.122 0.000 1.020 249 D CA -0.511 53.497 54.000 0.014 0.000 1.010 249 D CB 1.364 42.226 40.800 0.103 0.000 1.342 249 D HN -0.138 nan 8.370 nan 0.000 0.530 250 Y N 0.084 120.334 120.300 -0.083 0.000 2.319 250 Y HA 0.351 4.901 4.550 0.000 0.000 0.328 250 Y C 0.681 176.562 175.900 -0.031 0.000 1.133 250 Y CA -0.259 57.804 58.100 -0.061 0.000 1.265 250 Y CB 1.116 39.524 38.460 -0.087 0.000 1.218 250 Y HN 0.009 nan 8.280 nan 0.000 0.508 251 V N 1.570 121.565 119.914 0.135 0.000 3.102 251 V HA 0.883 5.003 4.120 0.000 0.000 0.312 251 V C -1.402 174.744 176.094 0.087 0.000 1.135 251 V CA -0.955 61.401 62.300 0.093 0.000 1.022 251 V CB 1.694 33.552 31.823 0.057 0.000 1.056 251 V HN 0.515 nan 8.190 nan 0.000 0.436 252 V N 1.194 121.147 119.914 0.065 0.000 3.007 252 V HA 0.566 4.686 4.120 0.000 0.000 0.311 252 V C -0.154 175.960 176.094 0.033 0.000 1.120 252 V CA -0.955 61.377 62.300 0.052 0.000 0.980 252 V CB 2.358 34.214 31.823 0.055 0.000 1.033 252 V HN 1.075 nan 8.190 nan 0.000 0.429 253 K N 3.115 123.532 120.400 0.029 0.000 2.484 253 K HA 0.062 4.382 4.320 0.000 0.000 0.280 253 K C 1.003 177.611 176.600 0.014 0.000 1.013 253 K CA 0.276 56.576 56.287 0.022 0.000 1.029 253 K CB 0.226 32.741 32.500 0.025 0.000 0.902 253 K HN 0.815 nan 8.250 nan 0.000 0.481 254 c N 2.591 121.191 118.600 -0.001 0.000 2.413 254 c HA -0.144 4.426 4.570 0.000 0.000 0.277 254 c C 2.399 176.489 174.090 0.001 0.000 1.265 254 c CA 1.046 57.351 56.329 -0.039 0.000 1.752 254 c CB -1.125 41.343 42.510 -0.070 0.000 1.998 254 c HN 0.979 nan 8.230 nan 0.000 0.489 255 N N 1.519 120.249 118.700 0.050 0.000 2.166 255 N HA -0.179 4.561 4.740 0.000 0.000 0.186 255 N C 1.274 176.835 175.510 0.085 0.000 1.019 255 N CA 1.526 54.636 53.050 0.099 0.000 0.856 255 N CB -0.667 37.865 38.487 0.076 0.000 0.993 255 N HN 0.596 nan 8.380 nan 0.000 0.426 256 E N 0.041 120.272 120.200 0.052 0.000 2.427 256 E HA 0.078 4.428 4.350 0.000 0.000 0.196 256 E C 1.860 178.482 176.600 0.036 0.000 1.028 256 E CA 0.407 56.833 56.400 0.043 0.000 0.864 256 E CB -0.279 29.441 29.700 0.034 0.000 0.813 256 E HN 0.555 nan 8.360 nan 0.000 0.514 257 G N 2.204 111.020 108.800 0.027 0.000 2.574 257 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 257 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 257 G C -0.836 174.058 174.900 -0.011 0.000 1.173 257 G CA 0.844 45.938 45.100 -0.009 0.000 0.772 257 G HN 0.300 nan 8.290 nan 0.000 0.585 258 P HA -0.063 nan 4.420 nan 0.000 0.221 258 P C 2.128 179.435 177.300 0.012 0.000 1.145 258 P CA 1.980 65.098 63.100 0.030 0.000 0.795 258 P CB -0.337 31.402 31.700 0.065 0.000 0.775 259 T N -3.756 110.810 114.554 0.021 0.000 3.035 259 T HA 0.006 4.356 4.350 0.000 0.000 0.268 259 T C 0.872 175.588 174.700 0.026 0.000 1.109 259 T CA 0.222 62.334 62.100 0.021 0.000 1.119 259 T CB -0.882 68.000 68.868 0.025 0.000 0.900 259 T HN -0.040 nan 8.240 nan 0.000 0.503 260 L N 3.050 124.289 121.223 0.028 0.000 2.456 260 L HA 0.286 4.626 4.340 0.000 0.000 0.272 260 L C -1.758 175.166 176.870 0.089 0.000 1.189 260 L CA -1.724 53.157 54.840 0.069 0.000 0.846 260 L CB -0.034 42.085 42.059 0.100 0.000 1.111 260 L HN 0.166 nan 8.230 nan 0.000 0.475 261 P HA 0.126 nan 4.420 nan 0.000 0.276 261 P C -0.994 176.399 177.300 0.154 0.000 1.244 261 P CA -0.633 62.523 63.100 0.092 0.000 0.801 261 P CB 0.713 32.444 31.700 0.052 0.000 1.006 262 D N 0.766 121.228 120.400 0.103 0.000 2.423 262 D HA 0.171 4.811 4.640 0.000 0.000 0.238 262 D C 0.258 176.588 176.300 0.049 0.000 1.142 262 D CA 0.647 54.718 54.000 0.118 0.000 0.884 262 D CB 0.200 41.034 40.800 0.057 0.000 1.199 262 D HN 0.247 nan 8.370 nan 0.000 0.438 263 I N 1.058 121.645 120.570 0.028 0.000 2.406 263 I HA 0.168 4.338 4.170 0.000 0.000 0.290 263 I C -0.194 175.783 176.117 -0.233 0.000 0.999 263 I CA -0.436 60.743 61.300 -0.201 0.000 1.124 263 I CB 1.532 39.324 38.000 -0.346 0.000 1.289 263 I HN 0.024 nan 8.210 nan 0.000 0.441 264 S N 5.763 121.249 115.700 -0.356 0.000 2.473 264 S HA 0.618 5.088 4.470 0.000 0.000 0.307 264 S C -0.771 173.565 174.600 -0.441 0.000 1.094 264 S CA -0.466 57.593 58.200 -0.234 0.000 1.070 264 S CB 0.883 64.002 63.200 -0.135 0.000 1.019 264 S HN 0.258 nan 8.310 nan 0.000 0.480 265 F N 1.937 121.907 119.950 0.034 0.000 2.388 265 F HA 0.294 4.821 4.527 0.000 0.000 0.358 265 F C 0.617 176.460 175.800 0.072 0.000 1.122 265 F CA -0.698 57.282 58.000 -0.032 0.000 1.056 265 F CB 0.704 39.658 39.000 -0.077 0.000 1.155 265 F HN 0.641 nan 8.300 nan 0.000 0.461 266 H N 4.962 124.068 119.070 0.060 0.000 2.934 266 H HA 0.557 5.113 4.556 0.000 0.000 0.273 266 H C -1.066 174.323 175.328 0.102 0.000 1.121 266 H CA -0.376 55.709 56.048 0.061 0.000 1.451 266 H CB 0.444 30.201 29.762 -0.008 0.000 1.469 266 H HN 0.560 nan 8.280 nan 0.000 0.476 267 L N 4.235 125.742 121.223 0.474 0.000 2.406 267 L HA 0.316 4.656 4.340 0.000 0.000 0.272 267 L C 0.806 177.957 176.870 0.469 0.000 0.980 267 L CA -0.603 54.453 54.840 0.361 0.000 0.831 267 L CB 2.032 44.227 42.059 0.227 0.000 1.253 267 L HN 0.957 nan 8.230 nan 0.000 0.406 268 G N 1.827 110.832 108.800 0.341 0.000 2.356 268 G HA2 -0.067 3.893 3.960 0.000 0.000 0.296 268 G HA3 -0.067 3.893 3.960 0.000 0.000 0.296 268 G C 0.979 176.122 174.900 0.405 0.000 1.022 268 G CA 0.794 46.117 45.100 0.373 0.000 0.961 268 G HN 1.491 nan 8.290 nan 0.000 0.510 269 G N -1.526 107.496 108.800 0.370 0.000 2.162 269 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 269 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 269 G C 0.351 175.325 174.900 0.124 0.000 0.976 269 G CA 1.430 46.757 45.100 0.377 0.000 0.655 269 G HN 1.166 nan 8.290 nan 0.000 0.533 270 K N 0.371 120.746 120.400 -0.042 0.000 2.328 270 K HA 0.501 4.821 4.320 0.000 0.000 0.246 270 K C -0.853 175.449 176.600 -0.496 0.000 0.955 270 K CA -0.746 55.301 56.287 -0.399 0.000 0.817 270 K CB 1.145 33.248 32.500 -0.662 0.000 1.208 270 K HN 0.060 nan 8.250 nan 0.000 0.432 271 E N 2.732 122.589 120.200 -0.571 0.000 2.134 271 E HA 0.159 4.509 4.350 0.000 0.000 0.278 271 E C -1.145 175.181 176.600 -0.455 0.000 0.959 271 E CA -0.392 55.755 56.400 -0.422 0.000 0.783 271 E CB 0.793 30.296 29.700 -0.329 0.000 1.095 271 E HN 0.381 nan 8.360 nan 0.000 0.399 272 Y N 1.267 121.525 120.300 -0.070 0.000 2.504 272 Y HA 0.176 4.726 4.550 0.000 0.000 0.339 272 Y C 0.457 176.538 175.900 0.301 0.000 0.974 272 Y CA -0.339 57.721 58.100 -0.067 0.000 1.232 272 Y CB 1.200 39.464 38.460 -0.325 0.000 1.108 272 Y HN 0.108 nan 8.280 nan 0.000 0.509 273 T N 5.490 120.303 114.554 0.431 0.000 2.758 273 T HA 0.472 4.822 4.350 0.000 0.000 0.285 273 T C -0.227 174.648 174.700 0.291 0.000 0.981 273 T CA -0.669 61.602 62.100 0.284 0.000 0.965 273 T CB 0.403 69.344 68.868 0.121 0.000 0.927 273 T HN 0.344 nan 8.240 nan 0.000 0.448 274 L N 4.194 125.602 121.223 0.308 0.000 2.289 274 L HA 0.434 4.774 4.340 0.000 0.000 0.285 274 L C 1.407 178.433 176.870 0.260 0.000 1.049 274 L CA -0.915 54.083 54.840 0.262 0.000 0.804 274 L CB 1.207 43.509 42.059 0.406 0.000 1.195 274 L HN 0.729 nan 8.230 nan 0.000 0.428 275 T N -1.440 113.197 114.554 0.139 0.000 2.732 275 T HA 0.073 4.423 4.350 0.000 0.000 0.287 275 T C 1.343 175.998 174.700 -0.075 0.000 0.993 275 T CA -0.080 62.066 62.100 0.076 0.000 0.966 275 T CB 1.200 70.069 68.868 0.001 0.000 1.047 275 T HN 0.690 nan 8.240 nan 0.000 0.527 276 S N 0.225 115.763 115.700 -0.270 0.000 2.423 276 S HA -0.043 4.427 4.470 0.000 0.000 0.231 276 S C 2.370 176.640 174.600 -0.550 0.000 1.014 276 S CA 0.629 58.359 58.200 -0.783 0.000 0.965 276 S CB -1.205 61.750 63.200 -0.408 0.000 0.785 276 S HN 1.030 nan 8.310 nan 0.000 0.495 277 A N 2.075 124.752 122.820 -0.238 0.000 2.019 277 A HA -0.102 4.218 4.320 0.000 0.000 0.219 277 A C 1.906 179.416 177.584 -0.123 0.000 1.164 277 A CA 1.602 53.565 52.037 -0.122 0.000 0.644 277 A CB -0.602 18.377 19.000 -0.035 0.000 0.805 277 A HN 0.559 nan 8.150 nan 0.000 0.449 278 D N -1.741 118.586 120.400 -0.123 0.000 2.249 278 D HA -0.031 4.609 4.640 0.000 0.000 0.205 278 D C 1.126 177.425 176.300 -0.003 0.000 0.962 278 D CA 1.427 55.407 54.000 -0.032 0.000 0.860 278 D CB -0.077 40.742 40.800 0.033 0.000 0.955 278 D HN 0.831 nan 8.370 nan 0.000 0.505 279 Y N -1.253 119.010 120.300 -0.062 0.000 2.588 279 Y HA 0.456 5.006 4.550 0.000 0.000 0.247 279 Y C -0.229 175.539 175.900 -0.221 0.000 1.157 279 Y CA -0.636 57.394 58.100 -0.116 0.000 1.215 279 Y CB 0.081 38.545 38.460 0.006 0.000 1.245 279 Y HN -0.373 nan 8.280 nan 0.000 0.534 280 V N 2.320 122.011 119.914 -0.371 0.000 2.417 280 V HA 0.257 4.377 4.120 0.000 0.000 0.291 280 V C -0.641 175.316 176.094 -0.228 0.000 1.024 280 V CA -0.848 61.291 62.300 -0.269 0.000 0.861 280 V CB 0.992 32.667 31.823 -0.248 0.000 0.985 280 V HN 0.204 nan 8.190 nan 0.000 0.436 281 F N 3.864 123.819 119.950 0.007 0.000 2.494 281 F HA 0.217 4.744 4.527 0.000 0.000 0.351 281 F C 1.232 176.978 175.800 -0.090 0.000 1.205 281 F CA -0.141 57.853 58.000 -0.009 0.000 1.125 281 F CB 0.438 39.457 39.000 0.032 0.000 1.268 281 F HN 0.456 nan 8.300 nan 0.000 0.593 282 Q N 4.099 123.895 119.800 -0.006 0.000 3.027 282 Q HA 0.030 4.370 4.340 0.000 0.000 0.260 282 Q C 1.028 176.897 176.000 -0.217 0.000 1.379 282 Q CA 0.029 55.671 55.803 -0.268 0.000 1.038 282 Q CB 0.317 28.720 28.738 -0.559 0.000 1.578 282 Q HN 0.713 nan 8.270 nan 0.000 0.571 283 E N 0.365 120.505 120.200 -0.099 0.000 2.204 283 E HA -0.098 4.252 4.350 0.000 0.000 0.195 283 E C 0.802 177.349 176.600 -0.088 0.000 0.990 283 E CA 0.797 57.159 56.400 -0.064 0.000 0.821 283 E CB 0.420 30.099 29.700 -0.035 0.000 0.750 283 E HN 0.485 nan 8.360 nan 0.000 0.477 284 S N -1.695 113.901 115.700 -0.173 0.000 2.776 284 S HA 0.366 4.836 4.470 0.000 0.000 0.292 284 S C -0.533 173.837 174.600 -0.383 0.000 1.187 284 S CA -0.822 57.296 58.200 -0.137 0.000 0.834 284 S CB 0.402 63.589 63.200 -0.021 0.000 1.199 284 S HN 0.066 nan 8.310 nan 0.000 0.514 285 Y N 0.513 120.822 120.300 0.015 0.000 2.682 285 Y HA 0.484 5.034 4.550 0.000 0.000 0.251 285 Y C 1.184 177.090 175.900 0.011 0.000 1.172 285 Y CA -0.392 57.715 58.100 0.011 0.000 1.186 285 Y CB 0.638 39.101 38.460 0.006 0.000 1.216 285 Y HN 0.665 nan 8.280 nan 0.000 0.540 286 S N 0.913 116.670 115.700 0.095 0.000 2.537 286 S HA -0.021 4.449 4.470 0.000 0.000 0.286 286 S C 1.387 176.016 174.600 0.048 0.000 1.299 286 S CA 0.318 58.556 58.200 0.064 0.000 1.067 286 S CB 0.484 63.708 63.200 0.039 0.000 0.864 286 S HN 0.503 nan 8.310 nan 0.000 0.494 287 S N 4.028 119.756 115.700 0.047 0.000 2.607 287 S HA 0.103 4.573 4.470 0.000 0.000 0.224 287 S C 0.813 175.429 174.600 0.026 0.000 0.969 287 S CA -0.058 58.164 58.200 0.036 0.000 0.927 287 S CB -0.106 63.114 63.200 0.034 0.000 0.772 287 S HN 0.771 nan 8.310 nan 0.000 0.533 288 K N 0.738 121.153 120.400 0.024 0.000 2.387 288 K HA 0.400 4.720 4.320 0.000 0.000 0.203 288 K C -0.232 176.377 176.600 0.016 0.000 1.030 288 K CA -0.001 56.297 56.287 0.019 0.000 1.099 288 K CB 0.509 33.019 32.500 0.018 0.000 0.863 288 K HN 0.321 nan 8.250 nan 0.000 0.529 289 K N 0.783 121.192 120.400 0.015 0.000 2.443 289 K HA 0.455 4.775 4.320 0.000 0.000 0.251 289 K C -1.013 175.593 176.600 0.009 0.000 0.972 289 K CA -0.933 55.360 56.287 0.011 0.000 0.833 289 K CB 1.851 34.354 32.500 0.006 0.000 1.317 289 K HN -0.214 nan 8.250 nan 0.000 0.441 290 L N 1.175 122.406 121.223 0.013 0.000 2.334 290 L HA 0.497 4.837 4.340 0.000 0.000 0.275 290 L C -0.420 176.462 176.870 0.019 0.000 1.036 290 L CA -0.646 54.204 54.840 0.018 0.000 0.807 290 L CB 1.243 43.317 42.059 0.025 0.000 1.231 290 L HN 0.739 nan 8.230 nan 0.000 0.438 291 c N 0.829 119.444 118.600 0.026 0.000 2.498 291 c HA 0.616 5.186 4.570 0.000 0.000 0.316 291 c C 0.705 174.844 174.090 0.082 0.000 1.209 291 c CA -0.695 55.659 56.329 0.041 0.000 1.518 291 c CB 1.778 44.285 42.510 -0.005 0.000 2.147 291 c HN 0.956 nan 8.230 nan 0.000 0.483 292 T N 1.683 116.323 114.554 0.143 0.000 2.816 292 T HA 0.652 5.002 4.350 0.000 0.000 0.282 292 T C -0.342 174.470 174.700 0.187 0.000 0.993 292 T CA -0.492 61.715 62.100 0.178 0.000 0.994 292 T CB 0.509 69.521 68.868 0.239 0.000 1.025 292 T HN 0.517 nan 8.240 nan 0.000 0.529 293 L N 0.713 121.998 121.223 0.104 0.000 2.331 293 L HA 0.594 4.934 4.340 0.000 0.000 0.275 293 L C 0.989 177.828 176.870 -0.052 0.000 1.022 293 L CA -1.450 53.398 54.840 0.014 0.000 0.812 293 L CB 1.612 43.703 42.059 0.053 0.000 1.257 293 L HN 0.933 nan 8.230 nan 0.000 0.435 294 A N 3.951 126.639 122.820 -0.219 0.000 2.503 294 A HA 0.450 4.770 4.320 0.000 0.000 0.263 294 A C 0.229 177.949 177.584 0.226 0.000 1.360 294 A CA 0.121 52.145 52.037 -0.022 0.000 0.969 294 A CB -0.808 17.988 19.000 -0.340 0.000 1.000 294 A HN 0.549 nan 8.150 nan 0.000 0.530 295 I N -0.175 120.450 120.570 0.091 0.000 2.499 295 I HA 0.406 4.576 4.170 0.000 0.000 0.288 295 I C -0.847 175.244 176.117 -0.042 0.000 1.048 295 I CA -0.651 60.729 61.300 0.132 0.000 1.062 295 I CB 1.860 39.896 38.000 0.059 0.000 1.238 295 I HN 0.260 nan 8.210 nan 0.000 0.426 296 H N 3.020 122.105 119.070 0.024 0.000 2.865 296 H HA 0.715 5.271 4.556 0.000 0.000 0.372 296 H C -0.256 175.095 175.328 0.038 0.000 1.173 296 H CA -0.589 55.477 56.048 0.030 0.000 1.147 296 H CB 1.905 31.673 29.762 0.011 0.000 1.805 296 H HN 0.678 nan 8.280 nan 0.000 0.553 297 A N 1.764 124.688 122.820 0.172 0.000 2.388 297 A HA 0.525 4.845 4.320 0.000 0.000 0.257 297 A C -0.304 177.343 177.584 0.105 0.000 1.095 297 A CA -0.229 51.856 52.037 0.080 0.000 0.791 297 A CB -0.137 18.920 19.000 0.096 0.000 1.029 297 A HN 0.729 nan 8.150 nan 0.000 0.489 298 M N 3.056 122.679 119.600 0.037 0.000 2.284 298 M HA 0.202 4.682 4.480 0.000 0.000 0.229 298 M C -1.947 174.358 176.300 0.008 0.000 0.984 298 M CA -0.286 55.045 55.300 0.053 0.000 1.016 298 M CB 1.307 33.961 32.600 0.089 0.000 2.379 298 M HN 0.614 nan 8.290 nan 0.000 0.459 299 D N 6.103 126.512 120.400 0.014 0.000 2.402 299 D HA 0.280 4.920 4.640 0.000 0.000 0.235 299 D C -0.199 176.113 176.300 0.020 0.000 1.226 299 D CA 0.345 54.346 54.000 0.002 0.000 0.918 299 D CB 0.558 41.362 40.800 0.007 0.000 1.043 299 D HN 0.606 nan 8.370 nan 0.000 0.506 300 I N 4.769 125.350 120.570 0.019 0.000 2.441 300 I HA 0.113 4.283 4.170 0.000 0.000 0.287 300 I C -1.783 174.351 176.117 0.028 0.000 1.049 300 I CA -1.514 59.807 61.300 0.035 0.000 1.381 300 I CB 0.979 39.008 38.000 0.047 0.000 1.409 300 I HN 0.061 nan 8.210 nan 0.000 0.523 301 P HA 0.367 nan 4.420 nan 0.000 0.279 301 P C -2.655 174.658 177.300 0.021 0.000 1.252 301 P CA -1.989 61.124 63.100 0.022 0.000 0.811 301 P CB 0.111 31.823 31.700 0.020 0.000 1.035 302 P HA 0.052 nan 4.420 nan 0.000 0.269 302 P C -1.428 175.879 177.300 0.012 0.000 1.211 302 P CA -0.559 62.550 63.100 0.014 0.000 0.781 302 P CB -0.771 30.935 31.700 0.010 0.000 0.877 303 P HA -0.029 nan 4.420 nan 0.000 0.235 303 P C 0.947 178.255 177.300 0.013 0.000 1.177 303 P CA 1.033 64.137 63.100 0.007 0.000 0.785 303 P CB -0.114 31.585 31.700 -0.002 0.000 0.885 304 T N -0.405 114.162 114.554 0.021 0.000 2.674 304 T HA 0.001 4.351 4.350 0.000 0.000 0.265 304 T C 1.363 176.088 174.700 0.041 0.000 1.039 304 T CA 1.588 63.708 62.100 0.034 0.000 1.150 304 T CB -0.846 68.052 68.868 0.049 0.000 0.864 304 T HN 0.224 nan 8.240 nan 0.000 0.427 305 G N 1.768 110.591 108.800 0.039 0.000 2.543 305 G HA2 0.490 4.450 3.960 0.000 0.000 0.290 305 G HA3 0.490 4.450 3.960 0.000 0.000 0.290 305 G C -2.792 172.126 174.900 0.030 0.000 1.310 305 G CA -1.375 43.748 45.100 0.038 0.000 1.025 305 G HN 0.125 nan 8.290 nan 0.000 0.502 306 P HA 0.285 nan 4.420 nan 0.000 0.276 306 P C -0.231 177.093 177.300 0.041 0.000 1.235 306 P CA 0.056 63.168 63.100 0.020 0.000 0.772 306 P CB 1.129 32.832 31.700 0.006 0.000 0.871 307 T N -0.717 113.862 114.554 0.042 0.000 2.868 307 T HA 0.483 4.833 4.350 0.000 0.000 0.306 307 T C -0.950 173.802 174.700 0.087 0.000 1.224 307 T CA -0.930 61.234 62.100 0.107 0.000 1.012 307 T CB 0.476 69.419 68.868 0.125 0.000 1.221 307 T HN 0.110 nan 8.240 nan 0.000 0.499 308 W N 1.031 122.351 121.300 0.034 0.000 2.112 308 W HA 0.549 5.209 4.660 0.000 0.000 0.349 308 W C 0.527 177.048 176.519 0.003 0.000 1.289 308 W CA 0.043 57.405 57.345 0.028 0.000 1.256 308 W CB 0.362 29.838 29.460 0.026 0.000 1.148 308 W HN 1.022 nan 8.180 nan 0.000 0.590 309 A N 3.028 125.988 122.820 0.234 0.000 2.353 309 A HA 0.672 4.992 4.320 0.000 0.000 0.299 309 A C -1.359 176.261 177.584 0.059 0.000 1.089 309 A CA -0.855 51.257 52.037 0.125 0.000 0.736 309 A CB 0.541 19.612 19.000 0.118 0.000 1.195 309 A HN 0.618 nan 8.150 nan 0.000 0.447 310 L N 4.030 125.206 121.223 -0.079 0.000 2.328 310 L HA 0.456 4.796 4.340 0.000 0.000 0.280 310 L C 1.103 177.968 176.870 -0.009 0.000 1.111 310 L CA -0.282 54.429 54.840 -0.214 0.000 0.909 310 L CB 0.497 42.117 42.059 -0.732 0.000 1.277 310 L HN 0.881 nan 8.230 nan 0.000 0.433 311 G N 1.131 109.985 108.800 0.090 0.000 2.714 311 G HA2 0.405 4.365 3.960 0.000 0.000 0.197 311 G HA3 0.405 4.365 3.960 0.000 0.000 0.197 311 G C 1.032 176.036 174.900 0.173 0.000 1.449 311 G CA 0.292 45.462 45.100 0.118 0.000 1.065 311 G HN 0.545 nan 8.290 nan 0.000 0.575 312 A N -1.220 121.718 122.820 0.197 0.000 1.933 312 A HA -0.001 4.319 4.320 0.000 0.000 0.218 312 A C 2.435 180.166 177.584 0.245 0.000 1.175 312 A CA 2.579 54.775 52.037 0.266 0.000 0.628 312 A CB -1.157 17.999 19.000 0.261 0.000 0.814 312 A HN 0.513 nan 8.150 nan 0.000 0.444 313 T N -0.828 113.885 114.554 0.265 0.000 2.665 313 T HA -0.198 4.152 4.350 0.000 0.000 0.268 313 T C 1.610 176.429 174.700 0.197 0.000 1.035 313 T CA 1.783 64.030 62.100 0.245 0.000 1.151 313 T CB -0.398 68.643 68.868 0.288 0.000 0.862 313 T HN 0.488 nan 8.240 nan 0.000 0.438 314 F N 0.991 120.971 119.950 0.051 0.000 2.163 314 F HA 0.124 4.651 4.527 0.000 0.000 0.297 314 F C 1.972 177.789 175.800 0.029 0.000 1.094 314 F CA 0.747 58.746 58.000 -0.001 0.000 1.290 314 F CB -0.252 38.659 39.000 -0.150 0.000 1.017 314 F HN 0.062 nan 8.300 nan 0.000 0.483 315 I N -0.305 120.354 120.570 0.149 0.000 2.394 315 I HA -0.245 3.925 4.170 0.000 0.000 0.251 315 I C 2.508 178.603 176.117 -0.038 0.000 1.136 315 I CA 0.923 62.240 61.300 0.028 0.000 1.425 315 I CB -0.471 37.441 38.000 -0.146 0.000 1.079 315 I HN 0.022 nan 8.210 nan 0.000 0.425 316 R N 0.894 121.390 120.500 -0.007 0.000 2.103 316 R HA -0.262 4.078 4.340 0.000 0.000 0.242 316 R C 2.269 178.518 176.300 -0.086 0.000 1.142 316 R CA 1.798 57.888 56.100 -0.017 0.000 0.960 316 R CB -0.088 30.239 30.300 0.046 0.000 0.858 316 R HN 0.088 nan 8.270 nan 0.000 0.439 317 K N -0.571 119.684 120.400 -0.243 0.000 2.044 317 K HA 0.004 4.324 4.320 0.000 0.000 0.204 317 K C -0.317 175.846 176.600 -0.728 0.000 1.049 317 K CA 1.108 57.066 56.287 -0.549 0.000 0.945 317 K CB 0.304 32.318 32.500 -0.810 0.000 0.724 317 K HN -0.029 nan 8.250 nan 0.000 0.440 318 F N 0.813 120.630 119.950 -0.222 0.000 2.382 318 F HA 0.234 4.761 4.527 0.000 0.000 0.361 318 F C -0.603 175.276 175.800 0.132 0.000 1.109 318 F CA -1.431 56.526 58.000 -0.072 0.000 1.031 318 F CB 0.671 39.484 39.000 -0.312 0.000 1.234 318 F HN -0.124 nan 8.300 nan 0.000 0.445 319 Y N 2.841 123.304 120.300 0.271 0.000 2.895 319 Y HA 0.045 4.595 4.550 0.000 0.000 0.334 319 Y C 0.265 176.327 175.900 0.270 0.000 1.261 319 Y CA 0.640 58.905 58.100 0.275 0.000 1.560 319 Y CB 0.304 38.929 38.460 0.276 0.000 1.253 319 Y HN 0.531 nan 8.280 nan 0.000 0.582 320 T N 7.263 121.771 114.554 -0.077 0.000 2.824 320 T HA 0.244 4.594 4.350 0.000 0.000 0.282 320 T C -1.143 173.269 174.700 -0.479 0.000 0.993 320 T CA -0.873 61.082 62.100 -0.241 0.000 0.967 320 T CB 1.127 69.839 68.868 -0.259 0.000 0.960 320 T HN 0.631 nan 8.240 nan 0.000 0.441 321 E N 2.783 122.533 120.200 -0.750 0.000 2.165 321 E HA 0.435 4.785 4.350 0.000 0.000 0.266 321 E C -1.323 174.689 176.600 -0.980 0.000 0.889 321 E CA -0.705 55.245 56.400 -0.750 0.000 0.756 321 E CB 0.736 29.849 29.700 -0.979 0.000 1.131 321 E HN 0.420 nan 8.360 nan 0.000 0.411 322 F N 3.138 122.527 119.950 -0.934 0.000 2.391 322 F HA 0.209 4.736 4.527 0.000 0.000 0.359 322 F C 0.362 175.686 175.800 -0.794 0.000 1.122 322 F CA -0.688 56.558 58.000 -1.257 0.000 1.120 322 F CB 1.042 38.639 39.000 -2.339 0.000 1.142 322 F HN 0.335 nan 8.300 nan 0.000 0.483 323 D N 3.751 124.084 120.400 -0.112 0.000 2.472 323 D HA 0.210 4.850 4.640 0.000 0.000 0.234 323 D C 1.098 177.566 176.300 0.281 0.000 1.088 323 D CA -0.261 53.763 54.000 0.041 0.000 0.882 323 D CB 0.657 41.432 40.800 -0.041 0.000 1.037 323 D HN 0.346 nan 8.370 nan 0.000 0.520 324 R N 2.541 123.236 120.500 0.325 0.000 2.090 324 R HA -0.078 4.262 4.340 0.000 0.000 0.228 324 R C 1.768 178.187 176.300 0.200 0.000 1.110 324 R CA 0.592 56.887 56.100 0.325 0.000 0.973 324 R CB -0.194 30.336 30.300 0.384 0.000 0.869 324 R HN 0.336 nan 8.270 nan 0.000 0.440 325 R N 1.493 122.080 120.500 0.145 0.000 2.096 325 R HA -0.112 4.228 4.340 0.000 0.000 0.240 325 R C 0.969 177.294 176.300 0.042 0.000 1.139 325 R CA 2.201 58.348 56.100 0.078 0.000 0.952 325 R CB -0.489 29.838 30.300 0.045 0.000 0.854 325 R HN 0.301 nan 8.270 nan 0.000 0.436 326 N N -0.453 118.258 118.700 0.018 0.000 2.236 326 N HA 0.128 4.868 4.740 0.000 0.000 0.196 326 N C -0.867 174.647 175.510 0.007 0.000 1.114 326 N CA 0.239 53.275 53.050 -0.024 0.000 0.859 326 N CB 0.257 38.677 38.487 -0.113 0.000 0.982 326 N HN 0.276 nan 8.380 nan 0.000 0.493 327 N N 1.389 120.132 118.700 0.072 0.000 2.667 327 N HA -0.227 4.513 4.740 0.000 0.000 0.263 327 N C -1.023 174.542 175.510 0.091 0.000 1.038 327 N CA 0.561 53.662 53.050 0.084 0.000 0.749 327 N CB -0.626 37.859 38.487 -0.005 0.000 0.892 327 N HN 0.482 nan 8.380 nan 0.000 0.546 328 R N -0.828 119.768 120.500 0.161 0.000 2.766 328 R HA 0.753 5.093 4.340 0.000 0.000 0.270 328 R C -1.486 174.876 176.300 0.104 0.000 1.035 328 R CA -1.000 55.168 56.100 0.114 0.000 0.911 328 R CB 1.337 31.649 30.300 0.019 0.000 1.243 328 R HN 0.053 nan 8.270 nan 0.000 0.460 329 I N 0.572 121.096 120.570 -0.076 0.000 2.466 329 I HA 0.456 4.626 4.170 0.000 0.000 0.289 329 I C -0.091 175.616 176.117 -0.683 0.000 1.026 329 I CA -0.963 60.036 61.300 -0.501 0.000 1.078 329 I CB 2.382 39.959 38.000 -0.705 0.000 1.249 329 I HN 0.853 nan 8.210 nan 0.000 0.429 330 G N 5.392 113.640 108.800 -0.920 0.000 2.356 330 G HA2 0.709 4.669 3.960 0.000 0.000 0.322 330 G HA3 0.709 4.669 3.960 0.000 0.000 0.322 330 G C -1.194 173.172 174.900 -0.891 0.000 1.125 330 G CA -0.263 44.138 45.100 -1.165 0.000 0.885 330 G HN 0.379 nan 8.290 nan 0.000 0.467 331 F N 0.728 120.607 119.950 -0.118 0.000 2.546 331 F HA 0.737 5.264 4.527 0.000 0.000 0.320 331 F C 0.481 176.399 175.800 0.197 0.000 1.076 331 F CA -0.636 57.389 58.000 0.042 0.000 0.928 331 F CB 2.801 41.648 39.000 -0.255 0.000 1.189 331 F HN 0.693 nan 8.300 nan 0.000 0.465 332 A N 2.038 125.100 122.820 0.403 0.000 2.587 332 A HA 0.669 4.989 4.320 0.000 0.000 0.293 332 A C -1.884 175.941 177.584 0.403 0.000 1.087 332 A CA -0.807 51.353 52.037 0.205 0.000 0.692 332 A CB 1.404 20.182 19.000 -0.370 0.000 1.291 332 A HN 0.690 nan 8.150 nan 0.000 0.407 333 L N 1.850 123.276 121.223 0.337 0.000 2.534 333 L HA 0.487 4.827 4.340 0.000 0.000 0.271 333 L C 0.866 177.839 176.870 0.172 0.000 1.178 333 L CA 0.792 55.759 54.840 0.212 0.000 0.907 333 L CB 0.201 42.328 42.059 0.113 0.000 1.164 333 L HN 0.980 nan 8.230 nan 0.000 0.482 334 A N 6.050 128.964 122.820 0.157 0.000 2.366 334 A HA 0.702 5.022 4.320 0.000 0.000 0.249 334 A C 0.132 177.830 177.584 0.189 0.000 1.084 334 A CA -0.117 52.089 52.037 0.281 0.000 0.794 334 A CB 0.319 19.537 19.000 0.364 0.000 1.034 334 A HN 0.899 nan 8.150 nan 0.000 0.491 335 R N 0.000 120.632 120.500 0.220 0.000 2.786 335 R HA 0.000 4.340 4.340 0.000 0.000 0.208 335 R CA 0.000 56.180 56.100 0.133 0.000 0.921 335 R CB 0.000 30.310 30.300 0.017 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535