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 2x70_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.821 174.900 -0.131 0.000 0.946 0 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 1 S N -0.256 115.324 115.700 -0.200 0.000 2.624 1 S HA 0.717 5.185 4.470 -0.002 0.000 0.263 1 S C -0.465 173.841 174.600 -0.490 0.000 1.287 1 S CA -0.392 57.702 58.200 -0.176 0.000 0.990 1 S CB 0.611 63.759 63.200 -0.087 0.000 0.950 1 S HN 0.556 nan 8.310 nan 0.000 0.561 2 H N -0.349 118.718 119.070 -0.006 0.000 2.990 2 H HA 0.616 5.170 4.556 -0.003 0.000 0.343 2 H C -0.803 174.524 175.328 -0.001 0.000 1.270 2 H CA -0.665 55.361 56.048 -0.038 0.000 1.118 2 H CB 1.845 31.513 29.762 -0.157 0.000 1.861 2 H HN 0.713 nan 8.280 nan 0.000 0.544 3 S N 0.673 116.482 115.700 0.182 0.000 2.556 3 S HA 0.600 5.068 4.470 -0.002 0.000 0.271 3 S C -0.809 173.933 174.600 0.237 0.000 1.135 3 S CA -0.961 57.361 58.200 0.203 0.000 0.858 3 S CB 2.753 66.078 63.200 0.210 0.000 1.114 3 S HN 0.602 nan 8.310 nan 0.000 0.468 4 M N 2.080 121.850 119.600 0.283 0.000 2.321 4 M HA 0.629 5.108 4.480 -0.002 0.000 0.315 4 M C -1.450 175.067 176.300 0.361 0.000 1.052 4 M CA -0.324 55.169 55.300 0.322 0.000 0.936 4 M CB 1.563 34.371 32.600 0.346 0.000 1.639 4 M HN 0.882 nan 8.290 nan 0.000 0.433 5 R N 3.328 124.013 120.500 0.309 0.000 2.651 5 R HA 0.494 4.833 4.340 -0.002 0.000 0.278 5 R C -2.069 174.262 176.300 0.051 0.000 1.010 5 R CA -0.725 55.547 56.100 0.287 0.000 0.896 5 R CB 2.211 32.728 30.300 0.362 0.000 1.211 5 R HN 0.633 nan 8.270 nan 0.000 0.456 6 Y N 1.406 121.687 120.300 -0.031 0.000 2.393 6 Y HA 0.465 5.014 4.550 -0.002 0.000 0.341 6 Y C -0.463 175.058 175.900 -0.632 0.000 0.988 6 Y CA -0.577 57.346 58.100 -0.294 0.000 1.078 6 Y CB 1.520 39.686 38.460 -0.490 0.000 1.203 6 Y HN 0.395 nan 8.280 nan 0.000 0.453 7 F N 3.552 123.197 119.950 -0.508 0.000 2.467 7 F HA 0.582 5.108 4.527 -0.002 0.000 0.336 7 F C -1.072 174.304 175.800 -0.708 0.000 1.123 7 F CA -0.924 56.840 58.000 -0.394 0.000 0.964 7 F CB 1.127 40.044 39.000 -0.138 0.000 1.136 7 F HN 0.233 nan 8.300 nan 0.000 0.447 8 F N 0.746 120.711 119.950 0.025 0.000 2.507 8 F HA 0.594 5.120 4.527 -0.002 0.000 0.325 8 F C -0.135 175.540 175.800 -0.208 0.000 1.116 8 F CA -0.867 57.037 58.000 -0.160 0.000 0.930 8 F CB 2.333 41.289 39.000 -0.074 0.000 1.146 8 F HN 0.203 nan 8.300 nan 0.000 0.447 9 T N 1.626 116.084 114.554 -0.160 0.000 2.840 9 T HA 0.514 4.862 4.350 -0.002 0.000 0.287 9 T C -0.759 173.898 174.700 -0.072 0.000 0.991 9 T CA -0.795 61.248 62.100 -0.095 0.000 0.964 9 T CB 1.455 70.285 68.868 -0.063 0.000 0.954 9 T HN 0.457 nan 8.240 nan 0.000 0.438 10 S N 2.214 117.942 115.700 0.046 0.000 2.519 10 S HA 0.677 5.145 4.470 -0.002 0.000 0.309 10 S C -0.572 174.121 174.600 0.154 0.000 1.100 10 S CA -0.683 57.633 58.200 0.194 0.000 1.059 10 S CB 1.257 64.631 63.200 0.290 0.000 1.008 10 S HN 0.524 nan 8.310 nan 0.000 0.478 11 V N 3.249 123.251 119.914 0.148 0.000 2.482 11 V HA 0.449 4.568 4.120 -0.002 0.000 0.295 11 V C 0.180 176.346 176.094 0.119 0.000 1.026 11 V CA -0.995 61.373 62.300 0.113 0.000 0.856 11 V CB 1.729 33.590 31.823 0.064 0.000 1.001 11 V HN 0.953 nan 8.190 nan 0.000 0.424 12 S N 4.964 120.742 115.700 0.131 0.000 2.564 12 S HA 0.478 4.947 4.470 -0.002 0.000 0.278 12 S C 0.051 174.697 174.600 0.076 0.000 1.333 12 S CA -0.552 57.718 58.200 0.118 0.000 1.048 12 S CB 0.574 63.867 63.200 0.155 0.000 0.900 12 S HN 0.722 nan 8.310 nan 0.000 0.505 13 R N 1.907 122.446 120.500 0.065 0.000 2.651 13 R HA 0.296 4.635 4.340 -0.002 0.000 0.282 13 R C -2.985 173.339 176.300 0.039 0.000 1.565 13 R CA -1.833 54.292 56.100 0.042 0.000 1.661 13 R CB 0.783 31.106 30.300 0.039 0.000 1.189 13 R HN 0.461 nan 8.270 nan 0.000 0.621 14 P HA -0.099 nan 4.420 nan 0.000 0.257 14 P C 0.842 178.159 177.300 0.028 0.000 1.162 14 P CA 1.291 64.414 63.100 0.039 0.000 0.762 14 P CB 0.532 32.255 31.700 0.038 0.000 0.753 15 G N 2.924 111.741 108.800 0.028 0.000 2.168 15 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.257 15 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.257 15 G C 0.750 175.661 174.900 0.019 0.000 0.997 15 G CA 0.072 45.184 45.100 0.021 0.000 0.708 15 G HN 0.556 nan 8.290 nan 0.000 0.520 16 R N -0.200 120.313 120.500 0.022 0.000 2.668 16 R HA 0.534 4.872 4.340 -0.002 0.000 0.435 16 R C 1.256 177.571 176.300 0.025 0.000 1.059 16 R CA 0.978 57.090 56.100 0.020 0.000 1.073 16 R CB -0.118 30.192 30.300 0.017 0.000 1.401 16 R HN 1.764 nan 8.270 nan 0.000 0.590 17 G N 0.340 109.156 108.800 0.027 0.000 2.632 17 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.224 17 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.224 17 G C -0.997 173.928 174.900 0.042 0.000 1.341 17 G CA -0.663 44.456 45.100 0.031 0.000 0.880 17 G HN 0.197 nan 8.290 nan 0.000 0.566 18 E N 1.165 121.393 120.200 0.048 0.000 2.436 18 E HA 0.295 4.643 4.350 -0.002 0.000 0.262 18 E C -1.947 174.700 176.600 0.078 0.000 1.063 18 E CA -0.962 55.475 56.400 0.062 0.000 0.944 18 E CB -0.326 29.415 29.700 0.069 0.000 0.950 18 E HN 0.325 nan 8.360 nan 0.000 0.444 19 P HA 0.035 nan 4.420 nan 0.000 0.266 19 P C -0.109 177.283 177.300 0.153 0.000 1.195 19 P CA -0.024 63.149 63.100 0.122 0.000 0.768 19 P CB 0.412 32.196 31.700 0.141 0.000 0.838 20 R N 3.050 123.634 120.500 0.141 0.000 2.442 20 R HA 0.372 4.711 4.340 -0.002 0.000 0.291 20 R C -1.331 175.119 176.300 0.250 0.000 1.069 20 R CA 0.212 56.404 56.100 0.152 0.000 1.022 20 R CB -0.551 29.800 30.300 0.085 0.000 0.976 20 R HN 0.383 nan 8.270 nan 0.000 0.443 21 F N 5.975 125.996 119.950 0.120 0.000 2.536 21 F HA 0.536 5.061 4.527 -0.002 0.000 0.322 21 F C -1.336 174.589 175.800 0.209 0.000 1.144 21 F CA -0.930 57.171 58.000 0.169 0.000 0.924 21 F CB 1.072 40.208 39.000 0.227 0.000 1.181 21 F HN 0.415 nan 8.300 nan 0.000 0.438 22 I N 5.688 125.965 120.570 -0.489 0.000 2.466 22 I HA 0.696 4.864 4.170 -0.002 0.000 0.289 22 I C -0.735 175.084 176.117 -0.496 0.000 1.026 22 I CA -0.892 60.206 61.300 -0.337 0.000 1.078 22 I CB 1.937 39.833 38.000 -0.173 0.000 1.249 22 I HN 0.732 nan 8.210 nan 0.000 0.429 23 A N 6.309 128.972 122.820 -0.262 0.000 2.355 23 A HA 0.896 5.215 4.320 -0.002 0.000 0.317 23 A C -0.723 176.751 177.584 -0.184 0.000 1.094 23 A CA -0.577 51.316 52.037 -0.241 0.000 0.764 23 A CB 1.577 20.617 19.000 0.066 0.000 1.230 23 A HN 0.607 nan 8.150 nan 0.000 0.448 24 V N -0.339 119.421 119.914 -0.257 0.000 2.876 24 V HA 0.986 5.105 4.120 -0.002 0.000 0.312 24 V C 0.038 176.007 176.094 -0.209 0.000 1.085 24 V CA -0.138 62.023 62.300 -0.231 0.000 0.945 24 V CB 1.505 33.192 31.823 -0.226 0.000 1.017 24 V HN 1.462 nan 8.190 nan 0.000 0.428 25 G N 1.981 110.512 108.800 -0.449 0.000 2.513 25 G HA2 0.722 4.681 3.960 -0.002 0.000 0.317 25 G HA3 0.722 4.681 3.960 -0.002 0.000 0.317 25 G C -1.981 172.564 174.900 -0.591 0.000 1.277 25 G CA -0.685 44.019 45.100 -0.660 0.000 0.955 25 G HN 0.704 nan 8.290 nan 0.000 0.484 26 Y N 0.417 120.712 120.300 -0.008 0.000 2.477 26 Y HA 0.501 5.049 4.550 -0.003 0.000 0.347 26 Y C -0.134 176.034 175.900 0.447 0.000 0.981 26 Y CA -0.834 57.444 58.100 0.296 0.000 1.033 26 Y CB 2.944 41.520 38.460 0.193 0.000 1.245 26 Y HN 0.364 nan 8.280 nan 0.000 0.455 27 V N 4.506 124.780 119.914 0.601 0.000 2.347 27 V HA 0.254 4.373 4.120 -0.002 0.000 0.280 27 V C -0.192 176.120 176.094 0.364 0.000 1.021 27 V CA -0.599 61.914 62.300 0.355 0.000 0.847 27 V CB 0.753 32.653 31.823 0.128 0.000 0.990 27 V HN 0.986 nan 8.190 nan 0.000 0.444 28 D N 3.535 124.113 120.400 0.297 0.000 3.771 28 D HA -0.241 4.398 4.640 -0.002 0.000 0.145 28 D C 0.543 176.995 176.300 0.253 0.000 0.892 28 D CA 1.833 55.977 54.000 0.239 0.000 1.080 28 D CB -0.330 40.629 40.800 0.265 0.000 0.498 28 D HN 0.695 nan 8.370 nan 0.000 0.499 29 D N 0.607 121.180 120.400 0.289 0.000 2.427 29 D HA 0.153 4.792 4.640 -0.002 0.000 0.224 29 D C -0.321 176.392 176.300 0.688 0.000 1.157 29 D CA 0.386 54.595 54.000 0.348 0.000 0.828 29 D CB 0.254 41.120 40.800 0.110 0.000 0.974 29 D HN 0.055 nan 8.370 nan 0.000 0.498 30 T N 1.008 115.967 114.554 0.676 0.000 2.772 30 T HA 0.159 4.508 4.350 -0.002 0.000 0.288 30 T C 0.082 175.066 174.700 0.474 0.000 0.994 30 T CA -0.527 61.912 62.100 0.564 0.000 0.951 30 T CB 2.307 71.468 68.868 0.487 0.000 0.933 30 T HN -0.041 nan 8.240 nan 0.000 0.447 31 Q N 2.525 122.425 119.800 0.167 0.000 2.332 31 Q HA 0.247 4.586 4.340 -0.002 0.000 0.263 31 Q C -0.160 175.808 176.000 -0.053 0.000 0.979 31 Q CA 0.034 55.627 55.803 -0.349 0.000 0.885 31 Q CB 0.331 28.713 28.738 -0.594 0.000 1.218 31 Q HN 0.840 nan 8.270 nan 0.000 0.405 32 F N 2.097 121.881 119.950 -0.276 0.000 2.880 32 F HA 0.304 4.830 4.527 -0.003 0.000 0.346 32 F C -0.620 175.054 175.800 -0.210 0.000 1.054 32 F CA -0.435 57.365 58.000 -0.333 0.000 1.151 32 F CB 0.352 39.046 39.000 -0.510 0.000 1.066 32 F HN 0.173 nan 8.300 nan 0.000 0.566 33 V N 0.478 119.985 119.914 -0.679 0.000 3.114 33 V HA 0.866 4.985 4.120 -0.002 0.000 0.308 33 V C -0.943 174.995 176.094 -0.260 0.000 1.168 33 V CA -1.244 60.854 62.300 -0.337 0.000 1.015 33 V CB 1.914 33.579 31.823 -0.262 0.000 1.050 33 V HN 0.549 nan 8.190 nan 0.000 0.433 34 R N 1.477 121.923 120.500 -0.091 0.000 2.739 34 R HA 0.851 5.189 4.340 -0.002 0.000 0.271 34 R C -2.077 174.279 176.300 0.093 0.000 1.010 34 R CA -0.644 55.420 56.100 -0.060 0.000 0.897 34 R CB 2.106 32.338 30.300 -0.114 0.000 1.236 34 R HN 0.867 nan 8.270 nan 0.000 0.466 35 F N 1.395 121.318 119.950 -0.046 0.000 2.561 35 F HA 0.469 4.995 4.527 -0.002 0.000 0.313 35 F C -1.565 174.231 175.800 -0.006 0.000 1.126 35 F CA -0.646 57.366 58.000 0.019 0.000 0.918 35 F CB 2.357 41.431 39.000 0.123 0.000 1.199 35 F HN 0.690 nan 8.300 nan 0.000 0.444 36 D N 2.972 122.973 120.400 -0.664 0.000 2.542 36 D HA 0.161 4.799 4.640 -0.002 0.000 0.252 36 D C 0.658 176.615 176.300 -0.572 0.000 1.222 36 D CA 0.034 53.784 54.000 -0.416 0.000 0.895 36 D CB 2.050 42.701 40.800 -0.248 0.000 1.207 36 D HN 0.582 nan 8.370 nan 0.000 0.558 37 S N 2.561 118.145 115.700 -0.193 0.000 2.440 37 S HA -0.189 4.279 4.470 -0.002 0.000 0.238 37 S C 0.997 175.570 174.600 -0.044 0.000 1.010 37 S CA 0.998 59.208 58.200 0.017 0.000 0.972 37 S CB 0.117 63.504 63.200 0.313 0.000 0.774 37 S HN 0.380 nan 8.310 nan 0.000 0.501 38 D N 1.902 122.258 120.400 -0.073 0.000 2.333 38 D HA 0.406 5.044 4.640 -0.002 0.000 0.208 38 D C 1.020 177.265 176.300 -0.091 0.000 0.984 38 D CA 0.718 54.684 54.000 -0.055 0.000 0.873 38 D CB -0.180 40.598 40.800 -0.036 0.000 0.935 38 D HN 0.606 nan 8.370 nan 0.000 0.521 39 A N 0.368 123.093 122.820 -0.157 0.000 2.386 39 A HA 0.490 4.809 4.320 -0.002 0.000 0.246 39 A C 1.495 179.000 177.584 -0.130 0.000 1.089 39 A CA 0.419 52.364 52.037 -0.155 0.000 0.790 39 A CB 0.488 19.363 19.000 -0.209 0.000 1.042 39 A HN 0.130 nan 8.150 nan 0.000 0.497 40 A N 0.284 123.044 122.820 -0.100 0.000 1.930 40 A HA 0.028 4.346 4.320 -0.002 0.000 0.215 40 A C 2.392 179.940 177.584 -0.061 0.000 1.176 40 A CA 1.959 53.955 52.037 -0.067 0.000 0.632 40 A CB -1.065 17.902 19.000 -0.055 0.000 0.819 40 A HN 1.617 nan 8.150 nan 0.000 0.445 41 S N -1.748 113.903 115.700 -0.081 0.000 2.383 41 S HA -0.181 4.287 4.470 -0.002 0.000 0.227 41 S C 0.943 175.539 174.600 -0.006 0.000 1.026 41 S CA 1.268 59.437 58.200 -0.051 0.000 0.981 41 S CB -0.299 62.859 63.200 -0.070 0.000 0.818 41 S HN 0.507 nan 8.310 nan 0.000 0.472 42 Q N 0.242 120.022 119.800 -0.034 0.000 2.481 42 Q HA -0.133 4.206 4.340 -0.002 0.000 0.272 42 Q C -0.538 175.661 176.000 0.333 0.000 1.157 42 Q CA 1.023 56.900 55.803 0.124 0.000 0.935 42 Q CB -1.650 27.175 28.738 0.146 0.000 1.338 42 Q HN 0.770 nan 8.270 nan 0.000 0.494 43 R N -0.626 120.018 120.500 0.239 0.000 2.795 43 R HA 0.560 4.899 4.340 -0.002 0.000 0.275 43 R C 0.025 176.549 176.300 0.374 0.000 0.981 43 R CA -1.244 55.033 56.100 0.295 0.000 0.917 43 R CB 1.012 31.387 30.300 0.125 0.000 1.202 43 R HN 0.071 nan 8.270 nan 0.000 0.469 44 M N 2.069 121.914 119.600 0.408 0.000 2.252 44 M HA 0.039 4.517 4.480 -0.002 0.000 0.348 44 M C -0.736 175.707 176.300 0.240 0.000 1.334 44 M CA 1.234 56.769 55.300 0.392 0.000 1.071 44 M CB 0.279 33.110 32.600 0.386 0.000 1.763 44 M HN 0.410 nan 8.290 nan 0.000 0.452 45 E N 5.856 126.115 120.200 0.098 0.000 2.277 45 E HA 0.542 4.890 4.350 -0.002 0.000 0.266 45 E C -2.571 173.936 176.600 -0.155 0.000 0.901 45 E CA -2.192 54.076 56.400 -0.221 0.000 0.782 45 E CB 1.236 30.823 29.700 -0.188 0.000 1.228 45 E HN 0.415 nan 8.360 nan 0.000 0.424 46 P HA 0.186 nan 4.420 nan 0.000 0.275 46 P C -0.263 176.965 177.300 -0.119 0.000 1.227 46 P CA -0.406 62.661 63.100 -0.054 0.000 0.781 46 P CB 0.717 32.330 31.700 -0.144 0.000 0.906 47 R N 0.904 121.332 120.500 -0.122 0.000 2.590 47 R HA 0.582 4.920 4.340 -0.002 0.000 0.410 47 R C -0.308 175.883 176.300 -0.182 0.000 1.010 47 R CA -0.262 55.745 56.100 -0.155 0.000 1.155 47 R CB 0.564 30.759 30.300 -0.174 0.000 1.455 47 R HN 0.519 nan 8.270 nan 0.000 0.567 48 A N 0.714 123.367 122.820 -0.278 0.000 2.520 48 A HA 0.602 4.921 4.320 -0.002 0.000 0.298 48 A C -2.355 174.937 177.584 -0.488 0.000 1.051 48 A CA -1.168 50.602 52.037 -0.445 0.000 0.690 48 A CB 1.986 20.487 19.000 -0.831 0.000 1.281 48 A HN -0.187 nan 8.150 nan 0.000 0.402 49 P HA -0.152 nan 4.420 nan 0.000 0.215 49 P C 1.312 178.566 177.300 -0.076 0.000 1.157 49 P CA 1.804 64.839 63.100 -0.108 0.000 0.874 49 P CB -0.097 31.624 31.700 0.035 0.000 0.790 50 W N -1.534 119.787 121.300 0.035 0.000 2.961 50 W HA 0.165 4.823 4.660 -0.003 0.000 0.240 50 W C 0.943 177.481 176.519 0.033 0.000 1.305 50 W CA -0.030 57.330 57.345 0.026 0.000 1.465 50 W CB -1.079 28.381 29.460 -0.000 0.000 1.135 50 W HN -0.034 nan 8.180 nan 0.000 0.688 51 I N 0.734 121.161 120.570 -0.238 0.000 4.181 51 I HA 0.068 4.236 4.170 -0.002 0.000 0.331 51 I C 2.052 178.278 176.117 0.182 0.000 1.312 51 I CA 0.406 61.643 61.300 -0.105 0.000 1.146 51 I CB 0.004 37.817 38.000 -0.312 0.000 1.074 51 I HN -0.222 nan 8.210 nan 0.000 0.402 52 E N 0.293 120.563 120.200 0.116 0.000 2.209 52 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 52 E C 0.738 177.474 176.600 0.227 0.000 0.993 52 E CA 0.785 57.278 56.400 0.156 0.000 0.819 52 E CB 0.088 29.797 29.700 0.015 0.000 0.745 52 E HN 0.430 nan 8.360 nan 0.000 0.477 53 Q N -0.026 119.893 119.800 0.198 0.000 2.186 53 Q HA 0.044 4.383 4.340 -0.002 0.000 0.241 53 Q C 0.705 176.818 176.000 0.188 0.000 0.849 53 Q CA 0.127 56.038 55.803 0.180 0.000 1.053 53 Q CB 1.139 29.950 28.738 0.120 0.000 1.146 53 Q HN 0.139 nan 8.270 nan 0.000 0.475 54 E N 1.209 121.537 120.200 0.215 0.000 2.150 54 E HA 0.029 4.377 4.350 -0.002 0.000 0.193 54 E C 0.367 177.048 176.600 0.134 0.000 0.985 54 E CA 1.098 57.511 56.400 0.020 0.000 0.814 54 E CB 0.169 29.555 29.700 -0.522 0.000 0.752 54 E HN 0.450 nan 8.360 nan 0.000 0.466 55 G N -0.889 108.099 108.800 0.313 0.000 2.640 55 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.686 55 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.686 55 G C -2.010 173.131 174.900 0.403 0.000 1.229 55 G CA -0.393 44.891 45.100 0.307 0.000 0.796 55 G HN -0.035 nan 8.290 nan 0.000 0.654 56 P HA -0.137 nan 4.420 nan 0.000 0.218 56 P C 1.356 178.799 177.300 0.239 0.000 1.148 56 P CA 1.528 64.809 63.100 0.303 0.000 0.822 56 P CB 0.207 32.021 31.700 0.189 0.000 0.784 57 E N -0.253 120.058 120.200 0.186 0.000 2.038 57 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 57 E C 2.121 178.784 176.600 0.105 0.000 1.000 57 E CA 1.215 57.695 56.400 0.132 0.000 0.803 57 E CB -0.835 28.940 29.700 0.125 0.000 0.750 57 E HN 0.215 nan 8.360 nan 0.000 0.448 58 Y N -0.382 119.908 120.300 -0.017 0.000 2.097 58 Y HA -0.257 4.292 4.550 -0.002 0.000 0.282 58 Y C 2.156 177.927 175.900 -0.213 0.000 1.152 58 Y CA 2.497 60.483 58.100 -0.190 0.000 1.136 58 Y CB -0.775 37.488 38.460 -0.327 0.000 0.975 58 Y HN 0.076 nan 8.280 nan 0.000 0.498 59 W N 0.571 121.985 121.300 0.190 0.000 2.388 59 W HA -0.124 4.534 4.660 -0.003 0.000 0.294 59 W C 2.082 178.596 176.519 -0.008 0.000 1.212 59 W CA 0.964 58.364 57.345 0.092 0.000 1.271 59 W CB -0.315 29.242 29.460 0.161 0.000 1.126 59 W HN 0.062 nan 8.180 nan 0.000 0.535 60 D N -0.582 119.943 120.400 0.208 0.000 2.144 60 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 60 D C 2.379 178.688 176.300 0.014 0.000 0.984 60 D CA 1.739 55.804 54.000 0.109 0.000 0.834 60 D CB -0.984 39.871 40.800 0.091 0.000 0.955 60 D HN 0.185 nan 8.370 nan 0.000 0.465 61 G N 0.784 109.545 108.800 -0.065 0.000 2.404 61 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 61 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 61 G C 1.501 176.287 174.900 -0.189 0.000 1.174 61 G CA 0.372 45.388 45.100 -0.140 0.000 0.780 61 G HN 0.130 nan 8.290 nan 0.000 0.537 62 E N 0.572 120.602 120.200 -0.284 0.000 2.110 62 E HA -0.079 4.269 4.350 -0.002 0.000 0.193 62 E C 2.725 179.264 176.600 -0.101 0.000 0.988 62 E CA 1.224 57.470 56.400 -0.257 0.000 0.804 62 E CB -0.719 28.769 29.700 -0.353 0.000 0.745 62 E HN 0.326 nan 8.360 nan 0.000 0.458 63 T N 1.278 115.830 114.554 -0.003 0.000 2.674 63 T HA -0.165 4.184 4.350 -0.002 0.000 0.265 63 T C 1.958 176.627 174.700 -0.051 0.000 1.039 63 T CA 1.547 63.665 62.100 0.031 0.000 1.150 63 T CB -0.134 68.802 68.868 0.113 0.000 0.864 63 T HN 0.192 nan 8.240 nan 0.000 0.427 64 R N 1.247 121.721 120.500 -0.045 0.000 2.083 64 R HA -0.119 4.219 4.340 -0.002 0.000 0.237 64 R C 2.266 178.514 176.300 -0.087 0.000 1.137 64 R CA 1.639 57.704 56.100 -0.058 0.000 0.951 64 R CB -0.114 30.159 30.300 -0.046 0.000 0.851 64 R HN 0.306 nan 8.270 nan 0.000 0.434 65 K N -0.087 120.252 120.400 -0.102 0.000 2.026 65 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 65 K C 2.022 178.571 176.600 -0.085 0.000 1.048 65 K CA 1.385 57.620 56.287 -0.087 0.000 0.929 65 K CB -0.267 32.162 32.500 -0.119 0.000 0.713 65 K HN 0.084 nan 8.250 nan 0.000 0.439 66 V N 1.857 121.653 119.914 -0.197 0.000 2.759 66 V HA -0.216 3.902 4.120 -0.002 0.000 0.256 66 V C 1.719 177.607 176.094 -0.343 0.000 1.080 66 V CA 1.688 63.824 62.300 -0.273 0.000 1.101 66 V CB -0.240 31.403 31.823 -0.299 0.000 0.698 66 V HN 0.254 nan 8.190 nan 0.000 0.477 67 K N -0.229 119.981 120.400 -0.316 0.000 2.155 67 K HA 0.021 4.339 4.320 -0.002 0.000 0.203 67 K C 2.197 178.673 176.600 -0.206 0.000 1.052 67 K CA 1.160 57.275 56.287 -0.286 0.000 0.948 67 K CB -0.264 32.139 32.500 -0.161 0.000 0.728 67 K HN 0.541 nan 8.250 nan 0.000 0.448 68 A N 0.793 123.535 122.820 -0.131 0.000 1.930 68 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 68 A C 1.603 179.095 177.584 -0.153 0.000 1.175 68 A CA 1.377 53.343 52.037 -0.117 0.000 0.627 68 A CB -0.599 18.351 19.000 -0.083 0.000 0.815 68 A HN 0.236 nan 8.150 nan 0.000 0.443 69 H N -0.647 118.260 119.070 -0.273 0.000 2.321 69 H HA -0.085 4.470 4.556 -0.002 0.000 0.300 69 H C 2.647 177.710 175.328 -0.440 0.000 1.087 69 H CA 1.700 57.587 56.048 -0.269 0.000 1.319 69 H CB -0.274 29.378 29.762 -0.182 0.000 1.379 69 H HN 0.500 nan 8.280 nan 0.000 0.501 70 S N -0.310 114.968 115.700 -0.703 0.000 2.368 70 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 70 S C 2.010 176.346 174.600 -0.439 0.000 1.030 70 S CA 1.166 58.705 58.200 -1.103 0.000 0.999 70 S CB -0.014 62.697 63.200 -0.816 0.000 0.844 70 S HN 0.349 nan 8.310 nan 0.000 0.459 71 Q N 0.552 120.184 119.800 -0.280 0.000 2.119 71 Q HA -0.038 4.300 4.340 -0.002 0.000 0.201 71 Q C 2.391 178.296 176.000 -0.159 0.000 0.972 71 Q CA 1.728 57.429 55.803 -0.169 0.000 0.847 71 Q CB -1.483 27.174 28.738 -0.135 0.000 0.903 71 Q HN 0.559 nan 8.270 nan 0.000 0.433 72 T N 0.810 115.235 114.554 -0.215 0.000 2.746 72 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 72 T C 1.566 176.135 174.700 -0.219 0.000 1.039 72 T CA 1.253 63.203 62.100 -0.250 0.000 1.142 72 T CB -0.202 68.436 68.868 -0.382 0.000 0.866 72 T HN 0.380 nan 8.240 nan 0.000 0.444 73 H N 0.767 119.780 119.070 -0.095 0.000 2.462 73 H HA 0.151 4.706 4.556 -0.002 0.000 0.292 73 H C 2.508 177.850 175.328 0.024 0.000 1.049 73 H CA 0.756 56.819 56.048 0.024 0.000 1.334 73 H CB 0.074 29.901 29.762 0.107 0.000 1.404 73 H HN 0.315 nan 8.280 nan 0.000 0.544 74 R N 0.198 120.736 120.500 0.063 0.000 2.075 74 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 74 R C 2.380 178.691 176.300 0.018 0.000 1.126 74 R CA 1.034 57.162 56.100 0.047 0.000 0.963 74 R CB -0.099 30.205 30.300 0.007 0.000 0.858 74 R HN 0.064 nan 8.270 nan 0.000 0.435 75 V N 1.423 121.323 119.914 -0.023 0.000 2.358 75 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 75 V C 1.566 177.623 176.094 -0.062 0.000 1.047 75 V CA 1.800 64.071 62.300 -0.049 0.000 1.035 75 V CB -0.442 31.338 31.823 -0.072 0.000 0.658 75 V HN 0.212 nan 8.190 nan 0.000 0.452 76 D N 0.358 120.733 120.400 -0.041 0.000 2.133 76 D HA -0.170 4.468 4.640 -0.002 0.000 0.195 76 D C 2.144 178.398 176.300 -0.077 0.000 0.997 76 D CA 1.277 55.247 54.000 -0.051 0.000 0.840 76 D CB -0.340 40.509 40.800 0.082 0.000 0.947 76 D HN 0.326 nan 8.370 nan 0.000 0.452 77 L N 0.402 121.637 121.223 0.021 0.000 2.042 77 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 77 L C 2.520 179.371 176.870 -0.032 0.000 1.076 77 L CA 1.523 56.389 54.840 0.044 0.000 0.749 77 L CB -0.630 41.503 42.059 0.124 0.000 0.893 77 L HN 0.116 nan 8.230 nan 0.000 0.432 78 G N -1.120 107.648 108.800 -0.053 0.000 2.404 78 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 78 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 78 G C 1.539 176.331 174.900 -0.179 0.000 1.174 78 G CA 1.120 46.172 45.100 -0.081 0.000 0.780 78 G HN 0.290 nan 8.290 nan 0.000 0.537 79 T N 1.652 116.047 114.554 -0.265 0.000 2.652 79 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 79 T C 2.429 176.695 174.700 -0.723 0.000 1.039 79 T CA 1.183 62.983 62.100 -0.501 0.000 1.153 79 T CB -0.305 68.242 68.868 -0.536 0.000 0.863 79 T HN 0.132 nan 8.240 nan 0.000 0.428 80 L N 0.447 121.325 121.223 -0.575 0.000 2.083 80 L HA -0.063 4.275 4.340 -0.002 0.000 0.209 80 L C 2.852 179.609 176.870 -0.187 0.000 1.083 80 L CA 1.261 55.788 54.840 -0.523 0.000 0.752 80 L CB -0.480 41.041 42.059 -0.897 0.000 0.899 80 L HN 0.174 nan 8.230 nan 0.000 0.433 81 R N 0.229 120.642 120.500 -0.145 0.000 2.105 81 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 81 R C 2.192 178.485 176.300 -0.012 0.000 1.135 81 R CA 1.534 57.612 56.100 -0.037 0.000 0.967 81 R CB -0.447 29.834 30.300 -0.033 0.000 0.861 81 R HN 0.378 nan 8.270 nan 0.000 0.442 82 G N -0.202 108.534 108.800 -0.106 0.000 2.434 82 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.214 82 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.214 82 G C 0.892 175.798 174.900 0.010 0.000 1.202 82 G CA 0.604 45.660 45.100 -0.074 0.000 0.788 82 G HN 0.286 nan 8.290 nan 0.000 0.539 83 Y N 0.147 120.359 120.300 -0.148 0.000 2.181 83 Y HA -0.143 4.406 4.550 -0.002 0.000 0.284 83 Y C 2.200 177.900 175.900 -0.335 0.000 1.179 83 Y CA 0.518 58.442 58.100 -0.294 0.000 1.179 83 Y CB -0.901 37.275 38.460 -0.473 0.000 0.973 83 Y HN 0.373 nan 8.280 nan 0.000 0.519 84 Y N -0.598 119.788 120.300 0.145 0.000 2.468 84 Y HA 0.132 4.681 4.550 -0.002 0.000 0.268 84 Y C 0.919 176.862 175.900 0.072 0.000 1.177 84 Y CA -0.182 57.987 58.100 0.115 0.000 1.265 84 Y CB -0.232 38.317 38.460 0.149 0.000 1.103 84 Y HN 0.035 nan 8.280 nan 0.000 0.522 85 N N 1.966 120.753 118.700 0.146 0.000 2.705 85 N HA -0.246 4.492 4.740 -0.002 0.000 0.255 85 N C -0.888 174.686 175.510 0.107 0.000 1.008 85 N CA 0.612 53.721 53.050 0.099 0.000 0.742 85 N CB -0.834 37.702 38.487 0.081 0.000 0.906 85 N HN 0.507 nan 8.380 nan 0.000 0.541 86 Q N -0.338 119.524 119.800 0.102 0.000 2.205 86 Q HA 0.429 4.768 4.340 -0.002 0.000 0.249 86 Q C 0.126 176.179 176.000 0.089 0.000 0.948 86 Q CA -0.682 55.178 55.803 0.094 0.000 0.895 86 Q CB 1.371 30.126 28.738 0.028 0.000 1.249 86 Q HN 0.371 nan 8.270 nan 0.000 0.458 87 S N 0.460 116.229 115.700 0.114 0.000 2.572 87 S HA -0.022 4.446 4.470 -0.002 0.000 0.279 87 S C 0.596 175.266 174.600 0.117 0.000 1.341 87 S CA -0.106 58.154 58.200 0.099 0.000 1.043 87 S CB 0.525 63.779 63.200 0.090 0.000 0.887 87 S HN 0.620 nan 8.310 nan 0.000 0.516 88 E N 2.651 122.901 120.200 0.084 0.000 2.418 88 E HA -0.043 4.305 4.350 -0.002 0.000 0.197 88 E C 1.812 178.464 176.600 0.087 0.000 1.026 88 E CA 0.780 57.229 56.400 0.082 0.000 0.862 88 E CB -0.118 29.614 29.700 0.054 0.000 0.799 88 E HN 0.727 nan 8.360 nan 0.000 0.518 89 A N 1.316 124.184 122.820 0.080 0.000 2.072 89 A HA 0.132 4.450 4.320 -0.002 0.000 0.216 89 A C 1.399 179.011 177.584 0.047 0.000 1.156 89 A CA 0.693 52.763 52.037 0.056 0.000 0.701 89 A CB -0.036 18.989 19.000 0.041 0.000 0.816 89 A HN 0.213 nan 8.150 nan 0.000 0.458 90 G N -0.660 108.185 108.800 0.074 0.000 2.451 90 G HA2 0.426 4.384 3.960 -0.002 0.000 0.303 90 G HA3 0.426 4.384 3.960 -0.002 0.000 0.303 90 G C -0.169 174.678 174.900 -0.088 0.000 1.166 90 G CA 0.214 45.296 45.100 -0.029 0.000 0.884 90 G HN 0.210 nan 8.290 nan 0.000 0.514 91 S N -0.032 115.533 115.700 -0.224 0.000 2.537 91 S HA 0.548 5.017 4.470 -0.002 0.000 0.275 91 S C -0.493 173.844 174.600 -0.438 0.000 1.272 91 S CA -0.553 57.540 58.200 -0.178 0.000 1.050 91 S CB 0.258 63.395 63.200 -0.105 0.000 0.961 91 S HN 0.614 nan 8.310 nan 0.000 0.496 92 H N 0.864 119.943 119.070 0.016 0.000 2.894 92 H HA 0.539 5.093 4.556 -0.002 0.000 0.368 92 H C -0.687 174.653 175.328 0.019 0.000 1.181 92 H CA -0.646 55.385 56.048 -0.027 0.000 1.146 92 H CB 2.017 31.792 29.762 0.022 0.000 1.839 92 H HN 0.495 nan 8.280 nan 0.000 0.557 93 T N 1.712 116.315 114.554 0.082 0.000 2.809 93 T HA 0.392 4.741 4.350 -0.002 0.000 0.284 93 T C -0.714 174.085 174.700 0.166 0.000 0.992 93 T CA -0.682 61.468 62.100 0.083 0.000 0.957 93 T CB 0.981 69.850 68.868 0.002 0.000 0.942 93 T HN 0.189 nan 8.240 nan 0.000 0.439 94 V N 4.285 124.318 119.914 0.199 0.000 2.427 94 V HA 0.434 4.552 4.120 -0.002 0.000 0.286 94 V C -0.157 175.929 176.094 -0.012 0.000 1.034 94 V CA -0.628 61.764 62.300 0.152 0.000 0.893 94 V CB 1.548 33.500 31.823 0.214 0.000 0.982 94 V HN 0.822 nan 8.190 nan 0.000 0.452 95 Q N 3.822 123.561 119.800 -0.101 0.000 2.365 95 Q HA 0.700 5.038 4.340 -0.002 0.000 0.269 95 Q C -0.733 175.154 176.000 -0.189 0.000 1.061 95 Q CA -0.745 55.004 55.803 -0.089 0.000 0.816 95 Q CB 3.092 31.834 28.738 0.007 0.000 1.325 95 Q HN 0.626 nan 8.270 nan 0.000 0.446 96 R N 2.216 122.701 120.500 -0.024 0.000 2.574 96 R HA 0.574 4.912 4.340 -0.002 0.000 0.288 96 R C -1.660 174.739 176.300 0.164 0.000 1.004 96 R CA -0.512 55.646 56.100 0.097 0.000 0.895 96 R CB 1.534 32.014 30.300 0.299 0.000 1.191 96 R HN 0.556 nan 8.270 nan 0.000 0.444 97 M N 5.451 125.096 119.600 0.074 0.000 2.326 97 M HA 0.344 4.823 4.480 -0.002 0.000 0.292 97 M C -2.031 174.349 176.300 0.133 0.000 1.081 97 M CA -0.669 54.564 55.300 -0.112 0.000 0.919 97 M CB 1.789 34.194 32.600 -0.324 0.000 1.634 97 M HN 0.722 nan 8.290 nan 0.000 0.451 98 Y N 1.698 122.148 120.300 0.249 0.000 2.615 98 Y HA 0.963 5.512 4.550 -0.002 0.000 0.341 98 Y C -0.462 175.656 175.900 0.364 0.000 1.089 98 Y CA -0.633 57.692 58.100 0.374 0.000 1.049 98 Y CB 1.234 39.983 38.460 0.481 0.000 1.296 98 Y HN 0.901 nan 8.280 nan 0.000 0.470 99 G N -0.709 108.213 108.800 0.203 0.000 2.317 99 G HA2 0.485 4.444 3.960 -0.002 0.000 0.293 99 G HA3 0.485 4.444 3.960 -0.002 0.000 0.293 99 G C -1.758 172.533 174.900 -1.014 0.000 1.287 99 G CA -0.442 44.640 45.100 -0.031 0.000 0.850 99 G HN 1.636 nan 8.290 nan 0.000 0.515 100 c N -0.799 117.648 118.600 -0.256 0.000 2.888 100 c HA 0.870 5.439 4.570 -0.002 0.000 0.308 100 c C -1.408 172.790 174.090 0.181 0.000 1.213 100 c CA -1.258 55.007 56.329 -0.107 0.000 1.461 100 c CB 1.667 44.246 42.510 0.114 0.000 1.934 100 c HN 0.697 nan 8.230 nan 0.000 0.474 101 D N 1.495 121.954 120.400 0.099 0.000 2.256 101 D HA 0.642 5.281 4.640 -0.002 0.000 0.246 101 D C -0.002 176.264 176.300 -0.057 0.000 1.042 101 D CA -0.038 54.004 54.000 0.071 0.000 0.841 101 D CB 2.151 42.993 40.800 0.070 0.000 1.223 101 D HN 0.915 nan 8.370 nan 0.000 0.470 102 V N -1.061 118.868 119.914 0.025 0.000 2.960 102 V HA 0.978 5.097 4.120 -0.002 0.000 0.315 102 V C 0.505 176.653 176.094 0.089 0.000 1.087 102 V CA -0.700 61.634 62.300 0.056 0.000 0.982 102 V CB 1.609 33.496 31.823 0.106 0.000 1.039 102 V HN 0.485 nan 8.190 nan 0.000 0.437 103 G N 0.861 109.736 108.800 0.124 0.000 2.531 103 G HA2 0.421 4.380 3.960 -0.002 0.000 0.281 103 G HA3 0.421 4.380 3.960 -0.002 0.000 0.281 103 G C 0.767 175.805 174.900 0.229 0.000 1.382 103 G CA 0.092 45.263 45.100 0.119 0.000 1.045 103 G HN 0.981 nan 8.290 nan 0.000 0.533 104 S N 0.451 116.246 115.700 0.158 0.000 2.420 104 S HA -0.151 4.317 4.470 -0.002 0.000 0.237 104 S C 1.694 176.405 174.600 0.185 0.000 1.023 104 S CA 1.791 60.098 58.200 0.180 0.000 0.991 104 S CB -0.202 63.042 63.200 0.074 0.000 0.792 104 S HN 0.770 nan 8.310 nan 0.000 0.488 105 D N -1.442 119.049 120.400 0.150 0.000 2.328 105 D HA -0.048 4.590 4.640 -0.002 0.000 0.221 105 D C -0.206 176.219 176.300 0.207 0.000 1.072 105 D CA -0.183 53.853 54.000 0.059 0.000 0.850 105 D CB -0.503 40.320 40.800 0.039 0.000 0.922 105 D HN 0.379 nan 8.370 nan 0.000 0.516 106 W N 0.761 122.098 121.300 0.062 0.000 3.520 106 W HA -0.229 4.429 4.660 -0.003 0.000 0.305 106 W C -0.201 176.356 176.519 0.062 0.000 1.150 106 W CA -0.623 56.761 57.345 0.065 0.000 0.656 106 W CB -2.637 26.839 29.460 0.027 0.000 2.198 106 W HN 0.098 nan 8.180 nan 0.000 1.417 107 R N 0.612 121.267 120.500 0.259 0.000 2.265 107 R HA 0.296 4.635 4.340 -0.002 0.000 0.319 107 R C 0.423 176.846 176.300 0.204 0.000 1.006 107 R CA -1.182 55.038 56.100 0.201 0.000 0.880 107 R CB 0.256 30.643 30.300 0.145 0.000 1.077 107 R HN -0.183 nan 8.270 nan 0.000 0.454 108 F N 3.493 123.483 119.950 0.068 0.000 2.338 108 F HA -0.267 4.258 4.527 -0.002 0.000 0.423 108 F C 0.611 176.448 175.800 0.062 0.000 0.916 108 F CA 0.758 58.789 58.000 0.052 0.000 1.136 108 F CB 0.478 39.494 39.000 0.027 0.000 0.872 108 F HN 0.494 nan 8.300 nan 0.000 0.538 109 L N 5.781 126.704 121.223 -0.501 0.000 2.526 109 L HA 0.347 4.686 4.340 -0.002 0.000 0.210 109 L C 0.220 176.804 176.870 -0.478 0.000 1.048 109 L CA 1.117 55.763 54.840 -0.324 0.000 0.852 109 L CB -0.202 41.762 42.059 -0.159 0.000 1.128 109 L HN 0.768 nan 8.230 nan 0.000 0.482 110 R N -1.794 118.189 120.500 -0.861 0.000 3.197 110 R HA 0.469 4.808 4.340 -0.002 0.000 0.261 110 R C -0.933 175.158 176.300 -0.348 0.000 1.015 110 R CA -0.232 55.563 56.100 -0.509 0.000 0.949 110 R CB -0.307 29.927 30.300 -0.110 0.000 1.256 110 R HN -0.000 nan 8.270 nan 0.000 0.514 111 G N 1.091 109.900 108.800 0.015 0.000 2.552 111 G HA2 0.781 4.740 3.960 -0.002 0.000 0.318 111 G HA3 0.781 4.740 3.960 -0.002 0.000 0.318 111 G C -1.430 173.585 174.900 0.193 0.000 1.240 111 G CA -0.767 44.374 45.100 0.069 0.000 1.002 111 G HN 0.724 nan 8.290 nan 0.000 0.493 112 Y N -2.433 118.018 120.300 0.251 0.000 2.521 112 Y HA 0.592 5.141 4.550 -0.003 0.000 0.326 112 Y C -1.147 174.993 175.900 0.401 0.000 1.176 112 Y CA -1.342 56.908 58.100 0.250 0.000 1.079 112 Y CB 1.305 39.870 38.460 0.175 0.000 1.341 112 Y HN 0.721 nan 8.280 nan 0.000 0.456 113 H N 3.766 123.095 119.070 0.431 0.000 2.750 113 H HA 0.279 4.834 4.556 -0.002 0.000 0.261 113 H C -1.466 174.191 175.328 0.550 0.000 1.387 113 H CA -0.384 55.965 56.048 0.502 0.000 1.557 113 H CB 0.925 30.943 29.762 0.427 0.000 1.756 113 H HN 0.924 nan 8.280 nan 0.000 0.580 114 Q N 2.535 122.520 119.800 0.308 0.000 2.212 114 Q HA 0.244 4.582 4.340 -0.002 0.000 0.238 114 Q C -0.965 175.242 176.000 0.345 0.000 0.955 114 Q CA -0.672 55.332 55.803 0.335 0.000 0.906 114 Q CB 2.355 31.242 28.738 0.250 0.000 1.215 114 Q HN 0.589 nan 8.270 nan 0.000 0.478 115 Y N -0.887 119.588 120.300 0.293 0.000 2.441 115 Y HA 0.515 5.064 4.550 -0.002 0.000 0.334 115 Y C -1.524 174.577 175.900 0.334 0.000 1.061 115 Y CA -0.581 57.717 58.100 0.330 0.000 1.032 115 Y CB 1.853 40.579 38.460 0.444 0.000 1.266 115 Y HN 0.738 nan 8.280 nan 0.000 0.441 116 A N 4.318 127.283 122.820 0.241 0.000 2.374 116 A HA 0.704 5.023 4.320 -0.002 0.000 0.317 116 A C -2.541 175.223 177.584 0.299 0.000 1.094 116 A CA -0.578 51.634 52.037 0.292 0.000 0.765 116 A CB 1.181 20.282 19.000 0.167 0.000 1.268 116 A HN 0.648 nan 8.150 nan 0.000 0.438 117 Y N 1.194 121.600 120.300 0.176 0.000 2.361 117 Y HA 0.421 4.969 4.550 -0.002 0.000 0.337 117 Y C -0.287 175.640 175.900 0.045 0.000 0.965 117 Y CA -1.085 57.060 58.100 0.075 0.000 1.091 117 Y CB 1.194 39.654 38.460 0.000 0.000 1.182 117 Y HN 0.892 nan 8.280 nan 0.000 0.450 118 D N 4.538 124.714 120.400 -0.373 0.000 2.708 118 D HA -0.183 4.455 4.640 -0.002 0.000 0.236 118 D C 1.172 177.396 176.300 -0.126 0.000 1.146 118 D CA 1.982 55.787 54.000 -0.325 0.000 0.662 118 D CB -1.107 39.389 40.800 -0.507 0.000 1.059 118 D HN 1.265 nan 8.370 nan 0.000 0.428 119 G N -0.769 108.008 108.800 -0.038 0.000 2.162 119 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.260 119 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.260 119 G C 0.318 175.239 174.900 0.035 0.000 0.976 119 G CA 0.810 45.912 45.100 0.002 0.000 0.655 119 G HN 0.488 nan 8.290 nan 0.000 0.533 120 K N 0.334 120.773 120.400 0.066 0.000 2.259 120 K HA 0.375 4.693 4.320 -0.002 0.000 0.249 120 K C -0.794 175.920 176.600 0.189 0.000 0.942 120 K CA -1.061 55.290 56.287 0.106 0.000 0.816 120 K CB 1.108 33.665 32.500 0.095 0.000 1.155 120 K HN 0.032 nan 8.250 nan 0.000 0.428 121 D N 1.710 122.216 120.400 0.177 0.000 2.533 121 D HA -0.106 4.533 4.640 -0.002 0.000 0.236 121 D C 0.151 176.634 176.300 0.305 0.000 1.137 121 D CA 0.784 54.916 54.000 0.220 0.000 0.867 121 D CB 0.363 41.257 40.800 0.157 0.000 1.170 121 D HN 0.464 nan 8.370 nan 0.000 0.474 122 Y N 3.127 123.575 120.300 0.246 0.000 2.583 122 Y HA 0.383 4.932 4.550 -0.002 0.000 0.270 122 Y C 0.216 176.205 175.900 0.149 0.000 1.113 122 Y CA 0.120 58.367 58.100 0.246 0.000 1.307 122 Y CB 0.592 39.280 38.460 0.381 0.000 1.369 122 Y HN 0.422 nan 8.280 nan 0.000 0.506 123 I N 0.691 121.382 120.570 0.203 0.000 2.827 123 I HA 0.668 4.837 4.170 -0.002 0.000 0.298 123 I C -1.815 174.531 176.117 0.381 0.000 1.235 123 I CA -1.055 60.289 61.300 0.073 0.000 1.021 123 I CB 2.093 39.922 38.000 -0.285 0.000 1.259 123 I HN 0.164 nan 8.210 nan 0.000 0.427 124 A N 6.142 129.227 122.820 0.442 0.000 2.455 124 A HA 0.639 4.957 4.320 -0.002 0.000 0.300 124 A C -1.739 176.170 177.584 0.540 0.000 1.040 124 A CA -0.520 51.825 52.037 0.512 0.000 0.697 124 A CB 1.649 20.837 19.000 0.313 0.000 1.265 124 A HN 0.651 nan 8.150 nan 0.000 0.407 125 L N 2.019 123.488 121.223 0.410 0.000 2.360 125 L HA 0.346 4.684 4.340 -0.002 0.000 0.276 125 L C 0.428 177.277 176.870 -0.035 0.000 1.121 125 L CA 0.338 55.077 54.840 -0.168 0.000 0.845 125 L CB 0.199 42.101 42.059 -0.262 0.000 1.143 125 L HN 0.692 nan 8.230 nan 0.000 0.452 126 K N 3.298 123.628 120.400 -0.117 0.000 2.180 126 K HA 0.006 4.325 4.320 -0.002 0.000 0.251 126 K C 0.730 177.324 176.600 -0.009 0.000 1.014 126 K CA 0.019 56.290 56.287 -0.026 0.000 0.913 126 K CB 0.592 33.072 32.500 -0.034 0.000 1.008 126 K HN 0.689 nan 8.250 nan 0.000 0.490 127 E N 1.228 121.446 120.200 0.030 0.000 2.333 127 E HA -0.193 4.155 4.350 -0.002 0.000 0.198 127 E C 0.817 177.441 176.600 0.041 0.000 1.007 127 E CA 1.405 57.836 56.400 0.052 0.000 0.845 127 E CB 0.097 29.829 29.700 0.052 0.000 0.766 127 E HN 0.568 nan 8.360 nan 0.000 0.507 128 D N 0.268 120.674 120.400 0.009 0.000 2.371 128 D HA -0.180 4.458 4.640 -0.002 0.000 0.221 128 D C 1.005 177.299 176.300 -0.010 0.000 0.986 128 D CA 0.354 54.358 54.000 0.005 0.000 0.899 128 D CB -0.323 40.472 40.800 -0.009 0.000 0.902 128 D HN 0.365 nan 8.370 nan 0.000 0.530 129 L N -1.536 119.664 121.223 -0.038 0.000 4.001 129 L HA -0.306 4.033 4.340 -0.002 0.000 0.413 129 L C 1.072 177.861 176.870 -0.135 0.000 1.185 129 L CA 0.550 55.347 54.840 -0.073 0.000 0.963 129 L CB -1.428 40.642 42.059 0.018 0.000 1.976 129 L HN 0.211 nan 8.230 nan 0.000 0.939 130 R N -1.494 118.904 120.500 -0.171 0.000 2.646 130 R HA 0.167 4.505 4.340 -0.002 0.000 0.226 130 R C 0.737 176.916 176.300 -0.203 0.000 0.928 130 R CA 0.750 56.765 56.100 -0.141 0.000 1.010 130 R CB 0.893 31.162 30.300 -0.052 0.000 1.516 130 R HN 0.431 nan 8.270 nan 0.000 0.621 131 S N -0.948 114.597 115.700 -0.257 0.000 2.715 131 S HA 0.602 5.070 4.470 -0.002 0.000 0.307 131 S C -1.123 173.248 174.600 -0.381 0.000 1.119 131 S CA -0.827 57.247 58.200 -0.209 0.000 0.937 131 S CB 1.427 64.599 63.200 -0.046 0.000 1.150 131 S HN 0.177 nan 8.310 nan 0.000 0.521 132 W N -0.171 121.153 121.300 0.041 0.000 2.761 132 W HA 0.565 5.224 4.660 -0.003 0.000 0.340 132 W C -0.668 175.847 176.519 -0.007 0.000 1.072 132 W CA -0.588 56.781 57.345 0.040 0.000 1.215 132 W CB 2.205 31.674 29.460 0.016 0.000 1.420 132 W HN 0.538 nan 8.180 nan 0.000 0.519 133 T N 2.634 117.348 114.554 0.267 0.000 2.788 133 T HA 0.591 4.940 4.350 -0.002 0.000 0.296 133 T C -0.213 174.523 174.700 0.059 0.000 1.009 133 T CA -0.416 61.760 62.100 0.126 0.000 0.949 133 T CB 0.540 69.473 68.868 0.109 0.000 0.946 133 T HN 0.470 nan 8.240 nan 0.000 0.453 134 A N 2.322 125.114 122.820 -0.047 0.000 2.301 134 A HA 0.740 5.059 4.320 -0.002 0.000 0.298 134 A C 1.352 178.859 177.584 -0.128 0.000 1.185 134 A CA -0.537 51.391 52.037 -0.182 0.000 0.830 134 A CB 0.463 19.295 19.000 -0.281 0.000 1.112 134 A HN 0.934 nan 8.150 nan 0.000 0.508 135 A N 2.222 124.958 122.820 -0.141 0.000 1.970 135 A HA 0.281 4.600 4.320 -0.002 0.000 0.216 135 A C 0.776 178.347 177.584 -0.021 0.000 1.170 135 A CA 1.792 53.808 52.037 -0.035 0.000 0.645 135 A CB -0.310 18.712 19.000 0.037 0.000 0.816 135 A HN 0.923 nan 8.150 nan 0.000 0.447 136 D N -4.503 115.857 120.400 -0.066 0.000 2.895 136 D HA 0.323 4.961 4.640 -0.002 0.000 0.320 136 D C 0.458 176.702 176.300 -0.092 0.000 1.249 136 D CA -0.499 53.490 54.000 -0.018 0.000 0.997 136 D CB -0.158 40.703 40.800 0.103 0.000 1.430 136 D HN -0.150 nan 8.370 nan 0.000 0.558 137 M N 0.335 119.897 119.600 -0.064 0.000 2.175 137 M HA 0.195 4.674 4.480 -0.002 0.000 0.264 137 M C 1.770 177.936 176.300 -0.223 0.000 1.063 137 M CA 2.247 57.476 55.300 -0.118 0.000 1.119 137 M CB -0.902 31.650 32.600 -0.080 0.000 1.377 137 M HN 0.580 nan 8.290 nan 0.000 0.415 138 A N -0.355 122.314 122.820 -0.253 0.000 1.858 138 A HA 0.034 4.352 4.320 -0.002 0.000 0.216 138 A C 2.346 179.654 177.584 -0.460 0.000 1.190 138 A CA 2.010 53.786 52.037 -0.435 0.000 0.617 138 A CB -1.500 17.185 19.000 -0.524 0.000 0.827 138 A HN 0.590 nan 8.150 nan 0.000 0.443 139 A N -1.312 121.203 122.820 -0.507 0.000 2.024 139 A HA -0.213 4.105 4.320 -0.002 0.000 0.220 139 A C 2.071 179.263 177.584 -0.653 0.000 1.164 139 A CA 2.126 53.583 52.037 -0.968 0.000 0.643 139 A CB -0.475 17.832 19.000 -1.155 0.000 0.806 139 A HN 0.529 nan 8.150 nan 0.000 0.451 140 Q N -0.513 119.008 119.800 -0.465 0.000 2.124 140 Q HA -0.105 4.233 4.340 -0.002 0.000 0.202 140 Q C 2.100 177.827 176.000 -0.454 0.000 0.977 140 Q CA 2.313 57.857 55.803 -0.431 0.000 0.850 140 Q CB -0.727 27.863 28.738 -0.248 0.000 0.901 140 Q HN 0.631 nan 8.270 nan 0.000 0.429 141 T N -0.614 113.721 114.554 -0.365 0.000 2.746 141 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 141 T C 1.693 176.186 174.700 -0.344 0.000 1.039 141 T CA 1.706 63.638 62.100 -0.281 0.000 1.142 141 T CB -0.491 68.053 68.868 -0.541 0.000 0.866 141 T HN 0.358 nan 8.240 nan 0.000 0.444 142 T N 1.617 115.867 114.554 -0.507 0.000 2.746 142 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 142 T C 1.956 176.120 174.700 -0.893 0.000 1.039 142 T CA 1.263 62.955 62.100 -0.680 0.000 1.142 142 T CB -0.186 68.206 68.868 -0.795 0.000 0.866 142 T HN 0.424 nan 8.240 nan 0.000 0.444 143 K N 0.240 120.164 120.400 -0.795 0.000 2.063 143 K HA -0.209 4.109 4.320 -0.002 0.000 0.208 143 K C 2.033 178.364 176.600 -0.448 0.000 1.048 143 K CA 1.721 57.594 56.287 -0.690 0.000 0.928 143 K CB -0.182 31.983 32.500 -0.558 0.000 0.713 143 K HN 0.549 nan 8.250 nan 0.000 0.442 144 H N -0.160 118.760 119.070 -0.251 0.000 2.357 144 H HA -0.017 4.537 4.556 -0.002 0.000 0.301 144 H C 1.981 177.242 175.328 -0.113 0.000 1.082 144 H CA 1.628 57.589 56.048 -0.146 0.000 1.342 144 H CB 0.201 29.879 29.762 -0.140 0.000 1.389 144 H HN 0.174 nan 8.280 nan 0.000 0.511 145 K N -0.014 120.370 120.400 -0.027 0.000 2.002 145 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 145 K C 1.728 178.414 176.600 0.144 0.000 1.048 145 K CA 1.433 57.743 56.287 0.039 0.000 0.930 145 K CB -0.116 32.407 32.500 0.038 0.000 0.714 145 K HN 0.311 nan 8.250 nan 0.000 0.438 146 W N 1.837 122.984 121.300 -0.255 0.000 2.402 146 W HA -0.067 4.592 4.660 -0.002 0.000 0.286 146 W C 1.813 178.258 176.519 -0.124 0.000 1.221 146 W CA 0.534 57.710 57.345 -0.282 0.000 1.257 146 W CB -0.722 28.334 29.460 -0.673 0.000 1.120 146 W HN 0.235 nan 8.180 nan 0.000 0.551 147 E N -0.091 120.178 120.200 0.114 0.000 2.077 147 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 147 E C 2.327 178.872 176.600 -0.092 0.000 0.989 147 E CA 1.596 58.049 56.400 0.089 0.000 0.800 147 E CB -0.430 29.322 29.700 0.086 0.000 0.746 147 E HN 0.138 nan 8.360 nan 0.000 0.452 148 A N 0.981 123.764 122.820 -0.062 0.000 1.969 148 A HA 0.031 4.350 4.320 -0.002 0.000 0.218 148 A C 2.156 179.650 177.584 -0.149 0.000 1.169 148 A CA 1.362 53.328 52.037 -0.119 0.000 0.635 148 A CB -0.171 18.813 19.000 -0.028 0.000 0.810 148 A HN 0.250 nan 8.150 nan 0.000 0.445 149 A N -1.751 121.037 122.820 -0.053 0.000 2.307 149 A HA 0.276 4.595 4.320 -0.002 0.000 0.218 149 A C 0.510 178.154 177.584 0.100 0.000 1.228 149 A CA 0.191 52.245 52.037 0.028 0.000 0.857 149 A CB -0.616 18.390 19.000 0.010 0.000 0.897 149 A HN 0.584 nan 8.150 nan 0.000 0.495 150 H N -1.497 117.611 119.070 0.063 0.000 2.713 150 H HA -0.143 4.412 4.556 -0.002 0.000 0.311 150 H C 1.171 176.527 175.328 0.047 0.000 1.175 150 H CA 0.580 56.668 56.048 0.067 0.000 1.143 150 H CB -1.978 27.801 29.762 0.028 0.000 1.434 150 H HN 0.309 nan 8.280 nan 0.000 0.418 151 V N -0.031 119.960 119.914 0.128 0.000 2.407 151 V HA -0.265 3.853 4.120 -0.002 0.000 0.248 151 V C 2.637 178.800 176.094 0.115 0.000 1.055 151 V CA 2.082 64.390 62.300 0.013 0.000 1.049 151 V CB -0.557 31.135 31.823 -0.218 0.000 0.662 151 V HN 0.714 nan 8.190 nan 0.000 0.455 152 A N -0.446 122.543 122.820 0.282 0.000 1.972 152 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 152 A C 2.168 179.756 177.584 0.006 0.000 1.169 152 A CA 1.853 53.933 52.037 0.072 0.000 0.635 152 A CB -0.427 18.521 19.000 -0.087 0.000 0.810 152 A HN 0.621 nan 8.150 nan 0.000 0.446 153 E N -0.523 119.710 120.200 0.054 0.000 2.077 153 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 153 E C 2.287 178.881 176.600 -0.010 0.000 0.989 153 E CA 1.525 57.940 56.400 0.025 0.000 0.800 153 E CB -0.158 29.576 29.700 0.056 0.000 0.746 153 E HN 0.752 nan 8.360 nan 0.000 0.452 154 Q N 0.177 119.967 119.800 -0.018 0.000 2.123 154 Q HA -0.065 4.273 4.340 -0.002 0.000 0.199 154 Q C 2.280 178.250 176.000 -0.050 0.000 0.966 154 Q CA 0.723 56.498 55.803 -0.046 0.000 0.845 154 Q CB 0.080 28.771 28.738 -0.078 0.000 0.907 154 Q HN 0.282 nan 8.270 nan 0.000 0.439 155 L N 0.189 121.366 121.223 -0.076 0.000 2.017 155 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 155 L C 2.652 179.528 176.870 0.010 0.000 1.073 155 L CA 1.199 55.997 54.840 -0.069 0.000 0.745 155 L CB -0.408 41.567 42.059 -0.141 0.000 0.894 155 L HN 0.213 nan 8.230 nan 0.000 0.432 156 R N 0.257 120.741 120.500 -0.026 0.000 2.083 156 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 156 R C 2.320 178.572 176.300 -0.080 0.000 1.137 156 R CA 1.618 57.691 56.100 -0.044 0.000 0.951 156 R CB -0.255 30.013 30.300 -0.053 0.000 0.851 156 R HN 0.356 nan 8.270 nan 0.000 0.434 157 A N 0.019 122.808 122.820 -0.051 0.000 1.908 157 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 157 A C 2.005 179.572 177.584 -0.029 0.000 1.181 157 A CA 1.477 53.481 52.037 -0.056 0.000 0.627 157 A CB -0.860 18.123 19.000 -0.027 0.000 0.818 157 A HN 0.645 nan 8.150 nan 0.000 0.445 158 Y N 0.493 120.742 120.300 -0.084 0.000 2.133 158 Y HA -0.131 4.418 4.550 -0.002 0.000 0.287 158 Y C 1.924 177.816 175.900 -0.013 0.000 1.134 158 Y CA 1.867 59.939 58.100 -0.047 0.000 1.133 158 Y CB -0.387 38.025 38.460 -0.081 0.000 0.987 158 Y HN 0.196 nan 8.280 nan 0.000 0.502 159 L N 0.028 121.183 121.223 -0.114 0.000 2.083 159 L HA -0.194 4.144 4.340 -0.002 0.000 0.209 159 L C 2.329 179.082 176.870 -0.195 0.000 1.083 159 L CA 1.867 56.648 54.840 -0.098 0.000 0.752 159 L CB -0.488 41.651 42.059 0.134 0.000 0.899 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 E N -0.547 119.323 120.200 -0.549 0.000 2.122 160 E HA -0.054 4.295 4.350 -0.002 0.000 0.190 160 E C 1.983 178.299 176.600 -0.473 0.000 0.977 160 E CA 0.762 56.522 56.400 -1.067 0.000 0.820 160 E CB -0.000 29.150 29.700 -0.917 0.000 0.770 160 E HN 0.514 nan 8.360 nan 0.000 0.462 161 G N 0.227 108.859 108.800 -0.281 0.000 2.680 161 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.224 161 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.224 161 G C 1.509 176.364 174.900 -0.076 0.000 1.454 161 G CA 0.590 45.605 45.100 -0.141 0.000 0.900 161 G HN 0.078 nan 8.290 nan 0.000 0.570 162 T N 0.410 114.931 114.554 -0.056 0.000 2.699 162 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 162 T C 2.308 177.026 174.700 0.031 0.000 1.036 162 T CA 1.536 63.687 62.100 0.084 0.000 1.147 162 T CB -0.640 68.320 68.868 0.153 0.000 0.862 162 T HN 0.342 nan 8.240 nan 0.000 0.446 163 c N 1.742 120.139 118.600 -0.339 0.000 2.432 163 c HA -0.057 4.512 4.570 -0.002 0.000 0.277 163 c C 2.947 177.067 174.090 0.051 0.000 1.249 163 c CA 1.131 57.348 56.329 -0.186 0.000 1.725 163 c CB -1.296 41.005 42.510 -0.349 0.000 2.028 163 c HN 0.541 nan 8.230 nan 0.000 0.477 164 V N -0.351 119.592 119.914 0.048 0.000 2.379 164 V HA -0.107 4.011 4.120 -0.002 0.000 0.245 164 V C 2.195 178.290 176.094 0.002 0.000 1.044 164 V CA 2.294 64.643 62.300 0.083 0.000 1.036 164 V CB -1.204 30.727 31.823 0.180 0.000 0.664 164 V HN 0.609 nan 8.190 nan 0.000 0.453 165 E N -0.143 120.047 120.200 -0.018 0.000 2.070 165 E HA -0.238 4.110 4.350 -0.002 0.000 0.197 165 E C 1.843 178.258 176.600 -0.308 0.000 1.004 165 E CA 2.320 58.638 56.400 -0.138 0.000 0.805 165 E CB -0.307 29.323 29.700 -0.117 0.000 0.744 165 E HN 0.806 nan 8.360 nan 0.000 0.451 166 W N 0.394 121.578 121.300 -0.193 0.000 2.523 166 W HA 0.014 4.672 4.660 -0.003 0.000 0.278 166 W C 2.085 178.202 176.519 -0.670 0.000 1.236 166 W CA -0.114 56.966 57.345 -0.441 0.000 1.306 166 W CB -0.374 28.898 29.460 -0.312 0.000 1.101 166 W HN 0.101 nan 8.180 nan 0.000 0.577 167 L N 1.338 122.495 121.223 -0.110 0.000 2.013 167 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 167 L C 2.323 178.993 176.870 -0.332 0.000 1.073 167 L CA 1.992 56.766 54.840 -0.110 0.000 0.753 167 L CB -0.845 41.195 42.059 -0.032 0.000 0.890 167 L HN -0.055 nan 8.230 nan 0.000 0.432 168 R N -0.995 119.302 120.500 -0.339 0.000 2.083 168 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 168 R C 2.410 178.517 176.300 -0.321 0.000 1.137 168 R CA 1.471 57.344 56.100 -0.379 0.000 0.951 168 R CB -0.432 29.811 30.300 -0.095 0.000 0.851 168 R HN 0.270 nan 8.270 nan 0.000 0.434 169 R N 0.545 120.818 120.500 -0.378 0.000 2.094 169 R HA -0.200 4.138 4.340 -0.002 0.000 0.239 169 R C 1.965 178.147 176.300 -0.196 0.000 1.137 169 R CA 1.884 57.765 56.100 -0.365 0.000 0.943 169 R CB -0.931 28.983 30.300 -0.643 0.000 0.850 169 R HN 0.235 nan 8.270 nan 0.000 0.433 170 Y N 0.537 120.742 120.300 -0.159 0.000 2.145 170 Y HA -0.112 4.436 4.550 -0.002 0.000 0.286 170 Y C 2.246 177.804 175.900 -0.571 0.000 1.145 170 Y CA 1.042 58.973 58.100 -0.282 0.000 1.148 170 Y CB -0.880 37.400 38.460 -0.300 0.000 0.981 170 Y HN 0.022 nan 8.280 nan 0.000 0.507 171 L N -0.184 120.784 121.223 -0.426 0.000 2.079 171 L HA -0.244 4.094 4.340 -0.002 0.000 0.210 171 L C 2.253 178.946 176.870 -0.295 0.000 1.081 171 L CA 1.622 56.134 54.840 -0.547 0.000 0.752 171 L CB -0.502 40.979 42.059 -0.963 0.000 0.896 171 L HN 0.285 nan 8.230 nan 0.000 0.433 172 E N -0.258 119.848 120.200 -0.157 0.000 2.046 172 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 172 E C 1.924 178.496 176.600 -0.047 0.000 0.982 172 E CA 1.005 57.399 56.400 -0.010 0.000 0.800 172 E CB -0.048 29.672 29.700 0.032 0.000 0.756 172 E HN 0.457 nan 8.360 nan 0.000 0.449 173 N N 0.175 118.846 118.700 -0.049 0.000 2.244 173 N HA -0.068 4.671 4.740 -0.002 0.000 0.183 173 N C 1.379 176.885 175.510 -0.007 0.000 1.016 173 N CA 1.206 54.274 53.050 0.029 0.000 0.866 173 N CB -0.124 38.454 38.487 0.152 0.000 0.980 173 N HN 0.143 nan 8.380 nan 0.000 0.430 174 G N 1.023 109.645 108.800 -0.297 0.000 3.707 174 G HA2 0.038 3.997 3.960 -0.002 0.000 0.286 174 G HA3 0.038 3.997 3.960 -0.002 0.000 0.286 174 G C 1.159 175.785 174.900 -0.457 0.000 1.112 174 G CA -0.289 44.452 45.100 -0.599 0.000 0.861 174 G HN 0.316 nan 8.290 nan 0.000 0.534 175 K N 0.710 120.976 120.400 -0.225 0.000 2.032 175 K HA -0.255 4.064 4.320 -0.002 0.000 0.218 175 K C 1.661 178.207 176.600 -0.089 0.000 1.054 175 K CA 1.845 58.058 56.287 -0.123 0.000 0.941 175 K CB -0.270 32.212 32.500 -0.030 0.000 0.720 175 K HN 0.201 nan 8.250 nan 0.000 0.449 176 E N 0.563 120.731 120.200 -0.053 0.000 2.114 176 E HA -0.172 4.177 4.350 -0.002 0.000 0.199 176 E C 2.138 178.713 176.600 -0.042 0.000 1.008 176 E CA 2.379 58.767 56.400 -0.021 0.000 0.810 176 E CB -0.448 29.257 29.700 0.008 0.000 0.739 176 E HN 0.496 nan 8.360 nan 0.000 0.456 177 T N 0.125 114.627 114.554 -0.086 0.000 2.814 177 T HA 0.056 4.405 4.350 -0.002 0.000 0.254 177 T C 1.877 176.478 174.700 -0.165 0.000 1.037 177 T CA 0.743 62.780 62.100 -0.105 0.000 1.143 177 T CB -0.147 68.717 68.868 -0.008 0.000 0.866 177 T HN 0.026 nan 8.240 nan 0.000 0.431 178 L N 0.471 121.553 121.223 -0.236 0.000 2.131 178 L HA 0.112 4.451 4.340 -0.002 0.000 0.206 178 L C 1.330 178.215 176.870 0.025 0.000 1.087 178 L CA 0.920 55.667 54.840 -0.155 0.000 0.767 178 L CB -0.310 41.508 42.059 -0.401 0.000 0.917 178 L HN 0.201 nan 8.230 nan 0.000 0.441 179 Q N 2.012 121.811 119.800 -0.002 0.000 3.091 179 Q HA 0.206 4.545 4.340 -0.002 0.000 0.301 179 Q C -0.483 175.599 176.000 0.137 0.000 1.337 179 Q CA -0.128 55.750 55.803 0.124 0.000 1.083 179 Q CB 0.281 29.087 28.738 0.114 0.000 1.477 179 Q HN 0.256 nan 8.270 nan 0.000 0.537 180 R N -0.580 120.031 120.500 0.185 0.000 2.566 180 R HA 0.331 4.670 4.340 -0.002 0.000 0.271 180 R C -1.468 175.000 176.300 0.280 0.000 1.071 180 R CA -0.546 55.658 56.100 0.173 0.000 0.915 180 R CB 1.275 31.630 30.300 0.092 0.000 1.228 180 R HN 0.144 nan 8.270 nan 0.000 0.449 181 T N 0.046 114.747 114.554 0.245 0.000 2.947 181 T HA 0.267 4.616 4.350 -0.002 0.000 0.337 181 T C -0.751 174.128 174.700 0.300 0.000 1.139 181 T CA -0.869 61.411 62.100 0.300 0.000 0.992 181 T CB 0.731 69.727 68.868 0.213 0.000 1.043 181 T HN 0.439 nan 8.240 nan 0.000 0.498 182 D N 3.360 123.981 120.400 0.369 0.000 2.435 182 D HA 0.413 5.052 4.640 -0.002 0.000 0.230 182 D C 0.821 177.270 176.300 0.248 0.000 1.215 182 D CA -0.116 54.051 54.000 0.277 0.000 0.947 182 D CB 0.386 41.344 40.800 0.263 0.000 1.048 182 D HN 0.840 nan 8.370 nan 0.000 0.512 183 A N 3.916 126.847 122.820 0.185 0.000 2.561 183 A HA 0.234 4.553 4.320 -0.002 0.000 0.234 183 A C -2.033 175.561 177.584 0.017 0.000 1.055 183 A CA -0.768 51.325 52.037 0.094 0.000 0.756 183 A CB -0.212 18.852 19.000 0.107 0.000 0.986 183 A HN 0.255 nan 8.150 nan 0.000 0.505 184 P HA 0.151 nan 4.420 nan 0.000 0.268 184 P C -0.731 176.620 177.300 0.085 0.000 1.204 184 P CA 0.162 63.270 63.100 0.014 0.000 0.768 184 P CB 0.375 31.964 31.700 -0.184 0.000 0.842 185 K N 1.771 122.264 120.400 0.155 0.000 2.276 185 K HA 0.385 4.704 4.320 -0.002 0.000 0.285 185 K C 0.355 177.078 176.600 0.206 0.000 1.062 185 K CA -0.345 56.027 56.287 0.143 0.000 0.918 185 K CB 0.465 33.039 32.500 0.122 0.000 1.055 185 K HN 0.483 nan 8.250 nan 0.000 0.477 186 T N 0.409 115.072 114.554 0.182 0.000 2.885 186 T HA 0.482 4.830 4.350 -0.002 0.000 0.285 186 T C -0.475 174.406 174.700 0.301 0.000 1.019 186 T CA -0.879 61.355 62.100 0.224 0.000 1.010 186 T CB 1.420 70.351 68.868 0.106 0.000 1.022 186 T HN 0.793 nan 8.240 nan 0.000 0.466 187 H N 1.278 120.467 119.070 0.198 0.000 2.948 187 H HA 0.620 5.175 4.556 -0.002 0.000 0.315 187 H C -1.929 173.594 175.328 0.325 0.000 1.360 187 H CA -1.310 54.852 56.048 0.190 0.000 1.125 187 H CB 1.674 31.509 29.762 0.121 0.000 1.844 187 H HN 0.779 nan 8.280 nan 0.000 0.529 188 M N 1.802 121.559 119.600 0.262 0.000 2.530 188 M HA 0.419 4.897 4.480 -0.002 0.000 0.307 188 M C -0.974 175.636 176.300 0.516 0.000 1.161 188 M CA -0.504 55.019 55.300 0.371 0.000 0.903 188 M CB 2.269 35.193 32.600 0.539 0.000 1.711 188 M HN 0.928 nan 8.290 nan 0.000 0.451 189 T N -0.684 114.114 114.554 0.407 0.000 2.924 189 T HA 0.519 4.868 4.350 -0.002 0.000 0.291 189 T C -1.135 173.519 174.700 -0.076 0.000 1.045 189 T CA -0.671 61.598 62.100 0.282 0.000 1.015 189 T CB 1.605 70.676 68.868 0.339 0.000 1.103 189 T HN 0.760 nan 8.240 nan 0.000 0.496 190 H N 1.259 120.008 119.070 -0.534 0.000 2.689 190 H HA 0.370 4.924 4.556 -0.002 0.000 0.346 190 H C -1.336 173.534 175.328 -0.764 0.000 1.037 190 H CA -0.495 55.089 56.048 -0.774 0.000 1.234 190 H CB 1.238 30.220 29.762 -1.299 0.000 1.572 190 H HN 0.783 nan 8.280 nan 0.000 0.524 191 H N 2.636 121.448 119.070 -0.430 0.000 2.782 191 H HA 0.318 4.873 4.556 -0.003 0.000 0.347 191 H C -0.560 174.570 175.328 -0.330 0.000 1.038 191 H CA -0.622 55.286 56.048 -0.234 0.000 1.255 191 H CB 1.932 31.594 29.762 -0.167 0.000 1.623 191 H HN 0.699 nan 8.280 nan 0.000 0.525 192 A N 2.796 125.573 122.820 -0.073 0.000 2.451 192 A HA 0.237 4.555 4.320 -0.002 0.000 0.266 192 A C 1.012 178.531 177.584 -0.108 0.000 1.119 192 A CA -0.297 51.677 52.037 -0.105 0.000 0.786 192 A CB 0.255 19.245 19.000 -0.017 0.000 1.061 192 A HN 0.552 nan 8.150 nan 0.000 0.503 193 V N 2.437 122.250 119.914 -0.169 0.000 3.174 193 V HA 0.069 4.188 4.120 -0.002 0.000 0.254 193 V C 1.129 177.132 176.094 -0.153 0.000 1.120 193 V CA 1.850 64.054 62.300 -0.160 0.000 1.114 193 V CB -0.709 30.996 31.823 -0.198 0.000 0.756 193 V HN 1.161 nan 8.190 nan 0.000 0.467 194 S N -0.860 114.734 115.700 -0.178 0.000 2.714 194 S HA 0.163 4.632 4.470 -0.002 0.000 0.280 194 S C -0.010 174.544 174.600 -0.077 0.000 1.200 194 S CA 0.052 58.172 58.200 -0.133 0.000 0.900 194 S CB 0.916 63.979 63.200 -0.229 0.000 1.235 194 S HN 0.187 nan 8.310 nan 0.000 0.512 195 D N 0.381 120.810 120.400 0.049 0.000 2.347 195 D HA -0.005 4.633 4.640 -0.002 0.000 0.215 195 D C 1.228 177.599 176.300 0.119 0.000 0.976 195 D CA 1.380 55.433 54.000 0.088 0.000 0.884 195 D CB -0.533 40.334 40.800 0.111 0.000 0.915 195 D HN 0.776 nan 8.370 nan 0.000 0.526 196 H N -1.531 117.527 119.070 -0.020 0.000 3.058 196 H HA 0.451 5.005 4.556 -0.002 0.000 0.266 196 H C -0.318 174.987 175.328 -0.038 0.000 1.135 196 H CA -0.343 55.693 56.048 -0.021 0.000 1.174 196 H CB 0.425 30.177 29.762 -0.017 0.000 1.581 196 H HN 0.071 nan 8.280 nan 0.000 0.553 197 E N 0.499 120.482 120.200 -0.361 0.000 2.383 197 E HA 0.738 5.086 4.350 -0.002 0.000 0.275 197 E C -1.437 174.994 176.600 -0.283 0.000 0.918 197 E CA -1.077 55.137 56.400 -0.310 0.000 0.764 197 E CB 2.973 32.443 29.700 -0.384 0.000 1.252 197 E HN 0.351 nan 8.360 nan 0.000 0.449 198 A N 1.137 123.761 122.820 -0.327 0.000 2.486 198 A HA 0.600 4.918 4.320 -0.002 0.000 0.300 198 A C -0.861 176.404 177.584 -0.533 0.000 1.048 198 A CA -0.662 51.090 52.037 -0.474 0.000 0.696 198 A CB 1.814 20.403 19.000 -0.684 0.000 1.278 198 A HN 0.408 nan 8.150 nan 0.000 0.405 199 T N 2.760 117.013 114.554 -0.502 0.000 2.749 199 T HA 0.480 4.829 4.350 -0.002 0.000 0.295 199 T C -0.219 174.170 174.700 -0.518 0.000 0.936 199 T CA 0.173 62.011 62.100 -0.437 0.000 1.060 199 T CB -0.062 68.635 68.868 -0.285 0.000 0.904 199 T HN 0.408 nan 8.240 nan 0.000 0.500 200 L N 4.138 125.035 121.223 -0.543 0.000 2.272 200 L HA 0.543 4.881 4.340 -0.002 0.000 0.289 200 L C 0.438 177.199 176.870 -0.183 0.000 1.032 200 L CA -0.685 53.892 54.840 -0.439 0.000 0.810 200 L CB 1.267 42.959 42.059 -0.611 0.000 1.205 200 L HN 0.431 nan 8.230 nan 0.000 0.422 201 R N 2.998 123.510 120.500 0.021 0.000 2.393 201 R HA 0.390 4.729 4.340 -0.002 0.000 0.315 201 R C -1.166 175.256 176.300 0.204 0.000 0.952 201 R CA -0.440 55.695 56.100 0.059 0.000 0.842 201 R CB 1.584 31.735 30.300 -0.248 0.000 1.163 201 R HN 0.673 nan 8.270 nan 0.000 0.450 202 c N 6.529 125.294 118.600 0.275 0.000 2.285 202 c HA 0.503 5.071 4.570 -0.002 0.000 0.335 202 c C -0.908 173.161 174.090 -0.034 0.000 1.267 202 c CA -0.608 55.774 56.329 0.088 0.000 1.762 202 c CB -0.605 41.771 42.510 -0.223 0.000 2.365 202 c HN 0.889 nan 8.230 nan 0.000 0.527 203 W N 4.539 125.811 121.300 -0.046 0.000 2.478 203 W HA 0.599 5.259 4.660 -0.001 0.000 0.318 203 W C 0.007 176.580 176.519 0.089 0.000 1.062 203 W CA -0.360 56.998 57.345 0.022 0.000 1.210 203 W CB 1.427 30.760 29.460 -0.211 0.000 1.325 203 W HN 0.911 nan 8.180 nan 0.000 0.496 204 A N 5.053 128.123 122.820 0.416 0.000 2.304 204 A HA 0.885 5.203 4.320 -0.002 0.000 0.314 204 A C -1.276 176.680 177.584 0.620 0.000 1.187 204 A CA -0.528 51.725 52.037 0.360 0.000 0.810 204 A CB 0.553 19.594 19.000 0.069 0.000 1.183 204 A HN 0.703 nan 8.150 nan 0.000 0.487 205 L N 1.533 123.077 121.223 0.535 0.000 2.350 205 L HA 0.542 4.880 4.340 -0.002 0.000 0.260 205 L C 0.862 177.922 176.870 0.317 0.000 1.015 205 L CA -0.220 54.877 54.840 0.428 0.000 0.821 205 L CB 2.150 44.395 42.059 0.310 0.000 1.370 205 L HN 1.268 nan 8.230 nan 0.000 0.416 206 S N -0.083 115.688 115.700 0.117 0.000 3.549 206 S HA -0.244 4.224 4.470 -0.002 0.000 0.366 206 S C -0.368 174.306 174.600 0.123 0.000 1.012 206 S CA 1.085 59.316 58.200 0.052 0.000 1.141 206 S CB -2.776 60.465 63.200 0.068 0.000 0.910 206 S HN 0.571 nan 8.310 nan 0.000 0.471 207 F N -1.642 118.387 119.950 0.131 0.000 2.440 207 F HA 0.902 5.428 4.527 -0.003 0.000 0.328 207 F C -0.286 175.734 175.800 0.368 0.000 1.070 207 F CA -1.831 56.224 58.000 0.091 0.000 1.011 207 F CB 0.641 39.498 39.000 -0.239 0.000 1.226 207 F HN 0.222 nan 8.300 nan 0.000 0.491 208 Y N 2.107 122.698 120.300 0.484 0.000 2.424 208 Y HA 0.425 4.974 4.550 -0.002 0.000 0.323 208 Y C -2.934 173.271 175.900 0.508 0.000 1.174 208 Y CA -2.182 56.215 58.100 0.495 0.000 1.060 208 Y CB 2.157 40.810 38.460 0.321 0.000 1.314 208 Y HN 0.525 nan 8.280 nan 0.000 0.439 209 P HA 0.167 nan 4.420 nan 0.000 0.282 209 P C -0.089 177.181 177.300 -0.049 0.000 1.286 209 P CA 0.575 63.291 63.100 -0.640 0.000 0.777 209 P CB 0.878 32.263 31.700 -0.527 0.000 1.184 210 A N -0.873 121.696 122.820 -0.419 0.000 1.968 210 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 210 A C 1.139 178.717 177.584 -0.011 0.000 1.169 210 A CA 0.971 52.724 52.037 -0.473 0.000 0.638 210 A CB -1.101 17.126 19.000 -1.287 0.000 0.812 210 A HN 0.572 nan 8.150 nan 0.000 0.446 211 E N 0.159 120.286 120.200 -0.123 0.000 2.585 211 E HA 0.306 4.655 4.350 -0.002 0.000 0.252 211 E C -0.577 175.997 176.600 -0.043 0.000 0.981 211 E CA 0.557 56.892 56.400 -0.108 0.000 0.943 211 E CB -0.196 29.402 29.700 -0.169 0.000 0.923 211 E HN 0.420 nan 8.360 nan 0.000 0.486 212 I N 3.132 123.667 120.570 -0.058 0.000 2.908 212 I HA 0.329 4.498 4.170 -0.002 0.000 0.300 212 I C -1.269 174.782 176.117 -0.110 0.000 1.385 212 I CA -0.460 60.776 61.300 -0.107 0.000 1.004 212 I CB 2.316 40.107 38.000 -0.347 0.000 1.309 212 I HN 0.425 nan 8.210 nan 0.000 0.449 213 T N 6.544 121.033 114.554 -0.108 0.000 2.809 213 T HA 0.564 4.912 4.350 -0.002 0.000 0.284 213 T C -0.838 173.806 174.700 -0.094 0.000 0.992 213 T CA -0.400 61.647 62.100 -0.087 0.000 0.957 213 T CB 1.174 70.001 68.868 -0.067 0.000 0.942 213 T HN 0.266 nan 8.240 nan 0.000 0.439 214 L N 4.039 125.208 121.223 -0.089 0.000 2.349 214 L HA 0.709 5.048 4.340 -0.002 0.000 0.278 214 L C 0.017 176.844 176.870 -0.072 0.000 0.996 214 L CA -0.625 54.153 54.840 -0.103 0.000 0.825 214 L CB 1.901 43.895 42.059 -0.108 0.000 1.243 214 L HN 0.822 nan 8.230 nan 0.000 0.412 215 T N -1.745 112.762 114.554 -0.079 0.000 2.900 215 T HA 0.525 4.874 4.350 -0.002 0.000 0.303 215 T C -1.314 173.380 174.700 -0.010 0.000 1.142 215 T CA -0.729 61.373 62.100 0.004 0.000 1.007 215 T CB 1.452 70.340 68.868 0.032 0.000 1.156 215 T HN 0.373 nan 8.240 nan 0.000 0.490 216 W N 0.941 122.332 121.300 0.152 0.000 2.551 216 W HA 0.630 5.289 4.660 -0.003 0.000 0.330 216 W C 0.191 176.832 176.519 0.203 0.000 1.063 216 W CA -0.536 56.934 57.345 0.209 0.000 1.222 216 W CB 1.873 31.447 29.460 0.190 0.000 1.349 216 W HN 0.679 nan 8.180 nan 0.000 0.536 217 Q N 2.081 122.214 119.800 0.555 0.000 2.413 217 Q HA 0.516 4.854 4.340 -0.002 0.000 0.276 217 Q C -0.835 175.285 176.000 0.199 0.000 1.099 217 Q CA -1.340 54.649 55.803 0.311 0.000 0.814 217 Q CB 2.995 31.874 28.738 0.236 0.000 1.379 217 Q HN 0.343 nan 8.270 nan 0.000 0.436 218 R N 1.673 122.152 120.500 -0.035 0.000 2.388 218 R HA 0.137 4.476 4.340 -0.002 0.000 0.314 218 R C -1.085 175.122 176.300 -0.156 0.000 0.959 218 R CA -0.171 55.729 56.100 -0.334 0.000 0.851 218 R CB 0.523 30.463 30.300 -0.600 0.000 1.168 218 R HN 0.667 nan 8.270 nan 0.000 0.472 219 D N 3.591 123.933 120.400 -0.098 0.000 2.701 219 D HA -0.206 4.432 4.640 -0.002 0.000 0.235 219 D C 0.846 177.142 176.300 -0.006 0.000 1.155 219 D CA 1.975 55.955 54.000 -0.033 0.000 0.649 219 D CB -0.925 39.847 40.800 -0.047 0.000 1.050 219 D HN 1.072 nan 8.370 nan 0.000 0.425 220 G N -0.768 108.046 108.800 0.024 0.000 2.225 220 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.254 220 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.254 220 G C 0.124 175.022 174.900 -0.002 0.000 0.988 220 G CA 0.314 45.425 45.100 0.018 0.000 0.625 220 G HN 0.494 nan 8.290 nan 0.000 0.527 221 E N 1.632 121.828 120.200 -0.006 0.000 2.316 221 E HA 0.271 4.619 4.350 -0.002 0.000 0.275 221 E C -0.385 176.226 176.600 0.019 0.000 1.029 221 E CA -0.486 55.911 56.400 -0.005 0.000 0.871 221 E CB 0.657 30.348 29.700 -0.017 0.000 1.022 221 E HN 0.297 nan 8.360 nan 0.000 0.418 222 D N 2.361 122.771 120.400 0.017 0.000 2.414 222 D HA -0.027 4.612 4.640 -0.002 0.000 0.242 222 D C 0.349 176.689 176.300 0.067 0.000 1.129 222 D CA 0.505 54.529 54.000 0.039 0.000 0.885 222 D CB 0.935 41.745 40.800 0.016 0.000 1.198 222 D HN 0.318 nan 8.370 nan 0.000 0.437 223 Q N 1.168 121.037 119.800 0.116 0.000 2.141 223 Q HA 0.077 4.416 4.340 -0.002 0.000 0.248 223 Q C 1.182 177.252 176.000 0.118 0.000 0.834 223 Q CA -0.071 55.812 55.803 0.134 0.000 1.096 223 Q CB 0.669 29.543 28.738 0.226 0.000 1.189 223 Q HN 0.426 nan 8.270 nan 0.000 0.471 224 T N 0.995 115.600 114.554 0.085 0.000 2.624 224 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 224 T C 1.671 176.401 174.700 0.051 0.000 1.041 224 T CA 1.641 63.780 62.100 0.065 0.000 1.159 224 T CB 0.135 69.025 68.868 0.037 0.000 0.863 224 T HN 0.393 nan 8.240 nan 0.000 0.434 225 Q N 0.342 120.166 119.800 0.039 0.000 2.291 225 Q HA -0.059 4.280 4.340 -0.002 0.000 0.205 225 Q C 1.257 177.273 176.000 0.027 0.000 0.970 225 Q CA 0.877 56.696 55.803 0.026 0.000 0.876 225 Q CB 0.124 28.874 28.738 0.019 0.000 0.935 225 Q HN 0.510 nan 8.270 nan 0.000 0.455 226 D N -0.028 120.395 120.400 0.039 0.000 2.342 226 D HA 0.050 4.688 4.640 -0.002 0.000 0.221 226 D C -0.315 175.997 176.300 0.019 0.000 1.101 226 D CA 0.328 54.342 54.000 0.025 0.000 0.837 226 D CB 0.662 41.481 40.800 0.032 0.000 0.938 226 D HN 0.014 nan 8.370 nan 0.000 0.508 227 T N 0.846 115.433 114.554 0.055 0.000 2.771 227 T HA 0.163 4.512 4.350 -0.002 0.000 0.281 227 T C -0.023 174.719 174.700 0.070 0.000 0.982 227 T CA -0.529 61.625 62.100 0.090 0.000 0.978 227 T CB 2.481 71.463 68.868 0.190 0.000 0.930 227 T HN -0.065 nan 8.240 nan 0.000 0.447 228 E N 2.905 123.158 120.200 0.089 0.000 2.152 228 E HA 0.332 4.680 4.350 -0.002 0.000 0.285 228 E C -1.252 175.361 176.600 0.022 0.000 1.043 228 E CA -0.637 55.806 56.400 0.072 0.000 0.839 228 E CB 0.510 30.300 29.700 0.149 0.000 1.069 228 E HN 0.279 nan 8.360 nan 0.000 0.399 229 L N 6.775 127.935 121.223 -0.104 0.000 2.316 229 L HA 0.263 4.601 4.340 -0.002 0.000 0.280 229 L C -0.641 176.007 176.870 -0.371 0.000 1.006 229 L CA -0.824 53.892 54.840 -0.208 0.000 0.836 229 L CB 1.411 43.414 42.059 -0.093 0.000 1.221 229 L HN 0.356 nan 8.230 nan 0.000 0.418 230 V N 1.638 121.137 119.914 -0.692 0.000 2.834 230 V HA 0.457 4.576 4.120 -0.002 0.000 0.301 230 V C 0.432 176.314 176.094 -0.354 0.000 1.066 230 V CA -0.760 61.163 62.300 -0.629 0.000 1.052 230 V CB 0.732 31.948 31.823 -1.011 0.000 1.021 230 V HN 0.794 nan 8.190 nan 0.000 0.480 231 E N 1.587 121.648 120.200 -0.231 0.000 2.413 231 E HA 0.122 4.470 4.350 -0.002 0.000 0.263 231 E C 0.128 176.674 176.600 -0.091 0.000 1.015 231 E CA 0.032 56.354 56.400 -0.131 0.000 0.916 231 E CB 0.545 30.192 29.700 -0.089 0.000 0.947 231 E HN 0.858 nan 8.360 nan 0.000 0.440 232 T N 4.060 118.596 114.554 -0.030 0.000 2.908 232 T HA 0.028 4.377 4.350 -0.002 0.000 0.301 232 T C 0.325 175.085 174.700 0.099 0.000 1.019 232 T CA 0.397 62.540 62.100 0.071 0.000 1.152 232 T CB 0.063 68.982 68.868 0.085 0.000 0.966 232 T HN 0.411 nan 8.240 nan 0.000 0.540 233 R N 3.235 123.839 120.500 0.173 0.000 2.686 233 R HA 0.543 4.882 4.340 -0.002 0.000 0.283 233 R C -3.245 173.192 176.300 0.228 0.000 0.978 233 R CA -2.533 53.670 56.100 0.172 0.000 0.897 233 R CB 1.417 31.776 30.300 0.099 0.000 1.192 233 R HN 0.264 nan 8.270 nan 0.000 0.457 234 P HA 0.036 nan 4.420 nan 0.000 0.271 234 P C 0.031 177.253 177.300 -0.130 0.000 1.220 234 P CA 0.014 63.032 63.100 -0.136 0.000 0.768 234 P CB 1.533 33.188 31.700 -0.075 0.000 0.848 235 A N 3.444 126.129 122.820 -0.226 0.000 2.119 235 A HA 0.267 4.585 4.320 -0.002 0.000 0.216 235 A C 1.711 179.230 177.584 -0.109 0.000 1.152 235 A CA 1.332 53.297 52.037 -0.120 0.000 0.708 235 A CB -1.124 17.801 19.000 -0.124 0.000 0.805 235 A HN 0.680 nan 8.150 nan 0.000 0.460 236 G N -0.071 108.635 108.800 -0.156 0.000 2.195 236 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.224 236 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.224 236 G C 0.352 175.185 174.900 -0.112 0.000 0.990 236 G CA 0.786 45.819 45.100 -0.112 0.000 0.639 236 G HN 0.812 nan 8.290 nan 0.000 0.514 237 D N -0.252 120.067 120.400 -0.134 0.000 2.440 237 D HA 0.444 5.082 4.640 -0.002 0.000 0.216 237 D C 1.660 177.886 176.300 -0.123 0.000 1.150 237 D CA 0.568 54.505 54.000 -0.105 0.000 0.832 237 D CB -0.219 40.533 40.800 -0.081 0.000 0.992 237 D HN 1.578 nan 8.370 nan 0.000 0.502 238 G N 0.051 108.739 108.800 -0.186 0.000 2.179 238 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.220 238 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.220 238 G C 0.467 175.230 174.900 -0.228 0.000 0.990 238 G CA 0.346 45.340 45.100 -0.175 0.000 0.646 238 G HN 0.804 nan 8.290 nan 0.000 0.517 239 T N -1.610 112.754 114.554 -0.317 0.000 2.937 239 T HA 0.835 5.184 4.350 -0.002 0.000 0.283 239 T C -0.226 174.042 174.700 -0.720 0.000 1.012 239 T CA -0.824 61.101 62.100 -0.292 0.000 0.997 239 T CB 2.274 71.064 68.868 -0.131 0.000 1.136 239 T HN 0.426 nan 8.240 nan 0.000 0.551 240 F N -0.420 119.259 119.950 -0.452 0.000 2.611 240 F HA 0.638 5.164 4.527 -0.002 0.000 0.324 240 F C 0.308 175.557 175.800 -0.917 0.000 1.061 240 F CA -0.981 56.629 58.000 -0.651 0.000 0.954 240 F CB 2.418 41.015 39.000 -0.671 0.000 1.301 240 F HN 0.580 nan 8.300 nan 0.000 0.482 241 Q N 0.883 120.596 119.800 -0.145 0.000 2.456 241 Q HA 0.651 4.989 4.340 -0.002 0.000 0.283 241 Q C -1.517 174.730 176.000 0.411 0.000 1.084 241 Q CA -1.332 54.605 55.803 0.224 0.000 0.801 241 Q CB 3.831 32.738 28.738 0.282 0.000 1.434 241 Q HN 0.534 nan 8.270 nan 0.000 0.419 242 K N 1.299 121.986 120.400 0.478 0.000 2.598 242 K HA 0.436 4.754 4.320 -0.002 0.000 0.271 242 K C -2.044 174.627 176.600 0.117 0.000 0.947 242 K CA -0.582 55.823 56.287 0.196 0.000 0.854 242 K CB 1.789 34.404 32.500 0.192 0.000 1.401 242 K HN 0.747 nan 8.250 nan 0.000 0.415 243 W N 1.200 122.384 121.300 -0.193 0.000 3.031 243 W HA 0.834 5.493 4.660 -0.002 0.000 0.337 243 W C -1.883 174.499 176.519 -0.227 0.000 1.187 243 W CA -1.090 56.012 57.345 -0.405 0.000 1.166 243 W CB 1.396 30.206 29.460 -1.084 0.000 1.437 243 W HN 0.676 nan 8.180 nan 0.000 0.551 244 A N 1.380 124.382 122.820 0.304 0.000 2.393 244 A HA 0.875 5.194 4.320 -0.002 0.000 0.306 244 A C -1.392 176.574 177.584 0.636 0.000 1.050 244 A CA -0.550 51.717 52.037 0.382 0.000 0.724 244 A CB 1.354 20.497 19.000 0.239 0.000 1.248 244 A HN 1.285 nan 8.150 nan 0.000 0.424 245 A N 1.146 124.273 122.820 0.512 0.000 2.401 245 A HA 0.852 5.170 4.320 -0.002 0.000 0.310 245 A C -0.473 177.053 177.584 -0.096 0.000 1.075 245 A CA -0.246 51.909 52.037 0.196 0.000 0.746 245 A CB 1.457 20.498 19.000 0.069 0.000 1.277 245 A HN 2.163 nan 8.150 nan 0.000 0.425 246 V N -0.525 119.101 119.914 -0.479 0.000 2.876 246 V HA 0.793 4.912 4.120 -0.002 0.000 0.312 246 V C -0.565 175.215 176.094 -0.524 0.000 1.085 246 V CA -0.855 61.119 62.300 -0.543 0.000 0.945 246 V CB 1.379 32.686 31.823 -0.859 0.000 1.017 246 V HN 0.649 nan 8.190 nan 0.000 0.428 247 V N 4.565 124.255 119.914 -0.374 0.000 2.364 247 V HA 0.582 4.700 4.120 -0.002 0.000 0.272 247 V C 0.225 176.100 176.094 -0.364 0.000 1.036 247 V CA -0.107 61.985 62.300 -0.346 0.000 0.880 247 V CB 1.235 32.924 31.823 -0.224 0.000 0.991 247 V HN 1.056 nan 8.190 nan 0.000 0.460 248 V N 4.235 123.884 119.914 -0.443 0.000 2.680 248 V HA 0.734 4.852 4.120 -0.002 0.000 0.309 248 V C -2.766 173.205 176.094 -0.205 0.000 1.052 248 V CA -3.008 59.061 62.300 -0.385 0.000 0.908 248 V CB 1.923 33.303 31.823 -0.739 0.000 1.001 248 V HN 0.629 nan 8.190 nan 0.000 0.431 249 P HA 0.166 nan 4.420 nan 0.000 0.264 249 P C 0.024 177.318 177.300 -0.009 0.000 1.193 249 P CA 0.454 63.545 63.100 -0.015 0.000 0.763 249 P CB 0.422 32.149 31.700 0.045 0.000 0.810 250 S N 2.602 118.297 115.700 -0.007 0.000 2.544 250 S HA 0.311 4.780 4.470 -0.002 0.000 0.290 250 S C 1.565 176.193 174.600 0.046 0.000 1.276 250 S CA 1.241 59.451 58.200 0.017 0.000 1.075 250 S CB -0.564 62.651 63.200 0.025 0.000 0.849 250 S HN 0.882 nan 8.310 nan 0.000 0.494 251 G N 3.144 111.978 108.800 0.058 0.000 2.218 251 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.216 251 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.216 251 G C 0.285 175.240 174.900 0.091 0.000 0.994 251 G CA -0.090 45.051 45.100 0.069 0.000 0.637 251 G HN 0.628 nan 8.290 nan 0.000 0.505 252 Q N -0.216 119.648 119.800 0.107 0.000 2.186 252 Q HA 0.334 4.673 4.340 -0.002 0.000 0.241 252 Q C 1.293 177.443 176.000 0.249 0.000 0.849 252 Q CA -0.120 55.784 55.803 0.168 0.000 1.053 252 Q CB 0.439 29.295 28.738 0.196 0.000 1.146 252 Q HN 0.530 nan 8.270 nan 0.000 0.475 253 E N 0.792 121.097 120.200 0.176 0.000 2.418 253 E HA -0.187 4.161 4.350 -0.002 0.000 0.197 253 E C 1.341 178.136 176.600 0.324 0.000 1.026 253 E CA 0.819 57.331 56.400 0.187 0.000 0.862 253 E CB 0.205 29.975 29.700 0.117 0.000 0.799 253 E HN 0.418 nan 8.360 nan 0.000 0.518 254 Q N -0.467 119.496 119.800 0.272 0.000 2.280 254 Q HA 0.154 4.492 4.340 -0.002 0.000 0.201 254 Q C 1.163 177.282 176.000 0.199 0.000 0.890 254 Q CA 0.067 56.012 55.803 0.236 0.000 0.947 254 Q CB 0.450 29.287 28.738 0.165 0.000 1.081 254 Q HN 0.015 nan 8.270 nan 0.000 0.502 255 R N -0.183 120.452 120.500 0.224 0.000 2.432 255 R HA 0.231 4.570 4.340 -0.002 0.000 0.260 255 R C -0.862 175.375 176.300 -0.106 0.000 0.935 255 R CA -0.012 56.112 56.100 0.042 0.000 1.080 255 R CB 0.598 30.865 30.300 -0.054 0.000 1.155 255 R HN 0.218 nan 8.270 nan 0.000 0.531 256 Y N -0.052 120.354 120.300 0.176 0.000 2.409 256 Y HA 0.260 4.809 4.550 -0.002 0.000 0.343 256 Y C 0.333 176.482 175.900 0.415 0.000 0.973 256 Y CA -0.944 57.331 58.100 0.292 0.000 1.064 256 Y CB 2.172 40.736 38.460 0.173 0.000 1.207 256 Y HN -0.127 nan 8.280 nan 0.000 0.452 257 T N -0.874 113.994 114.554 0.524 0.000 2.841 257 T HA 0.469 4.817 4.350 -0.002 0.000 0.283 257 T C -0.870 173.774 174.700 -0.092 0.000 1.000 257 T CA -0.797 61.410 62.100 0.178 0.000 0.977 257 T CB 1.176 70.036 68.868 -0.014 0.000 0.979 257 T HN 0.772 nan 8.240 nan 0.000 0.446 258 c N 4.472 122.720 118.600 -0.585 0.000 2.341 258 c HA 0.591 5.159 4.570 -0.002 0.000 0.338 258 c C -0.375 173.301 174.090 -0.691 0.000 1.257 258 c CA -0.365 55.404 56.329 -0.933 0.000 1.883 258 c CB -0.725 41.058 42.510 -1.212 0.000 2.334 258 c HN 0.997 nan 8.230 nan 0.000 0.524 259 H N 4.313 123.205 119.070 -0.297 0.000 2.547 259 H HA 0.515 5.070 4.556 -0.002 0.000 0.342 259 H C -0.916 174.316 175.328 -0.159 0.000 1.048 259 H CA -0.358 55.593 56.048 -0.163 0.000 1.204 259 H CB 1.783 31.485 29.762 -0.099 0.000 1.493 259 H HN 0.510 nan 8.280 nan 0.000 0.511 260 V N 3.888 123.781 119.914 -0.035 0.000 2.444 260 V HA 0.228 4.347 4.120 -0.002 0.000 0.294 260 V C -0.191 175.885 176.094 -0.030 0.000 1.022 260 V CA -0.763 61.498 62.300 -0.065 0.000 0.850 260 V CB 1.845 33.613 31.823 -0.092 0.000 0.992 260 V HN 0.717 nan 8.190 nan 0.000 0.426 261 Q N 3.816 123.593 119.800 -0.038 0.000 2.333 261 Q HA 0.620 4.958 4.340 -0.002 0.000 0.267 261 Q C -1.004 175.001 176.000 0.007 0.000 1.012 261 Q CA -0.500 55.292 55.803 -0.018 0.000 0.824 261 Q CB 2.264 30.982 28.738 -0.033 0.000 1.290 261 Q HN 0.839 nan 8.270 nan 0.000 0.449 262 H N 1.034 120.046 119.070 -0.096 0.000 3.068 262 H HA 0.044 4.598 4.556 -0.002 0.000 0.342 262 H C -0.285 175.016 175.328 -0.046 0.000 1.284 262 H CA -0.233 55.755 56.048 -0.100 0.000 1.181 262 H CB 2.015 31.695 29.762 -0.137 0.000 1.898 262 H HN 0.866 nan 8.280 nan 0.000 0.540 263 E N 2.038 121.909 120.200 -0.548 0.000 2.204 263 E HA -0.085 4.264 4.350 -0.002 0.000 0.195 263 E C 1.427 178.013 176.600 -0.023 0.000 0.990 263 E CA 1.317 57.560 56.400 -0.263 0.000 0.821 263 E CB -0.193 29.315 29.700 -0.320 0.000 0.750 263 E HN 0.734 nan 8.360 nan 0.000 0.477 264 G N 0.310 109.242 108.800 0.221 0.000 2.813 264 G HA2 0.044 4.002 3.960 -0.002 0.000 0.209 264 G HA3 0.044 4.002 3.960 -0.002 0.000 0.209 264 G C 0.497 175.508 174.900 0.185 0.000 1.150 264 G CA -0.232 45.035 45.100 0.278 0.000 0.785 264 G HN 0.057 nan 8.290 nan 0.000 0.535 265 L N 0.974 122.294 121.223 0.162 0.000 2.265 265 L HA 0.278 4.616 4.340 -0.002 0.000 0.288 265 L C -1.229 175.674 176.870 0.056 0.000 1.058 265 L CA -1.785 53.110 54.840 0.092 0.000 0.809 265 L CB 1.970 44.075 42.059 0.076 0.000 1.179 265 L HN -0.077 nan 8.230 nan 0.000 0.429 266 P HA -0.114 nan 4.420 nan 0.000 0.215 266 P C -0.148 177.166 177.300 0.022 0.000 1.153 266 P CA 1.216 64.335 63.100 0.031 0.000 0.853 266 P CB 0.225 31.942 31.700 0.029 0.000 0.788 267 K N -1.323 119.091 120.400 0.024 0.000 2.427 267 K HA 0.457 4.775 4.320 -0.002 0.000 0.252 267 K C -2.841 173.772 176.600 0.021 0.000 0.931 267 K CA -2.772 53.527 56.287 0.019 0.000 0.793 267 K CB 0.986 33.496 32.500 0.017 0.000 1.211 267 K HN -0.282 nan 8.250 nan 0.000 0.426 268 P HA 0.039 nan 4.420 nan 0.000 0.266 268 P C -0.769 176.545 177.300 0.023 0.000 1.195 268 P CA 0.005 63.119 63.100 0.022 0.000 0.768 268 P CB 0.417 32.134 31.700 0.028 0.000 0.838 269 L N 2.461 123.689 121.223 0.008 0.000 2.334 269 L HA 0.363 4.702 4.340 -0.002 0.000 0.277 269 L C 0.479 177.319 176.870 -0.049 0.000 1.075 269 L CA 0.016 54.847 54.840 -0.015 0.000 0.804 269 L CB 0.988 43.031 42.059 -0.028 0.000 1.174 269 L HN 0.311 nan 8.230 nan 0.000 0.438 270 T N 4.016 118.522 114.554 -0.079 0.000 2.809 270 T HA 0.606 4.955 4.350 -0.002 0.000 0.284 270 T C -0.624 173.974 174.700 -0.169 0.000 0.992 270 T CA -0.451 61.524 62.100 -0.208 0.000 0.957 270 T CB 1.291 70.079 68.868 -0.132 0.000 0.942 270 T HN 0.083 nan 8.240 nan 0.000 0.439 271 L N 2.966 124.053 121.223 -0.227 0.000 2.346 271 L HA 0.734 5.073 4.340 -0.002 0.000 0.274 271 L C 0.064 176.908 176.870 -0.044 0.000 1.007 271 L CA -0.660 54.116 54.840 -0.107 0.000 0.818 271 L CB 1.853 43.857 42.059 -0.091 0.000 1.284 271 L HN 0.493 nan 8.230 nan 0.000 0.424 272 R N 1.305 121.841 120.500 0.061 0.000 2.725 272 R HA 0.312 4.651 4.340 -0.002 0.000 0.277 272 R C -1.585 174.856 176.300 0.237 0.000 0.987 272 R CA -0.677 55.532 56.100 0.181 0.000 0.901 272 R CB 1.555 31.933 30.300 0.130 0.000 1.207 272 R HN 0.722 nan 8.270 nan 0.000 0.463 273 W N 6.290 127.694 121.300 0.173 0.000 2.485 273 W HA 0.155 4.813 4.660 -0.002 0.000 0.315 273 W C -0.903 175.665 176.519 0.083 0.000 1.304 273 W CA 0.515 57.940 57.345 0.133 0.000 1.345 273 W CB 0.385 29.940 29.460 0.158 0.000 1.368 273 W HN 0.793 nan 8.180 nan 0.000 0.497 274 E N 0.000 119.991 120.200 -0.348 0.000 2.725 274 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 274 E CA 0.000 56.272 56.400 -0.213 0.000 0.976 274 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440